This page lists papers that cite LAMMPS via the original 1995 J Comp Phys paper discussed here, which includes a discussion of the basic parallel algorithms in LAMMPS. Papers that describe later algorithmic development in LAMMPS are also listed here.
This list is generated from the ISI WWW of Knowledge bibliographic database. Many of the papers listed include discussions of simulation results generated with LAMMPS, but some describe other codes or algorithms and may only cite LAMMPS in passing.
If your paper is not listed here for some reason, feel free to send us the info. If the simulations in your paper produced cool pictures or animations, we'll be pleased to add them to the Pictures or Movies pages, if you send email to the developers.
At the end of the year, papers published in 2013 that cite LAMMPS will be posted here.
Computing Transport in Materials, M. Pinto, V. G. R. Palla, A. Nandgaonkar, chapter 10 in Molecular Modeling for the Design of Novel Performance Chemicals and Materials, edited by Beena Rai, CRC Press 2012, ISBN: 978-1-4398-4078-8.
On the absolute thermodynamics of water from computer simulations: A comparison of first-principles molecular dynamics, reactive and empirical force fields, Pascal, Tod A. and Schaerf, Daniel and Jung, Yousung and Kuehne, Thomas D., JOURNAL OF CHEMICAL PHYSICS, 137, (2012). (DOI: 10.1063/1.4771974) (abstract)
Colloquium: Modeling the dynamics of multicellular systems: Application to tissue engineering, Kosztin, Ioan and Vunjak-Novakovic, Gordana and Forgacs, Gabor, REVIEWS OF MODERN PHYSICS, 84, 1791-1805 (2012). (DOI: 10.1103/RevModPhys.84.1791) (abstract)
Liquid Dimethyl Carbonate: A Quantum Chemical and Molecular Dynamics Study, Reddy, Sandeep K. and Balasubramanian, Sundaram, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 14892-14902 (2012). (DOI: 10.1021/jp309374m) (abstract)
Alcohol and Thiol Adsorption on (Oxy)hydroxide and Carbon Surfaces: Molecular Dynamics Simulation and Desorption Experiments, Greathouse, Jeffery A. and Hart, David B. and Ochs, Margaret E., JOURNAL OF PHYSICAL CHEMISTRY C, 116, 26756-26764 (2012). (DOI: 10.1021/jp305275q) (abstract)
Potential energy surface for graphene on graphene: Ab initio derivation, analytical description, and microscopic interpretation, Reguzzoni, M. and Fasolino, A. and Molinari, E. and Righi, M. C., PHYSICAL REVIEW B, 86, (2012). (DOI: 10.1103/PhysRevB.86.245434) (abstract)
Random Block Copolymers: Structure, Dynamics, and Mechanical Properties in the Bulk and at Selective Substrates, Steinmueller, Birger and Mueller, Marcus and Hambrecht, Keith R. and Bedrov, Dmitry, MACROMOLECULES, 45, 9841-9853 (2012). (DOI: 10.1021/ma302151z) (abstract)
Effect of microstructural anisotropy on the fluid-particle drag force and the stability of the uniformly fluidized state, Holloway, W. and Sun, J. and Sundaresan, S., JOURNAL OF FLUID MECHANICS, 713, 27-49 (2012). (DOI: 10.1017/jfm.2012.425) (abstract)
Simulation of Forces between Humid Amorphous Silica Surfaces: A Comparison of Empirical Atomistic Force Fields, Leroch, Sabine and Wendland, Martin, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 26247-26261 (2012). (DOI: 10.1021/jp302428b) (abstract)
Multiscale Simulation as a Framework for the Enhanced Design of Nanodiamond-Polyethylenimine-Based Gene Delivery, Kim, Hansung and Bin Man, Han and Saha, Biswajit and Kopacz, Adrian M. and Lee, One-Sun and Schatz, George C. and Ho, Dean and Liu, Wing Kam, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 3, 3791-3797 (2012). (DOI: 10.1021/jz301756e) (abstract)
Atomistic modeling of long-term evolution of twist boundaries under vacancy supersaturation, Martinez, Enrique and Caro, Alfredo, PHYSICAL REVIEW B, 86, (2012). (DOI: 10.1103/PhysRevB.86.214109) (abstract)
Molecular Dynamics Studies of Fluid/Oil Interfaces for Improved Oil Recovery Processes, de Lara, Lucas S. and Michelon, Mateus F. and Miranda, Caetano R., JOURNAL OF PHYSICAL CHEMISTRY B, 116, 14667-14676 (2012). (DOI: 10.1021/jp310172j) (abstract)
Gas Diffusion, Energy Transport, and Thermal Accommodation in Single-Walled Carbon Nanotube Aerogels, Schiffres, Scott N. and Kim, Kyu Hun and Hu, Lin and McGaughey, Alan J. H. and Islam, Mohammad F. and Malen, Jonathan A., ADVANCED FUNCTIONAL MATERIALS, 22, 5251-5258 (2012). (DOI: 10.1002/adfm.201201285) (abstract)
Fully Atomistic Simulations of the Response of Silica Nanoparticle Coatings to Alkane Solvents, Peters, Brandon L. and Lane, J. Matthew D. and Ismail, Ahmed E. and Grest, Gary S., LANGMUIR, 28, 17443-17449 (2012). (DOI: 10.1021/la3023166) (abstract)
Analytical bond-order potential for the Cd-Zn-Te ternary system, Ward, D. K. and Zhou, X. W. and Wong, B. M. and Doty, F. P. and Zimmerman, J. A., PHYSICAL REVIEW B, 86, (2012). (DOI: 10.1103/PhysRevB.86.245203) (abstract)
The role of confinement on stress-driven grain boundary motion in nanocrystalline aluminum thin films, Gianola, Daniel S. and Farkas, Diana and Gamarra, Martin and He, Mo-rigen, JOURNAL OF APPLIED PHYSICS, 112, (2012). (DOI: 10.1063/1.4770357) (abstract)
Molecular dynamics simulation of amorphous silica under uniaxial tension: From bulk to nanowire, Yuan, Fenglin and Huang, Liping, JOURNAL OF NON-CRYSTALLINE SOLIDS, 358, 3481-3487 (2012). (DOI: 10.1016/j.jnoncrysol.2012.05.045) (abstract)
Evaluating Mohr-Coulomb yield criterion for plastic flow in model metallic glasses, Vargonen, Muhammed and Huang, Liping and Shi, Yunfeng, JOURNAL OF NON-CRYSTALLINE SOLIDS, 358, 3488-3494 (2012). (DOI: 10.1016/j.jnoncrysol.2012.05.021) (abstract)
Assembling three-dimensional nanostructures on metal surfaces with a reversible vertical single-atom manipulation: A theoretical modeling, Yang, Tian-Xing and Ye, Xiang and Huang, Lei and Xie, Yi-Qun and Ke, San-Huang, APPLIED SURFACE SCIENCE, 263, 139-142 (2012). (DOI: 10.1016/j.apsusc.2012.09.016) (abstract)
Comparison of molecular dynamics methods and interatomic potentials for calculating the thermal conductivity of silicon, Howell, P. C., JOURNAL OF CHEMICAL PHYSICS, 137, (2012). (DOI: 10.1063/1.4767516) (abstract)
Multiscale reactive molecular dynamics, Knight, Chris and Lindberg, Gerrick E. and Voth, Gregory A., JOURNAL OF CHEMICAL PHYSICS, 137, (2012). (DOI: 10.1063/1.4743958) (abstract)
The elastic depinning transition of vortex lattices in two dimensions, Di Scala, N. and Olive, E. and Lansac, Y. and Fily, Y. and Soret, J. C., NEW JOURNAL OF PHYSICS, 14, (2012). (DOI: 10.1088/1367-2630/14/12/123027) (abstract)
Development and Validation of a ReaxFF Reactive Force Field for Fe/Al/Ni Alloys: Molecular Dynamics Study of Elastic Constants, Diffusion, and Segregation, Shin, Yun Kyung and Kwak, Hyunwook and Zou, Chenyu and Vasenkov, Alex V. and van Duin, Adri C. T., JOURNAL OF PHYSICAL CHEMISTRY A, 116, 12163-12174 (2012). (DOI: 10.1021/jp308507x) (abstract)
Porous Carbon Nanotube Membranes for Separation of H-2/CH4 and CO2/CH4 Mixtures, Bucior, Benjamin J. and Chen, De-Li and Liu, Jinchen and Johnson, J. Karl, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 25904-25910 (2012). (DOI: 10.1021/jp3098022) (abstract)
Insights into Microscopic Diffusion Processes at a Solid/Fluid Interface under Supercritical Conditions: A Study of the Aqueous Calcite (10(1)over-bar4) Surface, Lu, Chun-Yaung and Perez, Danny and Hickmott, Donald D. and Voter, Arthur F., JOURNAL OF PHYSICAL CHEMISTRY C, 116, 25934-25942 (2012). (DOI: 10.1021/jp310391d) (abstract)
Magnetic Anisotropy Effects on the Behavior of a Carbon Nanotube Functionalized by Magnetic Nanoparticles Under External Magnetic Fields, Panczyk, Tomasz and Drach, Mateusz and Szabelski, Pawel and Jagusiak, Anna, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 26091-26101 (2012). (DOI: 10.1021/jp3101442) (abstract)
No-slip boundary conditions and forced flow in multiparticle collision dynamics, Bolintineanu, Dan S. and Lechman, Jeremy B. and Plimpton, Steven J. and Grest, Gary S., PHYSICAL REVIEW E, 86, (2012). (DOI: 10.1103/PhysRevE.86.066703) (abstract)
Nanoparticle Permeation Induces Water Penetration, Ion Transport, and Lipid Flip-Flop, Song, Bo and Yuan, Huajun and Pham, Sydney V. and Jameson, Cynthia J. and Murad, Sohail, LANGMUIR, 28, 16989-17000 (2012). (DOI: 10.1021/la302879r) (abstract)
Dendritic Brushes under Good Solvent Conditions: A Simulation Study, Gergidis, Leonidas N. and Kalogirou, Andreas and Vlahos, Costas, LANGMUIR, 28, 17176-17185 (2012). (DOI: 10.1021/la3039957) (abstract)
Confined fluid and the fluid-solid transition: Evidence from absolute free energy calculations, Wan, Li and Iacovella, Christopher R. and Nguyen, Trung D. and Docherty, Hugh and Cummings, Peter T., PHYSICAL REVIEW B, 86, (2012). (DOI: 10.1103/PhysRevB.86.214105) (abstract)
Enhancing phonon transmission across a Si/Ge interface by atomic roughness: First-principles study with the Green's function method, Tian, Zhiting and Esfarjani, Keivan and Chen, Gang, PHYSICAL REVIEW B, 86, (2012). (DOI: 10.1103/PhysRevB.86.235304) (abstract)
Dynamics of nanoparticle adhesion, Carrillo, Jan-Michael Y. and Dobrynin, Andrey V., JOURNAL OF CHEMICAL PHYSICS, 137, (2012). (DOI: 10.1063/1.4769389) (abstract)
Step free energies at faceted solid-liquid interfaces from equilibrium molecular dynamics simulations, Frolov, T. and Asta, M., JOURNAL OF CHEMICAL PHYSICS, 137, (2012). (DOI: 10.1063/1.4769381) (abstract)
Reactive Molecular Dynamics of the Initial Oxidation Stages of Ni(111) in Pure Water: Effect of an Applied Electric Field, Assowe, O. and Politano, O. and Vignal, V. and Arnoux, P. and Diawara, B. and Verners, O. and van Duin, A. C. T., JOURNAL OF PHYSICAL CHEMISTRY A, 116, 11796-11805 (2012). (DOI: 10.1021/jp306932a) (abstract)
Molecular Dynamics Simulations of Alkylsilane Monolayers on Silica Nanoasperities: Impact of Surface Curvature on Monolayer Structure and Pathways for Energy Dissipation in Tribological Contacts, Ewers, Bradley W. and Batteas, James D., JOURNAL OF PHYSICAL CHEMISTRY C, 116, 25165-25177 (2012). (DOI: 10.1021/jp303097v) (abstract)
Capillary wave propagation during the delamination of graphene by the precursor films in electro-elasto-capillarity, Zhu, Xueyan and Yuan, Quanzi and Zhao, Ya-Pu, SCIENTIFIC REPORTS, 2, (2012). (DOI: 10.1038/srep00927) (abstract)
Mechanism and dynamics of shrinking island grains in mazed bicrystal thin films of Au, Radetic, T. and Ophus, C. and Olmsted, D. L. and Asta, M. and Dahmen, U., ACTA MATERIALIA, 60, 7051-7063 (2012). (DOI: 10.1016/j.actamat.2012.09.012) (abstract)
Orientation- and microstructure-dependent deformation in metal nanowires under bending, Zhu, Wenpeng and Wang, Hongtao and Yang, Wei, ACTA MATERIALIA, 60, 7112-7122 (2012). (DOI: 10.1016/j.actamat.2012.09.018) (abstract)
A study on phase transformation of monocrystalline silicon due to ultra-precision polishing by molecular dynamics simulation, Zhang, Lin and Zhao, Hongwei and Ma, Zhichao and Huang, Hu and Shi, Chengli and Zhang, Wenshuang, AIP ADVANCES, 2, (2012). (DOI: 10.1063/1.4763462) (abstract)
Size effects in the elastic deformation behavior of metallic nanoparticles, Armstrong, Patrick and Peukert, Wolfgang, JOURNAL OF NANOPARTICLE RESEARCH, 14, (2012). (DOI: 10.1007/s11051-012-1288-4) (abstract)
Thermodynamic properties of gold-water nanofluids using molecular dynamics, Puliti, Gianluca and Paolucci, Samuel and Sen, Mihir, JOURNAL OF NANOPARTICLE RESEARCH, 14, (2012). (DOI: 10.1007/s11051-012-1296-4) (abstract)
Diffusion of the vacancy defect leading to the formation of multi-shell structures in the nanowire and nanobridge, Lee, Wen-Jay and Pao, Chun-Wei and Wang, Yeng-Tseng and Su, Wan-Sheng and Chang, Jee-Gong, JOURNAL OF APPLIED PHYSICS, 112, (2012). (DOI: 10.1063/1.4766406) (abstract)
Competition between attraction and diffusion in nanoscale non-equilibrium aggregation, Wang BoYang and Deng Li and Wang YanTing, SCIENCE CHINA-PHYSICS MECHANICS \& ASTRONOMY, 55, 2237-2243 (2012). (DOI: 10.1007/s11433-012-4949-5) (abstract)
Computationally Efficient Multiconfigurational Reactive Molecular Dynamics, Yamashita, Takefumi and Peng, Yuxing and Knight, Chris and Voth, Gregory A., JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8, 4863-4875 (2012). (DOI: 10.1021/ct3006437) (abstract)
Computational Modeling of Grain Boundaries in ZrB2: Implications for Lattice Thermal Conductivity, Lawson, John W. and Daw, Murray S. and Squire, Thomas H. and Bauschlicher, Jr., Charles W., JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 95, 3971-3978 (2012). (DOI: 10.1111/jace.12037) (abstract)
Effects of Surface Charge and Electric Field on the Interfacial Thermal Resistance at Liquid/Solid Interfaces, Ge Song and Chen Min, ACTA PHYSICO-CHIMICA SINICA, 28, 2939-2943 (2012). (DOI: 10.3866/PKU.WHXB201209042) (abstract)
Size-Dependent Deformation of Nanocrystalline Pt Nanopillars, Gu, X. Wendy and Loynachan, Colleen N. and Wu, Zhaoxuan and Zhang, Yong-Wei and Srolovitz, David J. and Greer, Julia R., NANO LETTERS, 12, 6385-6392 (2012). (DOI: 10.1021/nl3036993) (abstract)
Investigation on mechanical properties of silicon nitride composite reinforced by SiC nanoparticles, Liao, Ningbo and Ma, Guang and Zhang, Miao and Xue, Wei, JOURNAL OF COMPOSITE MATERIALS, 46, 3321-3324 (2012). (DOI: 10.1177/0021998312440127) (abstract)
The force-field derivation and atomistic simulation of HMX-fluoropolymer mixture explosives, Long, Yao and Liu, Yong-Gang and Nie, Fu-De and Chen, Jun, COLLOID AND POLYMER SCIENCE, 290, 1855-1866 (2012). (DOI: 10.1007/s00396-012-2705-z) (abstract)
A diffusion and curvature dependent surface elastic model with application to stress analysis of anode in lithium ion battery, Zang, Jin-Liang and Zhao, Ya-Pu, INTERNATIONAL JOURNAL OF ENGINEERING SCIENCE, 61, 156-170 (2012). (DOI: 10.1016/j.ijengsci.2012.06.018) (abstract)
Molecular dynamics simulation of heat transfer with effects of fluid-lattice interactions, Li, Qibin and Liu, Chao, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 55, 8088-8092 (2012). (DOI: 10.1016/j.ijheatmasstransfer.2012.08.045) (abstract)
Bead-spring models of entangled polymer melts: Comparison of hard-core and soft-core potentials, Sliozberg, Yelena R. and Sirk, Timothy W. and Brennan, John K. and Andzelm, Jan W., JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 50, 1694-1698 (2012). (DOI: 10.1002/polb.23175) (abstract)
The MD simulation of thermal properties of plutonium dioxide, Wan Mingjie and Zhang Li and Du Jiguang and Huang Duohui and Wang Lili and Jiang Gang, PHYSICA B-CONDENSED MATTER, 407, 4595-4599 (2012). (DOI: 10.1016/j.physb.2012.08.010) (abstract)
A molecular dynamics investigation on thermal conductivity of graphynes, Zhang, Y. Y. and Pei, Q. X. and Wang, C. M., COMPUTATIONAL MATERIALS SCIENCE, 65, 406-410 (2012). (DOI: 10.1016/j.commatsci.2012.07.044) (abstract)
Breakdown of the Schmid law in homogeneous and heterogeneous nucleation events of slip and twinning in magnesium, Barrett, C. D. and El Kadiri, Haitham and Tschopp, M. A., JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 60, 2084-2099 (2012). (DOI: 10.1016/j.jmps.2012.06.015) (abstract)
A predictive multiscale computational framework for viscoelastic properties of linear polymers, Li, Ying and Tang, Shan and Abberton, Brendan C. and Kroger, Martin and Burkhart, Craig and Jiang, Bing and Papakonstantopoulos, George J. and Poldneff, Mike and Liu, Wing Kam, POLYMER, 53, 5935-5952 (2012). (DOI: 10.1016/j.polymer.2012.09.055) (abstract)
Hydrophobic Segregation, Phase Transitions and the Anomalous Thermodynamics of Water/Methanol Mixtures, Pascal, Tod A. and Goddard, III, William A., JOURNAL OF PHYSICAL CHEMISTRY B, 116, 13905-13912 (2012). (DOI: 10.1021/jp309693d) (abstract)
Simulation of Water Transport Through Functionalized Single-Walled Carbon Nanotubes (SWCNTs), Hughes, Zak E. and Shearer, Cameron J. and Shapter, Joe and Gale, Julian D., JOURNAL OF PHYSICAL CHEMISTRY C, 116, 24943-24953 (2012). (DOI: 10.1021/jp307679h) (abstract)
Nanoparticle effects on the water-oil interfacial tension, Fan, Heng and Striolo, Alberto, PHYSICAL REVIEW E, 86, (2012). (DOI: 10.1103/PhysRevE.86.051610) (abstract)
Local order and dynamic properties of liquid AuxSi1-x alloys by molecular dynamics simulations, Jakse, N. and Nguyen, T. L. T. and Pasturel, A., JOURNAL OF CHEMICAL PHYSICS, 137, (2012). (DOI: 10.1063/1.4767777) (abstract)
Static and dynamic properties of poly(3-hexylthiophene) films at liquid/vacuum interfaces, Yimer, Yeneneh Y. and Tsige, Mesfin, JOURNAL OF CHEMICAL PHYSICS, 137, (2012). (DOI: 10.1063/1.4767395) (abstract)
Low-temperature elastic anomalies in CaTiO3: dynamical characterization, Placeres-Jimenez, R. and Goncalves, L. G. V. and Rino, J. P. and Fraygola, B. and Nascimento, W. J. and Eiras, J. A., JOURNAL OF PHYSICS-CONDENSED MATTER, 24, (2012). (DOI: 10.1088/0953-8984/24/47/475401) (abstract)
Heat dissipation at a graphene-substrate interface, Xu, Zhiping and Buehler, Markus J., JOURNAL OF PHYSICS-CONDENSED MATTER, 24, (2012). (DOI: 10.1088/0953-8984/24/47/475305) (abstract)
Size effects on the wave propagation and deformation pattern in copper nanobars under symmetric longitudinal impact loading, Jiang, Shan and Chen, Zhen and Gan, Yong and Oloriegbe, Suleiman Y. and Sewell, Thomas D. and Thompson, Donald L., JOURNAL OF PHYSICS D-APPLIED PHYSICS, 45, (2012). (DOI: 10.1088/0022-3727/45/47/475305) (abstract)
Brownian Dynamics Simulation of Comicellization of Amphiphilic Block Copolymers with Different Tail Lengths, Hafezi, Mohammad-Javad and Sharif, Farhad, LANGMUIR, 28, 16243-16253 (2012). (DOI: 10.1021/la303686h) (abstract)
Microstructure of Single Chain Quaternary Ammonium Cations Intercalated into Montmorillonite: A Molecular Dynamics Study, Zhao, Qian and Burns, Susan E., LANGMUIR, 28, 16393-16400 (2012). (DOI: 10.1021/la303422p) (abstract)
On the unzipping of multiwalled carbon nanotubes, dos Santos, R. P. B. and Perim, E. and Autreto, P. A. S. and Brunetto, Gustavo and Galvao, D. S., NANOTECHNOLOGY, 23, (2012). (DOI: 10.1088/0957-4484/23/46/465702) (abstract)
Shear-induced alignment and dynamics of elongated granular particles, Boerzsoenyi, Tamas and Szabo, Balazs and Wegner, Sandra and Harth, Kirsten and Toeroek, Janos and Somfai, Ellak and Bien, Tomasz and Stannarius, Ralf, PHYSICAL REVIEW E, 86, (2012). (DOI: 10.1103/PhysRevE.86.051304) (abstract)
Hypervelocity Impact Effect of Molecules from Enceladus' Plume and Titan's Upper Atmosphere on NASA's Cassini Spectrometer from Reactive Dynamics Simulation, Jaramillo-Botero, Andres and An, Qi and Cheng, Mu-Jeng and Goddard, III, William A. and Beegle, Luther W. and Hodyss, Robert, PHYSICAL REVIEW LETTERS, 109, (2012). (DOI: 10.1103/PhysRevLett.109.213201) (abstract)
Surface effects on the dual-mode vibration of < 1 1 0 > silver nanowires with different cross-sections, Zhan, H. F. and Gu, Y. T., JOURNAL OF PHYSICS D-APPLIED PHYSICS, 45, (2012). (DOI: 10.1088/0022-3727/45/46/465304) (abstract)
Morphology and in-plane thermal conductivity of hybrid graphene sheets, Liu, Bo and Reddy, C. D. and Jiang, Jinwu and Baimova, Julia A. and Dmitriev, Sergey V. and Nazarov, Ayrat A. and Zhou, Kun, APPLIED PHYSICS LETTERS, 101, (2012). (DOI: 10.1063/1.4767388) (abstract)
A Combined Experimental-Computational Study on the Effect of Topology on Carbon Dioxide Adsorption in Zeolitic Imidazolate Frameworks, Morris, William and He, Ning and Ray, Keith G. and Klonowski, Peter and Furukawa, Hiroyasu and Daniels, Isaak N. and Houndonougbo, Yao A. and Asta, Mark and Yaghi, Omar M. and Laird, Brian B., JOURNAL OF PHYSICAL CHEMISTRY C, 116, 24084-24090 (2012). (DOI: 10.1021/jp307170a) (abstract)
Investigation of adsorption of polymers on metallic nanowires: A molecular dynamics study, Mirabbaszadeh, Kavoos and Zaminpayma, Esmaeil, APPLIED SURFACE SCIENCE, 261, 242-246 (2012). (DOI: 10.1016/j.apsusc.2012.07.152) (abstract)
Growth and properties of Cu thin film deposited on Si(001) substrate: A molecular dynamics simulation study, Zhang, Jun and Liu, Chong and Shu, Yonghua and Fan, Jing, APPLIED SURFACE SCIENCE, 261, 690-696 (2012). (DOI: 10.1016/j.apsusc.2012.08.082) (abstract)
MesoBioNano exploreruA universal program for multiscale computer simulations of complex molecular structure and dynamics, Solov'yov, Ilia A. and Yakubovich, Alexander V. and Nikolaev, Pavel V. and Volkovets, Ilya and Solov'yov, Andrey V., JOURNAL OF COMPUTATIONAL CHEMISTRY, 33, 2412-2439 (2012). (DOI: 10.1002/jcc.23086) (abstract)
Explicit Solvent Simulations of Friction between Brush Layers of Charged and Neutral Bottle-Brush Macromolecules, Carrillo, Jan-Michael Y. and Brown, W. Michael and Dobrynin, Andrey V., MACROMOLECULES, 45, 8880-8891 (2012). (DOI: 10.1021/ma3015849) (abstract)
Free Energy Barriers to Evaporation of Water in Hydrophobic Confinement, Sharma, Sumit and Debenedetti, Pablo G., JOURNAL OF PHYSICAL CHEMISTRY B, 116, 13282-13289 (2012). (DOI: 10.1021/jp308362h) (abstract)
Development and application of a particle-particle particle-mesh Ewald method for dispersion interactions, Isele-Holder, Rolf E. and Mitchell, Wayne and Ismail, Ahmed E., JOURNAL OF CHEMICAL PHYSICS, 137, (2012). (DOI: 10.1063/1.4764089) (abstract)
Beat phenomena in metal nanowires, and their implications for resonance-based elastic property measurements, Zhan, Haifei and Gu, Yuantong and Park, Harold S., NANOSCALE, 4, 6779-6785 (2012). (DOI: 10.1039/c2nr31545a) (abstract)
Universal Viscosity Behavior of Polymer Nanocomposites, Kalathi, Jagannathan T. and Grest, Gary S. and Kumar, Sanat K., PHYSICAL REVIEW LETTERS, 109, (2012). (DOI: 10.1103/PhysRevLett.109.198301) (abstract)
Rippling instabilities in suspended nanoribbons, Wang, Hailong and Upmanyu, Moneesh, PHYSICAL REVIEW B, 86, (2012). (DOI: 10.1103/PhysRevB.86.205411) (abstract)
Carbon dioxide enhances fragility of ice crystals, Qin, Zhao and Buehler, Markus J., JOURNAL OF PHYSICS D-APPLIED PHYSICS, 45, (2012). (DOI: 10.1088/0022-3727/45/44/445302) (abstract)
Atomistic simulations of the interactions of hydrogen with dislocations in fcc metals, Tang, Yizhe and El-Awady, Jaafar A., PHYSICAL REVIEW B, 86, (2012). (DOI: 10.1103/PhysRevB.86.174102) (abstract)
Surface effects on the radiation response of nanoporous Au foams, Fu, E. G. and Caro, M. and Zepeda-Ruiz, L. A. and Wang, Y. Q. and Baldwin, K. and Bringa, E. and Nastasi, M. and Caro, A., APPLIED PHYSICS LETTERS, 101, (2012). (DOI: 10.1063/1.4764528) (abstract)
Site-dipole field and vortices in confined water, Dickey, Allison N. and Stevens, Mark J., PHYSICAL REVIEW E, 86, (2012). (DOI: 10.1103/PhysRevE.86.051601) (abstract)
Numerical simulation of wave formation in an oblique impact of plates by the method of molecular dynamics, Kiselev, S. P., JOURNAL OF APPLIED MECHANICS AND TECHNICAL PHYSICS, 53, 907-917 (2012). (DOI: 10.1134/S0021894412060144) (abstract)
Nanoscale Perturbations of Room Temperature Ionic Liquid Structure at Charged and Uncharged Interfaces, Zhou, Hua and Rouha, Michael and Feng, Guang and Lee, Sang Soo and Docherty, Hugh and Fenter, Paul and Cummings, Peter T. and Fulvio, Pasquale F. and Dai, Sheng and McDonough, John and Presser, Volker and Gogotsi, Yury, ACS NANO, 6, 9818-9827 (2012). (DOI: 10.1021/nn303355b) (abstract)
Determination of free energy of the crystal-melt interface, Pisarev, V. V., HIGH TEMPERATURE, 50, 717-721 (2012). (DOI: 10.1134/S0018151X1205015X) (abstract)
Kinetics and energy states of nanoclusters in the initial stage of homogeneous condensation at high supersaturation degrees, Vorontsov, A. G. and Gel'chinskii, B. R. and Korenchenko, A. E., JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS, 115, 789-797 (2012). (DOI: 10.1134/S1063776112100160) (abstract)
Thermal conductivity of defective graphene, Zhang, Y. Y. and Cheng, Y. and Pei, Q. X. and Wang, C. M. and Xiang, Y., PHYSICS LETTERS A, 376, 3668-3672 (2012). (DOI: 10.1016/j.physleta.2012.10.048) (abstract)
Anomalous diffusivity in ionic liquids: A molecular dynamics study, Ivanovskis, G. and Norman, G. E. and Usmanova, D. R., DOKLADY PHYSICS, 57, 427-430 (2012). (DOI: 10.1134/S1028335812110055) (abstract)
Molecular dynamics study of dynamical contact between a nanoscale tip and substrate for atomic force microscopy experiments, Kim, Hojin and Venturini, Gabriela and Strachan, Alejandro, JOURNAL OF APPLIED PHYSICS, 112, (2012). (DOI: 10.1063/1.4762016) (abstract)
Morphology-influenced thermal conductivity of polyethylene single chains and crystalline fibers, Zhang, Teng and Luo, Tengfei, JOURNAL OF APPLIED PHYSICS, 112, (2012). (DOI: 10.1063/1.4759293) (abstract)
Study of interatomic potential and thermal structural properties of beta-Zn4Sb3, Li, Guodong and Li, Yao and Liu, Lisheng and Zhang, Qingjie and Zhai, Pengcheng, MATERIALS RESEARCH BULLETIN, 47, 3558-3567 (2012). (DOI: 10.1016/j.materresbull.2012.06.059) (abstract)
Thermal conductivity and the isotope effect in Li2O, Lu, H. and Murphy, S. T. and Rushton, M. J. D. and Parfitt, D. C. and Grimes, R. W., FUSION ENGINEERING AND DESIGN, 87, 1834-1838 (2012). (DOI: 10.1016/j.fusengdes.2012.08.008) (abstract)
Fundamental study of extreme UV resist line edge roughness: Characterization, experiment, and modeling, Ayothi, Ramakrishnan and Singh, Lovejeet and Hishiro, Yoshi and Pitera, Jed W. and Sundberg, Linda K. and Sanchez, Martha I. and Bozano, Luisa and Virwani, Kumar and Truong, Hoa D. and Arellano, Noel and Petrillo, Karen and Wallraff, Gregory M. and Hinsberg, William D. and Hua, Yueming, JOURNAL OF VACUUM SCIENCE \& TECHNOLOGY B, 30, (2012). (DOI: 10.1116/1.4767235) (abstract)
Structure and Mechanical Properties of Human Trichocyte Keratin Intermediate Filament Protein, Chou, Chia-Ching and Buehler, Markus J., BIOMACROMOLECULES, 13, 3522-3532 (2012). (DOI: 10.1021/bm301254u) (abstract)
Atomistic Simulations of the ZnO(1(2)over-bar10)/Water Interface: A Comparison between First-Principles, Tight-Binding, and Empirical Methods, Holthaus, Svea Grosse and Koeppen, Susan and Frauenheim, Thomas and Ciacchi, Lucio Colombi, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8, 4517-4526 (2012). (DOI: 10.1021/ct3007106) (abstract)
Carbon Nanotube Container: Complexes of C50H10 with Small Molecules, Dodziuk, Helena and Korona, Tatiana and Lomba, Enrique and Bores, Cecilia, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8, 4546-4555 (2012). (DOI: 10.1021/ct300546c) (abstract)
Crack tip plasticity in single crystal UO2: Atomistic simulations, Zhang, Yongfeng and Liu, Xiang-Yang and Millett, Paul C. and Tonks, Michael and Andersson, David A. and Biner, Bulent, JOURNAL OF NUCLEAR MATERIALS, 430, 96-105 (2012). (DOI: 10.1016/j.jnucmat.2012.06.044) (abstract)
Effect of Carboxylation on Carbon Nanotube Aqueous Dispersibility: A Predictive Coarse-Grained Molecular Dynamics Approach, Chiu, Chi-cheng and DeVane, Russell H. and Klein, Michael L. and Shinoda, Wataru and Moore, Preston B. and Nielsen, Steven O., JOURNAL OF PHYSICAL CHEMISTRY C, 116, 23102-23106 (2012). (DOI: 10.1021/jp307545m) (abstract)
Si/Ge Superlattice Nanowires with Ultralow Thermal Conductivity, Hu, Ming and Poulikakos, Dimos, NANO LETTERS, 12, 5487-5494 (2012). (DOI: 10.1021/nl301971k) (abstract)
Dynamic characteristics of nanoindentation in Ni: A molecular dynamics simulation study, Imran, Muhammad and Hussain, Fayyaz and Rashid, Muhammad and Ahmad, S. A., CHINESE PHYSICS B, 21, (2012). (DOI: 10.1088/1674-1056/21/11/116201) (abstract)
Thermal conductivity of silicon and carbon hybrid monolayers: a molecular dynamics study, Wang, Lin and Sun, Huai, JOURNAL OF MOLECULAR MODELING, 18, 4811-4818 (2012). (DOI: 10.1007/s00894-012-1482-4) (abstract)
Mechanical properties of non-accreting neutron star crusts, Hoffman, Kelsey and Heyl, Jeremy, MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY, 426, 2404-2412 (2012). (DOI: 10.1111/j.1365-2966.2012.21921.x) (abstract)
Theoretical study of impacting and desensitizing for HMX-graphite mixture explosive, Long, Y. and Liu, Y. G. and Nie, F. D. and Chen, J., SHOCK WAVES, 22, 605-614 (2012). (DOI: 10.1007/s00193-012-0394-7) (abstract)
Collapse-expansion transition of elastic shell induced by grafted polymer chains, Chai, Aihua and Zhang, Dong and Chen, Hongping and Wen, Xiaohui and He, Linli and Zhang, Linxi, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 50, 1480-1488 (2012). (DOI: 10.1002/polb.23144) (abstract)
Propagation of solitary waves in 2D granular media: A numerical study, Awasthi, Amnaya P. and Smith, Kyle J. and Geubelle, Philippe H. and Lambros, John, MECHANICS OF MATERIALS, 54, 100-112 (2012). (DOI: 10.1016/j.mechmat.2012.07.005) (abstract)
A Molecular Dynamics Simulation Study of the Cavitation Pressure in Liquid Al, Hoyt, Jeffrey J. and Potter, Alice A., METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 43A, 3972-3977 (2012). (DOI: 10.1007/s11661-011-0846-1) (abstract)
A molecular dynamics study of the thermal conductivity of graphene nanoribbons containing dispersed Stone-Thrower-Wales defects, Ng, T. Y. and Yeo, J. J. and Liu, Z. S., CARBON, 50, 4887-4893 (2012). (DOI: 10.1016/j.carbon.2012.06.017) (abstract)
Molecular dynamic modelling of fatigue crack growth in aluminium using LEFM boundary conditions, White, Paul, INTERNATIONAL JOURNAL OF FATIGUE, 44, 141-150 (2012). (DOI: 10.1016/j.ijfatigue.2012.05.005) (abstract)
Carbon tri-interstitial defect: A model for the D-II center, Jiang, Chao and Morgan, Dane and Szlufarska, Izabela, PHYSICAL REVIEW B, 86, (2012). (DOI: 10.1103/PhysRevB.86.144118) (abstract)
Can Dynamic Contact Angle Be Measured Using Molecular Modeling?, Malani, Ateeque and Raghavanpillai, Anilkumar and Wysong, Ernest B. and Rutledge, Gregory C., PHYSICAL REVIEW LETTERS, 109, (2012). (DOI: 10.1103/PhysRevLett.109.184501) (abstract)
Conformations of a Dipolar Solute in a Stockmayer Solvent Channel, Yi, Taeil and Wang, Qian and Lichter, Seth, LANGMUIR, 28, 15286-15293 (2012). (DOI: 10.1021/la303252c) (abstract)
Metastable Lennard-Jones fluids. I. Shear viscosity, Baidakov, Vladimir G. and Protsenko, Sergey P. and Kozlova, Zaliya R., JOURNAL OF CHEMICAL PHYSICS, 137, (2012). (DOI: 10.1063/1.4758806) (abstract)
Simulations of Shocked Methane Including Self-Consistent Semiclassical Quantum Nuclear Effects, Qi, Tingting and Reed, Evan J., JOURNAL OF PHYSICAL CHEMISTRY A, 116, 10451-10459 (2012). (DOI: 10.1021/jp308068c) (abstract)
Molecular dynamics simulations of the contact angle between water droplets and graphite surfaces, Sergi, Danilo and Scocchi, Giulio and Ortona, Alberto, FLUID PHASE EQUILIBRIA, 332, 173-177 (2012). (DOI: 10.1016/j.fluid.2012.07.010) (abstract)
Coarse-Grained Molecular Dynamics Simulation of Surfactants in Aqueous Solution, Chen Jingfei and Hao Jingcheng, PROGRESS IN CHEMISTRY, 24, 1890-1896 (2012). (DOI: ) (abstract)
Monte Carlo Simulation of Short Chain Branched Polyolefins: Structure and Properties, Moorthi, Krzysztof and Kamio, Kazunori and Ramos, Javier and Theodorou, Doros N., MACROMOLECULES, 45, 8453-8466 (2012). (DOI: 10.1021/ma301322v) (abstract)
Heterogeneous Segmental Dynamics during Creep and Constant Strain Rate Deformations of Rod-Containing Polymer Nanocomposites, Toepperwein, Gregory N. and Schweizer, Kenneth S. and Riggleman, Robert A. and de Pablo, Juan J., MACROMOLECULES, 45, 8467-8481 (2012). (DOI: 10.1021/ma301501z) (abstract)
Thermodynamic Consistency between Analytic Integral Equation Theory and Coarse-Grained Molecular Dynamics Simulations of Homopolymer Melts, McCarty, J. and Clark, A. J. and Lyubimov, I. Y. and Guenza, M. G., MACROMOLECULES, 45, 8482-8493 (2012). (DOI: 10.1021/ma301502w) (abstract)
Inclusion Free Energy of Nanoparticles in Polymer Brushes, Merlitz, Holger and Wu, Chen-Xu and Sommer, Jens-Uwe, MACROMOLECULES, 45, 8494-8501 (2012). (DOI: 10.1021/ma301781b) (abstract)
Dynamics of Ti, N, and TiNx (x=1-3) admolecule transport on TiN(001) surfaces, Sangiovanni, D. G. and Edstrom, D. and Hultman, L. and Chirita, V. and Petrov, I. and Greene, J. E., PHYSICAL REVIEW B, 86, (2012). (DOI: 10.1103/PhysRevB.86.155443) (abstract)
On the applicability of carbon nanotubes as nanomechanical probes and manipulators, Jin, Kai and Feng, Xiqiao and Ng, Tuck Wah and Xu, Zhiping, NANOTECHNOLOGY, 23, (2012). (DOI: 10.1088/0957-4484/23/41/415502) (abstract)
Early Stages of the HIV-1 Capsid Protein Lattice Formation, Grime, John M. A. and Voth, Gregory A., BIOPHYSICAL JOURNAL, 103, 1774-1783 (2012). (DOI: 10.1016/j.bpj.2012.09.007) (abstract)
Facilitated Diffusion on Mobile DNA: Configurational Traps and Sequence Heterogeneity, Brackley, C. A. and Cates, M. E. and Marenduzzo, D., PHYSICAL REVIEW LETTERS, 109, (2012). (DOI: 10.1103/PhysRevLett.109.168103) (abstract)
Tuning the band gap of bilayer graphene by ion implantation: Insight from computational studies, Zhao, Shijun and Xue, Jianming, PHYSICAL REVIEW B, 86, (2012). (DOI: 10.1103/PhysRevB.86.165428) (abstract)
Research on the effects of machining-induced subsurface damages on mono-crystalline silicon via molecular dynamics simulation, Zhao, Hongwei and Shi, Chengli and Zhang, Peng and Zhang, Lin and Huang, Hu and Yan, Jiwang, APPLIED SURFACE SCIENCE, 259, 66-71 (2012). (DOI: 10.1016/j.apsusc.2012.06.087) (abstract)
Influence of grain boundary properties on spall strength: Grain boundary energy and excess volume, Fensin, S. J. and Valone, S. M. and Cerreta, E. K. and Gray, III, G. T., JOURNAL OF APPLIED PHYSICS, 112, (2012). (DOI: 10.1063/1.4761816) (abstract)
Thermal and mechanical response of 0001-oriented GaN nanowires during tensile loading and unloading, Jung, Kwangsub and Cho, Maenghyo and Zhou, Min, JOURNAL OF APPLIED PHYSICS, 112, (2012). (DOI: 10.1063/1.4759282) (abstract)
Thermodynamic Consistency in Variable-Level Coarse Graining of Polymeric Liquids, Clark, A. J. and McCarty, J. and Lyubimov, I. Y. and Guenza, M. G., PHYSICAL REVIEW LETTERS, 109, (2012). (DOI: 10.1103/PhysRevLett.109.168301) (abstract)
OBGMX: A web-based generator of GROMACS topologies for molecular and periodic systems using the universal force field, Garberoglio, Giovanni, JOURNAL OF COMPUTATIONAL CHEMISTRY, 33, 2204-2208 (2012). (DOI: 10.1002/jcc.23049) (abstract)
Discrete particle simulation of radial segregation in horizontally rotating drum: Effects of drum-length and non-rotating end-plates, Chand, Ram and Khaskheli, Murad Ali and Qadir, Abdul and Ge, Baoliang and Shi, Qingfan, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 391, 4590-4596 (2012). (DOI: 10.1016/j.physa.2012.05.019) (abstract)
Note: Free energy calculations for atomic solids through the Einstein crystal/molecule methodology using GROMACS and LAMMPS, Aragones, J. L. and Valeriani, C. and Vega, C., JOURNAL OF CHEMICAL PHYSICS, 137, (2012). (DOI: 10.1063/1.4758700) (abstract)
Pseudo hard-sphere potential for use in continuous molecular-dynamics simulation of spherical and chain molecules, Jover, J. and Haslam, A. J. and Galindo, A. and Jackson, G. and Mueller, E. A., JOURNAL OF CHEMICAL PHYSICS, 137, (2012). (DOI: 10.1063/1.4754275) (abstract)
Role of Specific Cations and Water Entropy on the Stability of Branched DNA Motif Structures, Pascal, Tod A. and Goddard, III, William A. and Maiti, Prabal K. and Vaidehi, Nagarajan, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 12159-12167 (2012). (DOI: 10.1021/jp306473u) (abstract)
Frictional Properties of Mixed Fluorocarbon/Hydrocarbon Silane Monolayers: A Simulation Study, Lewis, J. Ben and Vilt, Steven G. and Rivera, Jose L. and Jennings, G. Kane and McCabe, Clare, LANGMUIR, 28, 14218-14226 (2012). (DOI: 10.1021/la3024315) (abstract)
Ultralow Liquid/Solid Friction in Carbon Nanotubes: Comprehensive Theory for Alcohols, Alkanes, OMCTS, and Water, Falk, Kerstin and Sedlmeier, Felix and Joly, Laurent and Netz, Roland R. and Bocquet, Lyderic, LANGMUIR, 28, 14261-14272 (2012). (DOI: 10.1021/la3029403) (abstract)
Hydrodynamics of Capillary Imbibition under Nanoconfinement, Stroberg, Wylie and Keten, Sinan and Liu, Wing Kam, LANGMUIR, 28, 14488-14495 (2012). (DOI: 10.1021/la302292w) (abstract)
Variation of Weak Polyelectrolyte Persistence Length through an Electrostatic Contour Length, Cranford, Steven W. and Buehler, Markus J., MACROMOLECULES, 45, 8067-8082 (2012). (DOI: 10.1021/ma3008465) (abstract)
Coarse-Grained Simulation Studies of Effects of Polycation Architecture on Structure of the Polycation and Polycation-Polyanion Complexes, Elder, Robert M. and Jayaraman, Arthi, MACROMOLECULES, 45, 8083-8096 (2012). (DOI: 10.1021/ma3011944) (abstract)
Dynamics of Model lonomer Melts of Various Architectures, Hall, Lisa M. and Stevens, Mark J. and Frischknecht, Amalie L., MACROMOLECULES, 45, 8097-8108 (2012). (DOI: 10.1021/ma301308n) (abstract)
Molecular dynamics prediction of interfacial strength and validation through atomic force microscopy, Galan, Ulises and Sodano, Henry A., APPLIED PHYSICS LETTERS, 101, (2012). (DOI: 10.1063/1.4758988) (abstract)
Nucleation-Controlled Distributed Plasticity in Penta-twinned Silver Nanowires, Filleter, Tobin and Ryu, Seunghwa and Kang, Keonwook and Yin, Jie and Bernal, Rodrigo A. and Sohn, Kwonnam and Li, Shuyou and Huang, Jiaxing and Cai, Wei and Espinosa, Horacio D., SMALL, 8, 2986-2993 (2012). (DOI: 10.1002/smll.201200522) (abstract)
Natural stiffening increases flaw tolerance of biological fibers, Giesa, Tristan and Pugno, Nicola M. and Buehler, Markus J., PHYSICAL REVIEW E, 86, (2012). (DOI: 10.1103/PhysRevE.86.041902) (abstract)
Coarse-Grained Molecular Simulation of Self-Assembly for Nonionic Surfactants on Graphene Nanostructures, Wu, Dan and Yang, Xiaoning, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 12048-12056 (2012). (DOI: 10.1021/jp3043939) (abstract)
Tailored Reactivity of Ni+Al Nanocomposites: Microstructural Correlations, Manukyan, Khachatur V. and Mason, B. Aaron and Groven, Lori J. and Lin, Ya-Cheng and Cherukara, Mathew and Son, Steven F. and Strachan, Alejandro and Mukasyan, Alexander S., JOURNAL OF PHYSICAL CHEMISTRY C, 116, 21027-21038 (2012). (DOI: 10.1021/jp303407e) (abstract)
Friction by Shear Deformations in Multilayer Graphene, Reguzzoni, M. and Fasolino, A. and Molinari, E. and Righi, M. C., JOURNAL OF PHYSICAL CHEMISTRY C, 116, 21104-21108 (2012). (DOI: 10.1021/jp306929g) (abstract)
Competition between Collapse and Breakup in Nanometer-Sized Thin Rings Using Molecular Dynamics and Continuum Modeling, Trung Dac Nguyen and Fuentes-Cabrera, Miguel and Fowlkes, Jason D. and Diez, Javier A. and Gonzalez, Alejandro G. and Kondic, Lou and Rack, Philip D., LANGMUIR, 28, 13960-13967 (2012). (DOI: 10.1021/la303093f) (abstract)
Study of Nb epitaxial growth on Cu(111) at sub-monolayer level, Clavero, Cesar and Guisinger, Nathan P. and Srinivasan, Srivilliputhur G. and Lukaszew, Rosa A., JOURNAL OF APPLIED PHYSICS, 112, (2012). (DOI: 10.1063/1.4759119) (abstract)
Experimental and molecular dynamics study of the growth of crystalline TiO2, Houska, J. and Mraz, S. and Schneider, J. M., JOURNAL OF APPLIED PHYSICS, 112, (2012). (DOI: 10.1063/1.4757010) (abstract)
A band-pass filter approach within molecular dynamics for the prediction of intrinsic quality factors of nanoresonators, Vallabhaneni, Ajit K. and Ruan, Xiulin and Rhoads, Jeffrey F. and Murthy, Jayathi, JOURNAL OF APPLIED PHYSICS, 112, (2012). (DOI: 10.1063/1.4754450) (abstract)
Influence of rolling friction on single spout fluidized bed simulation, Goniva, Christoph and Kloss, Christoph and Deen, Niels G. and Kuipers, Johannes A. M. and Pirker, Stefan, PARTICUOLOGY, 10, 582-591 (2012). (DOI: 10.1016/j.partic.2012.05.002) (abstract)
Atomistic characterization of pseudoelasticity and shape memory in NiTi nanopillars, Zhong, Yuan and Gall, Ken and Zhu, Ting, ACTA MATERIALIA, 60, 6301-6311 (2012). (DOI: 10.1016/j.actamat.2012.08.004) (abstract)
Molecular dynamics simulation of rotational relaxation in nitrogen: Implications for rotational collision number models, Valentini, Paolo and Zhang, Chonglin and Schwartzentruber, Thomas E., PHYSICS OF FLUIDS, 24, (2012). (DOI: 10.1063/1.4757119) (abstract)
Competing deformation mechanisms in nanocrystalline metals and alloys: Coupled motion versus grain boundary sliding, Schaefer, Jonathan and Albe, Karsten, ACTA MATERIALIA, 60, 6076-6085 (2012). (DOI: 10.1016/j.actamat.2012.07.044) (abstract)
Hydrogen absorption in Pd nanoparticles of different shapes, Crespo, Eduardo A. and Ruda, Margarita and Ramos de Debiaggi, Susana and Bringa, Eduardo M. and Braschi, Fabian U. and Bertolino, Graciela, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 37, 14831-14837 (2012). (DOI: 10.1016/j.ijhydene.2011.12.075) (abstract)
Thermal Transport in Functionalized Graphene, Kim, Jeong Yun and Lee, Joo-Hyoung and Grossman, Jeffrey C., ACS NANO, 6, 9050-9057 (2012). (DOI: 10.1021/nn3031595) (abstract)
Molecular dynamics study of soft matter: Potential dependence of depletion forces, Kim, Sangrak, JOURNAL OF THE KOREAN PHYSICAL SOCIETY, 61, 1102-1107 (2012). (DOI: 10.3938/jkps.61.1102) (abstract)
Water-Driven Cavity-Ligand Binding: Comparison of Thermodynamic Signatures from Coarse-Grained and Atomic-Level Simulations, Baron, Riccardo and Molinero, Valeria, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8, 3696-3704 (2012). (DOI: 10.1021/ct300121r) (abstract)
Molecular Dynamics Simulations of Star Polymeric Molecules with Diblock Arms, a Comparative Study, Swope, William C. and Carr, Amber C. and Parker, Amanda J. and Sly, Joseph and Miller, Robert D. and Rice, Julia E., JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8, 3733-3749 (2012). (DOI: 10.1021/ct300188e) (abstract)
Atomistic modeling of penny-shaped and through-thickness cracks in bcc iron, Ersland, C. H. and Vatne, I. R. and Thaulow, C., MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 20, (2012). (DOI: 10.1088/0965-0393/20/7/075004) (abstract)
Implicit solvent model for effective molecular dynamics simulations of systems composed of colloid nanoparticles and carbon nanotubes, Panczyk, Tomasz and Szabelski, Pawel and Drach, Mateusz, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 383, 55-62 (2012). (DOI: 10.1016/j.jcis.2012.06.035) (abstract)
Inception of plasticity in copper single crystal in presence of stacking fault tetrahedra, Salehinia, I. and Bahr, D. F., MATERIALS SCIENCE AND TECHNOLOGY, 28, 1141-1146 (2012). (DOI: 10.1179/1743284712Y.0000000014) (abstract)
Boundary treatment effects on molecular dynamics simulations of interface thermal resistance, Barisik, Murat and Beskok, Ali, JOURNAL OF COMPUTATIONAL PHYSICS, 231, 7881-7892 (2012). (DOI: 10.1016/j.jcp.2012.07.026) (abstract)
Influence of typical defects on thermal conductivity of graphene nanoribbons: An equilibrium molecular dynamics simulation, Yang, Dong and Ma, Fei and Sun, Yunjin and Hu, Tingwei and Xu, Kewei, APPLIED SURFACE SCIENCE, 258, 9926-9931 (2012). (DOI: 10.1016/j.apsusc.2012.06.052) (abstract)
Dendrimer building toolkit: Model building and characterization of various dendrimer architectures, Maingi, Vishal and Jain, Vaibhav and Bharatam, Prasad V. and Maiti, Prabal K., JOURNAL OF COMPUTATIONAL CHEMISTRY, 33, 1997-2011 (2012). (DOI: 10.1002/jcc.23031) (abstract)
Comparing the effects of dispersed Stone-Thrower-Wales defects and double vacancies on the thermal conductivity of graphene nanoribbons, Yeo, Jing Jie and Liu, Zishun and Ng, Teng Yong, NANOTECHNOLOGY, 23, (2012). (DOI: 10.1088/0957-4484/23/38/385702) (abstract)
Molecular dynamics of irradiation-induced defect production in GaN nanowires, Ren, Wei and Kuronen, Antti and Nordlund, Kai, PHYSICAL REVIEW B, 86, (2012). (DOI: 10.1103/PhysRevB.86.104114) (abstract)
Length-dependent thermal conductivity of single extended polymer chains, Liu, Jun and Yang, Ronggui, PHYSICAL REVIEW B, 86, (2012). (DOI: 10.1103/PhysRevB.86.104307) (abstract)
Effects of weak disorder on stress-wave anisotropy in centered square nonlinear granular crystals, Leonard, A. and Daraio, C. and Awasthi, A. and Geubelle, P., PHYSICAL REVIEW E, 86, (2012). (DOI: 10.1103/PhysRevE.86.031305) (abstract)
Transformation of non-orthogonal X-junction of single-walled carbon nanotubes into parallel junction by heating, Yang, Xueming and Zhang, Pu and Han, Zhonghe and Chen, Dongci and To, Albert C., CHEMICAL PHYSICS LETTERS, 547, 42-46 (2012). (DOI: 10.1016/j.cplett.2012.08.008) (abstract)
Electron Transfer Reaction Dynamics of p-Nitroaniline in Water from Liquid to Supercritical Conditions, Osawa, Koji and Terazima, Masahide and Kimura, Yoshifumi, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 11508-11516 (2012). (DOI: 10.1021/jp305970r) (abstract)
Insights into the Charge Carrier Terahertz Mobility in Polyfluorenes from Large-Scale Atomistic Simulations and Time-Resolved Terahertz Spectroscopy, Vukmirovic, Nenad and Ponseca, Jr., Carlito S. and Nemec, Hynek and Yartsev, Arkady and Sundstrom, Villy, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 19665-19672 (2012). (DOI: 10.1021/jp3055262) (abstract)
Structure of the Clathrate/Solution Interface and Mechanism of Cross-Nucleation of Clathrate Hydrates, Nguyen, Andrew H. and Jacobson, Liam C. and Molinero, Valeria, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 19828-19838 (2012). (DOI: 10.1021/jp305468s) (abstract)
Application of the wavelet transform to nanoscale thermal transport, Baker, Christopher H. and Jordan, Donald A. and Norris, Pamela M., PHYSICAL REVIEW B, 86, (2012). (DOI: 10.1103/PhysRevB.86.104306) (abstract)
Molecular Dynamics simulation of electrical field induced conformational transition and associated frictional performance of monomolecular films, Ma, X. and Shrotriya, Pranav, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 45, (2012). (DOI: 10.1088/0022-3727/45/37/375306) (abstract)
Computational study of thermal dependence of accommodation coefficients in a nano-channel and the prediction of velocity profiles, Prabha, Sooraj K. and Sathian, Sarith P., COMPUTERS \& FLUIDS, 68, 47-53 (2012). (DOI: 10.1016/j.compfluid.2012.07.021) (abstract)
Buckling instability of carbon nanoscrolls, Zhang, Zhao and Huang, Yinjun and Li, Teng, JOURNAL OF APPLIED PHYSICS, 112, (2012). (DOI: 10.1063/1.4754312) (abstract)
Isotope fractionation by diffusion in silicate melts: Insights from molecular dynamics simulations, Goel, Gaurav and Zhang, Liqun and Lacks, Daniel J. and Van Orman, James A., GEOCHIMICA ET COSMOCHIMICA ACTA, 93, 205-213 (2012). (DOI: 10.1016/j.gca.2012.07.008) (abstract)
Anisotropy in the dielectric spectrum of hydration water and its relation to water dynamics, Gekle, Stephan and Netz, Roland R., JOURNAL OF CHEMICAL PHYSICS, 137, (2012). (DOI: 10.1063/1.4749380) (abstract)
Charge renormalization of bilayer elastic properties, Sknepnek, Rastko and Vernizzi, Graziano and de la Cruz, Monica Olvera, JOURNAL OF CHEMICAL PHYSICS, 137, (2012). (DOI: 10.1063/1.4751481) (abstract)
Decay Kinetics of Cluster-Beam-Deposited Metal Particles, Groenhagen, Niklas and Jaervi, Tommi T. and Miroslawski, Natalie and Hoevel, Heinz and Moseler, Michael, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 19327-19334 (2012). (DOI: 10.1021/jp305089d) (abstract)
Topological Jamming of Spontaneously Knotted Polyelectrolyte Chains Driven Through a Nanopore, Rosa, A. and Di Ventra, M. and Micheletti, C., PHYSICAL REVIEW LETTERS, 109, (2012). (DOI: 10.1103/PhysRevLett.109.118301) (abstract)
Coarse-grained modeling of model poly(urethane urea)s: Microstructure and interface aspects, Chantawansri, Tanya L. and Sliozberg, Yelena R. and Andzelm, Jan W. and Hsieh, Alex J., POLYMER, 53, 4512-4524 (2012). (DOI: 10.1016/j.polymer.2012.07.056) (abstract)
Nanoscale mechanisms of surface stress and morphology evolution in FCC metals under noble-gas ion bombardments, Kim, Sang-Pil and Chew, Huck Beng and Chason, Eric and Shenoy, Vivek B. and Kim, Kyung-Suk, PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 468, 2550-2573 (2012). (DOI: 10.1098/rspa.2012.0042) (abstract)
Direct first-principles chemical potential calculations of liquids, Hong, Qi-Jun and van de Walle, Axel, JOURNAL OF CHEMICAL PHYSICS, 137, (2012). (DOI: 10.1063/1.4749287) (abstract)
Effect of grafting on nanoparticle segregation in polymer/nanoparticle blends near a substrate, Padmanabhan, Venkat, JOURNAL OF CHEMICAL PHYSICS, 137, (2012). (DOI: 10.1063/1.4749383) (abstract)
Coarse-graining MARTINI model for molecular-dynamics simulations of the wetting properties of graphitic surfaces with non-ionic, long-chain, and T-shaped surfactants, Sergi, Danilo and Scocchi, Giulio and Ortona, Alberto, JOURNAL OF CHEMICAL PHYSICS, 137, (2012). (DOI: 10.1063/1.4747827) (abstract)
Thermal conductance at the interface between crystals using equilibrium and nonequilibrium molecular dynamics, Merabia, Samy and Termentzidis, Konstantinos, PHYSICAL REVIEW B, 86, (2012). (DOI: 10.1103/PhysRevB.86.094303) (abstract)
Shear Flow of Non-Brownian Suspensions Close to Jamming, Andreotti, Bruno and Barrat, Jean-Louis and Heussinger, Claus, PHYSICAL REVIEW LETTERS, 109, (2012). (DOI: 10.1103/PhysRevLett.109.105901) (abstract)
Adsorption of colloid nanoparticles on carbon nanotubes studied by means of molecular dynamics simulations, Panczyk, Tomasz and Rudzinski, Wladyslaw and Jagusiak, Anna, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 409, 149-158 (2012). (DOI: 10.1016/j.colsurfa.2012.06.013) (abstract)
Heat welding of non-orthogonal X-junction of single-walled carbon nanotubes, Yang, Xueming and Han, Zhonghe and Li, Yonghua and Chen, Dongci and Zhang, Pu and To, Albert C., PHYSICA E-LOW-DIMENSIONAL SYSTEMS \& NANOSTRUCTURES, 46, 30-32 (2012). (DOI: 10.1016/j.physe.2012.08.015) (abstract)
Parametric Study of ReaxFF Simulation Parameters for Molecular Dynamics Modeling of Reactive Carbon Gases, Jensen, Benjamin D. and Bandyopadhyay, Ananyo and Wise, Kristopher E. and Odegard, Gregory M., JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8, 3003-3008 (2012). (DOI: 10.1021/ct300491d) (abstract)
First-Principles Predictions of Thermoelectric Figure of Merit for Organic Materials: Deformation Potential Approximation, Chen, Jianming and Wang, Dong and Shuai, Zhigang, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8, 3338-3347 (2012). (DOI: 10.1021/ct3004436) (abstract)
Strictly two-dimensional self-avoiding walks: Thermodynamic properties revisited, Schulmann, N. and Xu, H. and Meyer, H. and Polinska, P. and Baschnagel, J. and Wittmer, J. P., EUROPEAN PHYSICAL JOURNAL E, 35, (2012). (DOI: 10.1140/epje/i2012-12093-x) (abstract)
Equilibrium molecular dynamics determination of thermal conductivity for multi-component systems, Babaei, Hasan and Keblinski, Pawel and Khodadadi, Jay M., JOURNAL OF APPLIED PHYSICS, 112, (2012). (DOI: 10.1063/1.4749265) (abstract)
Thermal conductance at atomically clean and disordered silicon/aluminum interfaces: A molecular dynamics simulation study, Choi, Woon Ih and Kim, Kwiseon and Narumanchi, Sreekant, JOURNAL OF APPLIED PHYSICS, 112, (2012). (DOI: 10.1063/1.4748872) (abstract)
Effect of nanopatterns on Kapitza resistance at a water-gold interface during boiling: A molecular dynamics study, Hu, Han and Sun, Ying, JOURNAL OF APPLIED PHYSICS, 112, (2012). (DOI: 10.1063/1.4749393) (abstract)
Amorphization of silicon induced by nanodroplet impact: A molecular dynamics study, Saiz, Fernan and Gamero-Castano, Manuel, JOURNAL OF APPLIED PHYSICS, 112, (2012). (DOI: 10.1063/1.4748177) (abstract)
Molecular dynamics simulations of ion range profiles for heavy ions in light targets, Lan, C. and Xue, J. M. and Zhang, Y. and Morris, J. R. and Zhu, Z. and Gao, Y. and Wang, Y. G. and Yan, S. and Weber, W. J., NUCLEAR INSTRUMENTS \& METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 286, 45-50 (2012). (DOI: 10.1016/j.nimb.2012.01.020) (abstract)
A New Method for the Design and Selection of Premium/Woven Sand Screens, Mondal, Somnath and Sharma, Mukul M. and Hodge, Richard M. and Chanpura, Rajesh A. and Parlar, Mehmet and Ayoub, Joseph A., SPE DRILLING \& COMPLETION, 27, 406-415 (2012). (DOI: ) (abstract)
Origin of hydrogen embrittlement in vanadium-based hydrogen separation membranes, Ko, Won-Seok and Jeon, Jong Bae and Shim, Jae-Hyeok and Lee, Byeong-Joo, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 37, 13583-13593 (2012). (DOI: 10.1016/j.ijhydene.2012.06.075) (abstract)
Flaw Insensitive Fracture in Nanocrystalline Graphene, Zhang, Teng and Li, Xiaoyan and Kadkhodaei, Sara and Gao, Huajian, NANO LETTERS, 12, 4605-4610 (2012). (DOI: 10.1021/nl301908b) (abstract)
Molecular dynamics simulation analysis of hydration effects on microstructure and transport dynamics in sulfonated poly(2,6-dimethyl-1,4-phenylene oxide) fuel cell membranes, Bahlakeh, Ghasem and Nikazar, Manouchehr, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 37, 12714-12724 (2012). (DOI: 10.1016/j.ijhydene.2012.06.034) (abstract)
Force-field derivation and atomistic simulation of HMX-TATB-graphite mixture explosives, Long, Y. and Liu, Y. G. and Nie, F. D. and Chen, J., MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 20, (2012). (DOI: 10.1088/0965-0393/20/6/065010) (abstract)
The nature of strength enhancement and weakening by pentagon-heptagon defects in graphene, Wei, Yujie and Wu, Jiangtao and Yin, Hanqing and Shi, Xinghua and Yang, Ronggui and Dresselhaus, Mildred, NATURE MATERIALS, 11, 759-763 (2012). (DOI: 10.1038/NMAT3370) (abstract)
Preparation of hydrosol suspensions of elemental and core-shell nanoparticles by co-deposition with water vapour from the gas-phase in ultra-high vacuum conditions, Binns, Chris and Prieto, Pilar and Baker, Stephen and Howes, Paul and Dondi, Ruggero and Burley, Glenn and Lari, Leonardo and Kroeger, Roland and Pratt, Andrew and Aktas, Sitki and Mellon, John K., JOURNAL OF NANOPARTICLE RESEARCH, 14, (2012). (DOI: 10.1007/s11051-012-1136-6) (abstract)
Length scale effects of friction in particle compaction using atomistic simulations and a friction scaling model, Stone, T. W. and Horstemeyer, M. F., JOURNAL OF NANOPARTICLE RESEARCH, 14, (2012). (DOI: 10.1007/s11051-012-1121-0) (abstract)
A survey of computational molecular science using graphics processing units, Harvey, M. J. and De Fabritiis, Gianni, WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 2, 734-742 (2012). (DOI: 10.1002/wcms.1101) (abstract)
Atomistic simulation study of tensile deformation in bulk nanocrystalline bcc iron, Yuan FuPing, SCIENCE CHINA-PHYSICS MECHANICS \& ASTRONOMY, 55, 1657-1663 (2012). (DOI: 10.1007/s11433-012-4830-6) (abstract)
A high performance scientific cloud computing environment for materials simulations, Jorissen, K. and Vila, F. D. and Rehr, J. J., COMPUTER PHYSICS COMMUNICATIONS, 183, 1911-1919 (2012). (DOI: 10.1016/j.cpc.2012.04.010) (abstract)
The effect of loading on surface roughness at the atomistic level, Spijker, Peter and Anciaux, Guillaume and Molinari, Jean-Francois, COMPUTATIONAL MECHANICS, 50, 273-283 (2012). (DOI: 10.1007/s00466-011-0574-9) (abstract)
Molecular dynamics analysis of the crystallization of an overcooled aluminum melt, Norman, G. E. and Pisarev, V. V., RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 86, 1447-1452 (2012). (DOI: 10.1134/S0036024412090075) (abstract)
An atomistic study of the abrasive wear and failure of graphene sheets when used as a solid lubricant and a comparison to diamond-like-carbon coatings, Sandoz-Rosado, Emil J. and Tertuliano, Ottman A. and Terrell, Elon J., CARBON, 50, 4078-4084 (2012). (DOI: 10.1016/j.carbon.2012.04.055) (abstract)
Temperature dependence of thermal conductance between aluminum and water, Huang, H. Sam and Roy, Ajit K. and Varshney, Vikas and Wohlwend, Jennifer L. and Putnam, Shawn A., INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 59, 17-20 (2012). (DOI: 10.1016/j.ijthermalsci.2012.04.016) (abstract)
Atomistic simulation of the deformation mechanism during nanoindentation of gamma titanium aluminide, DaSilva, Claudio J. and Rino, Jose P., COMPUTATIONAL MATERIALS SCIENCE, 62, 1-5 (2012). (DOI: 10.1016/j.commatsci.2012.04.046) (abstract)
Activation energy for nucleation of partial dislocation from grain boundaries, McPhie, M. G. and Berbenni, S. and Cherkaoui, M., COMPUTATIONAL MATERIALS SCIENCE, 62, 169-174 (2012). (DOI: 10.1016/j.commatsci.2012.05.039) (abstract)
Tensile mechanical behaviors of cubic silicon carbide thin films, Wang, Wen-Xiu and Niu, Li-Sha and Zhang, Yang-Yang and Lin, En-Qiang, COMPUTATIONAL MATERIALS SCIENCE, 62, 195-202 (2012). (DOI: 10.1016/j.commatsci.2012.05.035) (abstract)
Mechanical properties and failure mechanism of wood cell wall layers, Deng, Qian and Li, Shi and Chen, Youping, COMPUTATIONAL MATERIALS SCIENCE, 62, 221-226 (2012). (DOI: 10.1016/j.commatsci.2012.05.050) (abstract)
Techniques to accelerate convergence of stress-controlled molecular dynamics simulations of dislocation motion, Cereceda, David and Manuel Perlado, J. and Marian, Jaime, COMPUTATIONAL MATERIALS SCIENCE, 62, 272-275 (2012). (DOI: 10.1016/j.commatsci.2012.05.005) (abstract)
A quantitative assessment of nanometric machinability of major polytypes of single crystal silicon carbide, Luo, Xichun and Goel, Saurav and Reuben, Robert L., JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, 32, 3423-3434 (2012). (DOI: 10.1016/j.jeurceramsoc.2012.04.016) (abstract)
Role of nanostructure on reaction and transport in Ni/Al intermolecular reactive composites, Cherukara, Mathew J. and Vishnu, Karthik Guda and Strachan, Alejandro, PHYSICAL REVIEW B, 86, (2012). (DOI: 10.1103/PhysRevB.86.075470) (abstract)
Self-organization of amphiphilic macromolecules with local helix structure in concentrated solutions, Glagolev, M. K. and Vasilevskaya, V. V. and Khokhlov, A. R., JOURNAL OF CHEMICAL PHYSICS, 137, (2012). (DOI: 10.1063/1.4745480) (abstract)
Molecular mass dependence of point-to-set correlation length scale in polymers, Hanson, Ben and Pryamitsyn, Victor and Ganesan, Venkat, JOURNAL OF CHEMICAL PHYSICS, 137, (2012). (DOI: 10.1063/1.4745481) (abstract)
A molecular dynamics study to determine the solid-liquid interfacial tension using test area simulation method (TASM), Nair, Anjan R. and Sathian, Sarith P., JOURNAL OF CHEMICAL PHYSICS, 137, (2012). (DOI: 10.1063/1.4746750) (abstract)
Vapor-liquid phase coexistence and transport properties of two-dimensional oligomers, Patra, Tarak K. and Hens, Abhiram and Singh, Jayant K., JOURNAL OF CHEMICAL PHYSICS, 137, (2012). (DOI: 10.1063/1.4747195) (abstract)
Study of the Polymer Length Dependence of the Single Chain Transition Temperature in Syndiotactic Poly(N-isopropylacrylamide) Oligomers in Water, Tucker, Ashley K. and Stevens, Mark J., MACROMOLECULES, 45, 6697-6703 (2012). (DOI: 10.1021/ma300729z) (abstract)
Small-scale effect on the mechanical properties of metallic nanotubes, Zhang, Jin and Wang, Chengyuan and Chowdhury, Rajib and Adhikari, Sondipon, APPLIED PHYSICS LETTERS, 101, (2012). (DOI: 10.1063/1.4748975) (abstract)
Seamless elastic boundaries for atomistic calculations, Pastewka, Lars and Sharp, Tristan A. and Robbins, Mark O., PHYSICAL REVIEW B, 86, (2012). (DOI: 10.1103/PhysRevB.86.075459) (abstract)
A New Hypothesis for the Dissolution Mechanism of Silicates, Kubicki, James D. and Solo, Jorge O. and Skelton, Adam A. and Bandura, Andrei V., JOURNAL OF PHYSICAL CHEMISTRY C, 116, 17479-17491 (2012). (DOI: 10.1021/jp300623v) (abstract)
Molecular Dynamics Studies of Dislocations in CdTe Crystals from a New Bond Order Potential, Zhou, Xiaowang and Ward, Donald K. and Wong, Bryan M. and Doty, F. Patrick and Zimmerman, Jonathan A., JOURNAL OF PHYSICAL CHEMISTRY C, 116, 17563-17571 (2012). (DOI: 10.1021/jp3039626) (abstract)
Effect of Electric Field on Water Confined in Graphite and Mica Pores, Srivastava, Rajat and Singh, Jayant K. and Cummings, Peter T., JOURNAL OF PHYSICAL CHEMISTRY C, 116, 17594-17603 (2012). (DOI: 10.1021/jp304144s) (abstract)
A Simple AIMD Approach to Derive Atomic Charges for Condensed Phase Simulation of Ionic Liquids, Zhang, Yong and Maginn, Edward J., JOURNAL OF PHYSICAL CHEMISTRY B, 116, 10036-10048 (2012). (DOI: 10.1021/jp3037999) (abstract)
Mechanical properties of graphynes under tension: A molecular dynamics study, Zhang, Y. Y. and Pei, Q. X. and Wang, C. M., APPLIED PHYSICS LETTERS, 101, (2012). (DOI: 10.1063/1.4747719) (abstract)
Dispersion-Corrected Density Functional Theory and Classical Force Field Calculations of Water Loading on a Pyrophyllite(001) Surface, Zhang, Guozhen and Al-Saidi, W. A. and Myshakin, Evgeniy M. and Jordan, Kenneth D., JOURNAL OF PHYSICAL CHEMISTRY C, 116, 17134-17141 (2012). (DOI: 10.1021/jp305801d) (abstract)
The Effects of Chloride Binding on the Behavior of Cellulose-Derived Solutes in the Ionic Liquid 1-Butyl-3-methylimidazolium Chloride, Rabideau, Brooks D. and Ismail, Ahmed E., JOURNAL OF PHYSICAL CHEMISTRY B, 116, 9732-9743 (2012). (DOI: 10.1021/jp305469p) (abstract)
Thermal transport in graphene supported on copper, Chen, Liang and Kumar, Satish, JOURNAL OF APPLIED PHYSICS, 112, (2012). (DOI: 10.1063/1.4740071) (abstract)
Effects of interfacial bonding in the Si-carbon nanotube nanocomposite: A molecular dynamics approach, Kim, Byung-Hyun and Lee, Kwang-Ryeol and Chung, Yong-Chae and Lee, June Gunn, JOURNAL OF APPLIED PHYSICS, 112, (2012). (DOI: 10.1063/1.4748133) (abstract)
Deformation mechanisms, size effects, and strain hardening in nanoscale metallic multilayers under nanoindentation, Shao, S. and Zbib, H. M. and Mastorakos, I. N. and Bahr, D. F., JOURNAL OF APPLIED PHYSICS, 112, (2012). (DOI: 10.1063/1.4748149) (abstract)
Translocation of a heterogeneous polymer, Mirigian, Stephen and Wang, Yanbo and Muthukumar, Murugappan, JOURNAL OF CHEMICAL PHYSICS, 137, (2012). (DOI: 10.1063/1.4742970) (abstract)
General solution to the electric double layer with discrete interfacial charges, Vangaveti, S. and Travesset, A., JOURNAL OF CHEMICAL PHYSICS, 137, (2012). (DOI: 10.1063/1.4739300) (abstract)
Cation Coordination and Motion in a Poly(ethylene oxide)-Based Single Ion Conductor, Lin, Kan-Ju and Maranas, Janna K., MACROMOLECULES, 45, 6230-6240 (2012). (DOI: 10.1021/ma300716h) (abstract)
Role of proton ordering in adsorption preference of polar molecule on ice surface, Sun, Zhaoru and Pan, Ding and Xu, Limei and Wang, Enge, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 109, 13177-13181 (2012). (DOI: 10.1073/pnas.1206879109) (abstract)
Two-phase simulation of the crystalline silicon melting line at pressures from-1 to 3 GPa, Dozhdikov, V. S. and Basharin, A. Yu. and Levashov, P. R., JOURNAL OF CHEMICAL PHYSICS, 137, (2012). (DOI: 10.1063/1.4739085) (abstract)
Adhesion Mechanisms of the Contact Interface of TiO2 Nanoparticles in Films and Aggregates, Salameh, S. and Schneider, J. and Laube, Jens and Alessandrini, A. and Facci, P. and Seo, J. W. and Ciacchi, L. Colombi and Maedler, L., LANGMUIR, 28, 11457-11464 (2012). (DOI: 10.1021/la302242s) (abstract)
Size-dependent hardness of nanoscale metallic contacts from molecular dynamics simulations, Kim, Hojin and Strachan, Alejandro, PHYSICAL REVIEW B, 86, (2012). (DOI: 10.1103/PhysRevB.86.064101) (abstract)
Variable Charge Reactive Potential for Hydrocarbons to Simulate Organic-Copper Interactions, Liang, Tao and Devine, Bryce and Phillpot, Simon R. and Sinnott, Susan B., JOURNAL OF PHYSICAL CHEMISTRY A, 116, 7976-7991 (2012). (DOI: 10.1021/jp212083t) (abstract)
Combined Application of High-Field Diffusion NMR and Molecular Dynamics Simulations To Study Dynamics in a Mixture of Carbon Dioxide and an Imidazolium-Based Ionic Liquid, Hazelbaker, Eric D. and Budhathoki, Samir and Katihar, Aakanksha and Shah, Jindal K. and Maginn, Edward J. and Vasenkov, Sergey, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 9141-9151 (2012). (DOI: 10.1021/jp304528d) (abstract)
Deswelling Mechanisms of Surface-Grafted Poly(NIPAAm) Brush: Molecular Dynamics Simulation Approach, Lee, Seung Geol and Pascal, Tod A. and Koh, Wonsang and Brunello, Giuseppe F. and Goddard, III, William A. and Jang, Seung Soon, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 15974-15985 (2012). (DOI: 10.1021/jp301610b) (abstract)
Assessment of Common Simulation Protocols for Simulations of Nanopores, Membrane Proteins, and Channels, Wong-ekkabut, Jirasak and Karttunen, Mikko, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8, 2905-2911 (2012). (DOI: 10.1021/ct3001359) (abstract)
Adaptive thermo-fluid moving boundary computations for interfacial dynamics, Kuan, Chih-Kuang and Sim, Jaeheon and Shyy, Wei, ACTA MECHANICA SINICA, 28, 999-1021 (2012). (DOI: 10.1007/s10409-012-0126-3) (abstract)
The ``Inverse Hall-Petch'' effect on the impact response of single crystal copper, Chen, Zhen and Jiang, Shan and Gan, Yong, ACTA MECHANICA SINICA, 28, 1042-1048 (2012). (DOI: 10.1007/s10409-012-0127-2) (abstract)
Combined grain size, strain rate and loading condition effects on mechanical behavior of nanocrystalline Cu under high strain rates, Shen, Lu-Ming, ACTA MECHANICA SINICA, 28, 1125-1132 (2012). (DOI: 10.1007/s10409-012-0140-5) (abstract)
An analytical molecular mechanics model for the elastic properties of crystalline polyethylene, Zhao, Junhua and Guo, Wanlin and Rabczuk, Timon, JOURNAL OF APPLIED PHYSICS, 112, (2012). (DOI: 10.1063/1.4745035) (abstract)
Finite size effect on the piezoelectric properties of ZnO nanobelts: A molecular dynamics approach, Momeni, K. and Odegard, Gregory M. and Yassar, Reza S., ACTA MATERIALIA, 60, 5117-5124 (2012). (DOI: 10.1016/j.actamat.2012.06.041) (abstract)
Heterogeneous Coordination Environments in Lithium-Neutralized Ionomers Identified Using H-1 and Li-7 MAS NMR, Alam, Todd M. and Jenkins, Janelle E. and Bolintineanu, Dan S. and Stevens, Mark J. and Frischknecht, Amalie L. and Buitrago, C. Francisco and Winey, Karen I. and Opper, Kathleen L. and Wagener, Kenneth B., MATERIALS, 5, 1508-1527 (2012). (DOI: 10.3390/ma5081508) (abstract)
Irradiation Induced Grain Boundary Flow-A New Creep Mechanism at the Nanoscale, Ashkenazy, Yinon and Averback, Robert S., NANO LETTERS, 12, 4084-4089 (2012). (DOI: 10.1021/nl301554k) (abstract)
In Situ Atomic Force Microscopy Tip-Induced Deformations and Raman Spectroscopy Characterization of Single-Wall Carbon Nanotubes, Araujo, P. T. and Barbosa Neto, N. M. and Chacham, H. and Carara, S. S. and Soares, J. S. and Souza, A. D. and Cancado, L. G. and de Oliveira, A. B. and Batista, R. J. C. and Joselevich, E. and Dresselhaus, M. S. and Jorio, A., NANO LETTERS, 12, 4110-4116 (2012). (DOI: 10.1021/nl3016347) (abstract)
Ab initio quantum chemical and ReaxFF-based study of the intramolecular iminium-enamine conversion in a proline-catalyzed reaction, Hubin, Pierre O. and Jacquemin, Denis and Leherte, Laurence and Andre, Jean-Marie and van Duin, Adri C. T. and Vercauteren, Daniel P., THEORETICAL CHEMISTRY ACCOUNTS, 131, (2012). (DOI: 10.1007/s00214-012-1261-4) (abstract)
Molecular models of birnessite and related hydrated layered minerals, Cygan, Randall T. and Post, Jeffrey E. and Heaney, Peter J. and Kubicki, James D., AMERICAN MINERALOGIST, 97, 1505-1514 (2012). (DOI: 10.2138/am.2012.3957) (abstract)
Estimating the In-Plane Young's Modulus of Polycrystalline Films in MEMS, Cantwell, Patrick R. and Kim, Hojin and Schneider, Matthew M. and Hsu, Hao-Han and Peroulis, Dimitrios and Stach, Eric A. and Strachan, Alejandro, JOURNAL OF MICROELECTROMECHANICAL SYSTEMS, 21, 840-849 (2012). (DOI: 10.1109/JMEMS.2012.2191939) (abstract)
Diffraction Anomalous Fine Structure study and atomistic simulation of Ge/Si nanoislands, Katcho, N. A. and Richard, M. -I. and Proietti, M. G. and Renevier, H. and Leclere, C. and Favre-Nicolin, V. and Zhang, J. J. and Bauer, G., NUCLEAR INSTRUMENTS \& METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 284, 58-63 (2012). (DOI: 10.1016/j.nimb.2011.08.003) (abstract)
From microhydration to bulk hydration of Sr2+ metal ion: DFT, MP2 and molecular dynamics study, Boda, Anil and De, Sulagna and Ali, Sk Musharaf and Tulishetti, Srinivas and Khan, Sandip and Singh, Jayant K., JOURNAL OF MOLECULAR LIQUIDS, 172, 110-118 (2012). (DOI: 10.1016/j.molliq.2012.05.006) (abstract)
A new method to characterize medium range order in metallic glasses, Pan, S. P. and Qin, J. Y. and Wang, W. M. and Gu, T. K., JOURNAL OF NON-CRYSTALLINE SOLIDS, 358, 1873-1875 (2012). (DOI: 10.1016/j.jnoncrysol.2012.05.037) (abstract)
Molecular dynamics study on the thermal conductivity and mechanical properties of boron doped graphene, Mortazavi, Bohayra and Ahzi, Said, SOLID STATE COMMUNICATIONS, 152, 1503-1507 (2012). (DOI: 10.1016/j.ssc.2012.04.048) (abstract)
Theoretical and experimental study of the thermal conductivity of nanoporous media, Jiang PeiXue and Xiang Heng and Xu RuiNa, SCIENCE CHINA-TECHNOLOGICAL SCIENCES, 55, 2140-2147 (2012). (DOI: 10.1007/s11431-012-4865-y) (abstract)
Chemical bonding assisted damage production in single-walled carbon nanotubes induced by low-energy ions, Zhao, Shijun and Xue, Jianming and Wang, Yugang and Yan, Sha, APPLIED PHYSICS A-MATERIALS SCIENCE \& PROCESSING, 108, 313-320 (2012). (DOI: 10.1007/s00339-012-6955-x) (abstract)
Stress-induced annihilation of Stone-Wales defects in graphene nanoribbons, Sun, Y. J. and Ma, F. and Ma, D. Y. and Xu, K. W. and Chu, Paul K., JOURNAL OF PHYSICS D-APPLIED PHYSICS, 45, (2012). (DOI: 10.1088/0022-3727/45/30/305303) (abstract)
Investigations of microstructured behaviors of magnetorheological suspensions, Peng, Yong-Bo and Ghanem, Roger and Li, Jie, JOURNAL OF INTELLIGENT MATERIAL SYSTEMS AND STRUCTURES, 23, 1351-1370 (2012). (DOI: 10.1177/1045389X12447288) (abstract)
Molecular dynamics simulations of He bubble nucleation at grain boundaries, Zhang, Yongfeng and Millett, Paul C. and Tonks, Michael and Zhang, Liangzhe and Biner, Bulent, JOURNAL OF PHYSICS-CONDENSED MATTER, 24, (2012). (DOI: 10.1088/0953-8984/24/30/305005) (abstract)
Molecular dynamics simulation study of the diamond D-5 substructures, Kyani, Anahita and Diudea, Mircea V., CENTRAL EUROPEAN JOURNAL OF CHEMISTRY, 10, 1028-1033 (2012). (DOI: 10.2478/s11532-012-0013-6) (abstract)
Mechanical properties of graphyne and its family - A molecular dynamics investigation, Yang, Yulin and Xu, Xinmiao, COMPUTATIONAL MATERIALS SCIENCE, 61, 83-88 (2012). (DOI: 10.1016/j.commatsci.2012.03.052) (abstract)
Molecular dynamics simulations of mechanical properties for Cu(001)/Ni(001) twist boundaries, Chen, S. D. and Zhou, Y. K. and Soh, A. K., COMPUTATIONAL MATERIALS SCIENCE, 61, 239-242 (2012). (DOI: 10.1016/j.commatsci.2012.04.035) (abstract)
A unified spatio-temporal parallelization framework for accelerated Monte Carlo radiobiological modeling of electron tracks and subsequent radiation chemistry, Kalantzis, Georgios and Emfietzoglou, Dimitrios and Hadjidoukas, Panagiotis, COMPUTER PHYSICS COMMUNICATIONS, 183, 1683-1695 (2012). (DOI: 10.1016/j.cpc.2012.03.008) (abstract)
LAMMPS framework for dynamic bonding and an application modeling DNA, Svaneborg, Carsten, COMPUTER PHYSICS COMMUNICATIONS, 183, 1793-1802 (2012). (DOI: 10.1016/j.cpc.2012.03.005) (abstract)
Tuning thermal conductivity of bilayer graphene by inter-layer sp(3) bonding: A molecular dynamics study, Rajabpour, A. and Allaei, S. M. Vaez, APPLIED PHYSICS LETTERS, 101, (2012). (DOI: 10.1063/1.4740259) (abstract)
Competing elastic and adhesive interactions govern deformation behaviors of aligned carbon nanotube arrays, Yang, Xiaodong and He, Pengfei and Gao, Huajian, APPLIED PHYSICS LETTERS, 101, (2012). (DOI: 10.1063/1.4739414) (abstract)
Dynamical simulation of dipolar Janus colloids: Equilibrium structure and thermodynamics, Hagy, Matthew C. and Hernandez, Rigoberto, JOURNAL OF CHEMICAL PHYSICS, 137, (2012). (DOI: 10.1063/1.4737432) (abstract)
Phase diagram of supercooled water confined to hydrophilic nanopores, Limmer, David T. and Chandler, David, JOURNAL OF CHEMICAL PHYSICS, 137, (2012). (DOI: 10.1063/1.4737907) (abstract)
Interfacial properties of free-standing poly(3-hexylthiophene) films, Yimer, Yeneneh Y. and Dhinojwala, Ali and Tsige, Mesfin, JOURNAL OF CHEMICAL PHYSICS, 137, (2012). (DOI: 10.1063/1.4736571) (abstract)
Coarse-Grained Modeling of Simple Molecules at Different Resolutions in the Absence of Good Sampling, Larini, Luca and Shea, Joan-Emma, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 8337-8349 (2012). (DOI: 10.1021/jp2097263) (abstract)
AWSEM-MD: Protein Structure Prediction Using Coarse-Grained Physical Potentials and Bioinformatically Based Local Structure Biasing, Davtyan, Aram and Schafer, Nicholas P. and Zheng, Weihua and Clementi, Cecilia and Wolynes, Peter G. and Papoian, Garegin A., JOURNAL OF PHYSICAL CHEMISTRY B, 116, 8494-8503 (2012). (DOI: 10.1021/jp212541y) (abstract)
Tunable Wetting of Surfaces with Ionic Functionalities, Vanzo, Davide and Bratko, Dusan and Luzar, Alenka, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 15467-15473 (2012). (DOI: 10.1021/jp30443841) (abstract)
Cassie-Baxter and Wenzel States on a Nanostructured Surface: Phase Diagram, Metastabilities, and Transition Mechanism by Atomistic Free Energy Calculations, Giacomello, Alberto and Meloni, Simone and Chinappi, Mauro and Casciola, Carlo Massimo, LANGMUIR, 28, 10764-10772 (2012). (DOI: 10.1021/la3018453) (abstract)
Contact Mechanics of Nanoparticles, Carrillo, Jan-Michael Y. and Dobrynin, Andrey V., LANGMUIR, 28, 10881-10890 (2012). (DOI: 10.1021/la301657c) (abstract)
Nanoparticle Shape Improves Delivery: Rational Coarse Grain Molecular Dynamics (rCG-MD) of Taxol in Worm-Like PEG-PCL Micelles, Loverde, Sharon M. and Klein, Michael L. and Discher, Dennis E., ADVANCED MATERIALS, 24, 3823-3830 (2012). (DOI: 10.1002/adma.201103192) (abstract)
Thermal conductivity, shear viscosity and specific heat of rigid water models, Mao, Yijin and Zhang, Yuwen, CHEMICAL PHYSICS LETTERS, 542, 37-41 (2012). (DOI: 10.1016/j.cplett.2012.05.044) (abstract)
Molecular modeling of mechanical stresses on proteins in glassy matrices: Formalism, Hatch, Harold W. and Debenedetti, Pablo G., JOURNAL OF CHEMICAL PHYSICS, 137, (2012). (DOI: 10.1063/1.4734007) (abstract)
Wettability of pristine and alkyl-functionalized graphane, Vanzo, Davide and Bratko, Dusan and Luzar, Alenka, JOURNAL OF CHEMICAL PHYSICS, 137, (2012). (DOI: 10.1063/1.4732520) (abstract)
Effect of SiO2 substrate on the irradiation-assisted manipulation of supported graphene: a molecular dynamics study, Zhao, Shijun and Xue, Jianming and Wang, Yugang and Yan, Sha, NANOTECHNOLOGY, 23, (2012). (DOI: 10.1088/0957-4484/23/28/285703) (abstract)
Coarse-Grained Modeling of the Self-Association of Therapeutic Monoclonal Antibodies, Chaudhri, Anuj and Zarraga, Isidro E. and Kamerzell, Tim J. and Brandt, J. Paul and Patapoff, Thomas W. and Shire, Steven J. and Voth, Gregory A., JOURNAL OF PHYSICAL CHEMISTRY B, 116, 8045-8057 (2012). (DOI: 10.1021/jp301140u) (abstract)
Quantum Dynamics of Light-Induced Charge Injection in a Model Dye-Nanoparticle Complex, Negre, Christian F. A. and Fuertes, Valeria C. and Belen Oviedo, M. and Oliva, Fabiana Y. and Sanchez, Cristian G., JOURNAL OF PHYSICAL CHEMISTRY C, 116, 14748-14753 (2012). (DOI: 10.1021/jp210248k) (abstract)
Molecular Dynamics Simulations of Organic Photovoltaic Materials: Structure and Dynamics of Oligothiophene, Reddy, S. Y. and Kuppa, Vikram K., JOURNAL OF PHYSICAL CHEMISTRY C, 116, 14873-14882 (2012). (DOI: 10.1021/jp212548r) (abstract)
Molecular Dynamics Simulations of Structural and Mechanical Properties of Muscovite: Pressure and Temperature Effects, Teich-McGoldrick, Stephanie L. and Greathouse, Jeffery A. and Cygan, Randall T., JOURNAL OF PHYSICAL CHEMISTRY C, 116, 15099-15107 (2012). (DOI: 10.1021/jp303143s) (abstract)
Water and other tetrahedral liquids: order, anomalies and solvation, Jabes, B. Shadrack and Nayar, Divya and Dhabal, Debdas and Molinero, Valeria and Chakravarty, Charusita, JOURNAL OF PHYSICS-CONDENSED MATTER, 24, (2012). (DOI: 10.1088/0953-8984/24/28/284116) (abstract)
Graphene-Based Environmental Barriers, Guo, Fei and Silverberg, Gregory and Bowers, Shin and Kim, Sang-Pil and Datta, Dibakar and Shenoy, Vivek and Hurt, Robert H., ENVIRONMENTAL SCIENCE \& TECHNOLOGY, 46, 7717-7724 (2012). (DOI: 10.1021/es301377y) (abstract)
Deformation of inherent structures to detect long-range correlations in supercooled liquids, Mosayebi, Majid and Del Gado, Emanuela and Ilg, Patrick and Oettinger, Hans Christian, JOURNAL OF CHEMICAL PHYSICS, 137, (2012). (DOI: 10.1063/1.4732859) (abstract)
Multilayer Adsorption of Methane and Chloromethane on the Molybdenum (100) Surface, Leuty, Gary M. and Abu-Nada, Ali and Tsige, Mesfin, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 14514-14525 (2012). (DOI: 10.1021/jp3042445) (abstract)
A Molecular Dynamics study of grain boundaries in YSZ: Structure, energetics and diffusion of oxygen, Gonzalez-Romero, Robert L. and Melendez, Juan J. and Gomez-Garcia, Diego and Cumbrera, Francisco L. and Dominguez-Rodriguez, Arturo, SOLID STATE IONICS, 219, 1-10 (2012). (DOI: 10.1016/j.ssi.2012.05.004) (abstract)
Shear flow of dense granular materials near smooth walls. II. Block formation and suppression of slip by rolling friction, Shojaaee, Zahra and Brendel, Lothar and Toeroek, Janos and Wolf, Dietrich E., PHYSICAL REVIEW E, 86, (2012). (DOI: 10.1103/PhysRevE.86.011302) (abstract)
Epitaxy of Prestrained Graphene on a Si-Terminated SiC(0001) Surface, Sorkin, V. and Zhang, Y. W., JOURNAL OF PHYSICAL CHEMISTRY C, 116, 13928-13934 (2012). (DOI: 10.1021/jp301250g) (abstract)
Thermal Conductivity of Polyamide-6,6 in the Vicinity of Charged and Uncharged Graphene Layers: A Molecular Dynamics Analysis, Alaghemandi, Mohammad and Gharib-Zahedi, Mohammad Reza and Spohr, Eckhard and Boehm, Michael C., JOURNAL OF PHYSICAL CHEMISTRY C, 116, 14115-14122 (2012). (DOI: 10.1021/jp301452z) (abstract)
Edge effect on thermal transport in graphene nanoribbons: A phonon localization mechanism beyond edge roughness scattering, Wang, Yan and Qiu, Bo and Ruan, Xiulin, APPLIED PHYSICS LETTERS, 101, (2012). (DOI: 10.1063/1.4732155) (abstract)
Steered molecular dynamics simulation of peeling a carbon nanotube on silicon substrate, Peng De-Feng and Jiang Wu-Gui and Peng Chuan, ACTA PHYSICA SINICA, 61, (2012). (DOI: ) (abstract)
Characterization of the intrinsic strength between epoxy and silica using a multiscale approach, Lau, Denvid and Bueyuekoeztuerk, Oral and Buehler, Markus J., JOURNAL OF MATERIALS RESEARCH, 27, 1787-1796 (2012). (DOI: 10.1557/jmr.2012.96) (abstract)
Ductile tensile failure in metals through initiation and growth of nanosized voids, Tang, Yizhe and Bringa, Eduardo M. and Meyers, Marc A., ACTA MATERIALIA, 60, 4856-4865 (2012). (DOI: 10.1016/j.actamat.2012.05.030) (abstract)
Atomistic characterization of the chemically heterogeneous Al-Pb solid-liquid interface, Yang, Yang and Olmsted, David L. and Asta, Mark and Laird, Brian B., ACTA MATERIALIA, 60, 4960-4971 (2012). (DOI: 10.1016/j.actamat.2012.05.016) (abstract)
Size dependent thermal conductivity of single-walled carbon nanotubes, cao, Ajing and Qu, Jianmin, JOURNAL OF APPLIED PHYSICS, 112, (2012). (DOI: 10.1063/1.4730908) (abstract)
Simulated thermal conductivity of silicon-based random multilayer thin films, Frachioni, Anthony and White, Jr., B. E., JOURNAL OF APPLIED PHYSICS, 112, (2012). (DOI: 10.1063/1.4733351) (abstract)
Nanomodification of gold surface by picosecond soft x-ray laser pulse, Norman, Genri and Starikov, Sergey and Stegailov, Vladimir and Fortov, Vladimir and Skobelev, Igor and Pikuz, Tatyana and Faenov, Anatoly and Tamotsu, Sataoshi and Kato, Yoshiaki and Ishino, Masahiko and Tanaka, Momoko and Hasegawa, Noboru and Nishikino, Masaharu and Ohba, Toshiuki and Kaihori, Takeshi and Ochi, Yoshihiro and Imazono, Takashi and Fukuda, Yuji and Kando, Masaki and Kawachi, Tetsuya, JOURNAL OF APPLIED PHYSICS, 112, (2012). (DOI: 10.1063/1.4731752) (abstract)
Carbon Dioxide Separation with a Two-Dimensional Polymer Membrane, Schrier, Joshua, ACS APPLIED MATERIALS \& INTERFACES, 4, 3745-3752 (2012). (DOI: 10.1021/am300867d) (abstract)
Effect of Vacancy Defects on the Young's Modulus and Fracture Strength of Graphene: A Molecular Dynamics Study, Zhu Jian and He Ming and Qiu Feng, CHINESE JOURNAL OF CHEMISTRY, 30, 1399-1404 (2012). (DOI: 10.1002/cjoc.201200505) (abstract)
A Low-Frequency Wave Motion Mechanism Enables Efficient Energy Transport in Carbon Nanotubes at High Heat Fluxes, Zhang, Xiaoliang and Hu, Ming and Poulikakos, Dimos, NANO LETTERS, 12, 3410-3416 (2012). (DOI: 10.1021/nl300261r) (abstract)
Thermal Rectification in Three-Dimensional Asymmetric Nanostructure, Lee, Jonghoon and Varshney, Vikas and Roy, Ajit K. and Ferguson, John B. and Farmer, Barry L., NANO LETTERS, 12, 3491-3496 (2012). (DOI: 10.1021/nl301006y) (abstract)
Water Desalination across Nanoporous Graphene, Cohen-Tanugi, David and Grossman, Jeffrey C., NANO LETTERS, 12, 3602-3608 (2012). (DOI: 10.1021/nl3012853) (abstract)
A continuously growing web-based interface structure databank, Erwin, N. A. and Wang, E. I. and Osysko, A. and Warner, D. H., MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 20, (2012). (DOI: 10.1088/0965-0393/20/5/055002) (abstract)
Friction at the tool-chip interface during orthogonal nanometric machining, Romero, P. A. and Anciaux, G. and Molinari, A. and Molinari, J. F., MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 20, (2012). (DOI: 10.1088/0965-0393/20/5/055007) (abstract)
Hyperthermal Atomic Oxygen and Argon Modification of Polymer Surfaces Investigated by Molecular Dynamics Simulations, Kemper, Travis W. and Sinnott, Susan B., PLASMA PROCESSES AND POLYMERS, 9, 690-700 (2012). (DOI: 10.1002/ppap.201100197) (abstract)
Analytical W-He and H-He interatomic potentials for a W-H-He system, Li, Xiao-Chun and Shu, Xiaolin and Liu, Yi-Nan and Yu, Yi and Gao, F. and Lu, Guang-Hong, JOURNAL OF NUCLEAR MATERIALS, 426, 31-37 (2012). (DOI: 10.1016/j.jnucmat.2012.03.039) (abstract)
Molecular dynamics simulation of annealing of post-ballistic cascade remnants in silicon, Borodin, V. A., NUCLEAR INSTRUMENTS \& METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 282, 33-37 (2012). (DOI: 10.1016/j.nimb.2011.08.047) (abstract)
Microstructure and surface roughness of graphite-like carbon films deposited on silicon substrate by molecular dynamic simulation, Huang, Deming and Pu, Jibin and Lu, Zhibin and Xue, Qunji, SURFACE AND INTERFACE ANALYSIS, 44, 837-843 (2012). (DOI: 10.1002/sia.4898) (abstract)
Molecular dynamics study of the nanoimprint process on bi-crystal Al thin films with twin boundaries, He, Yusong and Sun, Tao and Yuan, Ying and Zhang, Junjie and Yan, Yongda, MICROELECTRONIC ENGINEERING, 95, 116-120 (2012). (DOI: 10.1016/j.mee.2012.02.033) (abstract)
Graphene defect polarity dynamics, Pao, Chun-Wei and Liu, Te-Huan and Chang, Chien-Cheng and Srolovitz, David J., CARBON, 50, 2870-2876 (2012). (DOI: 10.1016/j.carbon.2012.02.055) (abstract)
Molecular dynamics simulation of thermodynamic and thermal transport properties of strontium titanate with improved potential parameters, Goh, Wen Fong and Yoon, Tiem Leong and Khan, Sohail Aziz, COMPUTATIONAL MATERIALS SCIENCE, 60, 123-129 (2012). (DOI: 10.1016/j.commatsci.2012.03.027) (abstract)
Examining the frictional forces between mixed hydrophobic - hydrophilic alkylsilane monolayers, Rivera, Jose L. and Jennings, G. Kane and McCabe, Clare, JOURNAL OF CHEMICAL PHYSICS, 136, (2012). (DOI: 10.1063/1.4729312) (abstract)
Strain-induced structural transformation of a silver nanowire, Konuk, Mine and Durukanoglu, Sondan, NANOTECHNOLOGY, 23, (2012). (DOI: 10.1088/0957-4484/23/24/245707) (abstract)
Understanding the Self-Healing Hydrophobic Recovery of High-Voltage Insulators, Shemella, Philip T. and Laino, Teodoro and Fritz, Oliver and Curioni, Alessandro, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 7351-7356 (2012). (DOI: 10.1021/jp300786s) (abstract)
Interlayer Structure and Dynamics of HDTMA(+)-Intercalated Rectorite with and without Water: A Molecular Dynamics Study, Zhou Jinhong and Lu Xiancai and Zhu Jianxi and Liu Xiandong and Wei Jingming and Zhou Qing and Yuan Peng and He Hongping, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 13071-13078 (2012). (DOI: 10.1021/jp303856n) (abstract)
Ab initio based empirical potential used to study the mechanical properties of molybdenum, Park, Hyoungki and Fellinger, Michael R. and Lenosky, Thomas J. and Tipton, William W. and Trinkle, Dallas R. and Rudin, Sven P. and Woodward, Christopher and Wilkins, John W. and Hennig, Richard G., PHYSICAL REVIEW B, 85, (2012). (DOI: 10.1103/PhysRevB.85.214121) (abstract)
COLLISIONS OF POROUS CLUSTERS: A GRANULAR-MECHANICS STUDY OF COMPACTION AND FRAGMENTATION, Ringl, Christian and Bringa, Eduardo M. and Bertoldi, Dalia S. and Urbassek, Herbert M., ASTROPHYSICAL JOURNAL, 752, (2012). (DOI: 10.1088/0004-637X/752/2/151) (abstract)
Proper orthogonal decomposition of atomistic flow simulations, Grinberg, L., JOURNAL OF COMPUTATIONAL PHYSICS, 231, 5542-5556 (2012). (DOI: 10.1016/j.jcp.2012.05.007) (abstract)
Geometry and temperature effects of the interfacial thermal conductance in copper- and nickel-graphene nanocomposites, Chang, Shu-Wei and Nair, Arun K. and Buehler, Markus J., JOURNAL OF PHYSICS-CONDENSED MATTER, 24, (2012). (DOI: 10.1088/0953-8984/24/24/245301) (abstract)
Atomistic mechanisms of cyclic hardening in metallic glass, Deng, Chuang and Schuh, Christopher A., APPLIED PHYSICS LETTERS, 100, (2012). (DOI: 10.1063/1.4729941) (abstract)
Layer thickness dependent tensile deformation mechanisms in sub-10nm multilayer nanowires, Yuan, Fuping and Wu, Xiaolei, JOURNAL OF APPLIED PHYSICS, 111, (2012). (DOI: 10.1063/1.4730337) (abstract)
A fundamental numerical and theoretical study for the vibrational properties of nanowires, Zhan, H. F. and Gu, Y. T., JOURNAL OF APPLIED PHYSICS, 111, (2012). (DOI: 10.1063/1.4729485) (abstract)
Effect of Li Doping on Diffusion and Separation of Hydrogen and Methane in Covalent Organic Frameworks, Yang, Zhanlei and Cao, Dapeng, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 12591-12598 (2012). (DOI: 10.1021/jp302175d) (abstract)
Atomistic Investigation of the Solid-Liquid Interface between the Crystalline Zinc Oxide Surface and the Liquid Tetrahydrofuran Solvent, Saba, Maria Ilenia and Calzia, Vasco and Melis, Claudio and Colombo, Luciano and Mattoni, Alessandro, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 12644-12648 (2012). (DOI: 10.1021/jp302700b) (abstract)
Molecular Simulation of Hydrophobin Adsorption at an Oil-Water Interface, Cheung, David L., LANGMUIR, 28, 8730-8736 (2012). (DOI: 10.1021/la300777q) (abstract)
Lithiation of silica through partial reduction, Ban, Chunmei and Kappes, Branden B. and Xu, Qiang and Engtrakul, Chaiwat and Ciobanu, Cristian V. and Dillon, Anne C. and Zhao, Yufeng, APPLIED PHYSICS LETTERS, 100, (2012). (DOI: 10.1063/1.4729743) (abstract)
Length-scale dependence of elastic strain from scattering measurements in metallic glasses, Vempati, U. K. and Valavala, P. K. and Falk, M. L. and Almer, J. and Hufnagel, T. C., PHYSICAL REVIEW B, 85, (2012). (DOI: 10.1103/PhysRevB.85.214201) (abstract)
Structure and diffusion of nanoparticle monolayers floating at liquid/vapor interfaces: A molecular dynamics study, Cheng, Shengfeng and Grest, Gary S., JOURNAL OF CHEMICAL PHYSICS, 136, (2012). (DOI: 10.1063/1.4725543) (abstract)
A molecular dynamics examination of the relationship between self-diffusion and viscosity in liquid metals, Lu, Yongjun and Cheng, Hao and Chen, Min, JOURNAL OF CHEMICAL PHYSICS, 136, (2012). (DOI: 10.1063/1.4723683) (abstract)
Analytical solution of the mean field Ising model for finite systems, Bertoldi, Dalia S. and Bringa, Eduardo M. and Miranda, E. N., JOURNAL OF PHYSICS-CONDENSED MATTER, 24, (2012). (DOI: 10.1088/0953-8984/24/22/226004) (abstract)
Shear instability of nanocrystalline silicon carbide during nanometric cutting, Goel, Saurav and Luo, Xichun and Reuben, Robert L., APPLIED PHYSICS LETTERS, 100, (2012). (DOI: 10.1063/1.4726036) (abstract)
The effects of diameter and chirality on the thermal transport in free-standing and supported carbon-nanotubes, Qiu, Bo and Wang, Yan and Zhao, Qing and Ruan, Xiulin, APPLIED PHYSICS LETTERS, 100, (2012). (DOI: 10.1063/1.4725194) (abstract)
Molecular Dynamics Simulation on Phase Transition of Ti-Al Alloy with Low Al Content, Zhang Bin and Zhang Xiaoyong and Li Chao and Zhou Kechao, RARE METAL MATERIALS AND ENGINEERING, 41, 1010-1015 (2012). (DOI: ) (abstract)
Investigation of tensile response and thermal conductivity of boron-nitride nanosheets using molecular dynamics simulations, Mortazavi, Bohayra and Remond, Yves, PHYSICA E-LOW-DIMENSIONAL SYSTEMS \& NANOSTRUCTURES, 44, 1846-1852 (2012). (DOI: 10.1016/j.physe.2012.05.007) (abstract)
Solid-solid interface reconstruction at equilibrated Ni-Al2O3 interfaces, Meltzman, Hila and Mordehai, Dan and Kaplan, Wayne D., ACTA MATERIALIA, 60, 4359-4369 (2012). (DOI: 10.1016/j.actamat.2012.04.037) (abstract)
Indentation of nanotwinned fcc metals: Implications for nanotwin stability, Bezares, Jiddu and Jiao, Shuyin and Liu, Yue and Bufford, Daniel and Lu, Lei and Zhang, Xinghang and Kulkarni, Yashashree and Asaro, Robert J., ACTA MATERIALIA, 60, 4623-4635 (2012). (DOI: 10.1016/j.actamat.2012.03.020) (abstract)
Thermal rectification in asymmetric U-shaped graphene flakes, Cheh, Jigger and Zhao, Hong, JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, , (2012). (DOI: 10.1088/1742-5468/2012/06/P06011) (abstract)
Multiwavelength anomalous diffraction and diffraction anomalous fine structure to study composition and strain of semiconductor nanostructures, Favre-Nicolin, V. and Proietti, M. G. and Leclere, C. and Katcho, N. A. and Richard, M. -I. and Renevier, H., EUROPEAN PHYSICAL JOURNAL-SPECIAL TOPICS, 208, 189-216 (2012). (DOI: 10.1140/epjst/e2012-01619-x) (abstract)
Size effects on the impact response of copper nanobeams, Chen, Zhen and Jiang, Shan and Gan, Yong and Oloriegbe, Y. S. and Sewell, Thomas D. and Thompson, Donald L., JOURNAL OF APPLIED PHYSICS, 111, (2012). (DOI: 10.1063/1.4723834) (abstract)
Directed Diffusion Approach for Preparing Atomistic Models of Crosslinked Epoxy for Use in Molecular Simulations, Khare, Ketan S. and Khare, Rajesh, MACROMOLECULAR THEORY AND SIMULATIONS, 21, 322-327 (2012). (DOI: 10.1002/mats.201100119) (abstract)
Molecular modeling of crosslink distribution in epoxy polymers, Bandyopadhyay, A. and Odegard, G. M., MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 20, (2012). (DOI: 10.1088/0965-0393/20/4/045018) (abstract)
An analytic bond-order potential for the Fe-Cu system, Hou, Huai Yu and Wang, Rong Shan and Wang, Jing Tao and Liu, Xiang Bing and Chen, Guang and Huang, Ping, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 20, (2012). (DOI: 10.1088/0965-0393/20/4/045016) (abstract)
Structure identification methods for atomistic simulations of crystalline materials, Stukowski, Alexander, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 20, (2012). (DOI: 10.1088/0965-0393/20/4/045021) (abstract)
Comparison of Molecular Dynamics with Classical Density Functional and Poisson-Boltzmann Theories of the Electric Double Layer in Nanochannels, Lee, Jonathan W. and Nilson, Robert H. and Templeton, Jeremy A. and Griffiths, Stewart K. and Kung, Andy and Wong, Bryan M., JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8, 2012-2022 (2012). (DOI: 10.1021/ct3001156) (abstract)
Large Thermoelectric Figure-of-Merits from SiGe Nanowires by Simultaneously Measuring Electrical and Thermal Transport Properties, Lee, Eun Kyung and Yin, Liang and Lee, Yongjin and Lee, Jong Woon and Lee, Sang Jin and Lee, Junho and Cha, Seung Nam and Whang, Dongmok and Hwang, Gyeong S. and Hippalgaonkar, Kedar and Majumdar, Arun and Yu, Choongho and Choi, Byoung Lyong and Kim, Jong Min and Kim, Kinam, NANO LETTERS, 12, 2918-2923 (2012). (DOI: 10.1021/nl300587u) (abstract)
Determination of the chemical composition of GaNAs using STEM HAADF imaging and STEM strain state analysis, Grieb, Tim and Mueller, Knut and Fritz, Rafael and Schowalter, Marco and Neugebohrn, Nils and Knaub, Nikolai and Volz, Kerstin and Rosenauer, Andreas, ULTRAMICROSCOPY, 117, 15-23 (2012). (DOI: 10.1016/j.ultramic.2012.03.014) (abstract)
Forced chemical mixing at Cu-Nb interfaces under severe plastic deformation, Vo, Nhon Q. and Averback, Robert S. and Ashkenazy, Yinon and Bellon, Pascal and Wang, Jian, JOURNAL OF MATERIALS RESEARCH, 27, 1621-1630 (2012). (DOI: 10.1557/jmr.2012.106) (abstract)
Derivation of kinetic coefficients by atomistic methods for studying defect behavior in Mo, Insepov, Z. and Rest, J. and Yacout, A. M. and Kuksin, A. Yu. and Norman, G. E. and Stegailov, V. V. and Starikov, S. V. and Yanilkin, A. V., JOURNAL OF NUCLEAR MATERIALS, 425, 41-47 (2012). (DOI: 10.1016/j.jnucmat.2011.08.019) (abstract)
Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys, Jelinek, B. and Groh, S. and Horstemeyer, M. F. and Houze, J. and Kim, S. G. and Wagner, G. J. and Moitra, A. and Baskes, M. I., PHYSICAL REVIEW B, 85, (2012). (DOI: 10.1103/PhysRevB.85.245102) (abstract)
Molecular Dynamics Study of the Mechanical Properties of Single-Crystal Bulk -Zn4Sb3: Vacancy and Temperature Effects, Li, Guodong and Li, Yao and Zhang, Qingjie and Liu, Lisheng and Zhai, Pengcheng, JOURNAL OF ELECTRONIC MATERIALS, 41, 1470-1475 (2012). (DOI: 10.1007/s11664-012-2010-0) (abstract)
Effect of solute segregation on thermal creep in dilute nanocyrstalline Cu alloys, Schaefer, Jonathan and Ashkenazy, Yinon and Albe, Karsten and Averback, Robert S., MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 546, 307-313 (2012). (DOI: 10.1016/j.msea.2012.03.078) (abstract)
Effects of SiC particles on mechanical properties of SiCN-based composite by atomistic simulation, Liao, Ningbo and Ma, Guang and Zhang, Miao and Xue, Wei, COMPOSITES PART B-ENGINEERING, 43, 1739-1742 (2012). (DOI: 10.1016/j.compositesb.2012.01.058) (abstract)
Slip transfer and plastic strain accumulation across grain boundaries in Hastelloy X, Abuzaid, Wael Z. and Sangid, Michael D. and Carroll, Jay D. and Sehitoglu, Huseyin and Lambros, John, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 60, 1201-1220 (2012). (DOI: 10.1016/j.jmps.2012.02.001) (abstract)
Shock response of copper bicrystals with a Sigma 3 asymmetric tilt grain boundary, Lin, E. Q. and Shi, H. J. and Niu, L. S. and Jin, E. Z., COMPUTATIONAL MATERIALS SCIENCE, 59, 94-100 (2012). (DOI: 10.1016/j.commatsci.2012.02.025) (abstract)
A second nearest-neighbor embedded atom method interatomic potential for Li-Si alloys, Cui, Zhiwei and Gao, Feng and Cui, Zhihua and Qu, Jianmin, JOURNAL OF POWER SOURCES, 207, 150-159 (2012). (DOI: 10.1016/j.jpowsour.2012.01.145) (abstract)
Interaction between single-walled carbon nanotubes and polymers: A molecular dynamics simulation study with reactive force field, Zaminpayma, Esmaeil and Mirabbaszadeh, Kavoos, COMPUTATIONAL MATERIALS SCIENCE, 58, 7-11 (2012). (DOI: 10.1016/j.commatsci.2012.01.023) (abstract)
Molecular Dynamics Simulations of Water Structure and Diffusion in Silica Nanopores, Bourg, Ian C. and Steefel, Carl I., JOURNAL OF PHYSICAL CHEMISTRY C, 116, 11556-11564 (2012). (DOI: 10.1021/jp301299a) (abstract)
Drilling Nanopores in Graphene with Clusters: A Molecular Dynamics Study, Zhao, Shijun and Xue, Jianming and Liang, Li and Wang, Yugang and Yan, Sha, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 11776-11782 (2012). (DOI: 10.1021/jp3023293) (abstract)
Molecular Dynamics Simulation of C-60 Encapsulation into Single-Walled Carbon Nanotube in Solvent Conditions, Tang, Lunjiang and Yang, Xiaoning, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 11783-11791 (2012). (DOI: 10.1021/jp302348d) (abstract)
Thermal and Transport Properties of Six Ionic Liquids: An Experimental and Molecular Dynamics Study, Liu, Hongjun and Maginn, Edward and Visser, Ann E. and Bridges, Nicholas J. and Fox, Elise B., INDUSTRIAL \& ENGINEERING CHEMISTRY RESEARCH, 51, 7242-7254 (2012). (DOI: 10.1021/ie300222a) (abstract)
Orientational Order and Alignment of Elongated Particles Induced by Shear, Boerzsoenyi, Tamas and Szabo, Balazs and Toeroes, Gabor and Wegner, Sandra and Toeroek, Janos and Somfai, Ellak and Bien, Tomasz and Stannarius, Ralf, PHYSICAL REVIEW LETTERS, 108, (2012). (DOI: 10.1103/PhysRevLett.108.228302) (abstract)
Combining molecular dynamics simulation and transition state theory to evaluate solid-liquid interfacial friction in carbon nanotube membranes, Babu, Jeetu S. and Sathian, Sarith P., PHYSICAL REVIEW E, 85, (2012). (DOI: 10.1103/PhysRevE.85.051205) (abstract)
Dynamics in coarse-grained models for oligomer-grafted silica nanoparticles, Hong, Bingbing and Chremos, Alexandros and Panagiotopoulos, Athanassios Z., JOURNAL OF CHEMICAL PHYSICS, 136, (2012). (DOI: 10.1063/1.4719957) (abstract)
Nucleation of the CO2 Hydrate from Three-Phase Contact Lines, Bai, Dongsheng and Chen, Guangjin and Zhang, Xianren and Wang, Wenchuan, LANGMUIR, 28, 7730-7736 (2012). (DOI: 10.1021/la300647s) (abstract)
Effect of topological disorder on structural, mechanical, and electronic properties of amorphous silicon nitride: An atomistic study, Vedula, Ravi Pramod and Anderson, Nathan L. and Strachan, Alejandro, PHYSICAL REVIEW B, 85, (2012). (DOI: 10.1103/PhysRevB.85.205209) (abstract)
Atomistic study on the strength of symmetric tilt grain boundaries in graphene, Cao, Ajing and Yuan, Yutang, APPLIED PHYSICS LETTERS, 100, (2012). (DOI: 10.1063/1.4722786) (abstract)
Microscopic Origin of the Reduced Thermal Conductivity of Silicon Nanowires, He, Yuping and Galli, Giulia, PHYSICAL REVIEW LETTERS, 108, (2012). (DOI: 10.1103/PhysRevLett.108.215901) (abstract)
Improved Mechanical Properties of Zwitterionic Hydrogels with Hydroxyl Groups, He, Yi and Tsao, Heng-Kwong and Jiang, Shaoyi, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 5766-5770 (2012). (DOI: 10.1021/jp300205m) (abstract)
Mesoscale Simulation of Proton Transport in Proton Exchange Membranes, Jorn, Ryan and Voth, Gregory A., JOURNAL OF PHYSICAL CHEMISTRY C, 116, 10476-10489 (2012). (DOI: 10.1021/jp300040w) (abstract)
Atomic behavior of carbon atoms on a Si removed 3C-SiC (111) surface during the early stage of epitaxial graphene growth, Hwang, Yubin and Lee, Eung-Kwan and Choi, Heechae and Yun, Kyung-Han and Lee, Minho and Chung, Yong-Chae, JOURNAL OF APPLIED PHYSICS, 111, (2012). (DOI: 10.1063/1.4722994) (abstract)
Chemical and topological order in shear bands of Cu64Zr36 and Cu36Zr64 glasses, Ritter, Yvonne and Albe, Karsten, JOURNAL OF APPLIED PHYSICS, 111, (2012). (DOI: 10.1063/1.4717748) (abstract)
Amorphous Ni/Al nanoscale laminates as high-energy intermolecular reactive composites, Vishnu, Karthik Guda and Cherukara, Mathew J. and Kim, Hojin and Strachan, Alejandro, PHYSICAL REVIEW B, 85, (2012). (DOI: 10.1103/PhysRevB.85.184206) (abstract)
Mechanical deformation and fracture mode of polycrystalline graphene: Atomistic simulations, Hao, Feng and Fang, Daining, PHYSICS LETTERS A, 376, 1942-1947 (2012). (DOI: 10.1016/j.physleta.2012.04.040) (abstract)
Analysis of vacancy-induced amorphization of single-layer graphene, Carpenter, Corinne and Ramasubramaniam, Ashwin and Maroudas, Dimitrios, APPLIED PHYSICS LETTERS, 100, (2012). (DOI: 10.1063/1.4717116) (abstract)
An MD Study of the Applicability of the Walden Rule and the Nernst-Einstein Model for Ionic Liquids, Liu, Hongjun and Maginn, Edward, CHEMPHYSCHEM, 13, 1701-1707 (2012). (DOI: 10.1002/cphc.201200016) (abstract)
Orientational Ordering of Ionic Liquids near a Charged Mica Surface, Payal, Rajdeep Singh and Balasubramanian, Sundaram, CHEMPHYSCHEM, 13, 1764-1771 (2012). (DOI: 10.1002/cphc.201100871) (abstract)
Constrained dynamics of localized excitations causes a non-equilibrium phase transition in an atomistic model of glass formers, Speck, Thomas and Chandler, David, JOURNAL OF CHEMICAL PHYSICS, 136, (2012). (DOI: 10.1063/1.4712026) (abstract)
Temperature dependence of fluid transport in nanopores, Xu, Baoxing and Wang, Binglei and Park, Taehyo and Qiao, Yu and Zhou, Qulan and Chen, Xi, JOURNAL OF CHEMICAL PHYSICS, 136, (2012). (DOI: 10.1063/1.4712034) (abstract)
Scalable parallel Monte Carlo algorithm for atomistic simulations of precipitation in alloys, Sadigh, Babak and Erhart, Paul and Stukowski, Alexander and Caro, Alfredo and Martinez, Enrique and Zepeda-Ruiz, Luis, PHYSICAL REVIEW B, 85, (2012). (DOI: 10.1103/PhysRevB.85.184203) (abstract)
Definition and Computation of Intermolecular Contact in Liquids Using Additively Weighted Voronoi Tessellation, Isele-Holder, Rolf E. and Rabideau, Brooks D. and Ismail, Ahmed E., JOURNAL OF PHYSICAL CHEMISTRY A, 116, 4657-4666 (2012). (DOI: 10.1021/jp3021886) (abstract)
Direct Characterization of Hydrophobic Hydration during Cold and Pressure Denaturation, Das, Payel and Matysiak, Silvina, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 5342-5348 (2012). (DOI: 10.1021/jp211832c) (abstract)
Vibrational Spectra of Proximal Water in a Thermo-Sensitive Polymer Undergoing Conformational Transition Across the Lower Critical Solution Temperature, Deshmukh, Sanket A. and Sankaranarayanan, Subramanian K. R. S. and Mancini, Derrick C., JOURNAL OF PHYSICAL CHEMISTRY B, 116, 5501-5515 (2012). (DOI: 10.1021/jp211831x) (abstract)
Formation, migration, and clustering of delocalized vacancies and interstitials at a solid-state semicoherent interface, Kolluri, Kedarnath and Demkowicz, Michael J., PHYSICAL REVIEW B, 85, (2012). (DOI: 10.1103/PhysRevB.85.205416) (abstract)
Two-temperature nonequilibrium molecular dynamics simulation of thermal transport across metal-nonmetal interfaces, Wang, Yan and Ruan, Xiulin and Roy, Ajit K., PHYSICAL REVIEW B, 85, (2012). (DOI: 10.1103/PhysRevB.85.205311) (abstract)
Nanoscale simple-fluid behavior under steady shear, Yong, Xin and Zhang, Lucy T., PHYSICAL REVIEW E, 85, (2012). (DOI: 10.1103/PhysRevE.85.051202) (abstract)
Highly efficient thermal glue for carbon nanotubes based on azide polymers, Ni, Yuxiang and Hung Le Khanh and Chalopin, Yann and Bai, Jinbo and Lebarny, Pierre and Divay, Laurent and Volz, Sebastian, APPLIED PHYSICS LETTERS, 100, (2012). (DOI: 10.1063/1.4711809) (abstract)
Reduction of spectral phonon relaxation times from suspended to supported graphene, Qiu, Bo and Ruan, Xiulin, APPLIED PHYSICS LETTERS, 100, (2012). (DOI: 10.1063/1.4712041) (abstract)
Structural and dynamic origin of the boson peak in a Cu-Zr metallic glass, Jakse, N. and Nassour, A. and Pasturel, A., PHYSICAL REVIEW B, 85, (2012). (DOI: 10.1103/PhysRevB.85.174201) (abstract)
Deformation Behavior of Nanoscale Material Systems with Applications to Tensile, Flexural and Crack Propagation, Mohan, R. and Purohit, Y. and Liang, Y., JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 9, 649-661 (2012). (DOI: 10.1166/jctn.2012.2075) (abstract)
Atomistic simulation of laser ablation of gold: Effect of pressure relaxation, Norman, G. E. and Starikov, S. V. and Stegailov, V. V., JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS, 114, 792-800 (2012). (DOI: 10.1134/S1063776112040115) (abstract)
Low temperature uniform plastic deformation of metallic glasses during elastic iteration, Fujita, Takeshi and Wang, Zheng and Liu, Yanhui and Sheng, Howard and Wang, Weihua and Chen, Mingwei, ACTA MATERIALIA, 60, 3741-3747 (2012). (DOI: 10.1016/j.actamat.2012.03.032) (abstract)
Variable charge many-body interatomic potentials, Shin, Yun Kyung and Shan, Tzu-Ray and Liang, Tao and Noordhoek, Mark J. and Sinnott, Susan B. and van Duin, Adri C. T. and Phillpot, Simon R., MRS BULLETIN, 37, 504-512 (2012). (DOI: 10.1557/mrs.2012.95) (abstract)
Computational aspects of many-body potentials, Plimpton, Steven J. and Thompson, Aidan P., MRS BULLETIN, 37, 513-521 (2012). (DOI: 10.1557/mrs.2012.96) (abstract)
Temperature dependence of the crystal-melt interfacial energy of metals, Jian, Zengyun and Li, Na and Zhu, Man and Chen, Ji and Chang, Fange and Jie, Wanqi, ACTA MATERIALIA, 60, 3590-3603 (2012). (DOI: 10.1016/j.actamat.2012.02.038) (abstract)
A three-dimensional discrete-grain model for the simulation of dam-break rectangular collapses: comparison between numerical results and experiments, Girolami, L. and Hergault, V. and Vinay, G. and Wachs, A., GRANULAR MATTER, 14, 381-392 (2012). (DOI: 10.1007/s10035-012-0342-3) (abstract)
A Straightforward Approach for the Determination of the Maximum Time Step for the Simulation of Nanometric Metallic Systems, Villarreal, Marcos A. and Oviedo, Oscar A. and Leiva, Ezequiel P. M., JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8, 1744-1749 (2012). (DOI: 10.1021/ct300069d) (abstract)
Energy-based coupling of smooth particle hydrodynamics and molecular dynamics with thermal fluctuations, Ganzenmueller, G. C. and Hiermaier, S. and Steinhauser, M. O., EUROPEAN PHYSICAL JOURNAL-SPECIAL TOPICS, 206, 51-60 (2012). (DOI: 10.1140/epjst/e2012-01586-2) (abstract)
Anisotropy of Wetting and Spreading in Binary Cu-Pb Metallic System: Experimental Facts and MD Modeling, Timoshenko, Vadim and Bochenkov, Vladimir and Traskine, Vladimir and Protsenko, Pavel, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 21, 575-584 (2012). (DOI: 10.1007/s11665-012-0184-5) (abstract)
Replacement mechanism of methane hydrate with carbon dioxide from microsecond molecular dynamics simulations, Bai, Dongsheng and Zhang, Xianren and Chen, Guangjin and Wang, Wenchuan, ENERGY \& ENVIRONMENTAL SCIENCE, 5, 7033-7041 (2012). (DOI: 10.1039/c2ee21189k) (abstract)
Effects of crystal orientation on the tensile and shear deformation of nickel-silicon interfaces: A molecular dynamics simulation, Amini, H. and Simchi, A. and Kokabi, A. H., MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 543, 217-223 (2012). (DOI: 10.1016/j.msea.2012.02.079) (abstract)
Automated analysis of twins in hexagonal close-packed metals using molecular dynamics, Barrett, C. D. and Tschopp, M. A. and El Kadiri, H., SCRIPTA MATERIALIA, 66, 666-669 (2012). (DOI: 10.1016/j.scriptamat.2012.01.034) (abstract)
Single mode phonon scattering at carbon nanotube-graphene junction in pillared graphene structure, Lee, Jonghoon and Varshney, Vikas and Brown, Joshua S. and Roy, Ajit K. and Farmer, Barry L., APPLIED PHYSICS LETTERS, 100, (2012). (DOI: 10.1063/1.4711206) (abstract)
Energetics of residual dislocations associated with slip-twin and slip-GBs interactions, Sangid, Michael D. and Ezaz, Tawhid and Sehitoglu, Huseyin, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 542, 21-30 (2012). (DOI: 10.1016/j.msea.2012.02.023) (abstract)
Patterned graphone-a novel template for molecular packing, Reddy, C. D. and Zhang, Y. W. and Shenoy, V. B., NANOTECHNOLOGY, 23, (2012). (DOI: 10.1088/0957-4484/23/16/165303) (abstract)
Influence of temperature and crystal orientation on tool wear during single point diamond turning of silicon, Goel, Saurav and Luo, Xichun and Reuben, Robert L. and Pen, Hongmin, WEAR, 284, 65-72 (2012). (DOI: 10.1016/j.wear.2012.02.010) (abstract)
Assessment of the resonance frequency of cantilever carbon nanocones using molecular dynamics simulation, Firouz-Abadi, R. D. and Amini, H. and Hosseinian, A. R., APPLIED PHYSICS LETTERS, 100, (2012). (DOI: 10.1063/1.4705423) (abstract)
Toward application of conformal decomposition finite elements to non-colloidal particle suspensions, Lechman, Jeremy B. and Nemer, Martin B. and Noble, David R., INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN FLUIDS, 68, 1409-1421 (2012). (DOI: 10.1002/fld.3638) (abstract)
Development of a ReaxFF Reactive Force Field for Ettringite and Study of its Mechanical Failure Modes from Reactive Dynamics Simulations, Liu, Lianchi and Jaramillo-Botero, Andres and Goddard, III, William A. and Sun, Huai, JOURNAL OF PHYSICAL CHEMISTRY A, 116, 3918-3925 (2012). (DOI: 10.1021/jp210135j) (abstract)
Graphene-Based Vibronic Devices, Bellido, Edson P. and Seminario, Jorge M., JOURNAL OF PHYSICAL CHEMISTRY C, 116, 8409-8416 (2012). (DOI: 10.1021/jp2080429) (abstract)
Effects of Chain Grafting Positions and Surface Coverage on Conformations of Model Reversed-Phase Liquid Chromatography Stationary Phases, Mansfield, Eric R. and Mansfield, Danielle S. and Patterson, James E. and Knotts, Thomas A., JOURNAL OF PHYSICAL CHEMISTRY C, 116, 8456-8464 (2012). (DOI: 10.1021/jp210580g) (abstract)
Metastable Sessile Nanodroplets on Nanopatterned Surfaces, Ritchie, John A. and Yazdi, Jamileh Seyed and Bratko, Dusan and Luzar, Alenka, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 8634-8641 (2012). (DOI: 10.1021/jp300166h) (abstract)
Crystallization, Melting, and Structure of Water Nanoparticles at Atmospherically Relevant Temperatures, Johnston, Jessica C. and Molinero, Valeria, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 134, 6650-6659 (2012). (DOI: 10.1021/ja210878c) (abstract)
Tunable thermal rectification in graphene nanoribbons through defect engineering: A molecular dynamics study, Wang, Yan and Chen, Siyu and Ruan, Xiulin, APPLIED PHYSICS LETTERS, 100, (2012). (DOI: 10.1063/1.3703756) (abstract)
Molecular-dynamics study of Poiseuille flow in a nanochannel and calculation of energy and momentum accommodation coefficients, Prabha, Sooraj K. and Sathian, Sarith P., PHYSICAL REVIEW E, 85, (2012). (DOI: 10.1103/PhysRevE.85.041201) (abstract)
Molecular dynamics simulation study on heat transport in monolayer graphene sheet with various geometries, Cao, Ajing, JOURNAL OF APPLIED PHYSICS, 111, (2012). (DOI: 10.1063/1.4705510) (abstract)
Modified beam theories for bending properties of nanowires considering surface/intrinsic effects and axial extension effect, Zhan, H. F. and Gu, Y. T., JOURNAL OF APPLIED PHYSICS, 111, (2012). (DOI: 10.1063/1.3703673) (abstract)
Interaction between a screw dislocation and stacking faults in FCC metals, Wei, Haojie and Wei, Yueguang, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 541, 38-44 (2012). (DOI: 10.1016/j.msea.2012.01.115) (abstract)
Rejection-free Monte Carlo scheme for anisotropic particles, Sinkovits, Daniel W. and Barr, Stephen A. and Luijten, Erik, JOURNAL OF CHEMICAL PHYSICS, 136, (2012). (DOI: 10.1063/1.3694271) (abstract)
A comparison of methods for melting point calculation using molecular dynamics simulations, Zhang, Yong and Maginn, Edward J., JOURNAL OF CHEMICAL PHYSICS, 136, (2012). (DOI: 10.1063/1.3702587) (abstract)
Reactive Molecular Dynamics Simulation of Solid Nitromethane Impact on (010) Surfaces Induced and Nonimpact Thermal Decomposition, Guo, Feng and Cheng, Xin-lu and Zhang, Hong, JOURNAL OF PHYSICAL CHEMISTRY A, 116, 3514-3520 (2012). (DOI: 10.1021/jp211914e) (abstract)
Influence of Ion Size and Charge on Osmosis, Cannon, James and Kim, Daejoong and Maruyama, Shigeo and Shiomi, Junichiro, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 4206-4211 (2012). (DOI: 10.1021/jp2113363) (abstract)
Working Mechanism of Nanoporous Energy Absorption System under High Speed Loading, Cao, Guoxin, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 8278-8286 (2012). (DOI: 10.1021/jp3009145) (abstract)
Disorder trapping during crystallization of the B2-ordered NiAl compound, Zheng, X. Q. and Yang, Y. and Gao, Y. F. and Hoyt, J. J. and Asta, M. and Sun, D. Y., PHYSICAL REVIEW E, 85, (2012). (DOI: 10.1103/PhysRevE.85.041601) (abstract)
Chemistry of Aqueous Silica Nanoparticle Surfaces and the Mechanism of Selective Peptide Adsorption, Patwardhan, Siddharth V. and Emami, Fateme S. and Berry, Rajiv J. and Jones, Sharon E. and Naik, Rajesh. R. and Deschaume, Olivier and Heinz, Hendrik and Perry, Carole C., JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 134, 6244-6256 (2012). (DOI: 10.1021/ja211307u) (abstract)
Influence of the Shape of Nanostructured Metal Surfaces on Adsorption of Single Peptide Molecules in Aqueous Solution, Feng, Jie and Slocik, Joseph M. and Sarikaya, Mehmet and Naik, Rajesh R. and Farmer, Barry L. and Heinz, Hendrik, SMALL, 8, 1049-1059 (2012). (DOI: 10.1002/smll.201102066) (abstract)
Langevin dynamics simulation of polymer-assisted virus-like assembly, Mahalik, J. P. and Muthukumar, M., JOURNAL OF CHEMICAL PHYSICS, 136, (2012). (DOI: 10.1063/1.3698408) (abstract)
An enhanced entangled polymer model for dissipative particle dynamics, Sirk, Timothy W. and Slizoberg, Yelena R. and Brennan, John K. and Lisal, Martin and Andzelm, Jan W., JOURNAL OF CHEMICAL PHYSICS, 136, (2012). (DOI: 10.1063/1.3698476) (abstract)
Diffusion and segregation of silver in copper Sigma 5(310) grain boundary, Divinski, Sergiy V. and Edelhoff, Henning, PHYSICAL REVIEW B, 85, (2012). (DOI: 10.1103/PhysRevB.85.144104) (abstract)
Liquid-Ice Coexistence below the Melting Temperature for Water Confined in Hydrophilic and Hydrophobic Nanopores, Moore, Emily B. and Allen, James T. and Molinero, Valeria, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 7507-7514 (2012). (DOI: 10.1021/jp3012409) (abstract)
Self-irradiation of thin SiC nanowires with low-energy ions: a molecular dynamics study, Sun, Lixin and Lan, Chune and Zhao, Shijun and Xue, Jianming and Wang, Yugang, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 45, (2012). (DOI: 10.1088/0022-3727/45/13/135403) (abstract)
Plastic heterogeneity in nanoscale metallic glass, Zhang, K. and Si, P. C. and Li, H. and Li, Y. F. and Jiang, Y. Y. and Zhang, S. L. and Song, X. G., PHYSICA E-LOW-DIMENSIONAL SYSTEMS \& NANOSTRUCTURES, 44, 1461-1466 (2012). (DOI: 10.1016/j.physe.2012.03.012) (abstract)
Unilateral interactions in granular packings: a model for the anisotropy modulus, Shaebani, M. Reza and Boberski, Jens and Wolf, Dietrich E., GRANULAR MATTER, 14, 265-270 (2012). (DOI: 10.1007/s10035-012-0329-0) (abstract)
Effect of monomeric sequence on transport properties of D-glucose and ascorbic acid in poly(VP-co-HEMA) hydrogels with various water contents: molecular dynamics simulation approach, Lee, Seung Geol and Koh, Wonsang and Brunello, Giuseppe F. and Choi, Ji Il and Bucknall, David G. and Jang, Seung Soon, THEORETICAL CHEMISTRY ACCOUNTS, 131, (2012). (DOI: 10.1007/s00214-012-1206-y) (abstract)
Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques, Aktulga, H. M. and Fogarty, J. C. and Pandit, S. A. and Grama, A. Y., PARALLEL COMPUTING, 38, 245-259 (2012). (DOI: 10.1016/j.parco.2011.08.005) (abstract)
Nanoscale Pumping of Water by AC Electric Fields, Rinne, Klaus F. and Gekle, Stephan and Bonthuis, Douwe Jan and Netz, Roland R., NANO LETTERS, 12, 1780-1783 (2012). (DOI: 10.1021/nl203614t) (abstract)
Aerosol Synthesis of Cargo-Filled Graphene Nanosacks, Chen, Yantao and Guo, Fei and Jachak, Ashish and Kim, Sang-Pil and Datta, Dibakar and Liu, Jingyu and Kulaots, Indrek and Vaslet, Charles and Jang, Hee Dong and Huang, Jiaxing and Kane, Agnes and Shenoy, Vivek B. and Hurt, Robert H., NANO LETTERS, 12, 1996-2002 (2012). (DOI: 10.1021/nl2045952) (abstract)
Investigation of molecular interaction between single-walled carbon nanotubes and conjugated polymers, Zaminpayma, Esmaeil and Mirabbaszadeh, Kavoos, POLYMER COMPOSITES, 33, 548-554 (2012). (DOI: 10.1002/pc.22182) (abstract)
Molecular dynamics investigation of Si-B-N ceramics: effects of boron content, Liao, Ningbo and Xue, Wei and Zhang, Miao, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 20, (2012). (DOI: 10.1088/0965-0393/20/3/035009) (abstract)
Different icosahedra in metallic glasses: Stability and response to shear transformation, Wang, C. C. and Wong, C. H., SCRIPTA MATERIALIA, 66, 610-613 (2012). (DOI: 10.1016/j.scriptamat.2012.01.018) (abstract)
A fast multilevel algorithm for contact detection of arbitrarily polydisperse objects, Ogarko, V. and Luding, S., COMPUTER PHYSICS COMMUNICATIONS, 183, 931-936 (2012). (DOI: 10.1016/j.cpc.2011.12.019) (abstract)
Theoretical and numerical investigation of bending properties of Cu nanowires, Zhan, H. F. and Gu, Y. T., COMPUTATIONAL MATERIALS SCIENCE, 55, 73-80 (2012). (DOI: 10.1016/j.commatsci.2011.12.024) (abstract)
The roles of crosslinks in the buckling behaviors and load transferring mechanisms of double-walled nanotubes under compression, Peng, Bei and Li, Yong and Liu, Shen and Guo, Zaoyang and Ding, Li, COMPUTATIONAL MATERIALS SCIENCE, 55, 95-99 (2012). (DOI: 10.1016/j.commatsci.2011.12.003) (abstract)
A dissipative particle dynamics study of flow in periodically grooved nanochannels, Kasiteropoulou, D. and Karakasidis, T. E. and Liakopoulos, A., INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN FLUIDS, 68, 1156-1172 (2012). (DOI: 10.1002/fld.2599) (abstract)
Hybrid particle-field molecular dynamics simulations: Parallelization and benchmarks, Zhao, Ying and De Nicola, Antonio and Kawakatsu, Toshihiro and Milano, Giuseppe, JOURNAL OF COMPUTATIONAL CHEMISTRY, 33, 868-880 (2012). (DOI: 10.1002/jcc.22883) (abstract)
Molecular Dynamics Simulations of Methanol to Olefin Reactions in HZSM-5 Zeolite Using a ReaxFF Force Field, Bai, Chen and Liu, Lianchi and Sun, Huai, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 7029-7039 (2012). (DOI: 10.1021/jp300221j) (abstract)
Molecular-dynamics study of the viscous to inertial crossover in nanodroplet coalescence, Pothier, Jean-Christophe and Lewis, Laurent J., PHYSICAL REVIEW B, 85, (2012). (DOI: 10.1103/PhysRevB.85.115447) (abstract)
Recovery of Polymer Glasses from Mechanical Perturbation, Smessaert, Anton and Rottler, Joerg, MACROMOLECULES, 45, 2928-2935 (2012). (DOI: 10.1021/ma3000253) (abstract)
Atomistic elucidation of the effect of surface roughness on curvature-dependent surface energy, surface stress, and elasticity, Mohammadi, P. and Sharma, P., APPLIED PHYSICS LETTERS, 100, (2012). (DOI: 10.1063/1.3695069) (abstract)
On-the-fly coarse-graining methodology for the simulation of chain formation of superparamagnetic colloids in strong magnetic fields, Andreu, Jordi S. and Calero, Carles and Camacho, Juan and Faraudo, Jordi, PHYSICAL REVIEW E, 85, (2012). (DOI: 10.1103/PhysRevE.85.036709) (abstract)
Binding of Pt Nanoclusters to Point Defects in Graphene: Adsorption, Morphology, and Electronic Structure, Fampiou, Ioanna and Ramasubramaniam, Ashwin, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 6543-6555 (2012). (DOI: 10.1021/jp2110117) (abstract)
Electron dynamics of shocked polyethylene crystal, Theofanis, Patrick L. and Jaramillo-Botero, Andres and Goddard, III, William A. and Mattsson, Thomas R. and Thompson, Aidan P., PHYSICAL REVIEW B, 85, (2012). (DOI: 10.1103/PhysRevB.85.094109) (abstract)
Analytical bond-order potential for the cadmium telluride binary system, Ward, D. K. and Zhou, X. W. and Wong, B. M. and Doty, F. P. and Zimmerman, J. A., PHYSICAL REVIEW B, 85, (2012). (DOI: 10.1103/PhysRevB.85.115206) (abstract)
Explicit all-atom modeling of realistically sized ligand-capped nanocrystals, Kaushik, Ananth P. and Clancy, Paulette, JOURNAL OF CHEMICAL PHYSICS, 136, (2012). (DOI: 10.1063/1.3689973) (abstract)
Lowering liquid-solid interfacial thermal resistance with nanopatterned surfaces, Issa, K. M. and Mohamad, A. A., PHYSICAL REVIEW E, 85, (2012). (DOI: 10.1103/PhysRevE.85.031602) (abstract)
Quadrupolar spectra of nuclear spins in strained InxGa1-xAs quantum dots, Bulutay, Ceyhun, PHYSICAL REVIEW B, 85, (2012). (DOI: 10.1103/PhysRevB.85.115313) (abstract)
Evaporation rate of water in hydrophobic confinement, Sharma, Sumit and Debenedetti, Pablo G., PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 109, 4365-4370 (2012). (DOI: 10.1073/pnas.1116167109) (abstract)
Local Structure Evolution and its Connection to Thermodynamic and Transport Properties of 1-Butyl-3-methylimidazolium Tetrafluoroborate and Water Mixtures by Molecular Dynamics Simulations, Zhong, Xiujuan and Fan, Zhen and Liu, Zhiping and Cao, Dapeng, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 3249-3263 (2012). (DOI: 10.1021/jp3001543) (abstract)
Signatures of fragile-to-strong transition in a binary metallic glass-forming liquid, Lad, K. N. and Jakse, N. and Pasturel, A., JOURNAL OF CHEMICAL PHYSICS, 136, (2012). (DOI: 10.1063/1.3692610) (abstract)
Self-Assembly Behavior of Thermoresponsive Bis-Solvophilic Linear Block Terpolymers: A Simulation Study, Moultos, Othonas and Gergidis, Leonidas N. and Vlahos, Costas, MACROMOLECULES, 45, 2570-2579 (2012). (DOI: 10.1021/ma2025573) (abstract)
Atomic scale characterization of the conformational dynamics of a thermo-sensitive and a non-thermo-sensitive oligomer using vibrational spectra obtained from molecular dynamics, Deshmukh, Sanket A. and Sankaranarayanan, Subramanian K. R. S. and Mancini, Derrick C., POLYMER, 53, 1306-1320 (2012). (DOI: 10.1016/j.polymer.2012.01.022) (abstract)
Kinetic Monte Carlo and cellular particle dynamics simulations of multicellular systems, Flenner, Elijah and Janosi, Lorant and Barz, Bogdan and Neagu, Adrian and Forgacs, Gabor and Kosztin, Ioan, PHYSICAL REVIEW E, 85, (2012). (DOI: 10.1103/PhysRevE.85.031907) (abstract)
Role of Solvation Dynamics and Local Ordering of Water in Inducing Conformational Transitions in Poly(N-isopropylacrylamide) Oligomers through the LCST, Deshmukh, Sanket A. and Sankaranarayanan, Subramanian K. R. S. and Suthar, Kamlesh and Mancini, Derrick C., JOURNAL OF PHYSICAL CHEMISTRY B, 116, 2651-2663 (2012). (DOI: 10.1021/jp210788u) (abstract)
Proton Transport Pathways in NiFe-Hydrogenase, Sumner, Isaiah and Voth, Gregory A., JOURNAL OF PHYSICAL CHEMISTRY B, 116, 2917-2926 (2012). (DOI: 10.1021/jp208512y) (abstract)
Site-Selective Cu Deposition on Pt Dendrimer-Encapsulated Nanoparticles: Correlation of Theory and Experiment, Carino, Emily V. and Kim, Hyun You and Henkelman, Graeme and Crooks, Richard M., JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 134, 4153-4162 (2012). (DOI: 10.1021/ja209115e) (abstract)
Hydration of Calcium Oxide Surface Predicted by Reactive Force Field Molecular Dynamics, Manzano, Hegoi and Pellenq, Roland J. M. and Ulm, Franz-Josef and Buehler, Markus J. and van Duin, Adri C. T., LANGMUIR, 28, 4187-4197 (2012). (DOI: 10.1021/la204338m) (abstract)
Carbon isotope doping induced interfacial thermal resistance and thermal rectification in graphene, Pei, Qing-Xiang and Zhang, Yong-Wei and Sha, Zhen-Dong and Shenoy, Vivek B., APPLIED PHYSICS LETTERS, 100, (2012). (DOI: 10.1063/1.3692173) (abstract)
Interlayer shear effect on multilayer graphene subjected to bending, Shen, YongKuan and Wu, HengAn, APPLIED PHYSICS LETTERS, 100, (2012). (DOI: 10.1063/1.3693390) (abstract)
Tensile deformation induced structural rearrangement in amorphous silicon nitride, Liao, N. and Xue, W. and Yang, P. and Zhang, M., JOURNAL OF STRUCTURAL CHEMISTRY, 53, 215-219 (2012). (DOI: 10.1134/S0022476612020023) (abstract)
Numerical and experimental modeling of jet formation during a high-velocity oblique impact of metal plates, Kiselev, S. P. and Mali, V. I., COMBUSTION EXPLOSION AND SHOCK WAVES, 48, 214-225 (2012). (DOI: 10.1134/S0010508212020116) (abstract)
Left-right loading dependence of shock response of (111)//(112) Cu bicrystals: Deformation and spallation, An, Q. and Han, W. Z. and Luo, S. N. and Germann, T. C. and Tonks, D. L. and Goddard, III, W. A., JOURNAL OF APPLIED PHYSICS, 111, (2012). (DOI: 10.1063/1.3692079) (abstract)
Effects of heat treatment and contact resistance on the thermal conductivity of individual multiwalled carbon nanotubes using a Wollaston wire thermal probe, Bifano, Michael F. P. and Park, Jungkyu and Kaul, Pankaj B. and Roy, Ajit K. and Prakash, Vikas, JOURNAL OF APPLIED PHYSICS, 111, (2012). (DOI: 10.1063/1.3691607) (abstract)
Kapitza conductance of symmetric tilt grain boundaries in graphene, Cao, Ajing and Qu, Jianmin, JOURNAL OF APPLIED PHYSICS, 111, (2012). (DOI: 10.1063/1.3692078) (abstract)
Radiation interaction with tilt grain boundaries in beta-SiC, Swaminathan, Narasimhan and Wojdyr, Marcin and Morgan, Dane D. and Szlufarska, Izabela, JOURNAL OF APPLIED PHYSICS, 111, (2012). (DOI: 10.1063/1.3693036) (abstract)
Tuning the Mechanical Properties of Graphene Oxide Paper and Its Associated Polymer Nanocomposites by Controlling Cooperative Intersheet Hydrogen Bonding, Compton, Owen C. and Cranford, Steven W. and Putz, Karl W. and An, Zhi and Brinson, L. Catherine and Buehler, Markus J. and Nguyen, SonBinh T., ACS NANO, 6, 2008-2019 (2012). (DOI: 10.1021/nn202928w) (abstract)
Predicting Nanocrystal Shape through Consideration of Surface-Ligand Interactions, Bealing, Clive R. and Baumgardner, William J. and Choi, Joshua J. and Hanrath, Tobias and Hennig, Richard G., ACS NANO, 6, 2118-2127 (2012). (DOI: 10.1021/nn3000466) (abstract)
Optimal Length Scales Emerging from Shear Load Transfer in Natural Materials: Application to Carbon-Based Nanocomposite Design, Wei, Xiaoding and Naraghi, Mohammad and Espinosa, Horacio D., ACS NANO, 6, 2333-2344 (2012). (DOI: 10.1021/nn204506d) (abstract)
Large-Scale Atomistic Simulations of Environmental Effects on the Formation and Properties of Molecular Junctions, French, William R. and Iacovella, Christopher R. and Cummings, Peter T., ACS NANO, 6, 2779-2789 (2012). (DOI: 10.1021/nn300276m) (abstract)
Dynamical stability of iron under high-temperature and high-pressure conditions, Kong, L. T. and Li, J. F. and Shi, Q. W. and Huang, H. J. and Zhao, K., EPL, 97, (2012). (DOI: 10.1209/0295-5075/97/56004) (abstract)
Performance of mesoscale modeling methods for predicting rheological properties of charged polystyrene/water suspensions, Schunk, P. R. and Pierce, F. and Lechman, J. B. and Grillet, A. M. and Veld, P. J. In't and Weiss, H. and Stoltz, C. and Heine, D. R., JOURNAL OF RHEOLOGY, 56, 353-384 (2012). (DOI: 10.1122/1.3690105) (abstract)
Molecular Dynamics Simulations of Silica Nanoparticles Grafted with Poly(ethylene oxide) Oligomer Chains, Hong, Bingbing and Panagiotopoulos, Athanassios Z., JOURNAL OF PHYSICAL CHEMISTRY B, 116, 2385-2395 (2012). (DOI: 10.1021/jp2112582) (abstract)
The impact of a variety of point defects on the inception of plastic deformation in dislocation-free metals, Salehinia, I. and Bahr, D. F., SCRIPTA MATERIALIA, 66, 339-342 (2012). (DOI: 10.1016/j.scriptamat.2011.11.028) (abstract)
Atomistic simulations of intersection cross-slip nucleation in L1(2) Ni3Al, Rao, S. I. and Dimiduk, D. M. and Parthasarathy, T. A. and Uchic, M. D. and Woodward, C., SCRIPTA MATERIALIA, 66, 410-413 (2012). (DOI: 10.1016/j.scriptamat.2011.12.002) (abstract)
Effect of defects on fracture strength of graphene sheets, Wang, M. C. and Yan, C. and Ma, L. and Hu, N. and Chen, M. W., COMPUTATIONAL MATERIALS SCIENCE, 54, 236-239 (2012). (DOI: 10.1016/j.commatsci.2011.10.032) (abstract)
Implementing molecular dynamics on hybrid high performance computers - Particle-particle particle-mesh, Brown, W. Michael and Kohlmeyer, Axel and Plimpton, Steven J. and Tharrington, Arnold N., COMPUTER PHYSICS COMMUNICATIONS, 183, 449-459 (2012). (DOI: 10.1016/j.cpc.2011.10.012) (abstract)
Influence of solutes on the competition between mesoscopic grain boundary sliding and coupled grain boundary motion, Schaefer, Jonathan and Albe, Karsten, SCRIPTA MATERIALIA, 66, 315-317 (2012). (DOI: 10.1016/j.scriptamat.2011.11.031) (abstract)
Nanoparticle Geometrical Effect on Structure, Dynamics and Anisotropic Viscosity of Polyethylene Nanocomposites, Li, Ying and Kroeger, Martin and Liu, Wing Kam, MACROMOLECULES, 45, 2099-2112 (2012). (DOI: 10.1021/ma202289a) (abstract)
Enhanced thermoelectric performance of graphene nanoribbons, Zheng, H. and Liu, H. J. and Tan, X. J. and Lv, H. Y. and Pan, L. and Shi, J. and Tang, X. F., APPLIED PHYSICS LETTERS, 100, (2012). (DOI: 10.1063/1.3689780) (abstract)
Nitrogen doping and vacancy effects on the mechanical properties of graphene: A molecular dynamics study, Mortazavi, Bohayra and Ahzi, Said and Toniazzo, Valerie and Remond, Yves, PHYSICS LETTERS A, 376, 1146-1153 (2012). (DOI: 10.1016/j.physleta.2011.11.034) (abstract)
Mechanical behavior of linear amorphous polymers: Comparison between molecular dynamics and finite-element simulations, Solar, Mathieu and Meyer, Hendrik and Gauthier, Christian and Fond, Christophe and Benzerara, Olivier and Schirrer, Robert and Baschnagel, Joerg, PHYSICAL REVIEW E, 85, (2012). (DOI: 10.1103/PhysRevE.85.021808) (abstract)
Thermal boundary resistance at the graphene-graphene interface estimated by molecular dynamics simulations, Konatham, D. and Papavassiliou, D. V. and Striolo, A., CHEMICAL PHYSICS LETTERS, 527, 47-50 (2012). (DOI: 10.1016/j.cplett.2012.01.007) (abstract)
Evidence of active regions for ion transport in lithium silicate glasses using the isoconfigurational ensemble, Montani, R. A. and Balbuena, C. and Frechero, M. A., SOLID STATE IONICS, 209, 5-8 (2012). (DOI: 10.1016/j.ssi.2011.12.009) (abstract)
Computational Studies for Reduced Graphene Oxide in Hydrogen-Rich Environment, Abolfath, Ramin M. and Cho, Kyeongjae, JOURNAL OF PHYSICAL CHEMISTRY A, 116, 1820-1827 (2012). (DOI: 10.1021/jp2107439) (abstract)
Molecular Dynamics Simulations of Interactions between Polyanilines in Their Inclusion Complexes with beta-Cyclodextrins, Tallury, Syamal S. and Smyth, Margaret B. and Cakmak, Enes and Pasquinelli, Melissa A., JOURNAL OF PHYSICAL CHEMISTRY B, 116, 2023-2030 (2012). (DOI: 10.1021/jp206745q) (abstract)
A Computationally Efficient Treatment of Polarizable Electrochemical Cells Held at a Constant Potential, Petersen, Matt K. and Kumar, Revati and White, Henry S. and Voth, Gregory A., JOURNAL OF PHYSICAL CHEMISTRY C, 116, 4903-4912 (2012). (DOI: 10.1021/jp210252g) (abstract)
Twisting graphene nanoribbons into carbon nanotubes, Kit, O. O. and Tallinen, T. and Mahadevan, L. and Timonen, J. and Koskinen, P., PHYSICAL REVIEW B, 85, (2012). (DOI: 10.1103/PhysRevB.85.085428) (abstract)
Kinetic nanofriction: a mechanism transition from quasi-continuous to ballistic-like Brownian regime, Jafary-Zadeh, Mehdi and Reddy, Chilla Damodara and Sorkin, Viacheslav and Zhang, Yong-Wei, NANOSCALE RESEARCH LETTERS, 7, (2012). (DOI: 10.1186/1556-276X-7-148) (abstract)
Crystal nucleation and the solid-liquid interfacial free energy, Baidakov, Vladimir G. and Tipeev, Azat O., JOURNAL OF CHEMICAL PHYSICS, 136, (2012). (DOI: 10.1063/1.3678214) (abstract)
A generalized solid-state nudged elastic band method, Sheppard, Daniel and Xiao, Penghao and Chemelewski, William and Johnson, Duane D. and Henkelman, Graeme, JOURNAL OF CHEMICAL PHYSICS, 136, (2012). (DOI: 10.1063/1.3684549) (abstract)
Molecular Simulations of Wetting of a Rough Surface by an Oily Fluid: Effect of Topology, Chemistry, and Droplet Size on Wetting Transition Rates, Savoy, Elizabeth S. and Escobedo, Fernando A., LANGMUIR, 28, 3412-3419 (2012). (DOI: 10.1021/la203921h) (abstract)
Single-file diffusion and kinetics of template-assisted assembly of colloids, Mondal, Chandana and Sengupta, Surajit, PHYSICAL REVIEW E, 85, (2012). (DOI: 10.1103/PhysRevE.85.020402) (abstract)
Effect of cross-linker length on the thermal and volumetric properties of cross-linked epoxy networks: A molecular simulation study, Soni, Nipun J. and Lin, Po-Han and Khare, Rajesh, POLYMER, 53, 1015-1019 (2012). (DOI: 10.1016/j.polymer.2011.12.051) (abstract)
Molecular Dynamics Simulations of Ion-Bombarded Graphene, Bellido, Edson P. and Seminario, Jorge M., JOURNAL OF PHYSICAL CHEMISTRY C, 116, 4044-4049 (2012). (DOI: 10.1021/jp208049t) (abstract)
Dynamics of Confined Reactive Water in Smectite Clay-Zeolite Composites, Pitman, Michael C. and van Duin, Adri C. T., JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 134, 3042-3053 (2012). (DOI: 10.1021/ja208894m) (abstract)
Dynamics near a liquid-liquid phase transition in a non-tetrahedral liquid: The case of gallium, Cajahuaringa, Samuel and de Koning, Maurice and Antonelli, Alex, JOURNAL OF CHEMICAL PHYSICS, 136, (2012). (DOI: 10.1063/1.3684550) (abstract)
Hydrophobic Drying and Hysteresis at Different Length Scales by Molecular Dynamics Simulations, Lei, Yajie and Leng, Yongsheng, LANGMUIR, 28, 3152-3158 (2012). (DOI: 10.1021/la203646f) (abstract)
Interchain Monomer Contact Probability in Two-Dimensional Polymer Solutions, Schulmann, N. and Meyer, H. and Wittmer, J. P. and Johner, A. and Baschnagel, J., MACROMOLECULES, 45, 1646-1651 (2012). (DOI: 10.1021/ma300085a) (abstract)
Bridging the rheology of granular flows in three regimes, Chialvo, Sebastian and Sun, Jin and Sundaresan, Sankaran, PHYSICAL REVIEW E, 85, (2012). (DOI: 10.1103/PhysRevE.85.021305) (abstract)
Reduced-order molecular-dynamics model for polystyrene by equivalent-structure coarse graining, Srivastava, Anand and Ghosh, Somnath, PHYSICAL REVIEW E, 85, (2012). (DOI: 10.1103/PhysRevE.85.026702) (abstract)
Optimizing the thermoelectric performance of zigzag and chiral carbon nanotubes, Tan, Xiaojian and Liu, Huijun and Wen, Yanwei and Lv, Hongyan and Pan, Lu and Shi, Jing and Tang, Xinfeng, NANOSCALE RESEARCH LETTERS, 7, 1-7 (2012). (DOI: 10.1186/1556-276X-7-116) (abstract)
Probing grain boundary sink strength at the nanoscale: Energetics and length scales of vacancy and interstitial absorption by grain boundaries in alpha-Fe, Tschopp, M. A. and Solanki, K. N. and Gao, F. and Sun, X. and Khaleel, M. A. and Horstemeyer, M. F., PHYSICAL REVIEW B, 85, (2012). (DOI: 10.1103/PhysRevB.85.064108) (abstract)
Computing Free Energy of a Large-Scale Allosteric Transition in Adenylate Kinase Using All Atom Explicit Solvent Simulations, Potoyan, Davit A. and Zhuravlev, Pavel I. and Papoian, Garegin A., JOURNAL OF PHYSICAL CHEMISTRY B, 116, 1709-1715 (2012). (DOI: 10.1021/jp209980b) (abstract)
Topology-dominated dynamic wetting of the precursor chain in a hydrophilic interior corner, Yuan, Quanzi and Zhao, Ya-Pu, PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 468, 310-322 (2012). (DOI: 10.1098/rspa.2011.0305) (abstract)
Free energy landscapes for homogeneous nucleation of ice for a monatomic water model, Reinhardt, Aleks and Doye, Jonathan P. K., JOURNAL OF CHEMICAL PHYSICS, 136, (2012). (DOI: 10.1063/1.3677192) (abstract)
Structure of a 2 degrees (010) Cu twist boundary interface and the segregation of vacancies and He atoms, Martinez, Enrique and Hirth, John P. and Nastasi, Michael and Caro, Alfredo, PHYSICAL REVIEW B, 85, (2012). (DOI: 10.1103/PhysRevB.85.060101) (abstract)
Self-assembly of free-standing graphene nano-ribbons, Pang, Andrew Li Jian and Sorkin, Viacheslav and Zhang, Yong-Wei and Srolovitz, David J., PHYSICS LETTERS A, 376, 973-977 (2012). (DOI: 10.1016/j.physleta.2011.12.039) (abstract)
van der Waals density functional study of CO2 binding in zeolitic imidazolate frameworks, Ray, Keith G. and Olmsted, David and He, Ning and Houndonougbo, Yao and Laird, Brian B. and Asta, Mark, PHYSICAL REVIEW B, 85, (2012). (DOI: 10.1103/PhysRevB.85.085410) (abstract)
Experimental and Computational Study of the Effect of Alcohols on the Solution and Adsorption Properties of a Nonionic Symmetric Triblock Copolymer, Liu, Xiaomeng and He, Feng and Salas, Carlos and Pasquinelli, Melissa A. and Genzer, Jan and Rojas, Orlando J., JOURNAL OF PHYSICAL CHEMISTRY B, 116, 1289-1298 (2012). (DOI: 10.1021/jp207190c) (abstract)
Glass Forming Ability and Alloying Effect of a Noble-Metal-Based Glass Former, Goncalves, Luis G. V. and DaSilva, Claudio J. and Rino, Jose P., JOURNAL OF PHYSICAL CHEMISTRY B, 116, 1356-1359 (2012). (DOI: 10.1021/jp208244n) (abstract)
Stability of Positively Charged Solutes in Water: A Transition from Hydrophobic to Hydrophilic, Pascal, Tod A. and Lin, Shiang-Tai and Goddard, III, William A. and Jung, Yousung, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 3, 294-298 (2012). (DOI: 10.1021/jz201612y) (abstract)
Molecular Dynamics Study of Slip Behaviors: Role of a Soft Attractive Tail, Kim, Sangrak, JOURNAL OF THE KOREAN PHYSICAL SOCIETY, 60, 625-627 (2012). (DOI: 10.3938/jkps.60.625) (abstract)
Variation of adhesive force in the nanoscale contact, Duan Fang-Li and Wang Guang-Jian and Qiu He-Bing, ACTA PHYSICA SINICA, 61, (2012). (DOI: ) (abstract)
Confined Water Dissociation in Microporous Defective Silicates: Mechanism, Dipole Distribution, and Impact on Substrate Properties, Manzano, Hegoi and Moeini, Sina and Marinelli, Francis and van Duin, Adri C. T. and Ulm, Franz-Josef and Pellenq, Roland J. -M., JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 134, 2208-2215 (2012). (DOI: 10.1021/ja209152n) (abstract)
Specific Material Recognition by Small Peptides Mediated by the Interfacial Solvent Structure, Schneider, Julian and Ciacchi, Lucio Colombi, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 134, 2407-2413 (2012). (DOI: 10.1021/ja210744g) (abstract)
Molecular dynamics simulation of ion focusing and crowdion formation in self-ion-irradiated Fe, Chen, Di and Shao, Lin, NUCLEAR INSTRUMENTS \& METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 272, 33-36 (2012). (DOI: 10.1016/j.nimb.2011.01.027) (abstract)
Dynamical behavior of the kink motion in carbon nanotubes, Li, X. Y. and Zhang, K. W. and Peng, X. Y. and Li, S. M. and Tan, X. J. and Zhong, J. X., EUROPEAN PHYSICAL JOURNAL B, 85, (2012). (DOI: 10.1140/epjb/e2012-20769-y) (abstract)
Formation of twins in sapphire under shock wave loading: Atomistic simulations, Kuksin, A. Yu. and Yanilkin, A. V., JOURNAL OF APPLIED PHYSICS, 111, (2012). (DOI: 10.1063/1.36813211) (abstract)
Shear induced chemical mixing in heterogeneous systems, Ashkenazy, Yinon and Vo, Nhon Q. and Schwen, Daniel and Averback, Robert S. and Bellon, Pascal, ACTA MATERIALIA, 60, 984-993 (2012). (DOI: 10.1016/j.actamat.2011.11.014) (abstract)
Gliding at interface during thin film buckling: A coupled atomistic/elastic approach, Ruffini, A. and Durinck, J. and Colin, J. and Coupeau, C. and Grilhe, J., ACTA MATERIALIA, 60, 1259-1267 (2012). (DOI: 10.1016/j.actamat.2011.11.041) (abstract)
Core structure of a screw dislocation in Ti from density functional theory and classical potentials, Ghazisaeidi, M. and Trinkle, D. R., ACTA MATERIALIA, 60, 1287-1292 (2012). (DOI: 10.1016/j.actamat.2011.11.024) (abstract)
New interatomic potential for computation of mechanical and thermodynamic properties of uranium in a wide range of pressures and temperatures, Smirnova, D. E. and Starikov, S. V. and Stegailov, V. V., PHYSICS OF METALS AND METALLOGRAPHY, 113, 107-116 (2012). (DOI: 10.1134/S0031918X12020147) (abstract)
Nanowire Failure: Long = Brittle and Short = Ductile, Wu, Zhaoxuan and Zhang, Yong-Wei and Jhon, Mark H. and Gao, Huajian and Srolovitz, David J., NANO LETTERS, 12, 910-914 (2012). (DOI: 10.1021/nl203980u) (abstract)
Modeling of radiation hardening in ferritic/martensitic steel using multi-scale approach, Kumar, N. Naveen and Durgaprasad, P. V. and Dutta, B. K. and Dey, G. K., COMPUTATIONAL MATERIALS SCIENCE, 53, 258-267 (2012). (DOI: 10.1016/j.commatsci.2011.08.035) (abstract)
Thickness and chirality effects on tensile behavior of few-layer graphene by molecular dynamics simulations, Mortazavi, Bohayra and Remond, Yves and Ahzi, Said and Toniazzo, Valerie, COMPUTATIONAL MATERIALS SCIENCE, 53, 298-302 (2012). (DOI: 10.1016/j.commatsci.2011.08.018) (abstract)
Mechanical Properties of Graphene Nanobuds: A Molecular Dynamics Study, Zheng, Yongping and Xu, Lanqing and Fan, Zheyong and Wei, Ning and Lu, Yu and Huang, Zhigao, CURRENT NANOSCIENCE, 8, 89-96 (2012). (DOI: ) (abstract)
Nitrogen doping and curvature effects on thermal conductivity of graphene: A non-equilibrium molecular dynamics study, Mortazavi, Bohayra and Rajabpour, Ali and Ahzi, Said and Remond, Yves and Allaei, S. Mehdi Vaez, SOLID STATE COMMUNICATIONS, 152, 261-264 (2012). (DOI: 10.1016/j.ssc.2011.11.035) (abstract)
Orientation dependence of the nucleation and growth of partial dislocations and possible twinning mechanisms in aluminum, Daphalapurkar, Nitin P. and Ramesh, K. T., JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 60, 277-294 (2012). (DOI: 10.1016/j.jmps.2011.10.009) (abstract)
Molecular dynamics simulations of nafion and sulfonated poly ether sulfone membranes II. Dynamic properties of water and hydronium, Ohkubo, Takahiro and Kidena, Koh and Takimoto, Naohiko and Ohira, Akihiro, JOURNAL OF MOLECULAR MODELING, 18, 533-540 (2012). (DOI: 10.1007/s00894-011-1091-7) (abstract)
Effect of Chain Stiffness on Nanoparticle Segregation in Polymer/Nanoparticle Blends Near a Substrate, Padmanabhan, Venkat and Frischknecht, Amalie L. and Mackay, Michael E., MACROMOLECULAR THEORY AND SIMULATIONS, 21, 98-105 (2012). (DOI: 10.1002/mats.201100048) (abstract)
Molecular Dynamics Investigation of the Thermo-Responsive Polymer Poly(N-isopropylacrylamide), Alaghemandi, Mohammad and Spohr, Eckhard, MACROMOLECULAR THEORY AND SIMULATIONS, 21, 106-112 (2012). (DOI: 10.1002/mats.201100071) (abstract)
Effects of 3d Transition Metal Elements in the B2-FeAl Structure, Chen, P. -H. and Tang, T. and Long, Y., METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 43A, 757-762 (2012). (DOI: 10.1007/s11661-011-0893-7) (abstract)
A deformation-fluctuation hybrid method for fast evaluation of elastic constants with many-body potentials, Zhen, Yubao and Chu, Chengbiao, COMPUTER PHYSICS COMMUNICATIONS, 183, 261-265 (2012). (DOI: 10.1016/j.cpc.2011.09.006) (abstract)
A molecular dynamics implementation of the 3D Mercedes-Benz water model, Hynninen, T. and Dias, C. L. and Mkrtchyan, A. and Heinonen, V. and Karttunen, M. and Foster, A. S. and Ala-Nissila, T., COMPUTER PHYSICS COMMUNICATIONS, 183, 363-369 (2012). (DOI: 10.1016/j.cpc.2011.09.008) (abstract)
Molecular dynamics simulation study of the growth of a rough amorphous carbon film by the grazing incidence of energetic carbon atoms, Joe, Minwoong and Moon, Myoung-Woon and Oh, Jungsoo and Lee, Kyu-Hwan and Lee, Kwang-Ryeol, CARBON, 50, 404-410 (2012). (DOI: 10.1016/j.carbon.2011.08.053) (abstract)
Prediction of 3D elastic moduli and Poisson's ratios of pillared graphene nanostructures, Sihn, Sangwook and Varshney, Vikas and Roy, Ajit K. and Farmer, Barry L., CARBON, 50, 603-611 (2012). (DOI: 10.1016/j.carbon.2011.09.019) (abstract)
Thickness of Hydroxyapatite Nanocrystal Controls Mechanical Properties of the Collagen-Hydroxyapatite Interface, Qin, Zhao and Gautieri, Alfonso and Nair, Arun K. and Inbar, Hadass and Buehler, Markus J., LANGMUIR, 28, 1982-1992 (2012). (DOI: 10.1021/la204052a) (abstract)
Shear viscosity enhancement in water-nanoparticle suspensions, Balasubramanian, Ganesh and Sen, Swarnendu and Puri, Ishwar K., PHYSICS LETTERS A, 376, 860-863 (2012). (DOI: 10.1016/j.physleta.2011.12.041) (abstract)
Accelerating molecular monte carlo simulations using distance and orientation-dependent energy tables: Tuning from atomistic accuracy to smoothed ``coarse-grained'' models, Lettieri, Steven and Zuckerman, Daniel M., JOURNAL OF COMPUTATIONAL CHEMISTRY, 33, 268-275 (2012). (DOI: 10.1002/jcc.21970) (abstract)
Dynamics of solvent-free grafted nanoparticles, Chremos, Alexandros and Panagiotopoulos, Athanassios Z. and Koch, Donald L., JOURNAL OF CHEMICAL PHYSICS, 136, (2012). (DOI: 10.1063/1.3679442) (abstract)
Modifying thermal transport in electrically conducting polymers: Effects of stretching and combining polymer chains, Pal, Souvik and Balasubramanian, Ganesh and Puri, Ishwar K., JOURNAL OF CHEMICAL PHYSICS, 136, (2012). (DOI: 10.1063/1.3678848) (abstract)
Melting and superheating of sI methane hydrate: Molecular dynamics study, Smirnov, Grigory S. and Stegailov, Vladimir V., JOURNAL OF CHEMICAL PHYSICS, 136, (2012). (DOI: 10.1063/1.3679860) (abstract)
Fast protocol for equilibration of entangled and branched polymer chains, Sliozberg, Yelena R. and Andzelm, Jan W., CHEMICAL PHYSICS LETTERS, 523, 139-143 (2012). (DOI: 10.1016/j.cplett.2011.12.040) (abstract)
Extending the Density Functional Tight Binding Method to Carbon Under Extreme Conditions, Goldman, Nir and Fried, Laurence E., JOURNAL OF PHYSICAL CHEMISTRY C, 116, 2198-2204 (2012). (DOI: 10.1021/jp206768x) (abstract)
Shock-Induced Inelastic Deformation in Oriented Crystalline Pentaerythritol Tetranitrate, Eason, Reilly M. and Sewell, Thomas D., JOURNAL OF PHYSICAL CHEMISTRY C, 116, 2226-2239 (2012). (DOI: 10.1021/jp206826d) (abstract)
Multiscale modeling of size-dependent elastic properties of carbon nanotube/polymer nanocomposites with interfacial imperfections, Yang, Seunghwa and Yu, Suyoung and Kyoung, Woomin and Han, Do-Suck and Cho, Maenghyo, POLYMER, 53, 623-633 (2012). (DOI: 10.1016/j.polymer.2011.11.052) (abstract)
Properties of Random Block Copolymer Morphologies: Molecular Dynamics and Single-Chain-in-Mean-Field Simulations, Steinmueller, Birger and Mueller, Marcus and Hambrecht, Keith R. and Smith, Grant D. and Bedrov, Dmitry, MACROMOLECULES, 45, 1107-1117 (2012). (DOI: 10.1021/ma202311e) (abstract)
Synthesis of single-component metallic glasses by thermal spray of nanodroplets on amorphous substrates, An, Qi and Luo, Sheng-Nian and Goddard, III, William A. and Han, W. Z. and Arman, B. and Johnson, William L., APPLIED PHYSICS LETTERS, 100, (2012). (DOI: 10.1063/1.3675909) (abstract)
Enhancing and tuning phonon transport at vibrationally mismatched solid-solid interfaces, English, Timothy S. and Duda, John C. and Smoyer, Justin L. and Jordan, Donald A. and Norris, Pamela M. and Zhigilei, Leonid V., PHYSICAL REVIEW B, 85, (2012). (DOI: 10.1103/PhysRevB.85.035438) (abstract)
An adaptive hierarchical domain decomposition method for parallel contact dynamics simulations of granular materials, Shojaaee, Zahra and Shaebani, M. Reza and Brendel, Lothar and Toeroek, Janos and Wolf, Dietrich E., JOURNAL OF COMPUTATIONAL PHYSICS, 231, 612-628 (2012). (DOI: 10.1016/j.jcp.2011.09.024) (abstract)
Role of Confinement and Surface Affinity on Filling Mechanisms and Sorption Hysteresis of Water in Nanopores, de la Llave, Ezequiel and Molinero, Valeria and Scherlis, Damian A., JOURNAL OF PHYSICAL CHEMISTRY C, 116, 1833-1840 (2012). (DOI: 10.1021/jp206580z) (abstract)
Improbability of Void Growth in Aluminum via Dislocation Nucleation under Typical Laboratory Conditions, Nguyen, L. D. and Warner, D. H., PHYSICAL REVIEW LETTERS, 108, (2012). (DOI: 10.1103/PhysRevLett.108.035501) (abstract)
Rheology of Ring Polymer Melts: From Linear Contaminants to Ring-Linear Blends, Halverson, Jonathan D. and Grest, Gary S. and Grosberg, Alexander Y. and Kremer, Kurt, PHYSICAL REVIEW LETTERS, 108, (2012). (DOI: 10.1103/PhysRevLett.108.038301) (abstract)
A Many-Body Dissipative Particle Dynamics Study of Forced Water-Oil Displacement in Capillary, Chen, Chen and Zhuang, Lin and Li, Xuefeng and Dong, Jinfeng and Lu, Juntao, LANGMUIR, 28, 1330-1336 (2012). (DOI: 10.1021/la204207s) (abstract)
Layer-by-Layer Assembly of Polyelectrolyte Chains and Nanoparticles on Nanoporous Substrates: Molecular Dynamics Simulations, Carrillo, Jan-Michael Y. and Dobrynin, Andrey V., LANGMUIR, 28, 1531-1538 (2012). (DOI: 10.1021/la203940w) (abstract)
Energy-based yield criterion for PMMA from large-scale molecular dynamics simulations, Jaramillo, Eugenio and Wilson, Nathaniel and Christensen, Stephen and Gosse, Jonathan and Strachan, Alejandro, PHYSICAL REVIEW B, 85, (2012). (DOI: 10.1103/PhysRevB.85.024114) (abstract)
Mechanical properties of nanocrystalline copper under thermal load, Choi, Yongsoo and Park, Youngho and Hyun, Sangil, PHYSICS LETTERS A, 376, 758-762 (2012). (DOI: 10.1016/j.physleta.2011.12.027) (abstract)
Molecular dynamics study of vapor-liquid equilibria and transport properties of sodium and lithium based on EAM potentials, Metya, Atanu K. and Hens, Abhiram and Singh, Jayant K., FLUID PHASE EQUILIBRIA, 313, 16-24 (2012). (DOI: 10.1016/j.fluid.2011.08.026) (abstract)
Theoretical study of breaking and slipping processes for HMX/graphite interface, Long, Y. and Liu, Y. G. and Nie, F. D. and Chen, J., APPLIED SURFACE SCIENCE, 258, 2384-2392 (2012). (DOI: 10.1016/j.apsusc.2011.10.052) (abstract)
Molecular dynamics simulations of ramp-compressed copper, Higginbotham, A. and Hawreliak, J. and Bringa, E. M. and Kimminau, G. and Park, N. and Reed, E. and Remington, B. A. and Wark, J. S., PHYSICAL REVIEW B, 85, (2012). (DOI: 10.1103/PhysRevB.85.024112) (abstract)
Exohedral Hydrogen Chemisorption on a Carbon Nanotube: The Clustering Effect, Andreoni, Wanda and Curioni, Alessandro and Kroes, Jaap M. H. and Pietrucci, Fabio and Groening, Oliver, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 269-275 (2012). (DOI: 10.1021/jp208501b) (abstract)
Computer Simulations of Gas Diffusion in Polystyrene-C-60 Fullerene Nanocomposites Using Trajectory Extending Kinetic Monte Carlo Method, Hanson, Ben and Pryamitsyn, Victor and Ganesan, Venkat, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 95-103 (2012). (DOI: 10.1021/jp209294t) (abstract)
Interatomic potential for uranium in a wide range of pressures and temperatures, Smirnova, D. E. and Starikov, S. V. and Stegailov, V. V., JOURNAL OF PHYSICS-CONDENSED MATTER, 24, (2012). (DOI: 10.1088/0953-8984/24/1/015702) (abstract)
Temperature-pressure-induced solid-solid < 100 > to < 110 > reorientation in FCC metallic nanowire: a molecular dynamic study, Sutrakar, Vijay Kumar and Mahapatra, D. Roy and Pillai, A. C. R., JOURNAL OF PHYSICS-CONDENSED MATTER, 24, (2012). (DOI: 10.1088/0953-8984/24/1/015401) (abstract)
Deformation and spallation of shocked Cu bicrystals with Sigma 3 coherent and symmetric incoherent twin boundaries, Han, W. Z. and An, Q. and Luo, S. N. and Germann, T. C. and Tonks, D. L. and Goddard, III, W. A., PHYSICAL REVIEW B, 85, (2012). (DOI: 10.1103/PhysRevB.85.024107) (abstract)
Computational study on entanglement length and pore size of carbon nanotube buckypaper, Li, Ying and Kroeger, Martin, APPLIED PHYSICS LETTERS, 100, (2012). (DOI: 10.1063/1.3675912) (abstract)
Understanding controls on interfacial wetting at epitaxial graphene: Experiment and theory, Zhou, Hua and Ganesh, P. and Presser, Volker and Wander, Matthew C. F. and Fenter, Paul and Kent, Paul R. C. and Jiang, De-en and Chialvo, Ariel A. and McDonough, John and Shuford, Kevin L. and Gogotsi, Yury, PHYSICAL REVIEW B, 85, 401-410 (2012). (DOI: 10.1103/PhysRevB.85.035406) (abstract)
UNCERTAINTY QUANTIFICATION IN MD SIMULATIONS. PART I: FORWARD PROPAGATION, Rizzi, F. and Najm, H. N. and Debusschere, B. J. and Sargsyan, K. and Salloum, M. and Adalsteinsson, H. and Knio, O. M., MULTISCALE MODELING \& SIMULATION, 10, 1428-1459 (2012). (DOI: 10.1137/110853169) (abstract)
High precision electronic charge density determination for L1(0)-ordered gamma-TiAl by quantitative convergent beam electron diffraction, Sang, Xiahan and Kulovits, Andreas and Wang, Guofeng and Wiezorek, Joerg, PHILOSOPHICAL MAGAZINE, 92, 4408-4424 (2012). (DOI: 10.1080/14786435.2012.709324) (abstract)
Modeling thermoelectric transport in organic materials, Wang, Dong and Shi, Wen and Chen, Jianming and Xi, Jinyang and Shuai, Zhigang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 16505-16520 (2012). (DOI: 10.1039/c2cp42710a) (abstract)
Extended graphynes: simple scaling laws for stiffness, strength and fracture, Cranford, Steven W. and Brommer, Dieter B. and Buehler, Markus J., NANOSCALE, 4, 7797-7809 (2012). (DOI: 10.1039/c2nr31644g) (abstract)
Numerical Analysis of Ultrashort Pulse Laser-Induced Thermomechanical Response of Germanium Thin Films, Gan, Yong and Chen, J. K., NANOSCALE AND MICROSCALE THERMOPHYSICAL ENGINEERING, 16, 274-287 (2012). (DOI: 10.1080/15567265.2012.735350) (abstract)
Shape, chirality and internal order of freely suspended nematic nanodroplets, Vanzo, Davide and Ricci, Matteo and Berardi, Roberto and Zannoni, Claudio, SOFT MATTER, 8, 11790-11800 (2012). (DOI: 10.1039/c2sm27114a) (abstract)
Analysis of the solvation structure of rubidium bromide under nanoconfinement, Phillips, Katherine A. and Palmer, Jeremy C. and Gubbins, Keith E., MOLECULAR SIMULATION, 38, 1209-1220 (2012). (DOI: 10.1080/08927022.2012.713484) (abstract)
Shear viscosity of linear alkanes through molecular simulations: quantitative tests for n-decane and n-hexadecane, Payal, Rajdeep Singh and Balasubramanian, S. and Rudra, Indranil and Tandon, Kunj and Mahlke, Ingo and Doyle, David and Cracknell, Roger, MOLECULAR SIMULATION, 38, 1234-1241 (2012). (DOI: 10.1080/08927022.2012.702423) (abstract)
Thirty-five years of biomolecular simulation: development of methodology, force fields and software, van Gunsteren, Wilfred F. and Dolenc, Jozica, MOLECULAR SIMULATION, 38, 1271-1281 (2012). (DOI: 10.1080/08927022.2012.701744) (abstract)
Temperature dependence of the structure and shear response of a Sigma 11 asymmetric tilt grain boundary in copper from molecular-dynamics, Fensin, S. J. and Asta, M. and Hoagland, R. G., PHILOSOPHICAL MAGAZINE, 92, 4320-4333 (2012). (DOI: 10.1080/14786435.2012.705911) (abstract)
Analytical model of dislocation nucleation on a near-surface void under tensile surface stress, Pohjonen, Aarne S. and Djurabekova, Flyura and Kuronen, Antti and Fitzgerald, Steven P. and Nordlund, Kai, PHILOSOPHICAL MAGAZINE, 92, 3994-4010 (2012). (DOI: 10.1080/14786435.2012.700415) (abstract)
Exploring the influence of organic species on pre- and post-nucleation calcium carbonate, Raiteri, Paolo and Demichelis, Raffaella and Gale, Julian D. and Kellermeier, Matthias and Gebauer, Denis and Quigley, David and Wright, Louise B. and Walsh, Tiffany R., FARADAY DISCUSSIONS, 159, 61-85 (2012). (DOI: 10.1039/c2fd20052j) (abstract)
Size-dependent melting behavior of iron nanoparticles by replica exchange molecular dynamics, Shu, Qiang and Yang, Yang and Zhai, Ying-teng and Sun, D. Y. and Xiang, H. J. and Gong, X. G., NANOSCALE, 4, 6307-6311 (2012). (DOI: 10.1039/c2nr30853c) (abstract)
Brittle ductile transition in carbon nanotube bundles, Cornwell, Charles F. and Welch, Charles R., MOLECULAR SIMULATION, 38, 1032-1037 (2012). (DOI: 10.1080/08927022.2012.685940) (abstract)
The effect of C2 substitution on melting point and liquid phase dynamics of imidazolium based-ionic liquids: insights from molecular dynamics simulations, Zhang, Yong and Maginn, Edward J., PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 12157-12164 (2012). (DOI: 10.1039/c2cp41964e) (abstract)
Precipitate strengthening in nanostructured metallic material composites, Abdolrahim, N. and Mastorakos, I. N. and Zbib, H. M., PHILOSOPHICAL MAGAZINE LETTERS, 92, 597-607 (2012). (DOI: 10.1080/09500839.2012.704153) (abstract)
Cluster-ion bombardment studies to reveal the amorphization mode in strained Si0.8Ge0.2, Martin, Michael S. and Chen, Di and Thompson, Phillip E. and Wang, Xuemei and Chu, Wei-Kan and Cagin, Tahir and Shao, Lin, PHILOSOPHICAL MAGAZINE LETTERS, 92, 625-632 (2012). (DOI: 10.1080/09500839.2012.705034) (abstract)
Signatures of the Rayleigh-Plateau Instability Revealed by Imposing Synthetic Perturbations on Nanometer-Sized Liquid Metals on Substrates, Fowlkes, Jason and Horton, Scott and Fuentes-Cabrera, Miguel and Rack, Philip D., ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 51, 8768-8772 (2012). (DOI: 10.1002/anie.201202113) (abstract)
Role of surface ligands in nanoparticle permeation through a model membrane: a coarse-grained molecular dynamics simulations study, Song, Bo and Yuan, Huajun and Jameson, Cynthia J. and Murad, Sohail, MOLECULAR PHYSICS, 110, 2181-2195 (2012). (DOI: 10.1080/00268976.2012.668964) (abstract)
Thermoelectric properties of armchair and zigzag silicene nanoribbons, Pan, L. and Liu, H. J. and Tan, X. J. and Lv, H. Y. and Shi, J. and Tang, X. F. and Zheng, G., PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 13588-13593 (2012). (DOI: 10.1039/c2cp42645e) (abstract)
Mechanistic study of droplets coalescence in Pickering emulsions, Fan, Heng and Striolo, Alberto, SOFT MATTER, 8, 9533-9538 (2012). (DOI: 10.1039/c2sm26416a) (abstract)
Effects of spherical fullerene nanoparticles on a dipalmitoyl phosphatidylcholine lipid monolayer: a coarse grain molecular dynamics approach, Chiu, Chi-cheng and Shinoda, Wataru and DeVane, Russell H. and Nielsen, Steven O., SOFT MATTER, 8, 9610-9616 (2012). (DOI: 10.1039/c2sm26357b) (abstract)
ReaxFF MOLECULAR DYNAMICS STUDY OF INITIAL MECHANISM OF JP-10 COMBUSTION, Guo, Feng and Cheng, Xinlu and Zhang, Hong, COMBUSTION SCIENCE AND TECHNOLOGY, 184, 1233-1243 (2012). (DOI: 10.1080/00102202.2012.679714) (abstract)
A novel nano-configuration for thermoelectrics: helicity induced thermal conductivity reduction in nanowires, Varshney, Vikas and Roy, Ajit K. and Dudis, Douglas S. and Lee, Jonghoon and Farmer, Barry L., NANOSCALE, 4, 5009-5016 (2012). (DOI: 10.1039/c2nr30602f) (abstract)
Generalized stacking fault energy surfaces in the molecular crystal alpha RDX, Munday, Lynn B. and Solares, Santiago D. and Chung, Peter W., PHILOSOPHICAL MAGAZINE, 92, 3036-3050 (2012). (DOI: 10.1080/14786435.2012.685191) (abstract)
Theory, modelling and simulation in origins of life studies, Coveney, Peter V. and Swadling, Jacob B. and Wattis, Jonathan A. D. and Greenwell, H. Christopher, CHEMICAL SOCIETY REVIEWS, 41, 5430-5446 (2012). (DOI: 10.1039/c2cs35018a) (abstract)
Mechanical properties of polygonal carbon nanotubes, Huang, Ling and Cao, Dapeng, NANOSCALE, 4, 5420-5424 (2012). (DOI: 10.1039/c2nr31264f) (abstract)
The interaction of a screw dislocation with point defects in bcc iron, Hayward, Erin and Deo, Chaitanya and Uberuaga, Blas P. and Tome, Carlos N., PHILOSOPHICAL MAGAZINE, 92, 2759-2778 (2012). (DOI: 10.1080/14786435.2012.674646) (abstract)
A classification scheme for the stacking of two-dimensional boronate ester-linked covalent organic frameworks, Koo, Brian T. and Dichtel, William R. and Clancy, Paulette, JOURNAL OF MATERIALS CHEMISTRY, 22, 17460-17469 (2012). (DOI: 10.1039/c2jm32009f) (abstract)
Inherent structure analysis of defect thermodynamics and melting in silicon, Nieves, Alex M. and Chuang, Claire Y. and Sinno, Talid, MOLECULAR SIMULATION, 38, 659-670 (2012). (DOI: 10.1080/08927022.2012.690874) (abstract)
Responsive polymer conformation and resulting permeability of clay-polymer nanocomposites, Kim, Sungho and Palomino, Angelica M. and Colina, Coray M., MOLECULAR SIMULATION, 38, 723-734 (2012). (DOI: 10.1080/08927022.2012.678346) (abstract)
Evolution of graphene nanoribbons under low-voltage electron irradiation, Zhu, Wenpeng and Wang, Hongtao and Yang, Wei, NANOSCALE, 4, 4555-4561 (2012). (DOI: 10.1039/c2nr30648d) (abstract)
Selective hydrogen purification through graphdiyne under ambient temperature and pressure, Cranford, Steven W. and Buehler, Markus J., NANOSCALE, 4, 4587-4593 (2012). (DOI: 10.1039/c2nr30921a) (abstract)
A chemical route to control molecular mobility on graphene, Jafary-Zadeh, Mehdi and Reddy, Chilla Damodara and Zhang, Yong-Wei, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 10533-10539 (2012). (DOI: 10.1039/c2cp41334e) (abstract)
Viscoelasticity of carbon nanotube buckypaper: zipping-unzipping mechanism and entanglement effects, Li, Ying and Kroeger, Martin, SOFT MATTER, 8, 3822-3830 (2012). (DOI: 10.1039/c2sm25561h) (abstract)
On the three-term kinetic friction law in nanotribological systems, Vernes, Andras and Eder, Stefan and Vorlaufer, Georg and Betz, Gerhard, FARADAY DISCUSSIONS, 156, 173-196 (2012). (DOI: 10.1039/c2fd00120a) (abstract)
Self-assembly of nanorods on soft elastic shells, Wen, Xiaohui and Zhang, Dong and Chai, Aihua and He, Linli and Ran, Shiyong and Zhang, Linxi, SOFT MATTER, 8, 6706-6712 (2012). (DOI: 10.1039/c2sm25477h) (abstract)
Coarse-Grained Simulations of the Effects of Chain Length, Solvent Quality, and Chemical Defects on the Solution-Phase Morphology of MEH-PPV Conjugated Polymers, Chiu, Ming and Kee, Tak W. and Huang, David M., AUSTRALIAN JOURNAL OF CHEMISTRY, 65, 463-471 (2012). (DOI: 10.1071/CH12029) (abstract)
Saddles, twists, and curls: shape transitions in freestanding nanoribbons, Wang, Hailong and Upmanyu, Moneesh, NANOSCALE, 4, 3620-3624 (2012). (DOI: 10.1039/c2nr00011c) (abstract)
Surface-structure-regulated penetration of nanoparticles across a cell membrane, Li, Yinfeng and Li, Xuejin and Li, Zhonghua and Gao, Huajian, NANOSCALE, 4, 3768-3775 (2012). (DOI: 10.1039/c2nr30379e) (abstract)
Stacking faults and partial dislocations in graphene, Ariza, M. P. and Serrano, R. and Mendez, J. P. and Ortiz, M., PHILOSOPHICAL MAGAZINE, 92, 2004-2021 (2012). (DOI: 10.1080/14786435.2012.657254) (abstract)
Molecular dynamics study of the milling-induced allotropic transformation in cobalt, Hara, Kosuke O. and Yamasue, Eiji and Okumura, Hideyuki and Ishihara, Keiichi N., PHILOSOPHICAL MAGAZINE, 92, 2117-2129 (2012). (DOI: 10.1080/14786435.2012.669058) (abstract)
The fundamental role of flexibility on the strength of molecular binding, Forrey, Christopher and Douglas, Jack F. and Gilson, Michael K., SOFT MATTER, 8, 6385-6392 (2012). (DOI: 10.1039/c2sm25160d) (abstract)
Lubricant evolution and depletion under laser heating: a molecular dynamics study, Li, Yong and Wong, Chee How and Li, Bei and Yu, Shengkai and Hua, Wei and Zhou, Weidong, SOFT MATTER, 8, 5649-5657 (2012). (DOI: 10.1039/c2sm07326a) (abstract)
Self-assembly of artificial microtubules, Cheng, Shengfeng and Aggarwal, Ankush and Stevens, Mark J., SOFT MATTER, 8, 5666-5678 (2012). (DOI: 10.1039/c2sm25068c) (abstract)
Multi-timescale investigation of radiation damage near TiO2 rutile grain boundaries, Bai, Xian-Ming and Uberuaga, Blas P., PHILOSOPHICAL MAGAZINE, 92, 1469-1498 (2012). (DOI: 10.1080/14786435.2011.648229) (abstract)
Surface effect on the screw dislocation mobility over the Peierls barrier, Cheng, Xi and Shen, Yao and Zhang, Lei and Liu, Xiaohui, PHILOSOPHICAL MAGAZINE LETTERS, 92, 270-277 (2012). (DOI: 10.1080/09500839.2012.669053) (abstract)
A molecular dynamics investigation of the mechanical properties of graphene nanochains, Zheng, Yongping and Xu, Lanqing and Fan, Zheyong and Wei, Ning and Huang, Zhigao, JOURNAL OF MATERIALS CHEMISTRY, 22, 9798-9805 (2012). (DOI: 10.1039/c2jm16626g) (abstract)
Multiple hydrogen trapping at monovacancies, Hayward, Erin and Beeler, Benjamin and Deo, Chaitanya, PHILOSOPHICAL MAGAZINE LETTERS, 92, 217-225 (2012). (DOI: 10.1080/09500839.2012.657702) (abstract)
Effect of vacancies on incipient plasticity during contact loading, Salehinia, I. and Perez, V. and Bahr, D. F., PHILOSOPHICAL MAGAZINE, 92, 550-570 (2012). (DOI: 10.1080/14786435.2011.628635) (abstract)
A method to calculate the thermal conductivity of HMX under high pressure, Long, Y. and Liu, Y. G. and Nie, F. D. and Chen, J., PHILOSOPHICAL MAGAZINE, 92, 1023-1045 (2012). (DOI: 10.1080/14786435.2011.637981) (abstract)
Ion exclusion and electrokinetic effects resulting from electro-osmotic flow of salt solutions in charged silica nanopores, Haria, Neil R. and Lorenz, Christian D., PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 5935-5944 (2012). (DOI: 10.1039/c2cp00013j) (abstract)
MEAN FORCE SIMULATION OF THE ADSORPTION OF AQUEOUS DILUTE SOLUTIONS, Leroch, Sabine and Wendland, Martin and Fischer, Johann, SOFT MATERIALS, 10, 153-178 (2012). (DOI: 10.1080/1539445X.2011.599707) (abstract)
A simulation study of the self-assembly of coarse-grained skin lipids, Hadley, K. R. and McCabe, C., SOFT MATTER, 8, 4802-4814 (2012). (DOI: 10.1039/c2sm07204a) (abstract)
Melting of polymer nanocrystals: a comparison between experiments and simulation, Metatla, Noureddine and Palato, Samuel and Commarieu, Basile and Claverie, Jerome P. and Soldera, Armand, SOFT MATTER, 8, 347-352 (2012). (DOI: 10.1039/c1sm06446k) (abstract)
SADDLE NODE SCALING ON APPROACH TO DISLOCATION NUCLEATION, Hasan, A. and Maloney, C. E., INTERNATIONAL JOURNAL FOR MULTISCALE COMPUTATIONAL ENGINEERING, 10, 101-108 (2012). (DOI: ) (abstract)
REACTIVE MOLECULAR DYNAMICS: NUMERICAL METHODS AND ALGORITHMIC TECHNIQUES, Aktulga, Hasan Metin and Pandit, Sagar A. and van Duin, Adri C. T. and Grama, Ananth Y., SIAM JOURNAL ON SCIENTIFIC COMPUTING, 34, C1-C23 (2012). (DOI: 10.1137/100808599) (abstract)
Force-Field Derivation and Atomistic Simulation of HMX/Graphite Interface and Polycrystal Systems, Long Yao and Liu Yong-Gang and Nie Fu-De and Chen Jun, COMMUNICATIONS IN THEORETICAL PHYSICS, 57, 102-114 (2012). (DOI: 10.1088/0253-6102/57/1/16) (abstract)
Elongation behavior and local amorphization of metallic nanowire with glassy shell and crystalline core, Zhang, K. and Si, P. C. and Li, H. and Li, Y. F. and Yu, H. Q. and Jiang, Y. Y., EPL, 97, (2012). (DOI: 10.1209/0295-5075/97/26005) (abstract)
Effects of thermodynamic ensembles and mineral surfaces on interfacial water structure, Zeitler, Todd R. and Greathouse, Jeffery A. and Cygan, Randall T., PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 1728-1734 (2012). (DOI: 10.1039/c2cp22593j) (abstract)
Silicon nanowire reinforced by single-walled carbon nanotube and its applications to anti-pulverization electrode in lithium ion battery, Zang, Jin-Liang and Zhao, Ya-Pu, COMPOSITES PART B-ENGINEERING, 43, 76-82 (2012). (DOI: 10.1016/j.compositesb.2011.04.034) (abstract)
Interactions between Janus particles and membranes, Ding, Hong-ming and Ma, Yu-qiang, NANOSCALE, 4, 1116-1122 (2012). (DOI: 10.1039/c1nr11425e) (abstract)
Crystal growth velocity in deeply undercooled Ni-Si alloys, Lu, Y. J., PHILOSOPHICAL MAGAZINE LETTERS, 92, 56-66 (2012). (DOI: 10.1080/09500839.2011.630687) (abstract)
ms2: A Molecular Simulation Tool for Thermodynamic Properties, Deublein, Stephan and Eckl, Bernhard and Stoll, Juergen and Lishchuk, Sergey V. and Guevara-Carrion, Gabriela and Glass, Colin W. and Merker, Thorsten and Bernreuther, Martin and Hasse, Hans and Vrabec, Jadran, CHEMIE INGENIEUR TECHNIK, 84, 114-120 (2012). (DOI: 10.1002/cite.201100079) (abstract)
MOLECULAR DYNAMICS SIMULATIONS OF LEAD AND LITHIUM IN LIQUID PHASE, Fraile, A. and Cuesta-Lopez, S. and Perlado, J. M., FUSION SCIENCE AND TECHNOLOGY, 61, 77-82 (2012). (DOI: ) (abstract)
PROGRESS IN ADVANCED MATERIALS UNDER EXTREME CONDITIONS FOR NUCLEAR FUSION TECHNOLOGY, Cuesta-Lopez, Santiago and Perlado, J. M., FUSION SCIENCE AND TECHNOLOGY, 61, 385-390 (2012). (DOI: ) (abstract)
Knitted graphene-nanoribbon sheet: a mechanically robust structure, Wei, Ning and Fan, Zheyong and Xu, Lan-Qing and Zheng, Yong-Ping and Wang, Hui-Qiong and Zheng, Jin-Cheng, NANOSCALE, 4, 785-791 (2012). (DOI: 10.1039/c1nr11200g) (abstract)
A computational and experimental investigation of the mechanical properties of single ZnTe nanowires, Davami, Keivan and Mortazavi, Bohayra and Ghassemi, Hessam M. and Yassar, Reza S. and Lee, Jeong-Soo and Remond, Yves and Meyyappan, M., NANOSCALE, 4, 897-903 (2012). (DOI: 10.1039/c2nr11593j) (abstract)
Mechanically driven grain boundary relaxation: a mechanism for cyclic hardening in nanocrystalline Ni, Rupert, Timothy J. and Schuh, Christopher A., PHILOSOPHICAL MAGAZINE LETTERS, 92, 20-28 (2012). (DOI: 10.1080/09500839.2011.619507) (abstract)
Do monovalent mobile ions affect DNA's flexibility at high salt content?, Savelyev, Alexey, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 2250-2254 (2012). (DOI: 10.1039/c2cp23499h) (abstract)
Dynamics of virial stress in gold lattice after crack initiation, Kumar, N. and Pochiraju, K., PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART C-JOURNAL OF MECHANICAL ENGINEERING SCIENCE, 226, 359-366 (2012). (DOI: 10.1177/0954406211429897) (abstract)
Ordered regular pentagons for semiflexible polymers on soft elastic shells, Zhang, Dong and Chai, Aihua and Wen, Xiaohui and He, Linli and Zhang, Linxi and Liang, Haojun, SOFT MATTER, 8, 2152-2158 (2012). (DOI: 10.1039/c1sm06653f) (abstract)
Tunable nanomechanics of protein disulfide bonds in redox microenvironments, Keten, Sinan and Chou, Chia-Ching and van Duin, Adri C. T. and Buehler, Markus J., JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS, 5, 32-40 (2012). (DOI: 10.1016/j.jmbbm.2011.08.017) (abstract)
Water diffusion inside carbon nanotubes: mutual effects of surface and confinement, Zheng, Yong-gang and Ye, Hong-fei and Zhang, Zhong-qiang and Zhang, Hong-wu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 964-971 (2012). (DOI: 10.1039/c1cp22622c) (abstract)
Molecular dynamics study on the nano-void growth and coalescence at grain boundary, Lin EnQiang and Niu LiSha and Shi HuiJi and Duan Zheng, SCIENCE CHINA-PHYSICS MECHANICS \& ASTRONOMY, 55, 86-93 (2012). (DOI: 10.1007/s11433-011-4527-2) (abstract)
Molecular dynamics simulation of nano-scale interfacial friction characteristic for different tribopair systems, Lin, En-Qiang and Niu, Li-Sha and Shi, Hui-Ji and Duan, Zheng, APPLIED SURFACE SCIENCE, 258, 2022-2028 (2012). (DOI: 10.1016/j.apsusc.2011.04.117) (abstract)
Harmonics generation in ultra-thin nanofilms irradiated by intense nonrelativistic laser pulses, Korneev, Ph, LASER PHYSICS, 22, 184-194 (2012). (DOI: 10.1134/S1054660X11230095) (abstract)
Molecular dynamics studies in nanoscale liquid structures: geometry and thermal effects on nanojet development, Gopan, Nandu and Sathian, Sarith P., MOLECULAR SIMULATION, 38, 179-188 (2012). (DOI: 10.1080/08927022.2011.613382) (abstract)
Atomic collision cascades on void evolution in vanadium, Xu, S. Z. and Hao, Z. M. and Su, Y. Q. and Hu, W. J. and Yu, Y. and Wan, Q., RADIATION EFFECTS AND DEFECTS IN SOLIDS, 167, 12-25 (2012). (DOI: 10.1080/10420150.2011.613393) (abstract)
Scattering amplitudes and static atomic correction factors for the composition-sensitive 002 reflection in sphalerite ternary III-V and II-VI semiconductors, Schowalter, M. and Mueller, K. and Rosenauer, A., ACTA CRYSTALLOGRAPHICA SECTION A, 68, 68-76 (2012). (DOI: 10.1107/S0108767311037779) (abstract)
Interaction of Edge Dislocation With Stacking Fault Tetrahedron in Cu, Jin, Jianfeng and Huang, Hanchen, JOURNAL OF ENGINEERING MATERIALS AND TECHNOLOGY-TRANSACTIONS OF THE ASME, 134, (2012). (DOI: 10.1115/1.4005266) (abstract)
Graphene-nanotube 3D networks: intriguing thermal and mechanical properties, Xu, Lanqing and Wei, Ning and Zheng, Yongping and Fan, Zheyong and Wang, Hui-Qiong and Zheng, Jin-Cheng, JOURNAL OF MATERIALS CHEMISTRY, 22, 1435-1444 (2012). (DOI: 10.1039/c1jm13799a) (abstract)
Developing a second nearest-neighbor modified embedded atom method interatomic potential for lithium, Cui, Zhiwei and Gao, Feng and Cui, Zhihua and Qu, Jianmin, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 20, (2012). (DOI: 10.1088/0965-0393/20/1/015014) (abstract)
A reactive force field for lithium-aluminum silicates with applications to eucryptite phases, Narayanan, Badri and van Duin, Adri C. T. and Kappes, Branden B. and Reimanis, Ivar E. and Ciobanu, Cristian V., MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 20, (2012). (DOI: 10.1088/0965-0393/20/1/015002) (abstract)
Effect of material damage on the spallation threshold of single crystal copper: a molecular dynamics study, Rawat, S. and Warrier, M. and Chaturvedi, S. and Chavan, V. M., MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 20, (2012). (DOI: 10.1088/0965-0393/20/1/015012) (abstract)
Orbital-free density functional theory simulations of dislocations in magnesium, Shin, Ilgyou and Carter, Emily A., MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 20, (2012). (DOI: 10.1088/0965-0393/20/1/015006) (abstract)
Ab initio calculations of the melting temperatures of refractory bcc metals, Wang, L. G. and van de Walle, A., PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 1529-1534 (2012). (DOI: 10.1039/c1cp23036k) (abstract)
Glassy dynamics of crystallite formation: The role of covalent bonds, Hoy, Robert S. and O'Hern, Corey S., SOFT MATTER, 8, 1215-1225 (2012). (DOI: 10.1039/c1sm05741c) (abstract)
Molecular theory of solvation for supramolecules and soft matter structures: application to ligand binding, ion channels, and oligomeric polyelectrolyte gelators, Kovalenko, Andriy and Kobryn, Alexander E. and Gusarov, Sergey and Lyubimova, Olga and Liu, Xiangjun and Blinov, Nikolay and Yoshida, Masaru, SOFT MATTER, 8, 1508-1520 (2012). (DOI: 10.1039/c1sm06542d) (abstract)
Atomistic simulation study of < 1 1 0 > dislocations in strontium titanate, Hirel, P. and Mrovec, M. and Elsaesser, C., ACTA MATERIALIA, 60, 329-338 (2012). (DOI: 10.1016/j.actamat.2011.09.049) (abstract)
Simulations of the structure and dynamics of nanoparticle-based ionic liquids, Hong, Bingbing and Chremos, Alexandros and Panagiotopoulos, Athanassios Z., FARADAY DISCUSSIONS, 154, 29-40 (2012). (DOI: 10.1039/c1fd00076d) (abstract)
Helium bubble precipitation at dislocation networks, Hetherly, J. and Martinez, E. and Di, Z. F. and Nastasi, M. and Caro, A., SCRIPTA MATERIALIA, 66, 17-20 (2012). (DOI: 10.1016/j.scriptamat.2011.09.027) (abstract)
A small-angle X-ray scattering study and molecular dynamics simulation of microvoid evolution during the tensile deformation of carbon fibers, Zhu, Caizhen and Liu, Xiaofang and Yu, Xiaolan and Zhao, Ning and Liu, Jianhong and Xu, Jian, CARBON, 50, 235-243 (2012). (DOI: 10.1016/j.carbon.2011.08.040) (abstract)
Molecular dynamics simulation of crack tip processes in ceria and gadolinia doped ceria, Sun, Yi and Chen, Yunjun and Liu, Yizhi and Kang, Gaoying, COMPUTATIONAL MATERIALS SCIENCE, 51, 181-193 (2012). (DOI: 10.1016/j.commatsci.2011.07.022) (abstract)
Molecular dynamics simulation model for the quantitative assessment of tool wear during single point diamond turning of cubic silicon carbide, Goel, Saurav and Luo, Xichun and Reuben, Robert L., COMPUTATIONAL MATERIALS SCIENCE, 51, 402-408 (2012). (DOI: 10.1016/j.commatsci.2011.07.052) (abstract)
High-Resolution Simulation of Turbulent Collision of Cloud Droplets, Rosa, Bogdan and Parishani, Hossein and Ayala, Orlando and Wang, Lian-Ping and Grabowski, Wojciech W., , 7204, 401-410 (2012). (DOI: ) (abstract)
Solder Joint Grain Boundary Structure and Diffusivity via Molecular Dynamics Simulations, Basaran, Cemal and Sellers, Michael S. and Schultz, Andrew J. and Kofke, David A. and Lee, Yongchang, MULTISCALE MODELING \& SIMULATION, 10, 514-517 (2012). (DOI: 10.1137/110853169) (abstract)
Calculation of inter-plane thermal resistance of few-layer graphene from equilibrium molecular dynamics simulations, Ni, Y. and Chalopin, Y. and Volz, S., , 395, (2012). (DOI: 10.1088/1742-6596/395/1/012106) (abstract)
Thermal conductivity and Kapitza resistance of diameter modulated SiC nanowires, a molecular dynamics study, Termentzidis, K. and Barreteau, T. and Ni, Y. and Huedro, H. and Delaye, A-L and Zianni, X. and Chalopin, Y. and Chantrenne, P. and Volz, S., PHILOSOPHICAL MAGAZINE, 395, 4408-4424 (2012). (DOI: 10.1088/1742-6596/395/1/012107) (abstract)
Helicity Induced Thermal Conductivity Reduction in Superlattice Nanowires, Varshney, Vikas and Roy, Ajit K. and Lee, Jonghoon and Dudis, Douglas S. and Farmer, Barry L., , 1506, 28-34 (2012). (DOI: 10.1063/1.4772520) (abstract)
A Directional Rotational Relaxation Model for Nitrogen Using Molecular Dynamics Simulation, Valentini, Paolo and Zhang, Chongling and Schwartzentruber, Thomas E., , 1501, 519-526 (2012). (DOI: 10.1063/1.4769583) (abstract)
Molecular Dynamics Simulation of Deposition and Growth of Cu Thin Film on Si Substrate, Zhang, Jun and Liu, Chong and Shu, Yonghua and Fan, Jing, , 1501, 919-925 (2012). (DOI: 10.1063/1.4769640) (abstract)
Effect of chain length on nanoscratching of polystyrene A molecular dynamics study, Zhang, Junjie and Du, Kai and Xu, Fangda and Sun, Tao and Tang, Yongjian, , 8418, (2012). (DOI: 10.1117/12.971202) (abstract)
Mechanical properties of hydrogen functionalized graphyne-a molecular dynamics investigation, Yang, Yulin and Fan, Zheyong and Wei, Ning and Zheng, Yongping, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 472-475, 1813-1817 (2012). (DOI: 10.4028/www.scientific.net/AMR.472-475.1813) (abstract)
Comparison studies of large-scale conventional molecular dynamics simulation on parallel machines, Wang, Yun-Che and Wu, Chun-Yi and Chung, I-Hsin, , , 959-963 (2012). (DOI: 10.1109/HPCC.2012.139) (abstract)
Grinding Surface Creation Simulation using Finite Element Method and Molecular Dynamics, Chen, Xun and Oepoez, Tahsin Tecelli and Oluwajobi, Akinjide, , 500, 314-319 (2012). (DOI: 10.4028/www.scientific.net/AMR.500.314) (abstract)
Molecular dynamics simulation of the ablation process in ultrashort pulsed laser machining of polycrystalline diamond, Li, Zengqiang and Wang, Jun and Wu, Qi, NANOSCALE, 500, 351-356 (2012). (DOI: 10.4028/www.scientific.net/AMR.500.351) (abstract)
Calculation of melting curve of aluminum under pressure through molecular dynamics simulations, Li, Jinxi and Han, Zhiqiang, PHILOSOPHICAL MAGAZINE, 421, 151-155 (2012). (DOI: 10.4028/www.scientific.net/AMR.421.151) (abstract)
Atomistic and Kinetic Simulations of Radiation Damage in Molybdenum, Insepov, Zeke and Rest, Jeffrey and Yacout, Abdellatif M. and Ye, Bei and Yun, Di and Kuksin, Alexey Y. and Norman, Genri E. and Stegailov, Vladimir V. and Yanilkin, Alexey V., , 1444, 15-21 (2012). (DOI: 10.1557/opl.2012.1478) (abstract)
Multiscale Modeling of Irradiation Induced Hardening in Iron Alloys, Mastorakos, Ioannis N. and Zbib, Hussein M. and Li, Dongsheng and Khaleel, Mohamed A. and Sun, Xin, FARADAY DISCUSSIONS, 1444, 43-48 (2012). (DOI: 10.1557/opl.2012.1424) (abstract)
Pressure free sintering of silver nanoparticles to silver substrate using weakly binding ligands, Durairaj, Rajkumar and Ashayer, Roya and Kotadia, Hiren R. and Haria, Neil and Lorenz, Chris and Mokhtari, Omid and Mannan, Samjid H., , , (2012). (DOI: ) (abstract)
A MECHANICAL ROUTE TO CARBON NANOSCROLLS, Jayasena, B. and Subbiah, S. and Reddy, C. D., , , (2012). (DOI: ) (abstract)
Influence of Pre-exsiting Surface Defects on the Vibrational Properties of Ag Nanowires, Zhan, Haifei and Gu, Yuantong and Yarlagadda, Prasad K. D. V. and Yan, Cheng, , , (2012). (DOI: ) (abstract)
A Fast Parallel Implementation of Molecular Dynamics with the Morse Potential on a Heterogeneous Petascale Supercomputer, Wu, Qiang and Yang, Canqun and Wang, Feng and Xue, Jingling, , , 140-149 (2012). (DOI: 10.1109/IPDPSW.2012.13) (abstract)
Multiband Tight-Binding Model for Strained and Bilayer Graphene from DFT Calculations, Boykin, T. B. and Luisier, M. and Kharche, N. and Jaing, X. and Nayak, S. K. and Martini, A. and Klimeck, G., MOLECULAR SIMULATION, 38, 1032-1037 (2012). (DOI: 10.1080/08927022.2012.685940) (abstract)
Study of the reactive dynamics of nanometric metallic multilayers using molecular dynamics: the Al-Ni system, Linde, A. and Politano, O. and Baras, F., , 323-325, 89-94 (2012). (DOI: 10.4028/www.scientific.net/DDF.323-325.89) (abstract)
Atomistic simulation of clustering and annihilation of point defects in Molybdenum, Yanilkin, Alexey and Insepov, Zeke and Norman, Genri and Rest, Jeff and Stegailov, Vladimir, , 323-325, 95-100 (2012). (DOI: 10.4028/www.scientific.net/DDF.323-325.95) (abstract)
An Evaluation of Molecular Dynamics Performance on the Hybrid Cray XK6 Supercomputer, Brown, W. Michael and Nguyen, Trung D. and Fuentes-Cabrera, Miguel and Fowlkes, Jason D. and Rack, Philip D. and Berger, Mark and Bland, Arthur S., , 9, 186-195 (2012). (DOI: 10.1016/j.procs.2012.04.020) (abstract)
Excitation of characteristic modes of a crystal during solid fracture at high tensile pressure, Rawat, S. and Warrier, M. and Raju, D. and Chaturvedi, S. and Chavan, V. M., , 377, (2012). (DOI: 10.1088/1742-6596/377/1/012107) (abstract)
Fracture during high-velocity impact of copper plates: a molecular dynamics study, Rawat, S. and Warrier, M. and Chaturvedi, S. and Chavan, V. M., , 377, (2012). (DOI: 10.1088/1742-6596/377/1/012104) (abstract)
Interatomic potential parameters for molecular dynamics simulations of RDX using a reactive force field: A validation study, Warrier, M. and Pahari, P. and Chaturvedi, S., COMBUSTION SCIENCE AND TECHNOLOGY, 377, 1233-1243 (2012). (DOI: 10.1088/1742-6596/377/1/012100) (abstract)
Reduction in Spall Threshold due to Non-Contact Impact: A Molecular Dynamics Study, Rawat, S. and Warrier, M. and Chaturvedi, S. and Chavan, V. M., , 1447, 123-124 (2012). (DOI: 10.1063/1.4709912) (abstract)
Phase Transitions of a Single Polyelectrolyte Chain in a Poor Solvent with Multivalent Counterions, Varghese, Anoop and Vemparala, Satyavani and Rajesh, R., PHILOSOPHICAL MAGAZINE, 1447, 129-130 (2012). (DOI: 10.1063/1.4709915) (abstract)
Optimization of the Kinetic Activation-Relaxation Technique, an off-lattice and self-learning kinetic Monte-Carlo method, Joly, Jean-Francois and Beland, Laurent Karim and Brommer, Peter and El-Mellouhi, Fedwa and Mousseau, Normand, NANOSCALE, 341, 5420-5424 (2012). (DOI: 10.1088/1742-6596/341/1/012007) (abstract)
Designer materials for a secure future, Daphalapurkar, Nitin P. and Ramesh, K. T., , 8373, (2012). (DOI: 10.1117/12.919780) (abstract)
Carbon Dioxide Transport in Carbon Nanopores, Mantzalis, Dimitrios and Asproulis, Nikolaos and Drikakis, Dimitris, , 362, (2012). (DOI: 10.1088/1742-6596/362/1/012018) (abstract)
Characterization of CO2 Flow Through Charged Carbon Nanotubes, Mantzalis, Dimitrios and Asproulis, Nikolaos and Drikakis, Dimitris, MOLECULAR SIMULATION, 362, 659-670 (2012). (DOI: 10.1088/1742-6596/362/1/012019) (abstract)
Buckling Behaviors of Imperfect Single-walled Carbon Nanotubes: A Molecular Dynamic Simulation, Li, Yong and Guo, Zaoyang and Peng, Bei, , 110-116, 3831-3837 (2012). (DOI: 10.4028/www.scientific.net/AMM.110-116.3831) (abstract)
A Study on Nano-Cutting of Monocrystalline Silicon by Molecular Dynamics Simulation, Zhu, Zhiwei and Liu, Meichen and Zhou, Xiaoqin, PHILOSOPHICAL MAGAZINE LETTERS, 110-116, 5405-5412 (2012). (DOI: 10.4028/www.scientific.net/AMM.110-116.5405) (abstract)
SIMULATIONS OF SHEAR MIXING OF BIDISPERSE COHESIVE PARTICLES WITH A LARGE SIZE RANGE, Aarons, Lee R., , 1426, (2012). (DOI: 10.1063/1.3686567) (abstract)
SHOCK LOADING AND RELEASE OF A SMALL ANGLE TILT GRAIN BOUNDARY IN CU, Brandl, Christian and Germann, Timothy C., , 1426, (2012). (DOI: 10.1063/1.3686519) (abstract)
SHOCK COMPRESSION OF HYDROCARBON POLYMER FOAM USING MOLECULAR DYNAMICS, Lane, J. Matthew D. and Grest, Gary S. and Thompson, Aidan P. and Cochrane, Kyle R. and Desjarlais, Michael P. and Mattsson, Thomas R., , 1426, (2012). (DOI: 10.1063/1.3686551) (abstract)
SHOCK INDUCED PHASE TRANSITION IN DIAMOND, Lin, You and Perriot, Romain and Zhakhovsky, Vasily V. and Gu, Xiang and White, Carter T. and Oleynik, Ivan I., , 1426, (2012). (DOI: 10.1063/1.3686488) (abstract)
EFFECT OF VACANCY DEFECTS ON THE TERAHERTZ SPECTRUM OF CRYSTALLINE PENTAERYTHRITOL TETRANITRATE, Pereverzev, A. and Sewell, T. D., , 1426, (2012). (DOI: 10.1063/1.3686492) (abstract)
SHOCK COMPRESSION OF DIAMOND: MOLECULAR DYNAMICS SIMULATIONS USING DIFFERENT INTERATOMIC POTENTIALS, Perriot, Romain and Lin, You and Zhakhovsky, Vasily V. and Pineau, Nicolas and Los, Jan H. and Maillet, Jean-Bernard and Soulard, Laurent and White, Carter T. and Oleynik, Ivan I., , 1426, (2012). (DOI: 10.1063/1.3686489) (abstract)
ATOMISTIC SIMULATION OF LASER ABLATION OF GOLD: THE EFFECT OF ELECTRONIC PRESSURE, Stegailov, Vladimir V. and Starikov, Sergey V. and Norman, Genri E., , 1426, (2012). (DOI: 10.1063/1.3686424) (abstract)
GROWTH AND COLLAPSE OF NANOVOIDS IN TANTALUM MONOCRYSTALS LOADED AT HIGH STRAIN RATE, Tang, Y. and Bringa, E. M. and Remington, B. A. and Meyers, M. A., , 1426, (2012). (DOI: 10.1063/1.3686508) (abstract)
MOLECULAR DYNAMICS SIMULATION OF DYNAMIC RESPONSE OF BERYLLIUM, Thompson, Aidan P. and Lane, J. Matthew D. and Desjarlais, Michael P., , 1426, (2012). (DOI: 10.1063/1.3686522) (abstract)
Study on the Nanoconfinement-induced Breaking of Helical Symmetry in Metal Nanowires, Wei, Yan and Jiang, Lin and Yang, Guikao and Wang, Ting and Zhang, Yan, , 418-420, 313-316 (2012). (DOI: 10.4028/www.scientific.net/AMR.418-420.313) (abstract)
Multi-Pass Nanometric Machining Simulation using the Molecular Dynamics (MD), Oluwajobi, Akinjide and Chen, Xun, PHILOSOPHICAL MAGAZINE, 496, 241-246 (2012). (DOI: 10.4028/www.scientific.net/KEM.496.241) (abstract)
A study of the effect of prerelaxation on the nanoindentation process of crystalline copper, M. MAŹDZIARZ, T. D. YOUNG, G. JURCZAK, Arch Mech, 63, 5-6, 533-548, (2011) (abstract)
Capillary filling with giant liquid/solid slip: Dynamics of water uptake by carbon nanotubes, L. Joly, THE JOURNAL OF CHEMICAL PHYSICS, 135, 214705 (2011) (abstract)
Systems Involving Hydrogenated and Fluorinated Chains: Volumetric Properties of Perfluoroalkanes and Perfluoroalkylalkane Surfactants, Morgado, Pedro and Ben Lewis, J. and Laginhas, Carlos M. C. and Martins, Luis F. G. and McCabe, Clare and Blas, Felipe J. and Filipe, Eduardo J. M., JOURNAL OF PHYSICAL CHEMISTRY B, 115, 15013-15023 (2011). (DOI: 10.1021/jp207567y) (abstract)
SPUTTERING FROM A POROUS MATERIAL BY PENETRATING IONS, Rodriguez-Nieva, J. F. and Bringa, E. M. and Cassidy, T. A. and Johnson, R. E. and Caro, A. and Fama, M. and Loeffler, M. J. and Baragiola, R. A. and Farkas, D., ASTROPHYSICAL JOURNAL LETTERS, 743, (2011). (DOI: 10.1088/2041-8205/743/1/L5) (abstract)
Melting of the Precipitated Ice IV in LiCl Aqueous Solution and Polyamorphism of Water, Mishima, Osamu, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 14064-14076 (2011). (DOI: 10.1021/jp203669p) (abstract)
Melting and Crystallization of Ice in Partially Filled Nanopores, Gonzalez Solveyra, Estefania and de la Llave, Ezequiel and Scherlis, Damian A. and Molinero, Valeria, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 14196-14204 (2011). (DOI: 10.1021/jp205008w) (abstract)
Factors Contributing to the Glass-Forming Ability of a Simulated Molecular Liquid, Pedersen, Ulf R. and Harrowell, Peter, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 14205-14209 (2011). (DOI: 10.1021/jp205013w) (abstract)
Is There a Liquid-Liquid Transition in Confined Water?, Xu, Limei and Molinero, Valeria, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 14210-14216 (2011). (DOI: 10.1021/jp205045k) (abstract)
Diffusion of Ag along Sigma 3 grain boundaries in 3C-SiC, Khalil, Sarah and Swaminathan, Narasimhan and Shrader, David and Heim, Andrew J. and Morgan, Dane D. and Szlufarska, Izabela, PHYSICAL REVIEW B, 84, (2011). (DOI: 10.1103/PhysRevB.84.214104) (abstract)
Atomic-Level Protein Structure Refinement Using Fragment-Guided Molecular Dynamics Conformation Sampling, Zhang, Jian and Liang, Yu and Zhang, Yang, STRUCTURE, 19, 1784-1795 (2011). (DOI: 10.1016/j.str.2011.09.022) (abstract)
Diffusive-to-ballistic transition in grain boundary motion studied by atomistic simulations, Deng, Chuang and Schuh, Christopher A., PHYSICAL REVIEW B, 84, (2011). (DOI: 10.1103/PhysRevB.84.214102) (abstract)
Enhanced carbon dioxide adsorption through carbon nanoscrolls, Mantzalis, Dimitrios and Asproulis, Nikolaos and Drikakis, Dimitris, PHYSICAL REVIEW E, 84, (2011). (DOI: 10.1103/PhysRevE.84.066304) (abstract)
Friction between Brush Layers of Charged and Neutral Bottle-Brush Macromolecules. Molecular Dynamics Simulations, Carrillo, Jan-Michael Y. and Russano, Daniel and Dobrynin, Andrey V., LANGMUIR, 27, 14599-14608 (2011). (DOI: 10.1021/la203525r) (abstract)
Thermal-gradient-induced interaction energy ramp and actuation of relative axial motion in short-sleeved double-walled carbon nanotubes, Shenai, Prathamesh M. and Xu, Zhiping and Zhao, Yang, NANOTECHNOLOGY, 22, (2011). (DOI: 10.1088/0957-4484/22/48/485702) (abstract)
Unexpected slip mechanism induced by the reduced dimensions in silicon nanostructures: Atomistic study, Guenole, Julien and Brochard, Sandrine and Godet, Julien, ACTA MATERIALIA, 59, 7464-7472 (2011). (DOI: 10.1016/j.actamat.2011.08.039) (abstract)
Coarsening by network restructuring in model nanoporous gold, Kolluri, Kedarnath and Demkowicz, Michael J., ACTA MATERIALIA, 59, 7645-7653 (2011). (DOI: 10.1016/j.actamat.2011.08.037) (abstract)
Structure, shear resistance and interaction with point defects of interfaces in Cu-Nb nanocomposites synthesized by severe plastic deformation, Demkowicz, M. J. and Thilly, L., ACTA MATERIALIA, 59, 7744-7756 (2011). (DOI: 10.1016/j.actamat.2011.09.004) (abstract)
Modeling frequency- and temperature-invariant dissipative behaviors of randomly entangled carbon nanotube networks under cyclic loading, Yang, Xiaodong and He, Pengfei and Gao, Huajian, NANO RESEARCH, 4, 1191-1198 (2011). (DOI: 10.1007/s12274-011-0169-y) (abstract)
A contact model for the yielding of caked granular materials, Brendel, L. and Toeroek, J. and Kirsch, R. and Broeckel, U., GRANULAR MATTER, 13, 777-786 (2011). (DOI: 10.1007/s10035-011-0287-y) (abstract)
Effects of Vacancies on the Onset of Plasticity in Metals-An Atomistic Simulation Study, Salehinia, I. and Medyanik, S. N., METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 42A, 3868-3874 (2011). (DOI: 10.1007/s11661-011-0653-8) (abstract)
Mpemba-Like Behavior in Carbon Nanotube Resonators, Greaney, P. Alex and Lani, Giovanna and Cicero, Giancarlo and Grossman, Jeffrey C., METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 42A, 3907-3912 (2011). (DOI: 10.1007/s11661-011-0843-4) (abstract)
Changes in portlandite morphology with solvent composition: Atomistic simulations and experiment, Galmarini, Sandra and Aimable, Anne and Ruffray, Nicolas and Bowen, Paul, CEMENT AND CONCRETE RESEARCH, 41, 1330-1338 (2011). (DOI: 10.1016/j.cemconres.2011.04.009) (abstract)
Design of Covalent Organic Frameworks for Methane Storage, Mendoza-Cortes, Jose L. and Pascal, Tod A. and Goddard, III, William A., JOURNAL OF PHYSICAL CHEMISTRY A, 115, 13852-13857 (2011). (DOI: 10.1021/jp209541e) (abstract)
Phase transition and thermodynamic properties of Sr under high pressure, Liu, Zhong-Li and Li, Xiao-Feng and Zhang, Xiu-Lu and Cai, Ling-Cang and Jing, Fu-Qian, PHYSICA B-CONDENSED MATTER, 406, 4518-4522 (2011). (DOI: 10.1016/j.physb.2011.09.028) (abstract)
Alkali Halide Interfacial Behavior in a Sequence of Charged Slit Pores, Wander, Matthew C. F. and Shuford, Kevin L., JOURNAL OF PHYSICAL CHEMISTRY C, 115, 23610-23619 (2011). (DOI: 10.1021/jp206103w) (abstract)
Nonlocal instability analysis of FCC bulk and (100) surfaces under uniaxial stretching, Yun, Geng and Cao, Penghui and Zimmerman, Jonathan A. and Delph, Terry J. and Park, Harold S., INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 48, 3406-3416 (2011). (DOI: 10.1016/j.ijsolstr.2011.08.009) (abstract)
Atomistic study of Eshelby's inclusion and inhomogeneity problems in a model bcc crystal, Hoang, T. L. and Arsenlis, A. and Lee-Voigt, H. J. and Chrzan, D. C. and Wirth, B. D., MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 19, (2011). (DOI: 10.1088/0965-0393/19/8/085001) (abstract)
ReaxFF Grand Canonical Monte Carlo simulation of adsorption and dissociation of oxygen on platinum (111), Valentini, Paolo and Schwartzentruber, Thomas E. and Cozmuta, Ioana, SURFACE SCIENCE, 605, 1941-1950 (2011). (DOI: 10.1016/j.susc.2011.07.005) (abstract)
Large ``near junction'' thermal resistance reduction in electronics by interface nanoengineering, Hu, Ming and Zhang, Xiaoliang and Poulikakos, Dimos and Grigoropoulos, Costas P., INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 54, 5183-5191 (2011). (DOI: 10.1016/j.ijheatmasstransfer.2011.08.027) (abstract)
Hydrogen hardening effect in heavily deformed single crystal alpha-Fe, Xie, Wenbo and Liu, Xiaoyang and Chen, Weixing and Zhang, Hao, COMPUTATIONAL MATERIALS SCIENCE, 50, 3397-3402 (2011). (DOI: 10.1016/j.commatsci.2011.06.036) (abstract)
Numerical exploration of plastic deformation mechanisms of copper nanowires with surface defects, Zhan, H. F. and Gu, Y. T. and Yan, C. and Feng, X. Q. and Yarlagadda, P. K. D. V., COMPUTATIONAL MATERIALS SCIENCE, 50, 3425-3430 (2011). (DOI: 10.1016/j.commatsci.2011.07.004) (abstract)
DynamO: A Free O(N) General Event-Driven Molecular Dynamics Simulator, Bannerman, M. N. and Sargant, R. and Lue, L., JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 3329-3338 (2011). (DOI: 10.1002/jcc.21915) (abstract)
Strain engineering water transport in graphene nanochannels, Xiong, Wei and Liu, Jefferson Zhe and Ma, Ming and Xu, Zhiping and Sheridan, John and Zheng, Quanshui, PHYSICAL REVIEW E, 84, (2011). (DOI: 10.1103/PhysRevE.84.056329) (abstract)
Primitive chain network study on uncrosslinked and crosslinked cis-polyisoprene polymers, Li, Ying and Kroeger, Martin and Liu, Wing Kam, POLYMER, 52, 5867-5878 (2011). (DOI: 10.1016/j.polymer.2011.10.044) (abstract)
Dissipative Particle Dynamics investigation of parameters affecting planar nanochannel flows, Kasiteropoulou, D. and Karakasidis, T. E. and Liakopoulos, A., MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS, 176, 1574-1579 (2011). (DOI: 10.1016/j.mseb.2011.01.023) (abstract)
Scalable nano-patterning of graphenes using laser shock, Li, J. and Zhang, R. J. and Jiang, H. Q. and Cheng, G. J., NANOTECHNOLOGY, 22, (2011). (DOI: 10.1088/0957-4484/22/47/475303) (abstract)
Structural transformation in supercooled water controls the crystallization rate of ice, Moore, Emily B. and Molinero, Valeria, NATURE, 479, 506-U226 (2011). (DOI: 10.1038/nature10586) (abstract)
Molecular Dynamics Study of the Response of Nanostructured Al/Ni Clad Particles System under Thermal Loading, Wu, Hong-Zhang and Zhao, Shi-Jin, JOURNAL OF PHYSICAL CHEMISTRY A, 115, 13605-13610 (2011). (DOI: 10.1021/jp2071666) (abstract)
Surface Dynamics of Amorphous Polymers Used for High-Voltage Insulators, Shernella, Philip T. and Laino, Teodoro and Fritz, Oliver and Curioni, Alessandro, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 13508-13512 (2011). (DOI: 10.1021/jp207589p) (abstract)
Cold Welding of Gold and Silver Nanowires: A Molecular Dynamics Study, Pereira, Z. S. and da Silva, E. Z., JOURNAL OF PHYSICAL CHEMISTRY C, 115, 22870-22876 (2011). (DOI: 10.1021/jp207842v) (abstract)
Packing efficiency and accessible surface area of crumpled graphene, Cranford, Steven W. and Buehler, Markus J., PHYSICAL REVIEW B, 84, (2011). (DOI: 10.1103/PhysRevB.84.205451) (abstract)
Ambiguities in surface nonlinear spectroscopy calculations, Byrnes, Steven J. and Geissler, Phillip L. and Shen, Y. R., CHEMICAL PHYSICS LETTERS, 516, 115-124 (2011). (DOI: 10.1016/j.cplett.2011.08.027) (abstract)
Interaction of gas molecules with crystalline polymer separation membranes: Atomic-scale modeling and first-principles calculations, Wang, Yanting and Rashkeev, Sergey N. and Klaehn, John R. and Orme, Christopher J. and Peterson, Eric S., JOURNAL OF MEMBRANE SCIENCE, 384, 176-183 (2011). (DOI: 10.1016/j.memsci.2011.09.020) (abstract)
Lateral and vertical manipulations of single atoms on the Ag(1 1 1) surface with the copper single-atom and trimer-apex tips, Xie, Yi-Qun and Yang, Tian-Xing and Ye, Xiang and Huang, Lei, APPLIED SURFACE SCIENCE, 258, 1139-1143 (2011). (DOI: 10.1016/j.apsusc.2011.09.050) (abstract)
A multiscale approach to the simulation of asphaltenes, Frigerio, Francesco and Molinari, Daniele, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 975, 76-82 (2011). (DOI: 10.1016/j.comptc.2011.03.013) (abstract)
Thermal expansion and recrystallization of amorphous Al and Ti: A molecular dynamics study, Chu, John J. and Steeves, Craig A., JOURNAL OF NON-CRYSTALLINE SOLIDS, 357, 3765-3773 (2011). (DOI: 10.1016/j.jnoncrysol.2011.07.019) (abstract)
The Distributed Diagonal Force Decomposition Method for Parallelizing Molecular Dynamics Simulations, Borstnik, Urban and Miller, Benjamin T. and Brooks, Bernard R. and Janezic, Dusanka, JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 3005-3013 (2011). (DOI: 10.1002/jcc.21882) (abstract)
Atomic Scale Fluctuations Govern Brittle Fracture and Cavitation Behavior in Metallic Glasses, Murali, P. and Guo, T. F. and Zhang, Y. W. and Narasimhan, R. and Li, Y. and Gao, H. J., PHYSICAL REVIEW LETTERS, 107, (2011). (DOI: 10.1103/PhysRevLett.107.215501) (abstract)
On the structure of organic-coated water droplets: From ``net water attractors'' to ``oily'' drops, Chakraborty, Purnendu and Zachariah, Michael R., JOURNAL OF GEOPHYSICAL RESEARCH-ATMOSPHERES, 116, (2011). (DOI: 10.1029/2011JD015961) (abstract)
Annealing of gold nanostructures sputtered on polytetrafluoroethylene, Goel, Saurav and Luo, Xichun and Reuben, Robert L. and Bin Rashid, Waleed, NANOSCALE RESEARCH LETTERS, 6, 1-9 (2011). (DOI: 10.1186/1556-276X-6-588) (abstract)
Thermoelectric Properties of Ultrasmall Single-Wall Carbon Nanotubes, Tan, X. J. and Liu, H. J. and Wen, Y. W. and Lv, H. Y. and Pan, L. and Shi, J. and Tang, X. F., JOURNAL OF PHYSICAL CHEMISTRY C, 115, 21996-22001 (2011). (DOI: 10.1021/jp205333m) (abstract)
Characterization of CF(4)/CF(3)Br Binary Mixture Adsorption on Hydrophobic/Hydrophilic Surfaces via Atomistic MD Simulation, Leuty, Gary M. and Tsige, Mesfin, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 12694-12708 (2011). (DOI: 10.1021/jp2057139) (abstract)
Segregation of xenon to dislocations and grain boundaries in uranium dioxide, Nerikar, P. V. and Parfitt, D. C. and Trujillo, L. A. Casillas and Andersson, D. A. and Unal, C. and Sinnott, S. B. and Grimes, R. W. and Uberuaga, B. P. and Stanek, C. R., PHYSICAL REVIEW B, 84, (2011). (DOI: 10.1103/PhysRevB.84.174105) (abstract)
Aromatic Ionomers with Highly Acidic Sulfonate Groups: Acidity, Hydration, and Proton Conductivity, Chang, Ying and Brunello, Giuseppe F. and Fuller, Jeffrey and Hawley, Marilyn and Kim, Yu Seung and Disabb-Miller, Melanie and Hickner, Michael A. and Jang, Seung Soon and Bae, Chulsung, MACROMOLECULES, 44, 8458-8469 (2011). (DOI: 10.1021/ma201759z) (abstract)
Structural properties of atactic polystyrene adsorbed onto solid surfaces, Tatek, Yergou B. and Tsige, Mesfin, JOURNAL OF CHEMICAL PHYSICS, 135, (2011). (DOI: 10.1063/1.3658046) (abstract)
Stress and temperature dependence of screw dislocation mobility in alpha-Fe by molecular dynamics, Gilbert, M. R. and Queyreau, S. and Marian, J., PHYSICAL REVIEW B, 84, (2011). (DOI: 10.1103/PhysRevB.84.174103) (abstract)
Why Holes and Electrons Separate So Well in Polymer/Fullerene Photovoltaic Cells, McMahon, David P. and Cheung, David L. and Troisi, Alessandro, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2, 2737-2741 (2011). (DOI: 10.1021/jz201325g) (abstract)
Trends in Ln(III) Sorption to Quartz Assessed by Molecular Dynamics Simulations and Laser-Induced Fluorescence Studies, Kuta, Jadwiga and Wander, Matthew C. F. and Wang, Zheming and Jiang, Siduo and Wall, Nathalie A. and Clark, Aurora E., JOURNAL OF PHYSICAL CHEMISTRY C, 115, 21120-21127 (2011). (DOI: 10.1021/jp204633g) (abstract)
Divalent Cation-Dependent Formation of Electrostatic PIP(2) Clusters in Lipid Monolayers, Ellenbroek, Wouter G. and Wang, Yu-Hsiu and Christian, David A. and Discher, Dennis E. and Janmey, Paul A. and Liu, Andrea J., BIOPHYSICAL JOURNAL, 101, 2178-2184 (2011). (DOI: 10.1016/j.bpj.2011.09.039) (abstract)
A new regime for mechanical annealing and strong sample-size strengthening in body centred cubic molybdenum, Huang, Ling and Li, Qing-Jie and Shan, Zhi-Wei and Li, Ju and Sun, Jun and Ma, Evan, NATURE COMMUNICATIONS, 2, (2011). (DOI: 10.1038/ncomms1557) (abstract)
Bonding of carbon nanotubes onto microelectrodes by localized induction heating, Chen, Mingxiang and Song, Xiaohui and Lv, Qiang and Gan, Zhiyin and Liu, Sheng, SENSORS AND ACTUATORS A-PHYSICAL, 170, 202-206 (2011). (DOI: 10.1016/j.sna.2011.06.016) (abstract)
Scale-Free Static and Dynamical Correlations in Melts of Monodisperse and Flory-Distributed Homopolymers A Review of Recent Bond-Fluctuation Model Studies, Wittmer, J. P. and Cavallo, A. and Xu, H. and Zabel, J. E. and Polinska, P. and Schulmann, N. and Meyer, H. and Farago, J. and Johner, A. and Obukhov, S. P. and Baschnagel, J., JOURNAL OF STATISTICAL PHYSICS, 145, 1017-1126 (2011). (DOI: 10.1007/s10955-011-0354-0) (abstract)
Power-law scaling of dynamical and structural signatures in liquid metallic nano-film, Zhang, K. and Jiang, Y. Y. and Li, H. and Si, P. C. and Li, Y. F. and Yu, H. Q. and Liew, K. M. and Song, X. G., EPL, 96, (2011). (DOI: 10.1209/0295-5075/96/46005) (abstract)
Molecular dynamics study of influence of vacancy types defects on thermal conductivity of beta-SiC, Samolyuk, G. D. and Golubov, S. I. and Osetsky, Y. N. and Stoller, R. E., JOURNAL OF NUCLEAR MATERIALS, 418, 174-181 (2011). (DOI: 10.1016/j.jnucmat.2011.06.036) (abstract)
Properties of Helium bubbles in Fe and FeCr alloys, Caro, A. and Hetherly, J. and Stukowski, A. and Caro, M. and Martinez, E. and Srivilliputhur, S. and Zepeda-Ruiz, L. and Nastasi, M., JOURNAL OF NUCLEAR MATERIALS, 418, 261-268 (2011). (DOI: 10.1016/j.jnucmat.2011.07.010) (abstract)
MOLECULAR STATICS STUDY OF HYDROGEN ISOTOPE TRAPPING IN BCC-IRON VACANCY CLUSTERS, Maisonneuve, J. and Oda, T. and Tanaka, S., FUSION SCIENCE AND TECHNOLOGY, 60, 1507-1510 (2011). (DOI: ) (abstract)
Fluorinated and Nanoporous Graphene Materials As Sorbents for Gas Separations, Schrier, Joshua, ACS APPLIED MATERIALS \& INTERFACES, 3, 4451-4458 (2011). (DOI: 10.1021/am2011349) (abstract)
Anisotropic behavior of energetic materials at elevated pressure and temperature, Mota, O. U. Ojeda and Cagin, Tahir, JOURNAL OF LOSS PREVENTION IN THE PROCESS INDUSTRIES, 24, 805-813 (2011). (DOI: 10.1016/j.jlp.2011.06.006) (abstract)
Molecular dynamics simulation on deformation mechanisms in body-centered-cubic molybdenum nanowires, Wang, Peng and Chou, Wu and Nie, Anmin and Huang, Yang and Yao, Haimin and Wang, Hongtao, JOURNAL OF APPLIED PHYSICS, 110, (2011). (DOI: 10.1063/1.3660251) (abstract)
Effect of nanostructures on evaporation and explosive boiling of thin liquid films: a molecular dynamics study, Morshed, A. K. M. M. and Paul, Taitan C. and Khan, Jamil A., APPLIED PHYSICS A-MATERIALS SCIENCE \& PROCESSING, 105, 445-451 (2011). (DOI: 10.1007/s00339-011-6577-8) (abstract)
Self-Assembly and Reconfigurability of Shape-Shifting Particles, Trung Dac Nguyen and Jankowski, Eric and Glotzer, Sharon C., ACS NANO, 5, 8892-8903 (2011). (DOI: 10.1021/nn203067y) (abstract)
Phonon Engineering in Carbon Nanotubes by Controlling Defect Concentration, Sevik, Cem and Sevincli, Haldun and Cuniberti, Gianaurelio and Cagin, Tahir, NANO LETTERS, 11, 4971-4977 (2011). (DOI: 10.1021/nl2029333) (abstract)
Nanoconfinement of Spider Silk Fibrils Begets Superior Strength, Extensibility, and Toughness, Giesa, Tristan and Arslan, Melis and Pugno, Nicola M. and Buehler, Markus J., NANO LETTERS, 11, 5038-5046 (2011). (DOI: 10.1021/nl203108t) (abstract)
Calculations of intersection cross-slip activation energies in fcc metals using nudged elastic band method, Rao, S. I. and Dimiduk, D. M. and Parthasarathy, T. A. and El-Awady, J. and Woodward, C. and Uchic, M. D., ACTA MATERIALIA, 59, 7135-7144 (2011). (DOI: 10.1016/j.actamat.2011.08.029) (abstract)
Strain mapping of a triple junction in nanocrystalline Pd, Roesner, Harald and Kuebel, Christian and Ivanisenko, Yulia and Kurmanaeva, Lilia and Divinski, Sergiy V. and Peterlechner, Martin and Wilde, Gerhard, ACTA MATERIALIA, 59, 7380-7387 (2011). (DOI: 10.1016/j.actamat.2011.08.020) (abstract)
Rule based design of clay-swelling inhibitors, Suter, J. L. and Coveney, P. V. and Anderson, R. L. and Greenwell, H. C. and Cliffe, S., ENERGY \& ENVIRONMENTAL SCIENCE, 4, 4572-4586 (2011). (DOI: 10.1039/c1ee01280k) (abstract)
Graphene-based pressure nano-sensors, Sorkin, Viacheslav and Zhang, Yong Wei, JOURNAL OF MOLECULAR MODELING, 17, 2825-2830 (2011). (DOI: 10.1007/s00894-011-0972-0) (abstract)
A theoretical analysis of the thermal conductivity of hydrogenated graphene, Pei, Qing-Xiang and Sha, Zhen-Dong and Zhang, Yong-Wei, CARBON, 49, 4752-4759 (2011). (DOI: 10.1016/j.carbon.2011.06.083) (abstract)
Initial oxidation stages of hydrogen- and styrene-terminated Si(100) surfaces: A molecular dynamics study, Jariwala, Bhavin N. and Ciobanu, Cristian V. and Agarwal, Sumit, SURFACE SCIENCE, 605, L61-L66 (2011). (DOI: 10.1016/j.susc.2011.06.028) (abstract)
Mechanical properties of graphyne, Cranford, Steven W. and Buehler, Markus J., CARBON, 49, 4111-4121 (2011). (DOI: 10.1016/j.carbon.2011.05.024) (abstract)
Rigid body constraints realized in massively-parallel molecular dynamics on graphics processing units, Trung Dac Nguyen and Phillips, Carolyn L. and Anderson, Joshua A. and Glotzer, Sharon C., COMPUTER PHYSICS COMMUNICATIONS, 182, 2307-2313 (2011). (DOI: 10.1016/j.cpc.2011.06.005) (abstract)
Semiconducting graphene nanoribbon retains band gap on amorphous or crystalline SiO(2), Hossain, M. Zubaer, APPLIED PHYSICS LETTERS, 99, (2011). (DOI: 10.1063/1.3657494) (abstract)
Synergetic effects of dual-beam implantation on the microstructural development in silicon, Fortuna, F. and Borodin, V. A. and Ruault, M-O. and Oliviero, E. and Kirk, M. A., PHYSICAL REVIEW B, 84, (2011). (DOI: 10.1103/PhysRevB.84.144118) (abstract)
Potential of mean force between identical charged nanoparticles immersed in a size-asymmetric monovalent electrolyte, Guerrero-Garcia, Guillermo Ivan and Gonzalez-Mozuelos, Pedro and de la Cruz, Monica Olvera, JOURNAL OF CHEMICAL PHYSICS, 135, (2011). (DOI: 10.1063/1.3656763) (abstract)
Melting of copper under high pressures by molecular dynamics simulation, Wu, Y. N. and Wang, L. P. and Huang, Y. S. and Wang, D. M., CHEMICAL PHYSICS LETTERS, 515, 217-220 (2011). (DOI: 10.1016/j.cplett.2011.08.097) (abstract)
Energetics of small hydrogen-vacancy clusters in bcc iron, Hayward, Erin and Deo, Chaitanya, JOURNAL OF PHYSICS-CONDENSED MATTER, 23, (2011). (DOI: 10.1088/0953-8984/23/42/425402) (abstract)
Linking Network Microstructure to Macroscopic Properties of Siloxane Elastomers Using Combined Nuclear Magnetic Resonance and Mesoscale Computational Modeling, Mayer, Brian P. and Lewicki, James P. and Weisgraber, Todd H. and Small, Ward and Chinn, Sarah C. and Maxwell, Robert S., MACROMOLECULES, 44, 8106-8115 (2011). (DOI: 10.1021/ma2019039) (abstract)
Guided self-assembly of electrostatic binary monolayers via isothermal-isobaric control, Shestopalov, Nickolay V. and Henkelman, Graeme and Rodin, Gregory J., JOURNAL OF CHEMICAL PHYSICS, 135, (2011). (DOI: 10.1063/1.3650370) (abstract)
Phase transitions of a single polyelectrolyte in a poor solvent with explicit counterions, Varghese, Anoop and Vemparala, Satyavani and Rajesh, R., JOURNAL OF CHEMICAL PHYSICS, 135, (2011). (DOI: 10.1063/1.3653378) (abstract)
Short-to-medium range order of Al-Mg metallic glasses studied by molecular dynamics simulations, Wang, C. C. and Wong, C. H., JOURNAL OF ALLOYS AND COMPOUNDS, 509, 10222-10229 (2011). (DOI: 10.1016/j.jallcom.2011.08.075) (abstract)
Nanoscale fluid-structure interaction: Flow resistance and energy transfer between water and carbon nanotubes, Chen, Chao and Ma, Ming and Jin, Kai and Liu, Jefferson Zhe and Shen, Luming and Zheng, Quanshui and Xu, Zhiping, PHYSICAL REVIEW E, 84, (2011). (DOI: 10.1103/PhysRevE.84.046314) (abstract)
Molecular dynamics study of the effect of pressure on the terahertz-region infrared spectrum of crystalline pentaerythritol tetranitrate, Pereverzev, Andrey and Sewell, Thomas D., CHEMICAL PHYSICS LETTERS, 515, 32-36 (2011). (DOI: 10.1016/j.cplett.2011.09.009) (abstract)
Kinetic activation-relaxation technique, Beland, Laurent Karim and Brommer, Peter and El-Mellouhi, Fedwa and Joly, Jean-Francois and Mousseau, Normand, PHYSICAL REVIEW E, 84, (2011). (DOI: 10.1103/PhysRevE.84.046704) (abstract)
Lattice thermal conductivity of ultra high temperature ceramics ZrB(2) and HfB(2) from atomistic simulations, Lawson, John W. and Daw, Murray S. and Bauschlicher, Jr., Charles W., JOURNAL OF APPLIED PHYSICS, 110, (2011). (DOI: 10.1063/1.3647754) (abstract)
Effect of wall roughness on fluid transport resistance in nanopores, Xu, Baoxing and Li, Yibing and Park, Taehyo and Chen, Xi, JOURNAL OF CHEMICAL PHYSICS, 135, (2011). (DOI: 10.1063/1.3651158) (abstract)
Understanding Three Hydration-Dependent Transitions of Zwitterionic Carboxybetaine Hydrogel by Molecular Dynamics Simulations, He, Yi and Shao, Qing and Tsao, Heng-Kwong and Chen, Shengfu and Goddard, III, William A. and Jiang, Shaoyi, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 11575-11580 (2011). (DOI: 10.1021/jp204682x) (abstract)
Polymer-induced entropic depletion potential, Cao, Xue-Zheng and Merlitz, Holger and Wu, Chen-Xu and Sommer, Jens-Uwe, PHYSICAL REVIEW E, 84, (2011). (DOI: 10.1103/PhysRevE.84.041802) (abstract)
Ordering effects in disordered systems: the Au-Si system, Jakse, N. and Nguyen, T. L. T. and Pasturel, A., JOURNAL OF PHYSICS-CONDENSED MATTER, 23, (2011). (DOI: 10.1088/0953-8984/23/40/404205) (abstract)
The putative liquid-liquid transition is a liquid-solid transition in atomistic models of water, Limmer, David T. and Chandler, David, JOURNAL OF CHEMICAL PHYSICS, 135, (2011). (DOI: 10.1063/1.3643333) (abstract)
Mechanical properties of grafold: a demonstration of strengthened graphene, Zheng, Yongping and Wei, Ning and Fan, Zheyong and Xu, Lanqing and Huang, Zhigao, NANOTECHNOLOGY, 22, (2011). (DOI: 10.1088/0957-4484/22/40/405701) (abstract)
Relation between Microstructure and Charge Transport in Polymers of Different Regioregularity, McMahon, David P. and Cheung, David L. and Goris, Ludwig and Dacuna, Javier and Salleo, Alberto and Troisi, Alessandro, JOURNAL OF PHYSICAL CHEMISTRY C, 115, 19386-19393 (2011). (DOI: 10.1021/jp207026s) (abstract)
Stress evolution during the oxidation of silicon nanowires in the sub-10 nm diameter regime, Kim, Byung-Hyun and Pamungkas, Mauludi Ariesto and Park, Mina and Kim, Gyubong and Lee, Kwang-Ryeol and Chung, Yong-Chae, APPLIED PHYSICS LETTERS, 99, (2011). (DOI: 10.1063/1.3643038) (abstract)
Thermal conductivity of periodic array of intermolecular junctions of silicon nanowires, Yang, Xueming and To, Albert C. and Kirca, Mesut, PHYSICA E-LOW-DIMENSIONAL SYSTEMS \& NANOSTRUCTURES, 44, 141-145 (2011). (DOI: 10.1016/j.physe.2011.08.003) (abstract)
Understanding properties of copoly(arylene ether nitrile)s high-performance polymer electrolyte membranes for fuel cells from molecular dynamics simulations, Ohkubo, Takahiro and Iwadate, Yasuhiko and Kim, Yu Seung and Henson, Neil and Choe, Yoong-Kee, THEORETICAL CHEMISTRY ACCOUNTS, 130, 555-561 (2011). (DOI: 10.1007/s00214-011-1056-z) (abstract)
Heat conduction in graphene flakes with inhomogeneous mass interface, Cheh, Jigger and Zhao, Hong, JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, , (2011). (DOI: 10.1088/1742-5468/2011/10/P10031) (abstract)
Quantifying Density Fluctuations in Volumes of All Shapes and Sizes Using Indirect Umbrella Sampling, Patel, Amish J. and Varilly, Patrick and Chandler, David and Garde, Shekhar, JOURNAL OF STATISTICAL PHYSICS, 145, 265-275 (2011). (DOI: 10.1007/s10955-011-0269-9) (abstract)
The Rise and Fall of Anomalies in Tetrahedral Liquids, Hujo, Waldemar and Jabes, B. Shadrack and Rana, Varun K. and Chakravarty, Charusita and Molinero, Valeria, JOURNAL OF STATISTICAL PHYSICS, 145, 293-312 (2011). (DOI: 10.1007/s10955-011-0293-9) (abstract)
Superductile, Wavy Silica Nanostructures Inspired by Diatom Algae, Garcia, Andre P. and Pugno, Nicola and Buehler, Markus J., ADVANCED ENGINEERING MATERIALS, 13, B405-B414 (2011). (DOI: 10.1002/adem.201080113) (abstract)
Insights into Ligand-Protein Binding from Local Mechanical Response, Patel, Jagdish Suresh and Branduardi, Davide and Masetti, Matteo and Rocchia, Walter and Cavalli, Andrea, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 7, 3368-3378 (2011). (DOI: 10.1021/ct200324j) (abstract)
Size and temperature dependent stability and phase transformation in single-crystal zirconium nanowire, Sutrakar, Vijay Kumar and Mahapatra, D. Roy, JOURNAL OF NANOPARTICLE RESEARCH, 13, 5335-5346 (2011). (DOI: 10.1007/s11051-011-0519-4) (abstract)
Electrical Transport Properties of Oligothiophene-Based Molecular Films Studied by Current Sensing Atomic Force Microscopy, Hendriksen, Bas L. M. and Martin, Florent and Qi, Yabing and Mauldin, Clayton and Vukmirovic, Nenad and Ren, JunFeng and Wormeester, Herbert and Katan, Allard J. and Altoe, Virginia and Aloni, Shaul and Frechet, Jean M. J. and Wang, Lin-Wang and Salmeron, Miguel, NANO LETTERS, 11, 4107-4112 (2011). (DOI: 10.1021/nl202720y) (abstract)
Structure, stability and mechanical properties of internal interfaces in Cu(64)Zr(36) nanoglasses studied by MD simulations, Ritter, Yvonne and Sopu, Daniel and Gleiter, Herbert and Albe, Karsten, ACTA MATERIALIA, 59, 6588-6593 (2011). (DOI: 10.1016/j.actamat.2011.07.013) (abstract)
Reversible phase transformation in graphene nano-ribbons: Lattice shearing based mechanism, Ma, F. and Sun, Y. J. and Ma, D. Y. and Xu, K. W. and Chu, Paul K., ACTA MATERIALIA, 59, 6783-6789 (2011). (DOI: 10.1016/j.actamat.2011.07.036) (abstract)
Deformation mechanisms, length scales and optimizing the mechanical properties of nanotwinned metals, Wu, Z. X. and Zhang, Y. W. and Srolovitz, D. J., ACTA MATERIALIA, 59, 6890-6900 (2011). (DOI: 10.1016/j.actamat.2011.07.038) (abstract)
Comparison of atomistic and elasticity approaches for carbon diffusion near line defects in alpha-iron, Veiga, R. G. A. and Perez, M. and Becquart, C. S. and Clouet, E. and Domain, C., ACTA MATERIALIA, 59, 6963-6974 (2011). (DOI: 10.1016/j.actamat.2011.07.048) (abstract)
Thermal annealing of shear bands in deformed metallic glasses: Recovery mechanisms in Cu(64)Zr(36) studied by molecular dynamics simulations, Ritter, Yvonne and Albe, Karsten, ACTA MATERIALIA, 59, 7082-7094 (2011). (DOI: 10.1016/j.actamat.2011.07.063) (abstract)
Effect of Temperature on Water Molecules in a Model Epoxy Molding Compound: Molecular Dynamics Simulation Approach, Lee, Seung Geol and Choi, Ji Il and Koh, Wonsang and Jang, Seung Soon and Kim, Jongman and Kim, Gene, IEEE TRANSACTIONS ON COMPONENTS PACKAGING AND MANUFACTURING TECHNOLOGY, 1, 1533-1542 (2011). (DOI: 10.1109/TCPMT.2011.2160343) (abstract)
Reaching theoretical strengths in nanocrystalline Cu by grain boundary doping, Vo, N. Q. and Schaefer, J. and Averback, R. S. and Albe, K. and Ashkenazy, Y. and Bellon, P., SCRIPTA MATERIALIA, 65, 660-663 (2011). (DOI: 10.1016/j.scriptamat.2011.06.048) (abstract)
Curvature-dependent surface energy and implications for nanostructures, Chhapadia, P. and Mohammadi, P. and Sharma, P., JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 59, 2103-2115 (2011). (DOI: 10.1016/j.jmps.2011.06.007) (abstract)
Deformation of silicon nanowires studied by molecular dynamics simulations, Guenole, Julien and Godet, Julien and Brochard, Sandrine, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 19, (2011). (DOI: 10.1088/0965-0393/19/7/074003) (abstract)
Phonon dispersion measured directly from molecular dynamics simulations, Kong, Ling Ti, COMPUTER PHYSICS COMMUNICATIONS, 182, 2201-2207 (2011). (DOI: 10.1016/j.cpc.2011.04.019) (abstract)
Molecular dynamics study of the thermal conductivity of amorphous nanoporous silica, Coquil, Thomas and Fang, Jin and Pilon, Laurent, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 54, 4540-4548 (2011). (DOI: 10.1016/j.ijheatmasstransfer.2011.06.024) (abstract)
Energetics and diffusional properties of He in BCC Mo: An empirical potential for molecular dynamics simulations, Zhang, Yongfeng and Millett, Paul C. and Tonks, Michael, COMPUTATIONAL MATERIALS SCIENCE, 50, 3224-3229 (2011). (DOI: 10.1016/j.commatsci.2011.06.005) (abstract)
Effect of Cutoff Radius on the Surface Tension of Nanoscale Bubbles, Cosden, Ian A. and Lukes, Jennifer R., JOURNAL OF HEAT TRANSFER-TRANSACTIONS OF THE ASME, 133, (2011). (DOI: 10.1115/1.4004167) (abstract)
Strain enhanced defect reactivity at grain boundaries in polycrystalline graphene, Wang, Bin and Puzyrev, Yevgeniy and Pantelides, Sokrates T., CARBON, 49, 3983-3988 (2011). (DOI: 10.1016/j.carbon.2011.05.038) (abstract)
The Influence of Molecular Adsorption on Elongating Gold Nanowires, French, William R. and Iacovella, Christopher R. and Cummings, Peter T., JOURNAL OF PHYSICAL CHEMISTRY C, 115, 18422-18433 (2011). (DOI: 10.1021/jp203837r) (abstract)
Aggregation of polymer-grafted nanoparticles in good solvents: A hierarchical modeling method, Cheng, Lisheng and Cao, Dapeng, JOURNAL OF CHEMICAL PHYSICS, 135, (2011). (DOI: 10.1063/1.3638176) (abstract)
A molecular dynamics investigation of the structural and dynamic properties of the ionic liquid 1-n-butyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide, Liu, Hongjun and Maginn, Edward, JOURNAL OF CHEMICAL PHYSICS, 135, (2011). (DOI: 10.1063/1.3643124) (abstract)
Liquid water can slip on a hydrophilic surface, Ho, Tuan Anh and Papavassiliou, Dimitrios V. and Lee, Lloyd L. and Striolo, Alberto, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 108, 16170-16175 (2011). (DOI: 10.1073/pnas.1105189108) (abstract)
Structure of solvent-free grafted nanoparticles: Molecular dynamics and density-functional theory, Chremos, Alexandros and Panagiotopoulos, Athanassios Z. and Yu, Hsiu-Yu and Koch, Donald L., JOURNAL OF CHEMICAL PHYSICS, 135, (2011). (DOI: 10.1063/1.3638179) (abstract)
Scaling laws for thermal conductivity of crystalline nanoporous silicon based on molecular dynamics simulations, Fang, Jin and Pilon, Laurent, JOURNAL OF APPLIED PHYSICS, 110, (2011). (DOI: 10.1063/1.3638054) (abstract)
Single mode phonon energy transmission in functionalized carbon nanotubes, Lee, Jonghoon and Varshney, Vikas and Roy, Ajit K. and Farmer, Barry L., JOURNAL OF CHEMICAL PHYSICS, 135, (2011). (DOI: 10.1063/1.3633514) (abstract)
First-principle approach to rescale the dynamics of simulated coarse-grained macromolecular liquids, Lyubimov, I. and Guenza, M. G., PHYSICAL REVIEW E, 84, (2011). (DOI: 10.1103/PhysRevE.84.031801) (abstract)
Molecular Simulations of PIM-1-like Polymers of Intrinsic Microporosity, Larsen, Gregory S. and Lin, Ping and Hart, Kyle E. and Colina, Coray M., MACROMOLECULES, 44, 6944-6951 (2011). (DOI: 10.1021/ma200345v) (abstract)
Starlike Polymer Brushes, Merlitz, Holger and Wu, Chen-Xu and Sommer, Jens-Uwe, MACROMOLECULES, 44, 7043-7049 (2011). (DOI: 10.1021/ma201363u) (abstract)
Nonlinear thermal transport and negative differential thermal conductance in graphene nanoribbons, Hu, Jiuning and Wang, Yan and Vallabhaneni, Ajit and Ruan, Xiulin and Chen, Yong P., APPLIED PHYSICS LETTERS, 99, (2011). (DOI: 10.1063/1.3630026) (abstract)
Atomistic simulations of copper oxidation and Cu/Cu(2)O interfaces using charge-optimized many-body potentials, Devine, Bryce and Shan, Tzu-Ray and Cheng, Yu-Ting and McGaughey, Alan J. H. and Lee, Minyoung and Phillpot, Simon R. and Sinnott, Susan B., PHYSICAL REVIEW B, 84, (2011). (DOI: 10.1103/PhysRevB.84.125308) (abstract)
Origin of splitting of the second peak in the pair-distribution function for metallic glasses, Pan, S. P. and Qin, J. Y. and Wang, W. M. and Gu, T. K., PHYSICAL REVIEW B, 84, (2011). (DOI: 10.1103/PhysRevB.84.092201) (abstract)
Impact of medium-range order on the glass transition in liquid Ni-Si alloys, Lu, Y. J. and Entel, P., PHYSICAL REVIEW B, 84, (2011). (DOI: 10.1103/PhysRevB.84.104203) (abstract)
Radiation-induced damage and evolution of defects in Mo, Starikov, Sergey V. and Insepov, Zeke and Rest, Jeffrey and Kuksin, Alexey Yu. and Norman, Genri E. and Stegailov, Vladimir V. and Yanilkin, Alexey V., PHYSICAL REVIEW B, 84, (2011). (DOI: 10.1103/PhysRevB.84.104109) (abstract)
Nanoscale Organization in Aqueous Dicationic Ionic Liquid Solutions, Bhargava, B. L. and Klein, Michael L., JOURNAL OF PHYSICAL CHEMISTRY B, 115, 10439-10446 (2011). (DOI: 10.1021/jp204413n) (abstract)
Molecular Dynamics Simulations of Carbon Dioxide and Water at an Ionic Liquid Interface, Perez-Blanco, Marcos E. and Maginn, Edward J., JOURNAL OF PHYSICAL CHEMISTRY B, 115, 10488-10499 (2011). (DOI: 10.1021/jp203838j) (abstract)
Novel numerical method for calculating the pressure tensor in spherical coordinates for molecular systems, Nakamura, Takenobu and Shinoda, Wataru and Ikeshoji, Tamio, JOURNAL OF CHEMICAL PHYSICS, 135, (2011). (DOI: 10.1063/1.3626410) (abstract)
Interaction between Brush Layers of Bottle-Brush Polyelectrolytes: Molecular Dynamics Simulations, Russano, Daniel and Carrillo, Jan-Michael Y. and Dobrynin, Andrey V., LANGMUIR, 27, 11044-11051 (2011). (DOI: 10.1021/la2018067) (abstract)
Molecular dynamics simulations of the scratch test on linear amorphous polymer surfaces: A study of the local friction coefficient, Solar, M. and Meyer, H. and Gauthier, C. and Benzerara, O. and Schirrer, R. and Baschnagel, J., WEAR, 271, 2751-2758 (2011). (DOI: 10.1016/j.wear.2011.05.026) (abstract)
Melting temperature of tungsten from two ab initio approaches, Wang, L. G. and van de Walle, A. and Alfe, D., PHYSICAL REVIEW B, 84, (2011). (DOI: 10.1103/PhysRevB.84.092102) (abstract)
The Role of Interface Structure in Spallation of a Layered Nanocomposite, Gupta, Niraj and Baskes, M. I. and Srinivasan, S. G., JOM, 63, 74-77 (2011). (DOI: ) (abstract)
Molecular Dynamics Simulation of Defect Substructure Evolution and Mechanisms of Plastic Deformation in Aluminium Nanocrystals, Gordienko, Yu G., METALLOFIZIKA I NOVEISHIE TEKHNOLOGII, 33, 1217-1247 (2011). (DOI: ) (abstract)
PERFORMANCE IMPLICATIONS OF NONUNIFORM DEVICE TOPOLOGIES IN SCALABLE HETEROGENEOUS ARCHITECTURES, Meredith, Jeremy S. and Roth, Philip C. and Spafford, Kyle L. and Vetter, Jeffrey S., IEEE MICRO, 31, 66-75 (2011). (DOI: ) (abstract)
Simulating interaction of two symmetric grain boundaries under shear strain conditions, Dmitriev, A. I. and Nikonov, A. Yu., TECHNICAL PHYSICS LETTERS, 37, 884-887 (2011). (DOI: 10.1134/S1063785011090185) (abstract)
Thermal transport across Twin Grain Boundaries in Polycrystalline Graphene from Nonequilibrium Molecular Dynamics Simulations, Bagri, Akbar and Kim, Sang-Pil and Ruoff, Rodney S. and Shenoy, Vivek B., NANO LETTERS, 11, 3917-3921 (2011). (DOI: 10.1021/nl202118d) (abstract)
Self-Assembling Nanofibers from Thiophene - Peptide Diblock Oligomers: A Combined Experimental and Computer Simulations Study, Shaytan, Alexey K. and Schillinger, Eva-Kathrin and Khalatur, Pavel G. and Mena-Osteritz, Elena and Hentschel, Jens and Boerner, Hans G. and Baeuerle, Peter and Khokhlov, Alexei R., ACS NANO, 5, 6894-6909 (2011). (DOI: 10.1021/nn2011943) (abstract)
Controlling the Velocity of Jumping Nanodroplets Via Their Initial Shape and Temperature, Fuentes-Cabrera, Miguel and Rhodes, Bradley H. and Baskes, Michael I. and Terrones, Humberto and Fowlkes, Jason D. and Simpson, Michael L. and Rack, Philip D., ACS NANO, 5, 7130-7136 (2011). (DOI: 10.1021/nn2018254) (abstract)
Atomistic insights into dislocation-based mechanisms of void growth and coalescence, Mi, Changwen and Buttry, Daniel A. and Sharma, Pradeep and Kouris, Demitris A., JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 59, 1858-1871 (2011). (DOI: 10.1016/j.jmps.2011.05.008) (abstract)
Reactive molecular dynamics simulation of early stage of dry oxidation of Si (100) surface, Pamungkas, Mauludi Ariesto and Joe, Minwoong and Kim, Byung-Hyun and Lee, Kwang-Ryeol, JOURNAL OF APPLIED PHYSICS, 110, (2011). (DOI: 10.1063/1.3632968) (abstract)
Acidities of confined water in interlayer space of clay minerals, Liu, Xiandong and Lu, Xiancai and Wang, Rucheng and Meijer, Evert Jan and Zhou, Huiqun, GEOCHIMICA ET COSMOCHIMICA ACTA, 75, 4978-4986 (2011). (DOI: 10.1016/j.gca.2011.06.011) (abstract)
A constitutive model with microstructure evolution for flow of rate-independent granular materials, Sun, Jin and Sundaresan, Sankaran, JOURNAL OF FLUID MECHANICS, 682, 590-616 (2011). (DOI: 10.1017/jfm.2011.251) (abstract)
A conceptual thermal actuation system driven by interface tension of nanofluids, Xu, Baoxing and Qiao, Yu and Park, Taehyo and Tak, Moonho and Zhou, Qulan and Chen, Xi, ENERGY \& ENVIRONMENTAL SCIENCE, 4, 3632-3639 (2011). (DOI: 10.1039/c1ee01405f) (abstract)
Molten salt eutectics from atomistic simulations, Jayaraman, Saivenkataraman and Thompson, Aidan P. and von Lilienfeld, O. Anatole, PHYSICAL REVIEW E, 84, (2011). (DOI: 10.1103/PhysRevE.84.030201) (abstract)
Structural Transitions of Solvent-Free Oligomer-Grafted Nanoparticles, Chremos, Alexandros and Panagiotopoulos, Athanassios Z., PHYSICAL REVIEW LETTERS, 107, (2011). (DOI: 10.1103/PhysRevLett.107.105503) (abstract)
Effects of temperature and strain rate on fracture properties of amorphous silicon nitride, Liao, Ningbo and Tao, Xi and Zhang, Miao and Xue, Wei, JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS, 22, 1346-1349 (2011). (DOI: 10.1007/s10854-011-0311-3) (abstract)
Friction, slip and structural inhomogeneity of the buried interface, Dong, Y. and Li, Q. and Wu, J. and Martini, A., MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 19, (2011). (DOI: 10.1088/0965-0393/19/6/065003) (abstract)
Thermodynamic properties of gold-water nanolayer mixtures using molecular dynamics, Puliti, Gianluca and Paolucci, Samuel and Sen, Mihir, JOURNAL OF NANOPARTICLE RESEARCH, 13, 4277-4293 (2011). (DOI: 10.1007/s11051-011-0373-4) (abstract)
A molecular simulation of interactions between graphene nanosheets and supercritical CO(2), Wu, Bin and Yang, Xiaoning, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 361, 1-8 (2011). (DOI: 10.1016/j.jcis.2011.05.021) (abstract)
Molecular dynamics simulations of the relaxation processes in the condensed matter on GPUs, Morozov, I. V. and Kazennov, A. M. and Bystryi, R. G. and Norman, G. E. and Pisarev, V. V. and Stegailov, V. V., COMPUTER PHYSICS COMMUNICATIONS, 182, 1974-1978 (2011). (DOI: 10.1016/j.cpc.2010.12.026) (abstract)
Automatic distributed workflow generation with GridMD library, Morozov, I. V. and Valuev, I. A., COMPUTER PHYSICS COMMUNICATIONS, 182, 2052-2058 (2011). (DOI: 10.1016/j.cpc.2011.01.005) (abstract)
Thermal conductivity reduction in core-shell nanowires, Hu, Ming and Zhang, Xiaoliang and Giapis, Konstantinos P. and Poulikakos, Dimos, PHYSICAL REVIEW B, 84, (2011). (DOI: 10.1103/PhysRevB.84.085442) (abstract)
Improved Classical United-Atom Force Field for Imidazolium-Based Ionic Liquids: Tetrafluoroborate, Hexafluorophosphate, Methylsulfate, Trifluoromethylsulfonate, Acetate, Trifluoroacetate, and Bis(trifluoromethylsulfonyl)amide, Zhong, Xiujuan and Liu, Zhiping and Cao, Dapeng, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 10027-10040 (2011). (DOI: 10.1021/jp204148q) (abstract)
Pseudoelastic Deformation during Nanoscale Adhesive Contact Formation, Mordehai, Dan and Rabkin, Eugen and Srolovitz, David J., PHYSICAL REVIEW LETTERS, 107, (2011). (DOI: 10.1103/PhysRevLett.107.096101) (abstract)
Void formation in melt-grown silicon studied by molecular dynamics simulations: From grown-in faulted dislocation loops to vacancy clusters, Pohl, Johan and Albe, Karsten, APPLIED PHYSICS LETTERS, 99, (2011). (DOI: 10.1063/1.3630028) (abstract)
Order parameters for the multistep crystallization of clathrate hydrates, Jacobson, Liam C. and Matsumoto, Masakazu and Molinero, Valeria, JOURNAL OF CHEMICAL PHYSICS, 135, (2011). (DOI: 10.1063/1.3613667) (abstract)
An enthalpy landscape view of homogeneous melting in crystals, Nieves, Alex M. and Sinno, Talid, JOURNAL OF CHEMICAL PHYSICS, 135, (2011). (DOI: 10.1063/1.3624656) (abstract)
Determining factors of thermoelectric properties of semiconductor nanowires, Demchenko, Denis O. and Heinz, Peter D. and Lee, Byounghak, NANOSCALE RESEARCH LETTERS, 6, (2011). (DOI: 10.1186/1556-276X-6-502) (abstract)
Effects of epitaxial strain on the melting of supported nickel nanoparticles, Schebarchov, D. and Hendy, S. C., PHYSICAL REVIEW B, 84, (2011). (DOI: 10.1103/PhysRevB.84.085407) (abstract)
Hydrodynamics in Clay Nanopores, Botan, Alexandru and Rotenberg, Benjamin and Marry, Virginie and Turq, Pierre and Noetinger, Benoit, JOURNAL OF PHYSICAL CHEMISTRY C, 115, 16109-16115 (2011). (DOI: 10.1021/jp204772c) (abstract)
Capture of Volatile Iodine, a Gaseous Fission Product, by Zeolitic Imidazolate Framework-8, Sava, Dorina F. and Rodriguez, Mark A. and Chapman, Karena W. and Chupas, Peter J. and Greathouse, Jeffery A. and Crozier, Paul S. and Nenoff, Tina M., JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 133, 12398-12401 (2011). (DOI: 10.1021/ja204757x) (abstract)
A practical integral equation for the structure and thermodynamics of hard sphere Coulomb fluids, Zwanikken, Jos W. and Jha, Prateek K. and de la Cruz, Monica Olvera, JOURNAL OF CHEMICAL PHYSICS, 135, (2011). (DOI: 10.1063/1.3624809) (abstract)
Effect of substrate modes on thermal transport in supported graphene, Ong, Zhun-Yong and Pop, Eric, PHYSICAL REVIEW B, 84, (2011). (DOI: 10.1103/PhysRevB.84.075471) (abstract)
Molecular dynamics study of nanoparticle stability at liquid interfaces: Effect of nanoparticle-solvent interaction and capillary waves, Cheung, David L., JOURNAL OF CHEMICAL PHYSICS, 135, (2011). (DOI: 10.1063/1.3618553) (abstract)
Diffusive molecular dynamics and its application to nanoindentation and sintering, Li, Ju and Sarkar, Sanket and Cox, William T. and Lenosky, Thomas J. and Bitzek, Erik and Wang, Yunzhi, PHYSICAL REVIEW B, 84, (2011). (DOI: 10.1103/PhysRevB.84.054103) (abstract)
Fluctuation-Induced Tunneling Conductivity in Nanoporous TiO(2) Thin Films, Konezny, Steven J. and Richter, Christiaan and Snoeberger, III, Robert C. and Parent, Alexander R. and Brudvig, Gary W. and Schmuttenmaer, Charles A. and Batista, Victor S., JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2, 1931-1936 (2011). (DOI: 10.1021/jz200853v) (abstract)
A Novel Method to Improve Crystallinity of Supported Nanoparticles Using Low Melting Point Metals, Liu, Yan and Zhu, Zhenping and Liu, Guangyi and Xu, Zhenghe and Kuznicki, Steven M. and Zhang, Hao, JOURNAL OF PHYSICAL CHEMISTRY C, 115, 14591-14597 (2011). (DOI: 10.1021/jp203155z) (abstract)
Structure and Dynamics of Neat and CO(2)-Reacted Ionic Liquid Tetrabutylphosphonium 2-Cyanopyrrolide, Wu, Hao and Shah, Jindal K. and Tenney, Craig M. and Rosch, Thomas W. and Maginn, Edward J., INDUSTRIAL \& ENGINEERING CHEMISTRY RESEARCH, 50, 8983-8993 (2011). (DOI: 10.1021/ie200518f) (abstract)
The stress response in confined arrays of frictional and frictionless particles, Cakir, Abdullah and Silbert, Leonardo E., JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, , (2011). (DOI: 10.1088/1742-5468/2011/08/P08005) (abstract)
Viscous damping of nanobeam resonators: Humidity, thermal noise, and a paddling effect, Chen, Chao and Ma, Ming and Liu, Jefferson Zhe and Zheng, Quanshui and Xu, Zhiping, JOURNAL OF APPLIED PHYSICS, 110, (2011). (DOI: 10.1063/1.3619854) (abstract)
Molecular dynamics simulations for the prediction of thermal conductivity of bulk silicon and silicon nanowires: Influence of interatomic potentials and boundary conditions, da Cruz, Carolina Abs and Termentzidis, Konstantinos and Chantrenne, Patrice and Kleber, Xavier, JOURNAL OF APPLIED PHYSICS, 110, (2011). (DOI: 10.1063/1.3615826) (abstract)
Observation of nonclassical scaling laws in the quality factors of cantilevered carbon nanotube resonators, Vallabhaneni, Ajit K. and Rhoads, Jeffrey F. and Murthy, Jayathi Y. and Ruan, Xiulin, JOURNAL OF APPLIED PHYSICS, 110, (2011). (DOI: 10.1063/1.3611396) (abstract)
Interface thermal resistance and thermal rectification in hybrid graphene-graphane nanoribbons: A nonequilibrium molecular dynamics study, Rajabpour, A. and Allaei, S. M. Vaez and Kowsary, F., APPLIED PHYSICS LETTERS, 99, (2011). (DOI: 10.1063/1.3622480) (abstract)
Size effect in compression of single-crystal gold microparticles, Mordehai, Dan and Lee, Seok-Woo and Backes, Bjoern and Srolovitz, David J. and Nix, William D. and Rabkin, Eugen, ACTA MATERIALIA, 59, 5202-5215 (2011). (DOI: 10.1016/j.actamat.2011.04.057) (abstract)
Dynamics of polymers across an interface, Pierce, F. and Perahia, D. and Grest, G. S., EPL, 95, (2011). (DOI: 10.1209/0295-5075/95/46001) (abstract)
Laser ablation of gold: Experiment and atomistic simulation, Starikov, S. V. and Stegailov, V. V. and Norman, G. E. and Fortov, V. E. and Ishino, M. and Tanaka, M. and Hasegawa, N. and Nishikino, M. and Ohba, T. and Kaihori, T. and Ochi, E. and Imazono, T. and Kavachi, T. and Tamotsu, S. and Pikuz, T. A. and Skobelev, I. Yu. and Faenov, A. Ya., JETP LETTERS, 93, 642-647 (2011). (DOI: 10.1134/S0021364011110129) (abstract)
Formation of fibrillar aggregates in concentrated solutions of rigid-chain amphiphilic macromolecules with fixed torsion and bend angles, Glagolev, M. K. and Vasilevskaya, V. V. and Khokhlov, A. R., POLYMER SCIENCE SERIES A, 53, 733-743 (2011). (DOI: 10.1134/S0965545X11080037) (abstract)
A nanoscale numerical model of calcium silicate hydrate, Fonseca, P. C. and Jennings, H. M. and Andrade, J. E., MECHANICS OF MATERIALS, 43, 408-419 (2011). (DOI: 10.1016/j.mechmat.2011.05.004) (abstract)
Homogeneous nucleation of dislocations, Norman, G. E. and Yanilkin, A. V., PHYSICS OF THE SOLID STATE, 53, 1614-1619 (2011). (DOI: 10.1134/S1063783411080221) (abstract)
Interatomic potentials for Zirconium Diboride and Hafnium Diboride, Daw, Murray S. and Lawson, John W. and Bauschlicher, Jr., Charles W., COMPUTATIONAL MATERIALS SCIENCE, 50, 2828-2835 (2011). (DOI: 10.1016/j.commatsci.2011.04.038) (abstract)
Atomistic simulations on the mechanical properties of a silicon nanofilm covered with graphene, Jing, Yuhang and Aluru, N. R., COMPUTATIONAL MATERIALS SCIENCE, 50, 3063-3066 (2011). (DOI: 10.1016/j.commatsci.2011.05.029) (abstract)
On the wear mechanism of thin nickel film during AFM-based scratching process using molecular dynamics, Khan, Hanif Muhammad and Kim, Sung-Gaun, JOURNAL OF MECHANICAL SCIENCE AND TECHNOLOGY, 25, 2111-2120 (2011). (DOI: 10.1007/s12206-011-0606-6) (abstract)
NANOSCALE VIEW OF SHOCK WAVE PROPAGATION IN SINGLE CRYSTAL FE,W, AND TA FOR NUCLEAR FUSION TECHNOLOGY, Cuesta-Lopez, Santiago and Perlado, J. M., FUSION SCIENCE AND TECHNOLOGY, 60, 590-594 (2011). (DOI: ) (abstract)
Dynamical simulations of radiation damage induced by 10 keV energetic recoils in UO(2), Tian, X. F. and Gao, T. and Long, Chongsheng and Li, JiuKai and Jiang, Gang and Xiao, Hongxing, NUCLEAR INSTRUMENTS \& METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 269, 1771-1776 (2011). (DOI: 10.1016/j.nimb.2011.04.115) (abstract)
Modelling proteins: Conformational sampling and reconstruction of folding kinetics, Klenin, Konstantin and Strode, Birgit and Wales, David J. and Wenzel, Wolfgang, BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS, 1814, 977-1000 (2011). (DOI: 10.1016/j.bbapap.2010.09.006) (abstract)
A molecular model for carbon black primary particles with internal nanoporosity, Ban, Shuai and Malek, Koroush and Huang, Cheng and Liu, Zhongsheng, CARBON, 49, 3362-3370 (2011). (DOI: 10.1016/j.carbon.2011.04.044) (abstract)
Calculation of the substitutional fraction of ion-implanted He in an alpha-Fe target, Erhart, Paul and Marian, Jaime, JOURNAL OF NUCLEAR MATERIALS, 414, 426-430 (2011). (DOI: 10.1016/j.jnucmat.2011.05.017) (abstract)
Functionality of conventional brake friction materials - Perceptions from findings observed at different length scales, Oesterle, W. and Dmitriev, A. I., WEAR, 271, 2198-2207 (2011). (DOI: 10.1016/j.wear.2010.11.035) (abstract)
Viscosity of Liquid Perfluoroalkanes and Perfluoroalkylalkane Surfactants, Morgado, Pedro and Laginhas, Carlos M. C. and Ben Lewis, J. and McCabe, Clare and Martins, Luis F. G. and Filipe, Eduardo J. M., JOURNAL OF PHYSICAL CHEMISTRY B, 115, 9130-9139 (2011). (DOI: 10.1021/jp201364k) (abstract)
Polyelectrolytes in Salt Solutions: Molecular Dynamics Simulations, Carrillo, Jan-Michael Y. and Dobrynin, Andrey V., MACROMOLECULES, 44, 5798-5816 (2011). (DOI: 10.1021/ma2007943) (abstract)
Crystallization of amorphous silicon induced by mechanical shear deformations, Kerrache, Ali and Mousseau, Normand and Lewis, Laurent J., PHYSICAL REVIEW B, 84, (2011). (DOI: 10.1103/PhysRevB.84.014110) (abstract)
Ultrafast nano-oscillators based on interlayer-bridged carbon nanoscrolls, Zhang, Zhao and Li, Teng, NANOSCALE RESEARCH LETTERS, 6, (2011). (DOI: 10.1186/1556-276X-6-470) (abstract)
Mechanical and thermal transport properties of graphene with defects, Hao, Feng and Fang, Daining and Xu, Zhiping, APPLIED PHYSICS LETTERS, 99, (2011). (DOI: 10.1063/1.3615290) (abstract)
Anisotropic size effect in strength in coherent nanowires with tilted twins, Wei, Yujie, PHYSICAL REVIEW B, 84, (2011). (DOI: 10.1103/PhysRevB.84.014107) (abstract)
Entropy and the driving force for the filling of carbon nanotubes with water, Pascal, Tod A. and Goddard, William A. and Jung, Yousung, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 108, 11794-11798 (2011). (DOI: 10.1073/pnas.1108073108) (abstract)
Atomistic predictions of dislocation nucleation with transition state theory, Nguyen, L. D. and Baker, K. L. and Warner, D. H., PHYSICAL REVIEW B, 84, (2011). (DOI: 10.1103/PhysRevB.84.024118) (abstract)
A molecular dynamics simulation study of the crystal-melt interfacial free energy and its anisotropy in the Cu-Ag-Au ternary system, Potter, A. A. and Hoyt, J. J., JOURNAL OF CRYSTAL GROWTH, 327, 227-232 (2011). (DOI: 10.1016/j.jcrysgro.2011.05.015) (abstract)
Time-dependent density functional study of field emission from nanotubes composed of C, BN, SiC, Si, and GaN, Driscoll, Joseph A. and Bubin, Sergiy and French, William R. and Varga, Kalman, NANOTECHNOLOGY, 22, (2011). (DOI: 10.1088/0957-4484/22/28/285702) (abstract)
Molecular conformational stability in cyclotrimethylene trinitramine crystals, Mathew, N. and Picu, R. C., JOURNAL OF CHEMICAL PHYSICS, 135, (2011). (DOI: 10.1063/1.3609769) (abstract)
Molecular simulation of bundle-like crystal nucleation from n-eicosane melts, Yi, Peng and Rutledge, Gregory C., JOURNAL OF CHEMICAL PHYSICS, 135, (2011). (DOI: 10.1063/1.3608056) (abstract)
Molecular dynamics simulations of nanometric metallic multilayers: Reactivity of the Ni-Al system, Baras, Florence and Politano, Olivier, PHYSICAL REVIEW B, 84, (2011). (DOI: 10.1103/PhysRevB.84.024113) (abstract)
Heat conduction across a solid-solid interface: Understanding nanoscale interfacial effects on thermal resistance, Balasubramanian, Ganesh and Puri, Ishwar K., APPLIED PHYSICS LETTERS, 99, (2011). (DOI: 10.1063/1.3607477) (abstract)
Effect of temperature on structure and water transport of hydrated sulfonated poly(ether ether ketone): A molecular dynamics simulation approach, Brunello, Giuseppe F. and Mateker, William R. and Lee, Seung Geol and Il Choi, Ji and Jang, Seung Soon, JOURNAL OF RENEWABLE AND SUSTAINABLE ENERGY, 3, (2011). (DOI: 10.1063/1.3608912) (abstract)
Novel approaches to multiscale modelling in materials science, Elliott, J. A., INTERNATIONAL MATERIALS REVIEWS, 56, 207-225 (2011). (DOI: 10.1179/1743280410Y.0000000002) (abstract)
The effects of vacancy defects and nitrogen doping on the thermal conductivity of armchair (10,10) single-wall carbon nanotubes, Chien, Shih-Kai and Yang, Yue-Tzu and Chen, Cha'o-Kuang, SOLID STATE COMMUNICATIONS, 151, 1004-1008 (2011). (DOI: 10.1016/j.ssc.2011.04.025) (abstract)
Effect of Cu and Ag solute segregation on beta Sn grain boundary diffusivity, Sellers, Michael S. and Schultz, Andrew J. and Basaran, Cemal and Kofke, David A., JOURNAL OF APPLIED PHYSICS, 110, (2011). (DOI: 10.1063/1.3606421) (abstract)
The minimal nanowire: Mechanical properties of carbyne, Nair, A. K. and Cranford, S. W. and Buehler, M. J., EPL, 95, (2011). (DOI: 10.1209/0295-5075/95/16002) (abstract)
Liquid-liquid critical point in supercooled silicon, Vasisht, Vishwas V. and Saw, Shibu and Sastry, Srikanth, NATURE PHYSICS, 7, 549-553 (2011). (DOI: 10.1038/NPHYS1993) (abstract)
Twisted and coiled ultralong multilayer graphene ribbons, Cranford, Steven and Buehler, Markus J., MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 19, (2011). (DOI: 10.1088/0965-0393/19/5/054003) (abstract)
A Monte-Carlo study of the phonon transport in nanowire-embedded composites, Huang, Mei-Jiau and Kang, Ting-Yu, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 50, 1156-1163 (2011). (DOI: 10.1016/j.ijthermalsci.2011.02.011) (abstract)
Structural solution using molecular dynamics: Fundamentals and a case study of epoxy-silica interface, Bueyuekoeztuerk, Oral and Buehler, Markus J. and Lau, Denvid and Tuakta, Chakrapan, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 48, 2131-2140 (2011). (DOI: 10.1016/j.ijsolstr.2011.03.018) (abstract)
Phase Transitions of Water in Graphite and Mica Pores, Srivastava, Rajat and Docherty, Hugh and Singh, Jayant K. and Cummings, Peter T., JOURNAL OF PHYSICAL CHEMISTRY C, 115, 12448-12457 (2011). (DOI: 10.1021/jp2003563) (abstract)
Conformational study of a single molecule of poly para phenylene ethynylenes in dilute solutions, Maskey, Sabina and Pierce, Flint and Perahia, Dvora and Grest, Gary S., JOURNAL OF CHEMICAL PHYSICS, 134, (2011). (DOI: 10.1063/1.3604820) (abstract)
Terahertz spectrum and normal-mode relaxation in pentaerythritol tetranitrate: Effect of changes in bond-stretching force-field terms, Pereverzeva, Andrey and Sewellb, Thomas D., JOURNAL OF CHEMICAL PHYSICS, 134, (2011). (DOI: 10.1063/1.3600756) (abstract)
Accuracy of existing atomic potentials for the CdTe semiconductor compound, Ward, D. K. and Zhou, X. W. and Wong, B. M. and Doty, F. P. and Zimmerman, J. A., JOURNAL OF CHEMICAL PHYSICS, 134, (2011). (DOI: 10.1063/1.3596746) (abstract)
Order and Phase Behavior of a Cylinder Forming Diblock Copolymers and Nano-Particles Mixture in Confinement: A Molecular Dynamics Study, Shagolsem, Lenin S. and Sommer, Jens-Uwe, MACROMOLECULAR THEORY AND SIMULATIONS, 20, 329-339 (2011). (DOI: 10.1002/mats.201000095) (abstract)
Determination of Binding Energy and Solubility Parameters for Functionalized Gold Nanoparticles by Molecular Dynamics Simulation, Henz, Brian J. and Chung, Peter W. and Andzelm, Jan W. and Chantawansri, Tanya L. and Lenhart, Joseph L. and Beyer, Frederick L., LANGMUIR, 27, 7836-7842 (2011). (DOI: 10.1021/la2005024) (abstract)
Nanoparticle Dispersion and Aggregation in Polymer Nanocomposites: Insights from Molecular Dynamics Simulation, Liu, Jun and Gao, Yangang and Cao, Dapeng and Zhang, Liqun and Guo, Zhanhu, LANGMUIR, 27, 7926-7933 (2011). (DOI: 10.1021/la201073m) (abstract)
Heat conduction across molecular junctions between nanoparticles, Merabia, Samy and Barrat, Jean-Louis and Lewis, Laurent J., JOURNAL OF CHEMICAL PHYSICS, 134, (2011). (DOI: 10.1063/1.3600667) (abstract)
Nanophase Segregation in Supercooled Aqueous Solutions and Their Glasses Driven by the Polyamorphism of Water, Le, Ly and Molinero, Valeria, JOURNAL OF PHYSICAL CHEMISTRY A, 115, 5900-5907 (2011). (DOI: 10.1021/jp1102065) (abstract)
Quantifying the defect-dominated size effect of fracture strain in single crystalline ZnO nanowires, He, Mo-Rigen and Xiao, Pan and Zhao, Jiong and Dai, Sheng and Ke, Fujiu and Zhu, Jing, JOURNAL OF APPLIED PHYSICS, 109, (2011). (DOI: 10.1063/1.3594655) (abstract)
Evaporation of Lennard-Jones fluids, Cheng, Shengfeng and Lechman, Jeremy B. and Plimpton, Steven J. and Grest, Gary S., JOURNAL OF CHEMICAL PHYSICS, 134, (2011). (DOI: 10.1063/1.3595260) (abstract)
Effect of sp(3)-hybridized defects on the oscillatory behavior of carbon nanotube oscillators, Guo, Taiyu and Ding, Tony Weixi and Pei, Qing-Xiang and Zhang, Yong-Wei, PHYSICS LETTERS A, 375, 2400-2404 (2011). (DOI: 10.1016/j.physleta.2011.05.003) (abstract)
Flowing damage in ion-implanted amorphous silicon, Pothier, Jean-Christophe and Schiettekatte, Francois and Lewis, Laurent J., PHYSICAL REVIEW B, 83, (2011). (DOI: 10.1103/PhysRevB.83.235206) (abstract)
Relationship between hardness and dislocation processes in a nanocrystalline metal at the atomic scale, Sansoz, Frederic and Stevenson, Kevin D., PHYSICAL REVIEW B, 83, (2011). (DOI: 10.1103/PhysRevB.83.224101) (abstract)
Sintering Rate and Mechanism of TiO(2) Nanoparticles by Molecular Dynamics, Buesser, B. and Groehn, A. J. and Pratsinis, S. E., JOURNAL OF PHYSICAL CHEMISTRY C, 115, 11030-11035 (2011). (DOI: 10.1021/jp2032302) (abstract)
Packing of Soft Asymmetric Dumbbells, Saric, Andela and Bozorgui, Behnaz and Cacciuto, Angelo, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 7182-7189 (2011). (DOI: 10.1021/jp107545w) (abstract)
Phonostat: Thermostatting phonons in molecular dynamics simulations, Raghunathan, Rajamani and Greaney, P. Alex and Grossman, Jeffrey C., JOURNAL OF CHEMICAL PHYSICS, 134, (2011). (DOI: 10.1063/1.3597605) (abstract)
Universal Stability and Temperature Dependent Phase Transformation in Group VIIIB-IB Transition Metal FCC Nanowires, Sutrakar, Vijay Kumar and Mahapatra, D. Roy, JOURNAL OF PHYSICAL CHEMISTRY C, 115, 10394-10398 (2011). (DOI: 10.1021/jp2006815) (abstract)
Molecular Dynamics Simulations Using Graphics Processing Units, Baker, John A. and Hirst, Jonathan D., MOLECULAR INFORMATICS, 30, 498-504 (2011). (DOI: 10.1002/minf.201100042) (abstract)
Multi-scale simulations of in-depth pyrolysis of charring ablative thermal protection material, Cheng, Gary C. and Venkatachari, Balaji Shankar and Cozmuta, Ioana, COMPUTERS \& FLUIDS, 45, 191-196 (2011). (DOI: 10.1016/j.compfluid.2010.10.023) (abstract)
A Long-Range Electric Field Solver for Molecular Dynamics Based on Atomistic-to-Continuum Modeling, Templeton, Jeremy A. and Jones, Reese E. and Lee, Jonathan W. and Zimmerman, Jonathan A. and Wong, Bryan M., JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 7, 1736-1749 (2011). (DOI: 10.1021/ct100727g) (abstract)
Absolute Entropy and Energy of Carbon Dioxide Using the Two-Phase Thermodynamic Model, Huang, Shao-Nung and Pascal, Tod A. and Goddard, III, William A. and Maiti, Prabal K. and Lin, Shiang-Tai, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 7, 1893-1901 (2011). (DOI: 10.1021/ct200211b) (abstract)
CafeMol: A Coarse-Grained Biomolecular Simulator for Simulating Proteins at Work, Kenzaki, Hiroo and Koga, Nobuyasu and Hori, Naoto and Kanada, Ryo and Li, Wenfei and Okazaki, Kei-ichi and Yao, Xin-Qiu and Takada, Shoji, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 7, 1979-1989 (2011). (DOI: 10.1021/ct2001045) (abstract)
Influence of dislocation density on the pop-in behavior and indentation size effect in CaF(2) single crystals: Experiments and molecular dynamics simulations, Lodes, M. A. and Hartmaier, A. and Goeken, M. and Durst, K., ACTA MATERIALIA, 59, 4264-4273 (2011). (DOI: 10.1016/j.actamat.2011.03.050) (abstract)
Effect of uniaxial loading on the structural anisotropy and the dynamics of atoms of Cu(50)Zr(50) metallic glasses within the elastic regime studied by molecular dynamics simulation, Zhang, Y. and Mattern, N. and Eckert, J., ACTA MATERIALIA, 59, 4303-4313 (2011). (DOI: 10.1016/j.actamat.2011.03.054) (abstract)
Surface eigen-displacement and surface Poisson's ratios of solids, Zhang, Tong-Yi and Ren, Hang and Wang, Zhi-Jia and Sun, Sheng, ACTA MATERIALIA, 59, 4437-4447 (2011). (DOI: 10.1016/j.actamat.2011.03.067) (abstract)
Non-equilibrium grain boundary structure and inelastic deformation using atomistic simulations, Tucker, Garritt J. and McDowell, David L., INTERNATIONAL JOURNAL OF PLASTICITY, 27, 841-857 (2011). (DOI: 10.1016/j.ijplas.2010.09.011) (abstract)
An analysis on nanovoid growth in body-centered cubic single crystalline vanadium, Xu, S. Z. and Hao, Z. M. and Su, Y. Q. and Yu, Y. and Wan, Q. and Hu, W. J., COMPUTATIONAL MATERIALS SCIENCE, 50, 2411-2421 (2011). (DOI: 10.1016/j.commatsci.2011.03.019) (abstract)
Atomistic simulation study of atomic size effects on B1 (NaCl), B2 (CsCl), and B3 (zinc-blende) crystal stability of binary ionic compounds, Zhou, X. W. and Doty, F. P. and Yang, P., COMPUTATIONAL MATERIALS SCIENCE, 50, 2470-2481 (2011). (DOI: 10.1016/j.commatsci.2011.03.028) (abstract)
Effective temperatures of a heated Brownian particle, Joly, L. and Merabia, S. and Barrat, J-L., EPL, 94, (2011). (DOI: 10.1209/0295-5075/94/50007) (abstract)
Fast computation of scattering maps of nanostructures using graphical processing units, Favre-Nicolin, Vincent and Coraux, Johann and Richard, Marie-Ingrid and Renevier, Hubert, JOURNAL OF APPLIED CRYSTALLOGRAPHY, 44, 635-640 (2011). (DOI: 10.1107/S0021889811009009) (abstract)
Probing and characterizing the early stages of cavitation in glassy polymers in molecular dynamics simulations, Estevez, R. and Long, D., MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 19, (2011). (DOI: 10.1088/0965-0393/19/4/045004) (abstract)
Nanoconfinement induced anomalous water diffusion inside carbon nanotubes, Ye, Hongfei and Zhang, Hongwu and Zheng, Yonggang and Zhang, Zhongqiang, MICROFLUIDICS AND NANOFLUIDICS, 10, 1359-1364 (2011). (DOI: 10.1007/s10404-011-0772-y) (abstract)
Modeling the Self-Assembly of Lipids and Nanotubes in Solution: Forming Vesicles and Bicelles with Transmembrane Nanotube Channels, Dutt, Meenakshi and Kuksenok, Olga and Nayhouse, Michael J. and Little, Steven R. and Balazs, Anna C., ACS NANO, 5, 4769-4782 (2011). (DOI: 10.1021/nn201260r) (abstract)
Structural and thermal properties of calcium using an MEAM potential, Moitra, Amitava and Kim, Seong-Gon and Horstemeyer, M. F., CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 35, 262-268 (2011). (DOI: 10.1016/j.calphad.2011.01.002) (abstract)
Anomalous deformation twinning in fcc metals at high temperatures, Sinha, Tanushree and Kulkarni, Yashashree, JOURNAL OF APPLIED PHYSICS, 109, (2011). (DOI: 10.1063/1.3596517) (abstract)
Computational study on the structure II clathrate hydrate of methane and large guest molecules, Erfan-Niya, Hamid and Modarress, Hamid and Zaminpayma, Esmaeil, JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY, 70, 227-239 (2011). (DOI: 10.1007/s10847-010-9899-9) (abstract)
Molecular dynamics study of void effect on nanoimprint of single crystal aluminum, Yuan, Ying and Sun, Tao and Zhang, Junjie and Yan, Yongda, APPLIED SURFACE SCIENCE, 257, 7140-7144 (2011). (DOI: 10.1016/j.apsusc.2011.03.073) (abstract)
Structure, energy, and structural transformations of graphene grain boundaries from atomistic simulations, Liu, Te-Huan and Gajewski, Grzegorz and Pao, Chun-Wei and Chang, Chien-Cheng, CARBON, 49, 2306-2317 (2011). (DOI: 10.1016/j.carbon.2011.01.063) (abstract)
Functional Group Dependence of Solute Partitioning to Various Locations within a DOPC Bilayer: A Comparison of Molecular Dynamics Simulations with Experiment, Tejwani, Ravindra W. and Davis, Malcolm E. and Anderson, Bradley D. and Stouch, Terry R., JOURNAL OF PHARMACEUTICAL SCIENCES, 100, 2136-2146 (2011). (DOI: 10.1002/jps.22441) (abstract)
Interatomic potentials for the vibrational properties of III-V semiconductor nanostructures, Han, Peng and Bester, Gabriel, PHYSICAL REVIEW B, 83, (2011). (DOI: 10.1103/PhysRevB.83.174304) (abstract)
An electroactuation system based on nanofluids, Xu, Baoxing and Qiao, Yu and Li, Yibing and Zhou, Qulan and Chen, Xi, APPLIED PHYSICS LETTERS, 98, (2011). (DOI: 10.1063/1.3597367) (abstract)
Many-body dissipative particle dynamics simulation of liquid/vapor and liquid/solid interactions, Arienti, Marco and Pan, Wenxiao and Li, Xiaoyi and Karniadakis, George, JOURNAL OF CHEMICAL PHYSICS, 134, (2011). (DOI: 10.1063/1.3590376) (abstract)
Very-high-strength (60-GPa) carbon nanotube fiber design based on molecular dynamics simulations, Cornwell, Charles F. and Welch, Charles R., JOURNAL OF CHEMICAL PHYSICS, 134, (2011). (DOI: 10.1063/1.3594197) (abstract)
Molecular dynamics simulation study of nonconcatenated ring polymers in a melt. I. Statics, Halverson, Jonathan D. and Lee, Won Bo and Grest, Gary S. and Grosberg, Alexander Y. and Kremer, Kurt, JOURNAL OF CHEMICAL PHYSICS, 134, (2011). (DOI: 10.1063/1.3587137) (abstract)
Study of effect of indenter shape in nanometric scratching process using molecular dynamics, Zhu, Peng-zhe and Hu, Yuan-zhong and Wang, Hui and Ma, Tian-bao, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 528, 4522-4527 (2011). (DOI: 10.1016/j.msea.2011.02.035) (abstract)
Interfacial mixing during annealing of zinc oxide nanoparticle junctions, Hu, Ming and Giapis, Konstantinos P. and Poulikakos, Dimos, APPLIED PHYSICS LETTERS, 98, (2011). (DOI: 10.1063/1.3593487) (abstract)
The role of activation energy and reduced viscosity on the enhancement of water flow through carbon nanotubes, Babu, Jeetu S. and Sathian, Sarith P., JOURNAL OF CHEMICAL PHYSICS, 134, (2011). (DOI: 10.1063/1.3592532) (abstract)
The potential energy landscape contribution to the dynamic heat capacity, Brown, Jonathan R. and McCoy, John D., JOURNAL OF CHEMICAL PHYSICS, 134, (2011). (DOI: 10.1063/1.3590107) (abstract)
Stiffness of Contacts between Rough Surfaces, Akarapu, Sreekanth and Sharp, Tristan and Robbins, Mark O., PHYSICAL REVIEW LETTERS, 106, (2011). (DOI: 10.1103/PhysRevLett.106.204301) (abstract)
The switching of rotaxane-based motors, Lee, Seungjun and Lu, Wei, NANOTECHNOLOGY, 22, (2011). (DOI: 10.1088/0957-4484/22/20/205501) (abstract)
Tribological Durability of Silane Monolayers on Silicon, Booth, Brandon D. and Vilt, Steven G. and Ben Lewis, J. and Rivera, Jose L. and Buehler, Edward A. and McCabe, Clare and Jennings, G. Kane, LANGMUIR, 27, 5909-5917 (2011). (DOI: 10.1021/la104778q) (abstract)
Microsecond Molecular Dynamics Simulations of the Kinetic Pathways of Gas Hydrate Formation from Solid Surfaces, Bai, Dongsheng and Chen, Guangjin and Zhang, Xianren and Wang, Wenchuan, LANGMUIR, 27, 5961-5967 (2011). (DOI: 10.1021/la105088b) (abstract)
Effect of Electric Field on Liquid Infiltration into Hydrophobic Nanopores, Xu, Baoxing and Qiao, Yu and Zhou, Qulan and Chen, Xi, LANGMUIR, 27, 6349-6357 (2011). (DOI: 10.1021/la200477y) (abstract)
A simple molecular mechanics potential for mu m scale graphene simulations from the adaptive force matching method, Wei, Dongshan and Song, Yang and Wang, Feng, JOURNAL OF CHEMICAL PHYSICS, 134, (2011). (DOI: 10.1063/1.3589163) (abstract)
Molecular modeling of crosslinked epoxy polymers: The effect of crosslink density on thermomechanical properties, Bandyopadhyay, Ananyo and Valavala, Pavan K. and Clancy, Thomas C. and Wise, Kristopher E. and Odegard, Gregory M., POLYMER, 52, 2445-2452 (2011). (DOI: 10.1016/j.polymer.2011.03.052) (abstract)
Theory and simulations of water flow through carbon nanotubes: prospects and pitfalls, Bonthuis, Douwe Jan and Rinne, Klaus F. and Falk, Kerstin and Kaplan, C. Nadir and Horinek, Dominik and Berker, A. Nihat and Bocquet, Lyderic and Netz, Roland R., JOURNAL OF PHYSICS-CONDENSED MATTER, 23, (2011). (DOI: 10.1088/0953-8984/23/18/184110) (abstract)
Molecular transport and flow past hard and soft surfaces: computer simulation of model systems, Leonforte, F. and Servantie, J. and Pastorino, C. and Mueller, M., JOURNAL OF PHYSICS-CONDENSED MATTER, 23, (2011). (DOI: 10.1088/0953-8984/23/18/184105) (abstract)
Thermal transport in nanoclusters, Desai, Tapan G., APPLIED PHYSICS LETTERS, 98, (2011). (DOI: 10.1063/1.3590265) (abstract)
Compressive dynamic scission of carbon nanotubes under sonication: fracture by atomic ejection, Chew, H. B. and Moon, M. -W. and Lee, K. -R. and Kim, K. -S., PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 467, 1270-1289 (2011). (DOI: 10.1098/rspa.2010.0495) (abstract)
Two- and three-body interactions among nanoparticles in a polymer melt, Frischknecht, Amalie L. and Yethiraj, Arun, JOURNAL OF CHEMICAL PHYSICS, 134, (2011). (DOI: 10.1063/1.3585979) (abstract)
Effect of nano inclusions on the structural and physical properties of polyethylene polymer matrix, Li, Ying, POLYMER, 52, 2310-2318 (2011). (DOI: 10.1016/j.polymer.2011.03.025) (abstract)
Molecular dynamics simulations of mixed lubrication with smooth particle post-processing, Eder, S. and Vernes, A. and Vorlaufer, G. and Betz, G., JOURNAL OF PHYSICS-CONDENSED MATTER, 23, (2011). (DOI: 10.1088/0953-8984/23/17/175004) (abstract)
Molecular dynamics simulation of uniaxial deformation of thin Cu film and Al-Cu heterostructure, Bolesta, A. V. and Fomin, V. M., PHYSICAL MESOMECHANICS, 14, 107-111 (2011). (DOI: 10.1016/j.physme.2011.08.002) (abstract)
Molecular dynamics simulation of deformation and fracture of a ``copper-molybdenum'' nanocomposite plate under uniaxial tension, Belay, O. V. and Kiselev, S. P., PHYSICAL MESOMECHANICS, 14, 145-153 (2011). (DOI: 10.1016/j.physme.2011.08.005) (abstract)
A new method to generate dust with astrophysical properties, Hansen, J. F. and van Breugel, W. and Bringa, E. M. and Eberly, B. and Graham, G. A. and Remington, B. A. and Taylor, E. A. and Tielens, A. G. G. M., JOURNAL OF INSTRUMENTATION, 6, (2011). (DOI: 10.1088/1748-0221/6/05/P05010) (abstract)
Size-dependent strength in nanolaminate metallic systems, Mastorakos, Ioannis N. and Bellou, Aikaterini and Bahr, David F. and Zbib, Hussein M., JOURNAL OF MATERIALS RESEARCH, 26, 1179-1187 (2011). (DOI: 10.1557/jmr.2011.120) (abstract)
OVERCOMING COMMUNICATION LATENCY BARRIERS IN MASSIVELY PARALLEL SCIENTIFIC COMPUTATION, Dror, Ron O. and Grossman, J. P. and Mackenzie, Kenneth M. and Towles, Brian and Chow, Edmond and Salmon, John K. and Young, Cliff and Bank, Joseph A. and Batson, Brannon and Deneroff, Martin M. and Kuskin, Jeffrey S. and Larson, Richard H. and Moraes, Mark A. and Shaw, David E., IEEE MICRO, 31, 8-19 (2011). (DOI: ) (abstract)
Computational ligand-based rational design: role of conformational sampling and force fields in model development, Shim, Jihyun and MacKerell, Jr., Alexander D., MEDCHEMCOMM, 2, 356-370 (2011). (DOI: 10.1039/c1md00044f) (abstract)
Atomistic processes controlling flow stress scaling during compression of nanoscale face-centered-cubic crystals, Sansoz, Frederic, ACTA MATERIALIA, 59, 3364-3372 (2011). (DOI: 10.1016/j.actamat.2011.02.011) (abstract)
Line stress of step edges at crystal surfaces, Li, W. N. and Duan, H. L. and Albe, K. and Weissmueller, J., SURFACE SCIENCE, 605, 947-957 (2011). (DOI: 10.1016/j.susc.2011.02.013) (abstract)
Plastic deformation of nanocrystalline Pd-Au alloys: On the interplay of grain boundary solute segregation, fault energies and grain size, Schaefer, Jonathan and Stukowski, Alexander and Albe, Karsten, ACTA MATERIALIA, 59, 2957-2968 (2011). (DOI: 10.1016/j.actamat.2011.01.036) (abstract)
Atomistic characterization of the Cu-Pb solid-liquid interface, Palafox-Hernandez, J. Pablo and Laird, Brian B. and Asta, Mark, ACTA MATERIALIA, 59, 3137-3144 (2011). (DOI: 10.1016/j.actamat.2011.01.053) (abstract)
Molecular Dynamics Study of the Mechanical Behavior of Zn(4)Sb(3) Nanofilms, Li, Guodong and Li, Yao and Yang, Xuqiu and Tong, Yu and Zhou, An and Liu, Lisheng and Zhai, Pengcheng, JOURNAL OF ELECTRONIC MATERIALS, 40, 1158-1164 (2011). (DOI: 10.1007/s11664-011-1560-x) (abstract)
Molecular Dynamics Study of the Structural and Mechanical Properties of Skutterudite CoSb(3): Surface Effect, Yang, Xuqiu and Liu, Lisheng and Zhang, Qingjie and Zhai, Pengcheng, JOURNAL OF ELECTRONIC MATERIALS, 40, 489-492 (2011). (DOI: 10.1007/s11664-010-1393-z) (abstract)
Consideration of Data Load Time on Modern Processors for the Verlet Table and Linked-Cell Algorithms, Fomin, Eduard S., JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 1386-1399 (2011). (DOI: 10.1002/jcc.21722) (abstract)
Efficient parallel implementation of Ewald summation in molecular dynamics simulations on multi-core platforms, Liu, Yali and Hu, Changjun and Zhao, Chongchong, COMPUTER PHYSICS COMMUNICATIONS, 182, 1111-1119 (2011). (DOI: 10.1016/j.cpc.2011.01.007) (abstract)
Highly accelerated simulations of glassy dynamics using GPUs: Caveats on limited floating-point precision, Colberg, Peter H. and Hoefling, Felix, COMPUTER PHYSICS COMMUNICATIONS, 182, 1120-1129 (2011). (DOI: 10.1016/j.cpc.2011.01.009) (abstract)
Energetic driving force for preferential binding of self-interstitial atoms to Fe grain boundaries over vacancies, Tschopp, M. A. and Horstemeyer, M. F. and Gao, F. and Sun, X. and Khaleel, M., SCRIPTA MATERIALIA, 64, 908-911 (2011). (DOI: 10.1016/j.scriptamat.2011.01.031) (abstract)
A comparison of implicit- and explicit-solvent simulations of self-assembly in block copolymer and solute systems, Spaeth, Justin R. and Kevrekidis, Ioannis G. and Panagiotopoulos, Athanassios Z., JOURNAL OF CHEMICAL PHYSICS, 134, (2011). (DOI: 10.1063/1.3580293) (abstract)
Morphologies of Charged Diblock Copolymers Simulated with a Neutral Coarse-Grained Model, Pantano, Diego A. and Klein, Michael L. and Discher, Dennis E. and Moore, Preston B., JOURNAL OF PHYSICAL CHEMISTRY B, 115, 4689-4695 (2011). (DOI: 10.1021/jp201085c) (abstract)
Enhancing the Control of a Magnetically Capped Molecular Nanocontainer: Monte Carlo Studies, Panczyk, Tomasz and Warzocha, Tomasz P. and Camp, Philip J., JOURNAL OF PHYSICAL CHEMISTRY C, 115, 7928-7938 (2011). (DOI: 10.1021/jp200102u) (abstract)
Can Amorphous Nuclei Grow Crystalline Clathrates? The Size and Crystallinity of Critical Clathrate Nuclei, Jacobson, Liam C. and Molinero, Valeria, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 133, 6458-6463 (2011). (DOI: 10.1021/ja201403q) (abstract)
Polyelectrolyte Brushes: Debye Approximation and Mean-Field Theory, Chen, Long and Merlitz, Holger and He, Su-zhen and Wu, Chen-Xu and Sommer, Jens-Uwe, MACROMOLECULES, 44, 3109-3116 (2011). (DOI: 10.1021/ma1024413) (abstract)
Amorphous silicon under mechanical shear deformations: Shear velocity and temperature effects, Kerrache, Ali and Mousseau, Normand and Lewis, Laurent J., PHYSICAL REVIEW B, 83, (2011). (DOI: 10.1103/PhysRevB.83.134122) (abstract)
Structural and thermodynamic properties of compressed palladium: Ab initio and molecular dynamics study, Liu, Zhong-Li and Yang, Jie-Hui and Cai, Ling-Cang and Jing, Fu-Qian and Alfe, Dario, PHYSICAL REVIEW B, 83, (2011). (DOI: 10.1103/PhysRevB.83.144113) (abstract)
Relationship between localized strain and irradiation assisted stress corrosion cracking in an austenitic alloy, McMurtrey, M. D. and Was, G. S. and Patrick, L. and Farkas, D., MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 528, 3730-3740 (2011). (DOI: 10.1016/j.msea.2011.01.073) (abstract)
Highly optimized embedded-atom-method potentials for fourteen fcc metals, Sheng, H. W. and Kramer, M. J. and Cadien, A. and Fujita, T. and Chen, M. W., PHYSICAL REVIEW B, 83, (2011). (DOI: 10.1103/PhysRevB.83.134118) (abstract)
Surface electrophoresis of ds-DNA across orthogonal pair of surfaces, Ghosh, Arnab and Patra, Tarak K. and Kant, Rishi and Singh, Rajeev Kr. and Singh, Jayant K. and Bhattacharya, Shantanu, APPLIED PHYSICS LETTERS, 98, (2011). (DOI: 10.1063/1.3565238) (abstract)
A molecular dynamics and ab initio analysis of the electronic structure of single-walled carbon nanotubes adhered to a substrate, Van der Geest, A. G. and Lu, Z. and Lusk, M. T. and Dunn, M. L., JOURNAL OF APPLIED PHYSICS, 109, (2011). (DOI: 10.1063/1.3569861) (abstract)
Modeling of interface thermal conductance in longitudinally connected carbon nanotube junctions, Varshney, Vikas and Lee, Jonghoon and Roy, Ajit K. and Farmer, Barry L., JOURNAL OF APPLIED PHYSICS, 109, (2011). (DOI: 10.1063/1.3560914) (abstract)
Thermal conductivity of Si-Ge quantum dot superlattices, Haskins, J. B. and Kinaci, A. and Cagin, T., NANOTECHNOLOGY, 22, (2011). (DOI: 10.1088/0957-4484/22/15/155701) (abstract)
Charge-transfer model for carbonaceous electrodes in polar environments, Pastewka, Lars and Jaervi, Tommi T. and Mayrhofer, Leonhard and Moseler, Michael, PHYSICAL REVIEW B, 83, (2011). (DOI: 10.1103/PhysRevB.83.165418) (abstract)
Effective potentials between nanoparticles in suspension, Grest, Gary S. and Wang, Qifei and in't Veld, Pieter and Keffer, David J., JOURNAL OF CHEMICAL PHYSICS, 134, (2011). (DOI: 10.1063/1.3578181) (abstract)
Orbital-Free DFT Simulations of Elastic Response and Tensile Yielding of Ultrathin 111 Al Nanowires, Hung, Linda and Carter, Emily A., JOURNAL OF PHYSICAL CHEMISTRY C, 115, 6269-6276 (2011). (DOI: 10.1021/jp112196t) (abstract)
Chain Dynamics of Ring and Linear Polyethylene Melts from Molecular Dynamics Simulations, Hur, Kahyun and Jeong, Cheol and Winkler, Roland G. and Lacevic, Naida and Gee, Richard H. and Yoon, Do Y., MACROMOLECULES, 44, 2311-2315 (2011). (DOI: 10.1021/ma102659x) (abstract)
Real-Time Imaging of K Atoms on Graphite: Interactions and Diffusion, Renard, J. and Lundeberg, M. B. and Folk, J. A. and Pennec, Y., PHYSICAL REVIEW LETTERS, 106, (2011). (DOI: 10.1103/PhysRevLett.106.156101) (abstract)
Filtering carbon dioxide through carbon nanotubes, Mantzalis, Dimitrios and Asproulis, Nikolaos and Drikakis, Dimitris, CHEMICAL PHYSICS LETTERS, 506, 81-85 (2011). (DOI: 10.1016/j.cplett.2011.02.054) (abstract)
Flow-induced translocation of polymers through a fluidic channel: A dissipative particle dynamics simulation study, Guo, Jiayi and Li, Xuejin and Liu, Yuan and Liang, Haojun, JOURNAL OF CHEMICAL PHYSICS, 134, (2011). (DOI: 10.1063/1.3578180) (abstract)
Anisotropic Thermal Transport in Organic Molecular Crystals from Nonequilibrium Molecular Dynamics Simulations, Wang, Dong and Tang, Ling and Long, Mengqiu and Shuai, Zhigang, JOURNAL OF PHYSICAL CHEMISTRY C, 115, 5940-5946 (2011). (DOI: 10.1021/jp108739c) (abstract)
Molecular dynamics study of the dewetting of copper on graphite and graphene: Implications for nanoscale self-assembly, Fuentes-Cabrera, Miguel and Rhodes, Bradley H. and Fowlkes, Jason D. and Lopez-Benzanilla, Alejandro and Terrones, Humberto and Simpson, Michael L. and Rack, Philip D., PHYSICAL REVIEW E, 83, (2011). (DOI: 10.1103/PhysRevE.83.041603) (abstract)
Role of microstructure in initiation of Ni-Al reactive multilayers, Crone, Joshua C. and Knap, Jaroslaw and Chung, Peter W. and Rice, Betsy M., APPLIED PHYSICS LETTERS, 98, (2011). (DOI: 10.1063/1.3575576) (abstract)
Dynamics of the contact between a ruthenium surface with a single nanoasperity and a flat ruthenium surface: Molecular dynamics simulations, de Oliveira, Alan Barros and Fortini, Andrea and Buldyrev, Sergey V. and Srolovitz, David, PHYSICAL REVIEW B, 83, (2011). (DOI: 10.1103/PhysRevB.83.134101) (abstract)
Advanced Numerical Characterization of Mono-Crystalline Copper with Defects, Zhan, H. F. and Gu, Y. T. and Yarlagadda, P. K. D. V., ADVANCED SCIENCE LETTERS, 4, 1293-1301 (2011). (DOI: 10.1166/asl.2011.1496) (abstract)
THE UNIQUE PROPERTIES OF THE SOLID-LIKE CONFINED LIQUID FILMS: A LARGE SCALE MOLECULAR DYNAMICS SIMULATION APPROACH, Wang, Fengchao and Zhao, Yapu, ACTA MECHANICA SOLIDA SINICA, 24, 101-116 (2011). (DOI: ) (abstract)
Calculated electronic and magnetic structure of screw dislocations in alpha iron, Odbadrakh, K. and Rusanu, A. and Stocks, G. M. and Samolyuk, G. D. and Eisenbach, M. and Wang, Yang and Nicholson, D. M., JOURNAL OF APPLIED PHYSICS, 109, (2011). (DOI: 10.1063/1.3562217) (abstract)
Molecular dynamics simulation of thermal energy transport in polydimethylsiloxane (PDMS), Luo, Tengfei and Esfarjani, Keivan and Shiomi, Junichiro and Henry, Asegun and Chen, Gang, JOURNAL OF APPLIED PHYSICS, 109, (2011). (DOI: 10.1063/1.3569862) (abstract)
Calculation of single chain cellulose elasticity using fully atomistic modeling, Wu, Xiawa and Moon, Robert J. and Martini, Ashlie, TAPPI JOURNAL, 10, 37-42 (2011). (DOI: ) (abstract)
Layer-by-Layer Assembly of Charged Nanoparticles on Porous Substrates: Molecular Dynamics Simulations, Carrillo, Jan-Michael Y. and Dobrynin, Andrey V., ACS NANO, 5, 3010-3019 (2011). (DOI: 10.1021/nn200065q) (abstract)
Viscosity of NaCl Aqueous Solution under Supercritical Conditions: A Molecular Dynamics Simulation, Ge, Song and Zhang, Xiang-Xiong and Chen, Min, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 56, 1299-1304 (2011). (DOI: 10.1021/je101138g) (abstract)
Molecular dynamics simulations of Nafion and sulfonated polyether sulfone membranes. I. Effect of hydration on aqueous phase structure, Ohkubo, Takahiro and Kidena, Koh and Takimoto, Naohiko and Ohira, Akihiro, JOURNAL OF MOLECULAR MODELING, 17, 739-755 (2011). (DOI: 10.1007/s00894-010-0767-8) (abstract)
Surfactant-Induced Postsynthetic Modulation of Pd Nanoparticle Crystallinity, Liu, Yi and Wang, Chao and Wei, Yujie and Zhu, Leyi and Li, Dongguo and Jiang, J. Samuel and Markovic, Nenad M. and Stamenkovic, Vojislav R. and Sun, Shouheng, NANO LETTERS, 11, 1614-1617 (2011). (DOI: 10.1021/nl104548g) (abstract)
Cross-plane thermal conductivity of superlattices with rough interfaces using equilibrium and non-equilibrium molecular dynamics, Termentzidis, Konstantinos and Merabia, Samy and Chantrenne, Patrice and Keblinski, Pawel, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 54, 2014-2020 (2011). (DOI: 10.1016/j.ijheatmasstransfer.2011.01.001) (abstract)
A hierarchical dislocation-grain boundary interaction model based on 3D discrete dislocation dynamics and molecular dynamics, Gao Yuan and Zhuang Zhuo and You XiaoChuan, SCIENCE CHINA-PHYSICS MECHANICS \& ASTRONOMY, 54, 625-632 (2011). (DOI: 10.1007/s11433-011-4298-9) (abstract)
Nanoindentation size effect in single-crystal nanoparticles and thin films: A comparative experimental and simulation study, Mordehai, Dan and Kazakevich, Michael and Srolovitz, David J. and Rabkin, Eugen, ACTA MATERIALIA, 59, 2309-2321 (2011). (DOI: 10.1016/j.actamat.2010.12.027) (abstract)
Repulsive force vs. source number: Competing mechanisms in the yield of twinned gold nanowires of finite length, Guo, Xu and Xia, Yuzhi, ACTA MATERIALIA, 59, 2350-2357 (2011). (DOI: 10.1016/j.actamat.2010.12.031) (abstract)
Implementing molecular dynamics on hybrid high performance computers - short range forces, Brown, W. Michael and Wang, Peng and Plimpton, Steven J. and Tharrington, Arnold N., COMPUTER PHYSICS COMMUNICATIONS, 182, 898-911 (2011). (DOI: 10.1016/j.cpc.2010.12.021) (abstract)
Molecular dynamics based cohesive zone law for describing Al-SiC interface mechanics, Dandekar, Chinmaya R. and Shin, Yung C., COMPOSITES PART A-APPLIED SCIENCE AND MANUFACTURING, 42, 355-363 (2011). (DOI: 10.1016/j.compositesa.2010.12.005) (abstract)
Friction of water slipping in carbon nanotubes, Ma, Ming D. and Shen, Luming and Sheridan, John and Liu, Jefferson Zhe and Chen, Chao and Zheng, Quanshui, PHYSICAL REVIEW E, 83, (2011). (DOI: 10.1103/PhysRevE.83.036316) (abstract)
Molecular Motion of Amorphous Silicone Polymers, Shemella, Philip T. and Laino, Teodoro and Fritz, Oliver and Curioni, Alessandro, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 2831-2835 (2011). (DOI: 10.1021/jp111318d) (abstract)
Molecular dynamics simulations of shock waves in oriented nitromethane single crystals, He, Lan and Sewell, Thomas D. and Thompson, Donald L., JOURNAL OF CHEMICAL PHYSICS, 134, (2011). (DOI: 10.1063/1.3561397) (abstract)
Theoretical investigations of candidate crystal structures for beta-carbonic acid, Reddy, Sandeep Kumar and Kulkarni, Chidambar H. and Balasubramanian, Sundaram, JOURNAL OF CHEMICAL PHYSICS, 134, (2011). (DOI: 10.1063/1.3567307) (abstract)
Molecular dynamics study of the adhesion of Cu/SiO(2) interfaces using a variable-charge interatomic potential, Shan, Tzu-Ray and Devine, Bryce D. and Phillpot, Simon R. and Sinnott, Susan B., PHYSICAL REVIEW B, 83, (2011). (DOI: 10.1103/PhysRevB.83.115327) (abstract)
Electrolyte Effects in a Model System for Mesoporous Carbon Electrodes, Wander, Matthew C. F. and Shuford, Kevin L., JOURNAL OF PHYSICAL CHEMISTRY C, 115, 4904-4908 (2011). (DOI: 10.1021/jp1089068) (abstract)
Effect of Polymer Architecture and Ionic Aggregation on the Scattering Peak in Model Ionomers, Hall, Lisa M. and Stevens, Mark J. and Frischknecht, Amalie L., PHYSICAL REVIEW LETTERS, 106, (2011). (DOI: 10.1103/PhysRevLett.106.127801) (abstract)
Deformation behavior of bulk and nanostructured metallic glasses studied via molecular dynamics simulations, Sopu, D. and Ritter, Y. and Gleiter, H. and Albe, K., PHYSICAL REVIEW B, 83, (2011). (DOI: 10.1103/PhysRevB.83.100202) (abstract)
Growth Pathway and Precursor States in Single Lamellar Crystallization: MD Simulations, Luo, Chuanfu and Sommer, Jens-Uwe, MACROMOLECULES, 44, 1523-1529 (2011). (DOI: 10.1021/ma102380m) (abstract)
Characterization of polymer-fullerene mixtures for organic photovoltaics by systematically coarse-grained molecular simulations, Huang, David M. and Moule, Adam J. and Faller, Roland, FLUID PHASE EQUILIBRIA, 302, 21-25 (2011). (DOI: 10.1016/j.fluid.2010.07.025) (abstract)
Simulations of copper single crystals subjected to rapid shear, Higginbotham, Andrew and Bringa, Eduardo M. and Marian, Jaime and Park, Nigel and Suggit, Matthew and Wark, Justin S., JOURNAL OF APPLIED PHYSICS, 109, (2011). (DOI: 10.1063/1.3560912) (abstract)
Deformation mechanisms in silicon nanoparticles, Zhang, Ning and Deng, Qian and Hong, Yu and Xiong, Liming and Li, Shi and Strasberg, Matthew and Yin, Weiqi and Zou, Yongjie and Taylor, Curtis R. and Sawyer, Gregory and Chen, Youping, JOURNAL OF APPLIED PHYSICS, 109, (2011). (DOI: 10.1063/1.3552985) (abstract)
Effects of vacancy defects on thermal conductivity in crystalline silicon: A nonequilibrium molecular dynamics study, Lee, Yongjin and Lee, Sangheon and Hwang, Gyeong S., PHYSICAL REVIEW B, 83, (2011). (DOI: 10.1103/PhysRevB.83.125202) (abstract)
Strain engineering of thermal conductivity in graphene sheets and nanoribbons: a demonstration of magic flexibility, Wei, Ning and Xu, Lanqing and Wang, Hui-Qiong and Zheng, Jin-Cheng, NANOTECHNOLOGY, 22, (2011). (DOI: 10.1088/0957-4484/22/10/105705) (abstract)
Overlapping fragments method for electronic structure calculation of large systems, Vukmirovic, Nenad and Wang, Lin-Wang, JOURNAL OF CHEMICAL PHYSICS, 134, (2011). (DOI: 10.1063/1.3560956) (abstract)
Low Frequency Vibrational Modes of Room Temperature Ionic Liquids, Sarangi, S. S. and Reddy, S. K. and Balasubramanian, S., JOURNAL OF PHYSICAL CHEMISTRY B, 115, 1874-1880 (2011). (DOI: 10.1021/jp111420q) (abstract)
A Single-Component Silicon Quasicrystal, Johnston, Jessica C. and Phippen, Spencer and Molinero, Valeria, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2, 384-388 (2011). (DOI: 10.1021/jz101706k) (abstract)
DNA-CNT Interactions and Gating Mechanism Using MD and DFT, Bobadilla, Alfredo D. and Seminario, Jorge M., JOURNAL OF PHYSICAL CHEMISTRY C, 115, 3466-3474 (2011). (DOI: 10.1021/jp110155z) (abstract)
Silica molecular dynamic force fields-A practical assessment, Soules, Thomas F. and Gilmer, George H. and Matthews, Manyalibo J. and Stolken, James S. and Feit, Michael D., JOURNAL OF NON-CRYSTALLINE SOLIDS, 357, 1564-1573 (2011). (DOI: 10.1016/j.jnoncrysol.2011.01.009) (abstract)
Composition and strain of Ge domes on Si(001) close to the dome/susbtrate interface, Katcho, N. A. and Richard, M. -I. and Proietti, M. G. and Renevier, H. and Leclere, C. and Favre-Nicolin, V. and Zhang, J. J. and Bauer, G., EPL, 93, (2011). (DOI: 10.1209/0295-5075/93/66004) (abstract)
Atomistic Structure of Monomolecular Surface Layer Self-Assemblies: Toward Functionalized Nanostructures, Horejs, Christine and Gollner, Harald and Pum, Dietmar and Sleytr, Uwe B. and Peterlik, Herwig and Jungbauer, Alois and Tscheliessnig, Rupert, ACS NANO, 5, 2288-2297 (2011). (DOI: 10.1021/nn1035729) (abstract)
Interfacial properties and morphologies of graphene-graphane composite sheets, Reddy, C. D. and Cheng, Q. H. and Shenoy, V. B. and Zhang, Y. W., JOURNAL OF APPLIED PHYSICS, 109, (2011). (DOI: 10.1063/1.3555612) (abstract)
Quantitative results for square gradient models of fluids, Kong, Ling-Ti and Vriesinga, Dan and Denniston, Colin, EPL, 93, (2011). (DOI: 10.1209/0295-5075/93/50004) (abstract)
Wetting of Liquid Iron in Carbon Nanotubes and on Graphene Sheets: A Molecular Dynamics Study, Gao Yu-Feng and Yang Yang and Sun De-Yan, CHINESE PHYSICS LETTERS, 28, (2011). (DOI: 10.1088/0256-307X/28/3/036102) (abstract)
Molecular Dynamics Simulation of Structure II Clathrate Hydrates of Xenon and Large Hydrocarbon Guest Molecules, Niya, H. Erfan and Modarress, H. and Zaminpayma, E., JOURNAL OF CLUSTER SCIENCE, 22, 11-30 (2011). (DOI: 10.1007/s10876-011-0358-6) (abstract)
Molecular dynamics simulation study of the effect of grain size on the deformation behavior of nanocrystalline body-centered cubic iron, Jeon, Jong Bae and Lee, Byeong-Joo and Chang, Young Won, SCRIPTA MATERIALIA, 64, 494-497 (2011). (DOI: 10.1016/j.scriptamat.2010.11.019) (abstract)
Parallel-vector algorithms for particle simulations on shared-memory multiprocessors, Nishiura, Daisuke and Sakaguchi, Hide, JOURNAL OF COMPUTATIONAL PHYSICS, 230, 1923-1938 (2011). (DOI: 10.1016/j.jcp.2010.11.040) (abstract)
Temperature sensitivity of void nucleation and growth parameters for single crystal copper: a molecular dynamics study, Rawat, S. and Warrier, M. and Chaturvedi, S. and Chavan, V. M., MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 19, (2011). (DOI: 10.1088/0965-0393/19/2/025007) (abstract)
Direct and quantitative comparison of pixelated density profiles with high-resolution X-ray reflectivity data, Fenter, P. and Lee, S. S. and Skelton, A. A. and Cummings, P. T., JOURNAL OF SYNCHROTRON RADIATION, 18, 257-265 (2011). (DOI: 10.1107/S0909049510040422) (abstract)
Efficiency of linked cell algorithms, Welling, Ulrich and Germano, Guido, COMPUTER PHYSICS COMMUNICATIONS, 182, 611-615 (2011). (DOI: 10.1016/j.cpc.2010.11.002) (abstract)
Atomistic simulations of dislocation-precipitate interactions emphasize importance of cross-slip, Singh, C. V. and Mateos, A. J. and Warner, D. H., SCRIPTA MATERIALIA, 64, 398-401 (2011). (DOI: 10.1016/j.scriptamat.2010.10.041) (abstract)
Influence of Nanorod Inclusions on Structure and Primitive Path Network of Polymer Nanocomposites at Equilibrium and Under Deformation, Toepperwein, Gregory N. and Karayiannis, Nikos Ch. and Riggleman, Robert A. and Kroeger, Martin and de Pablo, Juan J., MACROMOLECULES, 44, 1034-1045 (2011). (DOI: 10.1021/ma102741r) (abstract)
An improved coarse-grained model of solvation and the hydrophobic effect, Varilly, Patrick and Patel, Amish J. and Chandler, David, JOURNAL OF CHEMICAL PHYSICS, 134, (2011). (DOI: 10.1063/1.3532939) (abstract)
Nanoscale Self-Organization Using Standing Surface Acoustic Waves, Taillan, Christophe and Combe, Nicolas and Morillo, Joseph, PHYSICAL REVIEW LETTERS, 106, (2011). (DOI: 10.1103/PhysRevLett.106.076102) (abstract)
Spherical shock-wave propagation in three-dimensional granular packings, Xue, Kun and Bai, Chun-Hua, PHYSICAL REVIEW E, 83, (2011). (DOI: 10.1103/PhysRevE.83.021305) (abstract)
Surface structure and properties of functionalized nanodiamonds: a first-principles study, Datta, Aditi and Kirca, Mesut and Fu, Yao and To, Albert C., NANOTECHNOLOGY, 22, (2011). (DOI: 10.1088/0957-4484/22/6/065706) (abstract)
Simulations of the Quartz(10(1)over-bar1)/Water Interface: A Comparison of Classical Force Fields, Ab Initio Molecular Dynamics, and X-ray Reflectivity Experiments, Skelton, A. A. and Fenter, P. and Kubicki, J. D. and Wesolowski, D. J. and Cummings, P. T., JOURNAL OF PHYSICAL CHEMISTRY C, 115, 2076-2088 (2011). (DOI: 10.1021/jp109446d) (abstract)
Reorientation mechanisms and pseudoelasticity in iron nanowires, Zhu, Jianwei and Shi, Daning, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 44, (2011). (DOI: 10.1088/0022-3727/44/5/055404) (abstract)
Effect of porosity on the interface behavior of an Al(2)O(3)-aluminum composite: A molecular dynamics study, Dandekar, Chinmaya R. and Shin, Yung C., COMPOSITES SCIENCE AND TECHNOLOGY, 71, 350-356 (2011). (DOI: 10.1016/j.compscitech.2010.11.029) (abstract)
Local and Bulk Hydration of Zwitterionic Glycine and its Analogues through Molecular Simulations, White, Andrew and Jiang, Shaoyi, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 660-667 (2011). (DOI: 10.1021/jp1067654) (abstract)
Structural Stability and Transformation of Pt-Ru Bimetallic Nano Clusters: A Study of Modified Embedded Atom Method, Liu, H. B. and Sosa, E. and Carbajal-De la Torre, G. and Espinosa-Medina, M. A., JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 8, 201-206 (2011). (DOI: 10.1166/jctn.2011.1677) (abstract)
Multiscale computer modeling of gas-phase synthesis of metal nanoparticles, Gel'chinskii, B. R. and Vorontsov, A. S. and Korenchenko, A. E. and Leont'ev, L. I., DOKLADY PHYSICAL CHEMISTRY, 436, 15-18 (2011). (DOI: 10.1134/S0012501611020011) (abstract)
Effect of Growth Orientation and Diameter on the Elasticity of GaN Nanowires. A Combined in Situ TEM and Atomistic Modeling Investigation, Bernal, Rodrigo A. and Agrawal, Ravi and Peng, Bei and Bertness, Kristine A. and Sanford, Norman A. and Davydov, Albert V. and Espinosa, Horacio D., NANO LETTERS, 11, 548-555 (2011). (DOI: 10.1021/nl103450e) (abstract)
Significant Reduction of Thermal Conductivity in Si/Ge Core-Shell Nanowires, Hu, Ming and Giapis, Konstantinos P. and Goicochea, Javier V. and Zhang, Xiaoliang and Poulikakos, Dimos, NANO LETTERS, 11, 618-623 (2011). (DOI: 10.1021/nl103718a) (abstract)
A molecular dynamics simulation of TiN film growth on TiN(001), Xu, Z. H. and Yuan, L. and Shan, D. B. and Guo, B., COMPUTATIONAL MATERIALS SCIENCE, 50, 1432-1436 (2011). (DOI: 10.1016/j.commatsci.2010.11.030) (abstract)
Structure of Si/Ge nanoclusters: Kinetics and thermodynamics, Harjunmaa, Ari and Nordlund, Kai and Stukowski, Alexander, COMPUTATIONAL MATERIALS SCIENCE, 50, 1504-1508 (2011). (DOI: 10.1016/j.commatsci.2010.12.007) (abstract)
A Nanoscale Study of Dislocation Nucleation at the Crack Tip in the Nickel-Hydrogen System, Solanki, K. N. and Ward, D. K. and Bammann, D. J., METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 42A, 340-347 (2011). (DOI: 10.1007/s11661-010-0451-8) (abstract)
Suggestions to the cohesive traction-separation law from atomistic simulations, Krull, Heiko and Yuan, Huang, ENGINEERING FRACTURE MECHANICS, 78, 525-533 (2011). (DOI: 10.1016/j.engfracmech.2009.12.014) (abstract)
Growth and collapse of nanovoids in tantalum monocrystals, Tang, Yizhe and Bringa, Eduardo M. and Remington, Bruce A. and Meyers, Marc A., ACTA MATERIALIA, 59, 1354-1372 (2011). (DOI: 10.1016/j.actamat.2010.11.001) (abstract)
Intrinsic shear strength of metallic glass, Cheng, Y. Q. and Ma, E., ACTA MATERIALIA, 59, 1800-1807 (2011). (DOI: 10.1016/j.actamat.2010.11.046) (abstract)
Adsorption and diffusion of argon in disordered nanoporous carbons, Palmer, Jeremy C. and Moore, Joshua D. and Brennan, John K. and Gubbins, Keith E., ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, 17, 189-199 (2011). (DOI: 10.1007/s10450-010-9308-0) (abstract)
Methane adsorption in PIM-1, Larsen, Gregory S. and Lin, Ping and Siperstein, Flor R. and Colina, Coray M., ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, 17, 21-26 (2011). (DOI: 10.1007/s10450-010-9281-7) (abstract)
A force field for dynamic Cu-BTC metal-organic framework, Zhao, Lei and Yang, Qingyuan and Ma, Qintian and Zhong, Chongli and Mi, Jianguo and Liu, Dahuan, JOURNAL OF MOLECULAR MODELING, 17, 227-234 (2011). (DOI: 10.1007/s00894-010-0720-x) (abstract)
Molecular dynamics study of thermal transport in GaAs-self-assembly monolayer-GaAs junctions with ab initio characterization of thiol-GaAs bonds, Luo, Tengfei and Lloyd, John R., JOURNAL OF APPLIED PHYSICS, 109, (2011). (DOI: 10.1063/1.3530685) (abstract)
Nonreactive wetting kinetics of binary alloys: A molecular dynamics study, Benhassine, M. and Saiz, E. and Tomsia, A. P. and De Coninck, J., ACTA MATERIALIA, 59, 1087-1094 (2011). (DOI: 10.1016/j.actamat.2010.10.039) (abstract)
An improved version of the Green's function molecular dynamics method, Kong, Ling Ti and Denniston, Colin and Mueser, Martin H., COMPUTER PHYSICS COMMUNICATIONS, 182, 540-541 (2011). (DOI: 10.1016/j.cpc.2010.10.006) (abstract)
Large-Scale, Long-Term Nonadiabatic Electron Molecular Dynamics for Describing Material Properties and Phenomena in Extreme Environments, Jaramillo-Botero, Andres and Su, Julius and Qi, An and Goddard, III, William A., JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 497-512 (2011). (DOI: 10.1002/jcc.21637) (abstract)
Ligament and joint sizes govern softening in nanoporous aluminum, To, A. C. and Tao, J. and Kirca, M. and Schalk, L., APPLIED PHYSICS LETTERS, 98, (2011). (DOI: 10.1063/1.3549858) (abstract)
Molecular dynamics characterization of the contact between clean metallic surfaces with nanoscale asperities, Kim, Hojin and Strachan, Alejandro, PHYSICAL REVIEW B, 83, (2011). (DOI: 10.1103/PhysRevB.83.024108) (abstract)
Vibration promotes heat welding of single-walled carbon nanotubes, Piper, N. M. and Fu, Y. and Tao, J. and Yang, X. and To, A. C., CHEMICAL PHYSICS LETTERS, 502, 231-234 (2011). (DOI: 10.1016/j.cplett.2010.12.068) (abstract)
Binding of deposited gold clusters to thiol self-assembled monolayers on Au(111) surfaces, Costelle, Leila and Jaervi, Tommi T. and Raeisaenen, Minna T. and Tuboltsev, Vladimir and Raisanen, Jyrki, APPLIED PHYSICS LETTERS, 98, (2011). (DOI: 10.1063/1.3548862) (abstract)
Strain dependence of thermal conductivity of 0001-oriented GaN nanowires, Jung, Kwangsub and Cho, Maenghyo and Zhou, Min, APPLIED PHYSICS LETTERS, 98, (2011). (DOI: 10.1063/1.3549691) (abstract)
Modeling initial stage of phenolic pyrolysis: Graphitic precursor formation and interfacial effects, Desai, Tapan G. and Lawson, John W. and Keblinski, Pawel, POLYMER, 52, 577-585 (2011). (DOI: 10.1016/j.polymer.2010.11.018) (abstract)
An Iterative Method for Producing Equilibrated Symmetric Three-Arm Star Polymer Melts in Molecular Dynamics, Subramanian, Gopinath, MACROMOLECULAR THEORY AND SIMULATIONS, 20, 46-53 (2011). (DOI: 10.1002/mats.201000062) (abstract)
Molecular Dynamics Simulations of the Interfacial and Structural Properties of Dimethyldodecylamine-N-Oxide Micelles, Lorenz, Christian D. and Hsieh, Chien-Ming and Dreiss, Cecile A. and Lawrence, M. Jayne, LANGMUIR, 27, 546-553 (2011). (DOI: 10.1021/la1031416) (abstract)
Brownian Dynamics Simulations on the Self-Assembly Behavior of AB Hybrid Dendritic-Star Copolymers, Georgiadis, Costas and Moultos, Othonas and Gergidis, Leonidas N. and Vlahos, Costas, LANGMUIR, 27, 835-842 (2011). (DOI: 10.1021/la104188q) (abstract)
Influence of hydrogen functionalization on thermal conductivity of graphene: Nonequilibrium molecular dynamics simulations, Chien, Shih-Kai and Yang, Yue-Tzu and Chen, Cha'o-Kuang, APPLIED PHYSICS LETTERS, 98, (2011). (DOI: 10.1063/1.3543622) (abstract)
A Coarse-Grained Model of DNA with Explicit Solvation by Water and Ions, DeMille, Robert C. and Cheatham, III, Thomas E. and Molinero, Valeria, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 132-142 (2011). (DOI: 10.1021/jp107028n) (abstract)
Structural Characterization of a Polymer of Intrinsic Microporosity: X-ray Scattering with Interpretation Enhanced by Molecular Dynamics Simulations, McDermott, Amanda G. and Larsen, Gregory S. and Budd, Peter M. and Colina, Coray M. and Runt, James, MACROMOLECULES, 44, 14-16 (2011). (DOI: 10.1021/ma1024945) (abstract)
Universality in Nonlinear Elasticity of Biological and Polymeric Networks and Gels, Dobrynin, Andrey V. and Carrillo, Jan-Michael Y., MACROMOLECULES, 44, 140-146 (2011). (DOI: 10.1021/ma102154u) (abstract)
fTerahertz normal mode relaxation in pentaerythritol tetranitrate, Pereverzev, Andrey and Sewell, Thomas D., JOURNAL OF CHEMICAL PHYSICS, 134, (2011). (DOI: 10.1063/1.3518423) (abstract)
Coarse-Graining of Chain Models in Dissipative Particle Dynamics Simulations, Spaeth, Justin R. and Dale, Todd and Kevrekidis, Ioannis G. and Panagiotopoulos, Athanassios Z., INDUSTRIAL \& ENGINEERING CHEMISTRY RESEARCH, 50, 69-77 (2011). (DOI: 10.1021/ie100337r) (abstract)
Mechanical properties of graphene under shear deformation, Min, K. and Aluru, N. R., APPLIED PHYSICS LETTERS, 98, (2011). (DOI: 10.1063/1.3534787) (abstract)
Nature and interrelations of fast dynamic properties in a coarse-grained glass-forming polymer melt, Simmons, David S. and Douglas, Jack F., SOFT MATTER, 7, 11010-11020 (2011). (DOI: 10.1039/c1sm06189e) (abstract)
Thermal conduction and rectification in few-layer graphene Y Junctions, Zhang, Gang and Zhang, Haishuo, NANOSCALE, 3, 4604-4607 (2011). (DOI: 10.1039/c1nr10945f) (abstract)
Is it cubic? Ice crystallization from deeply supercooled water, Moore, Emily B. and Molinero, Valeria, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 20008-20016 (2011). (DOI: 10.1039/c1cp22022e) (abstract)
Molecular dynamics simulation of oxygen diffusion in dry and water-containing brown coal, Zhang, Zhiqiang and Yan, Kefeng, MOLECULAR PHYSICS, 109, 2367-2374 (2011). (DOI: 10.1080/00268976.2011.611826) (abstract)
Investigation of anisotropic thermal conductivity of uniaxial and biaxial Gay-Berne particles with molecular dynamics simulation, Yildirim, Ahmet and Eroglu, Erol and Yilmaz, Suleyman, MOLECULAR SIMULATION, 37, 1179-1185 (2011). (DOI: 10.1080/08927022.2011.589051) (abstract)
A molecular dynamics study of the mechanical properties of graphene nanoribbon-embedded gold composites, Chien, Shih-Kai and Yang, Yue-Tzu and Chen, Cha'o-Kuang, NANOSCALE, 3, 4307-4313 (2011). (DOI: 10.1039/c1nr10664c) (abstract)
Flow-induced dynamics of carbon nanotubes, Chen, Chao and Xu, Zhiping, NANOSCALE, 3, 4383-4388 (2011). (DOI: 10.1039/c1nr10641d) (abstract)
Phase behaviour and dynamics in primitive models of molecular ionic liquids, Ganzenmueller, G. C. and Camp, P. J., CONDENSED MATTER PHYSICS, 14, (2011). (DOI: 10.5488/CMP.14.33602) (abstract)
Diffusion of small penetrant molecules in polybutadienes, Ismail, Ahmed E. and Pierce, Flint and Grest, Gary S., MOLECULAR PHYSICS, 109, 2025-2033 (2011). (DOI: 10.1080/00268976.2011.608085) (abstract)
Raft registration across bilayers in a molecularly detailed model, Pantano, Diego A. and Moore, Preston B. and Klein, Michael L. and Discher, Dennis E., SOFT MATTER, 7, 8182-8191 (2011). (DOI: 10.1039/c1sm05490b) (abstract)
Soft elastic surfaces as a platform for particle self-assembly, Saric, Andela and Cacciuto, Angelo, SOFT MATTER, 7, 8324-8329 (2011). (DOI: 10.1039/c1sm05773a) (abstract)
Slip boundary conditions based on molecular kinetic theory: The critical shear stress and the energy dissipation at the liquid-solid interface, Wang, Feng-Chao and Zhao, Ya-Pu, SOFT MATTER, 7, 8628-8634 (2011). (DOI: 10.1039/c1sm05543g) (abstract)
Molecular dynamics simulations of thermal transport in porous nanotube network structures, Varshney, Vikas and Roy, Ajit K. and Froudakis, George and Farmer, Barry L., NANOSCALE, 3, 3679-3684 (2011). (DOI: 10.1039/c1nr10331h) (abstract)
The role of disorder on the electronic structure of conjugated polymers. The case of poly-2,5-bis(phenylethynyl)-1,3,4-thiadiazole, Granadino-Roldan, J. M. and Vukmirovic, Nenad and Fernandez-Gomez, M. and Wang, Lin-Wang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 14500-14509 (2011). (DOI: 10.1039/c1cp20329k) (abstract)
Polymer-nanoparticle interfacial behavior revisited: A molecular dynamics study, Liu, Jun and Wu, Yan and Shen, Jianxiang and Gao, Yangyang and Zhang, Liqun and Cao, Dapeng, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 13058-13069 (2011). (DOI: 10.1039/c0cp02952a) (abstract)
MULTISCALE ANALYSIS OF STOCHASTIC FLUCTUATIONS OF DYNAMIC YIELD OF MAGNETORHEOLOGICAL FLUIDS, Peng, Yong-Bo and Li, Jie, INTERNATIONAL JOURNAL FOR MULTISCALE COMPUTATIONAL ENGINEERING, 9, 175-191 (2011). (DOI: 10.4028/www.scientific.net/KEM.465.65) (abstract)
Denoising methods for thermomechanical decomposition for quasi-equilibrium molecular dynamics simulations, To, Albert C. and Fu, Yao and Liu, Wing Kam, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 200, 1979-1992 (2011). (DOI: 10.1016/j.cma.2011.03.004) (abstract)
Atomistic mechanism of grain boundary sliding with the example of a large-angle boundary Sigma=5. Molecular dynamics calculation, Dmitriev, A. I. and Nikonov, A. Yu. and Psakhie, S. G., PHYSICAL MESOMECHANICS, 14, 24-31 (2011). (DOI: 10.1016/j.physme.2011.04.004) (abstract)
Permeation of nanocrystals across lipid membranes, Song, Bo and Yuan, Huajun and Jameson, Cynthia J. and Murad, Sohail, MOLECULAR PHYSICS, 109, 1511-1526 (2011). (DOI: 10.1080/00268976.2011.569511) (abstract)
Thermal conductivity and thermal boundary resistance of nanostructures, Termentzidis, Konstantinos and Parasuraman, Jayalakshmi and Da Cruz, Carolina Abs and Merabia, Samy and Angelescu, Dan and Marty, Frederic and Bourouina, Tarik and Kleber, Xavier and Chantrenne, Patrice and Basset, Philippe, NANOSCALE RESEARCH LETTERS, 6, 393-395 (2011). (DOI: 10.1186/1556-276X-6-288) (abstract)
Molecular dynamic simulation of dicarboxylic acid coated aqueous aerosol: structure and processing of water vapor, Ma, Xiaofei and Chakraborty, Purnendu and Henz, Brian J. and Zachariah, Michael R., PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 9374-9384 (2011). (DOI: 10.1039/c0cp01923b) (abstract)
Equilibrium chain exchange kinetics in block copolymer micelle solutions by dissipative particle dynamics simulations, Li, Zhenlong and Dormidontova, Elena E., SOFT MATTER, 7, 4179-4188 (2011). (DOI: 10.1039/c0sm01443e) (abstract)
Shock-wave induced damage in lipid bilayers: a dissipative particle dynamics simulation study, Ganzenmueller, G. C. and Hiermaier, S. and Steinhauser, M. O., SOFT MATTER, 7, 4307-4317 (2011). (DOI: 10.1039/c0sm01296c) (abstract)
Self-folding and aggregation of amyloid nanofibrils, Paparcone, Raffaella and Cranford, Steven W. and Buehler, Markus J., NANOSCALE, 3, 1748-1755 (2011). (DOI: 10.1039/c0nr00840k) (abstract)
Effect of Topological Defects on Buckling Behavior of Single-walled Carbon Nanotube, Ranjbartoreh, Ali Reza and Wang, Guoxiu, NANOSCALE RESEARCH LETTERS, 6, (2011). (DOI: 10.1007/s11671-010-9776-x) (abstract)
The importance of polarisability in the modelling of solubility: quantifying the effect of charged co-solutes on the solubility of small non-polar solutes, Docherty, Hugh and Dyer, Peter J. and Cummings, Peter T., MOLECULAR SIMULATION, 37, 299-309 (2011). (DOI: 10.1080/08927022.2011.553225) (abstract)
BAYESIAN INFERENCE OF ATOMIC DIFFUSIVITY IN A BINARY NI/AL SYSTEM BASED ON MOLECULAR DYNAMICS, Rizzi, F. and Salloum, M. and Marzouk, Y. M. and Xu, R. -G. and Falk, M. L. and Weihs, T. P. and Fritz, G. and Knio, O. M., MULTISCALE MODELING \& SIMULATION, 9, 486-512 (2011). (DOI: 10.1137/10080590X) (abstract)
Energy barriers associated with slip-twin interactions, Ezaz, Tawhid and Sangid, Michael D. and Sehitoglu, Huseyin, PHILOSOPHICAL MAGAZINE, 91, 1464-1488 (2011). (DOI: 10.1080/14786435.2010.541166) (abstract)
The key role of nanoscale surface facets on the mechanical strength and failure of wurtzite and periodically twinned zinc-blende nanowires, Grantab, Rassin and Shenoy, Vivek B., PHILOSOPHICAL MAGAZINE LETTERS, 91, 280-286 (2011). (DOI: 10.1080/09500839.2011.558859) (abstract)
Aggregation of superparamagnetic colloids in magnetic fields: the quest for the equilibrium state, Andreu, Jordi S. and Camacho, Juan and Faraudo, Jordi, SOFT MATTER, 7, 2336-2339 (2011). (DOI: 10.1039/c0sm01424a) (abstract)
Molecular dynamics simulations of bottlebrush macromolecules in two dimensional polymeric melts under flow conditions, Carrillo, Jan-Michael Y. and Sheiko, Sergei S. and Dobrynin, Andrey V., SOFT MATTER, 7, 2805-2811 (2011). (DOI: 10.1039/c0sm01165g) (abstract)
Molecular Dynamics Modeling of Uranyl Ion Adsorption onto the Basal Surfaces of Kaolinite, Liu Xiao-Yu and Li Chun and Tian Wen-Yu and Chen Tao and Wang Lu-Hua and Zheng Zhong and Zhu Jian-Bo and Sun Mao and Liu Chun-Li, ACTA PHYSICO-CHIMICA SINICA, 27, 59-64 (2011). (DOI: ) (abstract)
End grafted polymer nanoparticles in a polymeric matrix: Effect of coverage and curvature, Kalb, Joshua and Dukes, Douglas and Kumar, Sanat K. and Hoy, Robert S. and Grest, Gary S., SOFT MATTER, 7, 1418-1425 (2011). (DOI: 10.1039/c0sm00725k) (abstract)
Particle self-assembly on soft elastic shells, Saric, Andela and Cacciuto, Angelo, SOFT MATTER, 7, 1874-1878 (2011). (DOI: 10.1039/c0sm01143f) (abstract)
Adsorption mechanism of single amino acid and surfactant molecules to Au {111} surfaces in aqueous solution: design rules for metal-binding molecules, Feng, Jie and Pandey, Ras B. and Berry, Rajiv J. and Farmer, Barry L. and Naik, Rajesh R. and Heinz, Hendrik, SOFT MATTER, 7, 2113-2120 (2011). (DOI: 10.1039/c0sm01118e) (abstract)
Molecular dynamics simulations of ionic liquid-vapour interfaces: effect of cation symmetry on structure at the interface, Sarangi, S. S. and Raju, S. G. and Balasubramanian, S., PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 2714-2722 (2011). (DOI: 10.1039/c0cp01272f) (abstract)
Structure and dynamics in brown coal matrix during moisture removal process by molecular dynamics simulation, Zhang, Zhiqiang, MOLECULAR PHYSICS, 109, 447-455 (2011). (DOI: 10.1080/00268976.2010.528055) (abstract)
Nanoscale carbon particles and the stability of lipid bilayers, Jusufi, Arben and DeVane, Russell H. and Shinoda, Wataru and Klein, Michael L., SOFT MATTER, 7, 1139-1146 (2011). (DOI: 10.1039/c0sm00963f) (abstract)
Modified analytical interatomic potential for a W-H system with defects, Li, Xiao-Chun and Shu, Xiaolin and Liu, Yi-Nan and Gao, F. and Lu, Guang-Hong, JOURNAL OF NUCLEAR MATERIALS, 408, 12-17 (2011). (DOI: 10.1016/j.jnucmat.2010.10.020) (abstract)
Solvation structure and dynamics for passivated Au nanoparticle in supercritical CO(2): A molecular dynamic simulation, Hu, Yao and Wu, Bin and Xu, Zhijun and Yang, Zhen and Yang, Xiaoning, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 353, 22-29 (2011). (DOI: 10.1016/j.jcis.2010.09.051) (abstract)
Automated protein structure modeling in CASP9 by I-TASSER pipeline combined with QUARK-based ab initio folding and FG-MD-based structure refinement, Xu, Dong and Zhang, Jian and Roy, Ambrish and Zhang, Yang, PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, 79, 147-160 (2011). (DOI: 10.1002/prot.23111) (abstract)
Non-linear response of dipolar colloidal gels to external fields, Ilg, Patrick and Del Gado, Emanuela, SOFT MATTER, 7, 163-171 (2011). (DOI: 10.1039/c0sm00592d) (abstract)
Coarse-grained force field for ionic surfactants, Shinoda, Wataru and DeVane, Russell and Klein, Michael L., SOFT MATTER, 7, 6178-6186 (2011). (DOI: 10.1039/c1sm05173c) (abstract)
Structural phase transitions and mechanical properties of binary ionic colloidal crystals at interfaces, Vernizzi, Graziano and Zhang, Dongsheng and de la Cruz, Monica Olvera, SOFT MATTER, 7, 6285-6293 (2011). (DOI: 10.1039/c0sm01554g) (abstract)
Energy of slip transmission and nucleation at grain boundaries, Sangid, Michael D. and Ezaz, Tawhid and Sehitoglu, Huseyin and Robertson, Ian M., ACTA MATERIALIA, 59, 283-296 (2011). (DOI: 10.1016/j.actamat.2010.09.032) (abstract)
Molecular dynamics study on the structure I clathrate-hydrate of methane plus ethane mixture, Erfan-Niya, Hamid and Modarress, Hamid and Zaminpayma, Esmaeil, ENERGY CONVERSION AND MANAGEMENT, 52, 523-531 (2011). (DOI: 10.1016/j.enconman.2010.07.027) (abstract)
Thermal conductivity reduction through isotope substitution in nanomaterials: predictions from an analytical classical model and nonequilibrium molecular dynamics simulations, Balasubramanian, Ganesh and Puri, Ishwar K. and Boehm, Michael C. and Leroy, Frederic, NANOSCALE, 3, 3714-3720 (2011). (DOI: 10.1039/c1nr10421g) (abstract)
A proper orthogonal decomposition for parametric study of the mechanical behavior of nanowires, Ko, Jin Hwan and Jung, Kwangsub and Kim, Seongseop and Kim, Wonbae and Cho, Maenghyo, JOURNAL OF MECHANICAL SCIENCE AND TECHNOLOGY, 25, 157-162 (2011). (DOI: 10.1007/s12206-010-1019-7) (abstract)
Simulations of the structure and dynamics of nanoparticle-based ionic liquids, Hong, Bingbing and Chremos, Alexandros and Panagiotopoulos, Athanassios Z., FARADAY DISCUSSIONS, 154, 29-40 (2011). (DOI: 10.1039/c1fd00076d) (abstract)
Spontaneous pattern of linear molecules in strongly confined spaces, Yue, Tongtao and Jiang, Guangfeng and Zhang, Xianren, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 12497-12505 (2011). (DOI: 10.1039/c0cp02949a) (abstract)
Thermodynamics of liquids: standard molar entropies and heat capacities of common solvents from 2PT molecular dynamics, Pascal, Tod A. and Lin, Shiang-Tai and Goddard, III, William A., PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 169-181 (2011). (DOI: 10.1039/c0cp01549k) (abstract)
Thermodynamic properties calculation for MgO-SiO(2) liquids using both empirical and first-principles molecular simulations, Zhang, Liqun, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 21009-21015 (2011). (DOI: 10.1039/c1cp22399b) (abstract)
A theoretical study of structure-solubility correlations of carbon dioxide in polymers containing ether and carbonyl groups, Xu, Mengjin and Chen, Jian and Zhang, Chen and Du, Zhongjie and Mi, Jianguo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 21084-21092 (2011). (DOI: 10.1039/c1cp22671a) (abstract)
Molecular dynamics simulation for insight into microscopic mechanism of polymer reinforcement, Liu, Jun and Wu, Sizhu and Zhang, Liqun and Wang, Wenchuan and Cao, Dapeng, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 518-529 (2011). (DOI: 10.1039/c0cp00297f) (abstract)
The role of molecular modeling in confined systems: impact and prospects, Gubbins, Keith E. and Liu, Ying-Chun and Moore, Joshua D. and Palmer, Jeremy C., PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 58-85 (2011). (DOI: 10.1039/c0cp01475c) (abstract)
Predicting Water Sorption and Volume Swelling in Dense Polymer Systems via Computer Simulation, Horstermann, H (Hoerstermann, Henning); Hentsehke, R (Hentsehke, Reinhard); Amkreutz, M (Amkreutz, Marc); Hoffmann, M (Hoffmann, Michael); Wirts-Rutters, M (Wirts-Ruetters, Martin), JOURNAL OF PHYSICAL CHEMISTRY B, 114 (51): 17013-17024 DEC 30 2010. (DOI: 10.1021/jp105210y) (abstract)
Parallel molecular dynamics simulation for protein sequences on PC-cluster and server, Butu, M (Butu, M.); Butu, A (Butu, A.), JOURNAL OF OPTOELECTRONICS AND ADVANCED MATERIALS, 12 (11): 2296-2300 NOV 2010. (abstract)
Dynamical properties of deeply undercooled and amorphous systems: Combined classical and ab initio molecular dynamics simulations approaches, Jakse, N (Jakse, Noel); Pasturel, A (Pasturel, Alain), COMPUTATIONAL MATERIALS SCIENCE, 49 (4): S272-S275 Suppl. 1 OCT 2010. (DOI: 10.1016/j.commatsci.2010.03.022) (abstract)
Molecular dynamics simulation of macromolecules using graphics processing unit, Xu, J (Xu, Ji); Ren, Y (Ren, Ying); Ge, W (Ge, Wei); Yu, XA (Yu, Xiang); Yang, XZ (Yang, Xiaozhen); Li, JH (Li, Jinghai), MOLECULAR SIMULATION, 36 (14): 1131-1140 2010. (DOI: 10.1080/08927022.2010.506512) (abstract)
MOLECULAR DYNAMICS SIMULATION OF NANOMETRIC CUTTING, Promyoo, R (Promyoo, Rapeepan); El-Mounayri, H (El-Mounayri, Hazim); Yang, XP (Yang, Xiaoping), MACHINING SCIENCE AND TECHNOLOGY, 14 (4): 423-439 2010. (DOI: 10.1080/10910344.2010.512852) (abstract)
Water Is the Key to Nonclassical Nucleation of Amorphous Calcium Carbonate, Raiteri, P (Raiteri, Paolo); Gale, JD (Gale, Julian D.), JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 132 (49): 17623-17634 DEC 15 2010. (DOI: 10.1021/ja108508k) (abstract)
Comparison of the Ewald and Wolf methods for modeling electrostatic interactions in nanowires, Gdoutos, EE (Gdoutos, Eleftherios E.); Agrawal, R (Agrawal, Ravi); Espinosa, HD (Espinosa, Horacio D.), INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN ENGINEERING, 84 (13): 1541-1551 DEC 24 2010. (DOI: 10.1002/nme.2948) (abstract)
Molecular Dynamics Simulations of Grafted Layers of Bottle-Brush Polyelectrolytes, Carrillo, JMY (Carrillo, Jan-Michael Y.); Dobrynin, AV (Dobrynin, Andrey V.), LANGMUIR, 26 (23): 18374-18381 DEC 7 2010. (DOI: 10.1021/la103229u) (abstract)
Experimental Validation of the Predicted Binding Site of Escherichia coli K1 Outer Membrane Protein A to Human Brain Microvascular Endothelial Cells IDENTIFICATION OF CRITICAL MUTATIONS THAT PREVENT E. COLI MENINGITIS, Pascal, TA (Pascal, Tod A.); Abrol, R (Abrol, Ravinder); Mittal, R (Mittal, Rahul); Wang, Y (Wang, Ying); Prasadarao, NV (Prasadarao, Nemani V.); Goddard, WA (Goddard, William A., III), JOURNAL OF BIOLOGICAL CHEMISTRY, 285 (48): 37753-37761 NOV 26 2010. (DOI: 10.1074/jbc.M110.122804) (abstract)
AtomSim: web-deployed atomistic dynamics simulator, Keith, JB (Keith, J. Brandon); Fennick, JR (Fennick, Jacob R.); Nelson, DR (Nelson, Daniel R.); Junkermeier, CE (Junkermeier, Chad E.); Lin, JYY (Lin, Jiao Y. Y.); Li, CW (Li, Chen W.); McKerns, MM (McKerns, Michael M.); Lewis, JP (Lewis, James P.); Fultz, B (Fultz, Brent), JOURNAL OF APPLIED CRYSTALLOGRAPHY, 43: 1553-1559 Part 6 DEC 2010. (DOI: 10.1107/S0021889810037209) (abstract)
Frequency and polarization dependence of thermal coupling between carbon nanotubes and SiO2, Ong, ZY (Ong, Zhun-Yong); Pop, E (Pop, Eric), JOURNAL OF APPLIED PHYSICS, 108 (10): Art. No. 103502 NOV 15 2010. (DOI: 10.1063/1.3484494) (abstract)
Structural, Electronic, and Thermoelectric Properties of BiSb Nanotubes, Lv, HY (Lv, H. Y.); Liu, HJ (Liu, H. J.); Pan, L (Pan, L.); Wen, YW (Wen, Y. W.); Tan, XJ (Tan, X. J.); Shi, J (Shi, J.); Tang, XF (Tang, X. F.), JOURNAL OF PHYSICAL CHEMISTRY C, 114 (49): 21234-21239 DEC 16 2010. (DOI: 10.1021/jp108231j) (abstract)
A Magnetically Controlled Molecular Nanocontainer as a Drug Delivery System: The Effects of Carbon Nanotube and Magnetic Nanoparticle Parameters from Monte Carlo Simulations, Panczyk, T (Panczyk, Tomasz); Warzocha, TP (Warzocha, Tomasz P.); Camp, PJ (Camp, Philip J.), JOURNAL OF PHYSICAL CHEMISTRY C, 114 (49): 21299-21308 DEC 16 2010. (DOI: 10.1021/jp1088405) (abstract)
Simulation of molecular dynamics of silver subcritical nuclei and crystal clusters during solidification, Jian, ZY (Jian ZengYun); Chen, J (Chen Ji); Chang, FE (Chang FangE); Zeng, Z (Zeng Zhao); He, T (He Tan); Jie, WQ (Jie WanQi), SCIENCE CHINA-TECHNOLOGICAL SCIENCES, 53 (12): 3203-3208 DEC 2010. (DOI: 10.1007/s11431-010-4171-5) (abstract)
Surface effect on the self-equilibrium state and size-dependent elasticity of FCC thin films, Kim, W (Kim, Wonbae); Cho, M (Cho, Maenghyo), MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 18 (8): Art. No. 085006 DEC 2010. (DOI: 10.1088/0965-0393/18/8/085006) (abstract)
Twist-enhanced stretchability of graphene nanoribbons: a molecular dynamics study, Li, Y (Li, Ying), JOURNAL OF PHYSICS D-APPLIED PHYSICS, 43 (49): Art. No. 495405 DEC 15 2010. (DOI: 10.1088/0022-3727/43/49/495405) (abstract)
Molecular dynamics simulations of supramolecular polymer rheology, Li, ZL (Li, Zhenlong); Djohari, H (Djohari, Hadrian); Dormidontova, EE (Dormidontova, Elena E.), JOURNAL OF CHEMICAL PHYSICS, 133 (18): Art. No. 184904 NOV 14 2010. (DOI: 10.1063/1.3498781) (abstract)
Sponge Behaviors of Functionalized Few-Walled Carbon Nanotubes, Jeon, IY (Jeon, In-Yup); Il Choi, J (Il Choi, Ji); Lee, SG (Lee, Seung Geol); Chae, HG (Chae, Han Gi); Jang, SS (Jang, Seung Soon); Kumar, S (Kumar, Satish); Baek, JB (Baek, Jong-Beom), JOURNAL OF PHYSICAL CHEMISTRY C, 114 (35): 14868-14875 SEP 9 2010. (DOI: 10.1021/jp105918a) (abstract)
CALIBRATION OF NANOCRYSTAL GRAIN BOUNDARY MODEL BASED ON POLYCRYSTAL PLASTICITY USING MOLECULAR DYNAMICS SIMULATIONS, Lee, S (Lee, Sangmin); Sundararaghavan, V (Sundararaghavan, Veera), INTERNATIONAL JOURNAL FOR MULTISCALE COMPUTATIONAL ENGINEERING, 8 (5): 509-522 2010. (abstract)
Prediction of hydrogen solubility in heavy hydrocarbons over a range of temperatures and pressures using molecular dynamics simulations, Yuan, HJ (Yuan, Huajun); Gosling, C (Gosling, Christopher); Kokayeff, P (Kokayeff, Peter); Murad, S (Murad, Sohail), FLUID PHASE EQUILIBRIA, 299 (1): 94-101 DEC 15 2010. (DOI: 10.1016/j.fluid.2010.09.010) (abstract)
Self-Assembly and Its Impact on Interfacial Charge Transfer in Carbon Nanotube/P3HT Solar Cells, Bernardi, M (Bernardi, Marco); Giulianini, M (Giulianini, Michele); Grossman, JC (Grossman, Jeffrey C.), ACS NANO, 4 (11): 6599-6606 NOV 2010. (DOI: 10.1021/nn1018297) (abstract)
String-like collective atomic motion in the interfacial dynamics of nanoparticles, Zhang, H (Zhang, Hao); Kalvapalle, P (Kalvapalle, Pranav); Douglas, JF (Douglas, Jack F.), SOFT MATTER, 6 (23): 5944-5955 2010. (DOI: 10.1039/c0sm00356e) (abstract)
Thermal conductivity and thermal rectification in carbon nanotubes with geometric variations of doped nitrogen Non-equilibrium molecular dynamics simulations, Chien, SK (Chien, Shih-Kai); Yang, YT (Yang, Yue-Tzu); Chen, CK (Chen, Cha'o-Kuang), PHYSICS LETTERS A, 374 (48): 4885-4889 NOV 1 2010. (DOI: 10.1016/j.physleta.2010.10.004) (abstract)
Simplified particulate model for coarse-grained hemodynamics simulations, Janoschek, F (Janoschek, F.); Toschi, F (Toschi, F.); Harting, J (Harting, J.), PHYSICAL REVIEW E, 82 (5): Art. No. 056710 Part 2 NOV 18 2010. (DOI: 10.1103/PhysRevE.82.056710) (abstract)
Dislocation mechanism of interface point defect migration, Kolluri, K (Kolluri, Kedarnath); Demkowicz, MJ (Demkowicz, Michael J.), PHYSICAL REVIEW B, 82 (19): Art. No. 193404 NOV 11 2010. (DOI: 10.1103/PhysRevB.82.193404) (abstract)
Molecular dynamics simulation of nanoscale liquid flows, Li, YX (Li, Yuxiu); Xu, JL (Xu, Jinliang); Li, DQ (Li, Dongqing), MICROFLUIDICS AND NANOFLUIDICS, 9 (6): 1011-1031 DEC 2010. (DOI: 10.1007/s10404-010-0612-5) (abstract)
Thermo-mechanical behavior of nano aluminum particles with oxide layers during melting, Puri, P (Puri, Puneesh); Yang, V (Yang, Vigor), JOURNAL OF NANOPARTICLE RESEARCH, 12 (8): 2989-3002 OCT 2010. (DOI: 10.1007/s11051-010-9889-2) (abstract)
Thermal boundary resistance from mode energy relaxation times: Case study of argon-like crystals by molecular dynamics, Rajabpour, A (Rajabpour, Ali); Volz, S (Volz, Sebastian), JOURNAL OF APPLIED PHYSICS, 108 (9): Art. No. 094324 NOV 1 2010. (DOI: 10.1063/1.3500526) (abstract)
Large Scale Molecular Dynamics Simulations of Vapor Phase Lubrication for MEMS, Lorenz, CD (Lorenz, Christian D.); Chandross, M (Chandross, Michael); Grest, GS (Grest, Gary S.), JOURNAL OF ADHESION SCIENCE AND TECHNOLOGY, 24 (15-16): 2453-2469 2010. (DOI: 10.1163/016942410X508163) (abstract)
Comment on "Pumping of Confined Water in Carbon Nanotubes by Rotation-Translation Coupling", Bonthuis, DJ (Bonthuis, D. J.); Falk, K (Falk, K.); Kaplan, CN (Kaplan, C. N.); Horinek, D (Horinek, D.); Berker, AN (Berker, A. N.); Bocquet, L (Bocquet, L.); Netz, RR (Netz, R. R.), PHYSICAL REVIEW LETTERS, 105 (20): Art. No. 209401 NOV 8 2010. (DOI: 10.1103/PhysRevLett.105.209401) (abstract)
Molecular dynamics simulation of fractal aggregate diffusion, Pranami, G (Pranami, Gaurav); Lamm, MH (Lamm, Monica H.); Vigil, RD (Vigil, R. Dennis), PHYSICAL REVIEW E, 82 (5): Art. No. 051402 Part 1 NOV 12 2010. (DOI: 10.1103/PhysRevE.82.051402) (abstract)
A comparative MD study of the local structure of polymer semiconductors P3HT and PBTTT, Do, K (Do, Khanh); Huang, DM (Huang, David M.); Faller, R (Faller, Roland); Moule, AJ (Moule, Adam J.), PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 12 (44): 14735-14739 2010. (DOI: 10.1039/c0cp00785d) (abstract)
Chains Are More Flexible Under Tension, Dobrynin, AV (Dobrynin, Andrey V.); Carrillo, JMY (Carrillo, Jan-Michael Y.); Rubinstein, M (Rubinstein, Michael), MACROMOLECULES, 43 (21): 9181-9190 NOV 9 2010. (DOI: 10.1021/ma101860t) (abstract)
Coarse-grained models to study dynamics of nanoscale biomolecules and their applications to the ribosome, Trylska, J (Trylska, Joanna), JOURNAL OF PHYSICS-CONDENSED MATTER, 22 (45): Art. No. 453101 NOV 17 2010. (DOI: 10.1088/0953-8984/22/45/453101) (abstract)
Thermal conductivity of GaAs/AlAs superlattices and the puzzle of interfaces, Termentzidis, K (Termentzidis, Konstantinos); Chantrenne, P (Chantrenne, Patrice); Duquesne, JY (Duquesne, Jean-Yves); Saci, A (Saci, Abdelhak), JOURNAL OF PHYSICS-CONDENSED MATTER, 22 (47): Art. No. 475001 DEC 1 2010. (DOI: 10.1088/0953-8984/22/47/475001) (abstract)
Structure and Dynamics of Tetrahalomethane Adsorption on (001) Surfaces of Graphite and alpha-Quartz, Leuty, GM (Leuty, Gary M.); Tsige, M (Tsige, Mesfin), JOURNAL OF PHYSICAL CHEMISTRY B, 114 (44): 13970-13981 NOV 11 2010. (DOI: 10.1021/jp1065049) (abstract)
Bioinspired noncovalently crosslinked "fuzzy" carbon nanotube bundles with superior toughness and strength, Bratzel, GH (Bratzel, Graham H.); Cranford, SW (Cranford, Steven W.); Espinosa, H (Espinosa, Horacio); Buehler, MJ (Buehler, Markus J.), JOURNAL OF MATERIALS CHEMISTRY, 20 (46): 10465-10474 2010. (DOI: 10.1039/c0jm01877e) (abstract)
A topology preserving method for generating equilibrated polymer melts in computer simulations, Subramanian, G (Subramanian, Gopinath), JOURNAL OF CHEMICAL PHYSICS, 133 (16): Art. No. 164902 OCT 28 2010. (DOI: 10.1063/1.3493329) (abstract)
Size-dependent elastic properties of Au nanowires under bending and tension-Surfaces versus core nonlinearity, Wang, ZJ (Wang, Zhi-Jia); Liu, C (Liu, Chong); Li, ZG (Li, Zhigang); Zhang, TY (Zhang, Tong-Yi), JOURNAL OF APPLIED PHYSICS, 108 (8): Art. No. 083506 OCT 15 2010. (DOI: 10.1063/1.3493264) (abstract)
Effects of pores on shear bands in metallic glasses: A molecular dynamics study, Wang, JT (Wang, Jiangting); Hodgson, PD (Hodgson, Peter D.); Zhang, JD (Zhang, Jingde); Yan, WY (Yan, Wenyi); Yang, CH (Yang, Chunhui), COMPUTATIONAL MATERIALS SCIENCE, 50 (1): 211-217 NOV 2010. (DOI: 10.1016/j.commatsci.2010.08.001) (abstract)
Buckling behavior of carbon nanotube-based intramolecular junctions under compression: Molecular dynamics simulation and finite element analysis, Kang, Z (Kang, Zhan); Li, M (Li, Ming); Tang, QQ (Tang, Qiqin), COMPUTATIONAL MATERIALS SCIENCE, 50 (1): 253-259 NOV 2010. (DOI: 10.1016/j.commatsci.2010.08.011) (abstract)
A MD-based method to calculate free energy for crystalline structures: from basic theory to application, Long, Y (Long, Y.); Chen, J (Chen, J.); Liu, YG (Liu, Y. G.); Nie, FD (Nie, F. D.); Sun, JS (Sun, J. S.), JOURNAL OF PHYSICS A-MATHEMATICAL AND THEORETICAL, 43 (45): Art. No. 455002 NOV 12 2010. (DOI: 10.1088/1751-8113/43/45/455002) (abstract)
Simulation Study of the Silicon Oxide and Water Interface, Lorenz, CD (Lorenz, Christian D.); Tsige, M (Tsige, Mesfin); Rempe, SB (Rempe, Susan B.); Chandross, M (Chandross, Michael); Stevens, MJ (Stevens, Mark J.); Grest, GS (Grest, Gary S.), JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 7 (12): 2586-2601 Sp. Iss. SI DEC 2010. (DOI: 10.1166/jctn.2010.1647) (abstract)
Theory and molecular dynamics modeling of spall fracture in liquids, Kuksin, AY (Kuksin, A. Yu.); Norman, GE (Norman, G. E.); Pisarev, VV (Pisarev, V. V.); Stegailov, VV (Stegailov, V. V.); Yanilkin, AV (Yanilkin, A. V.), PHYSICAL REVIEW B, 82 (17): Art. No. 174101 NOV 1 2010. (DOI: 10.1103/PhysRevB.82.174101) (abstract)
Electron-beam-assisted superplastic shaping of nanoscale amorphous silica, Zheng, K (Zheng, Kun); Wang, CC (Wang, Chengcai); Cheng, YQ (Cheng, Yong-Qiang); Yue, YH (Yue, Yonghai); Han, XD (Han, Xiaodong); Zhang, Z (Zhang, Ze); Shan, ZW (Shan, Zhiwei); Mao, SX (Mao, Scott X.); Ye, MM (Ye, Miaomiao); Yin, YD (Yin, Yadong); Ma, E (Ma, Evan), NATURE COMMUNICATIONS, 1: Art. No. 24 JUN 2010. (DOI: 10.1038/ncomms1021) (abstract)
Molecular Dynamics Simulations of Semicrystalline Polymers: Crystallization, Melting, and Reorganization, Sommer, JU (Sommer, Jens-Uwe); Luo, CF (Luo, Chuanfu), JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 48 (21): 2222-2232 NOV 1 2010. (DOI: 10.1002/polb.22104) (abstract)
Coarse-Grained Molecular Dynamics Simulations on Size Effect of Glassy Polyethylene Particles, Zhao, JH (Zhao, J. H.); Nagao, S (Nagao, S.); Zhang, ZL (Zhang, Z. L.); Kristiansen, H (Kristiansen, H.), JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 10 (11): 7340-7342 Sp. Iss. SI NOV 2010. (DOI: 10.1166/jnn.2010.2922) (abstract)
Optimizing load transfer in multiwall nanotubes through interwall coupling: Theory and simulation, Byrne, EM (Byrne, E. M.); Letertre, A (Letertre, A.); McCarthy, MA (McCarthy, M. A.); Curtin, WA (Curtin, W. A.); Xia, Z (Xia, Z.), ACTA MATERIALIA, 58 (19): 6324-6333 NOV 2010. (DOI: 10.1016/j.actamat.2010.07.054) (abstract)
Evolution of structure and free volume in symmetric tilt grain boundaries during dislocation nucleation, Tucker, GJ (Tucker, Garritt J.); Tschopp, MA (Tschopp, Mark A.); McDowell, DL (McDowell, David L.), ACTA MATERIALIA, 58 (19): 6464-6473 NOV 2010. (DOI: 10.1016/j.actamat.2010.08.008) (abstract)
Dislocation drag at the nanoscale, Weinberger, CR (Weinberger, Christopher R.), ACTA MATERIALIA, 58 (19): 6535-6541 NOV 2010. (DOI: 10.1016/j.actamat.2010.08.017) (abstract)
1D-to-3D transition of phonon heat conduction in polyethylene using molecular dynamics simulations, Henry, A (Henry, Asegun); Chen, G (Chen, Gang); Plimpton, SJ (Plimpton, Steven J.); Thompson, A (Thompson, Aidan), PHYSICAL REVIEW B, 82 (14): Art. No. 144308 OCT 26 2010. (DOI: 10.1103/PhysRevB.82.144308) (abstract)
Heterogeneous nucleation of solid Al from the melt by Al3Ti: Molecular dynamics simulations, Wang, JS (Wang, Junsheng); Horsfield, A (Horsfield, Andrew); Lee, PD (Lee, Peter D.); Brommer, P (Brommer, Peter), PHYSICAL REVIEW B, 82 (14): Art. No. 144203 OCT 27 2010. (DOI: 10.1103/PhysRevB.82.144203) (abstract)
Molecular dynamics simulations as a way to investigate the local physics of contact mechanics: a comparison between experimental data and numerical results, Solar, M (Solar, M.); Meyer, H (Meyer, H.); Gauthier, C (Gauthier, C.); Benzerara, O (Benzerara, O.); Pelletier, H (Pelletier, H.); Schirrer, R (Schirrer, R.); Baschnagel, J (Baschnagel, J.), JOURNAL OF PHYSICS D-APPLIED PHYSICS, 43 (45): Art. No. 455406 NOV 17 2010. (DOI: 10.1088/0022-3727/43/45/455406) (abstract)
Nucleation Pathways of Clathrate Hydrates: Effect of Guest Size and Solubility, Jacobson, LC (Jacobson, Liam C.); Hujo, W (Hujo, Waldemar); Molinero, V (Molinero, Valeria), JOURNAL OF PHYSICAL CHEMISTRY B, 114 (43): 13796-13807 NOV 4 2010. (DOI: 10.1021/jp107269q) (abstract)
Fluctuation electron microscopy of medium-range order in ion-irradiated zircon, Zhao, GP (Zhao, Gongpu); Treacy, MMJ (Treacy, Michael M. J.); Buseck, PR (Buseck, Peter R.), PHILOSOPHICAL MAGAZINE, 90 (35-36): 4661-4677 2010. (DOI: 10.1080/14786431003630876) (abstract)
Temperature and ion concentration effects on the viscosity of Price-Brooks' TIP3P-PME water model, Lai, M (Lai, M.); Kalweit, M (Kalweit, M.); Drikakis, D (Drikakis, D.), MOLECULAR SIMULATION, 36 (10): 801-804 2010. (DOI: 10.1080/08927021003752879) (abstract)
Grain boundary characterization and energetics of superalloys, Sangid, MD (Sangid, Michael D.); Sehitoglu, H (Sehitoglu, Huseyin); Maier, HJ (Maier, Hans J.); Niendorf, T (Niendorf, Thomas), MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 527 (26): 7115-7125 OCT 15 2010. (DOI: 10.1016/j.msea.2010.07.062) (abstract)
A two-temperature model of radiation damage in alpha-quartz, Phillips, CL (Phillips, Carolyn L.); Magyar, RJ (Magyar, Rudolph J.); Crozier, PS (Crozier, Paul S.), JOURNAL OF CHEMICAL PHYSICS, 133 (14): Art. No. 144711 OCT 14 2010. (DOI: 10.1063/1.3481356) (abstract)
Many-body interactions and coarse-grained simulations of structure of nanoparticle-polymer melt mixtures, Khounlavong, L (Khounlavong, Landry); Pryamitsyn, V (Pryamitsyn, Victor); Ganesan, V (Ganesan, Venkat), JOURNAL OF CHEMICAL PHYSICS, 133 (14): Art. No. 144904 OCT 14 2010. (DOI: 10.1063/1.3484940) (abstract)
On the hydration of the phosphocholine headgroup in aqueous solution, Foglia, F (Foglia, Fabrizia); Lawrence, MJ (Lawrence, M. Jayne); Lorenz, CD (Lorenz, Christian D.); McLain, SE (McLain, Sylvia E.), JOURNAL OF CHEMICAL PHYSICS, 133 (14): Art. No. 145103 OCT 14 2010. (DOI: 10.1063/1.3488998) (abstract)
Effects of vacancies on interwall spacings of multi-walled carbon nanotubes, Ma, MD (Ma, Ming-du); Liu, JZ (Liu, Jefferson Zhe); Wang, LF (Wang, Li-feng); Shen, LM (Shen, Lu-ming); Zheng, QS (Zheng, Quan-shui), JOURNAL OF ZHEJIANG UNIVERSITY-SCIENCE A, 11 (10): 714-721 Sp. Iss. SI OCT 2010. (DOI: 10.1631/jzus.A1000174) (abstract)
Chemistries for Patterning Robust DNA MicroBarcodes Enable Multiplex Assays of Cytoplasm Proteins from Single Cancer Cells, Shin, YS (Shin, Young Shik); Ahmad, H (Ahmad, Habib); Shi, QH (Shi, Qihui); Kim, H (Kim, Hyungjun); Pascal, TA (Pascal, Tod A.); Fan, R (Fan, Rong); Goddard, WA (Goddard, William A., III); Heath, JR (Heath, James R.), CHEMPHYSCHEM, 11 (14): 3063-3069 OCT 4 2010. (DOI: 10.1002/cphc.201000528) (abstract)
Recent Findings on the Mechanical Responses of Nanostructures to Extreme Loading Conditions, Chen, Z (Chen, Zhen); Gan, Y (Gan, Yong); Shen, LM (Shen, Luming); Chen, JK (Chen, J. K.), ISCM II AND EPMESC XII, PTS 1 AND 2, 1233: 95-100 2010. (abstract)
Thermal Conductivity in Thin Silicon Nanowires with Rough Surfaces by Molecular Dynamics Simulations, Yang, XM (Yang, Xueming); To, AC (To, Albert C.), ISCM II AND EPMESC XII, PTS 1 AND 2, 1233: 806-811 2010. (abstract)
Molecular dynamics study on the effects of stamp shape, adhesive energy, and temperature on the nanoimprint lithography process, Kang, JH (Kang, Ji-Hoon); Kim, KS (Kim, Kwang-Seop); Kim, KW (Kim, Kyung-Woong), APPLIED SURFACE SCIENCE, 257 (5): 1562-1572 DEC 15 2010. (DOI: 10.1016/j.apsusc.2010.08.096) (abstract)
Tuning the thermal conductivity of graphene nanoribbons by edge passivation and isotope engineering: A molecular dynamics study, Hu, JN (Hu, Jiuning); Schiffli, S (Schiffli, Stephen); Vallabhaneni, A (Vallabhaneni, Ajit); Ruan, XL (Ruan, Xiulin); Chen, YP (Chen, Yong P.), APPLIED PHYSICS LETTERS, 97 (13): Art. No. 133107 SEP 27 2010. (DOI: 10.1063/1.3491267) (abstract)
Surface segregation of bimetallic alloys in nanoscale confinement, Hu, M (Hu, Ming); Giapis, KP (Giapis, Konstantinos P.); Goicochea, JV (Goicochea, Javier V.); Poulikakos, D (Poulikakos, Dimos), APPLIED PHYSICS LETTERS, 97 (15): Art. No. 153107 OCT 11 2010. (DOI: 10.1063/1.3500825) (abstract)
Defect generation in nano-twinned, nano-grained and single crystal Cu systems caused by wear: A molecular dynamics study, Yue, L (Yue, L.); Zhang, H (Zhang, H.); Li, DY (Li, D. Y.), SCRIPTA MATERIALIA, 63 (11): 1116-1119 NOV 2010. (DOI: 10.1016/j.scriptamat.2010.08.019) (abstract)
Nanoindentation and plasticity in nanocrystalline Ni nanowires: A case study in size effect mitigation, Sansoz, F (Sansoz, Frederic); Dupont, V (Dupont, Virginie), SCRIPTA MATERIALIA, 63 (11): 1136-1139 NOV 2010. (DOI: 10.1016/j.scriptamat.2010.08.028) (abstract)
Viscoplasticity and large-scale chain relaxation in glassy-polymeric strain hardening, Hoy, RS (Hoy, Robert S.); O'Hern, CS (O'Hern, Corey S.), PHYSICAL REVIEW E, 82 (4): Art. No. 041803 Part 1 OCT 13 2010. (DOI: 10.1103/PhysRevE.82.041803) (abstract)
Lateral confinement effects on the structural properties of surfactant aggregates: SDS on graphene, Tummala, NR (Tummala, Naga Rajesh); Grady, BP (Grady, Brian P.); Striolo, A (Striolo, Alberto), PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 12 (40): 13137-13143 2010. (DOI: 10.1039/c0cp00600a) (abstract)
Molecular Origin of Fast Water Transport in Carbon Nanotube Membranes: Superlubricity versus Curvature Dependent Friction, Falk, K (Falk, Kerstin); Sedlmeier, F (Sedlmeier, Felix); Joly, L (Joly, Laurent); Netz, RR (Netz, Roland R.); Bocquet, L (Bocquet, Lyderic), NANO LETTERS, 10 (10): 4067-4073 OCT 2010. (DOI: 10.1021/nl1021046) (abstract)
Clay Minerals Mediate Folding and Regioselective Interactions of RNA: A Large-Scale Atomistic Simulation Study, Swadling, JB (Swadling, Jacob B.); Coveney, PV (Coveney, Peter V.); Greenwell, HC (Greenwell, H. Christopher), JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 132 (39): 13750-13764 OCT 6 2010. (DOI: 10.1021/ja104106y) (abstract)
A method for computing the solubility limit of solids: Application to sodium chloride in water and alcohols, Paluch, AS (Paluch, Andrew S.); Jayaraman, S (Jayaraman, Saivenkataraman); Shah, JK (Shah, Jindal K.); Maginn, EJ (Maginn, Edward J.), JOURNAL OF CHEMICAL PHYSICS, 133 (12): Art. No. 124504 SEP 28 2010. (DOI: 10.1063/1.3478539) (abstract)
Quantum mechanics based force field for carbon (QMFF-Cx) validated to reproduce the mechanical and thermodynamics properties of graphite, Pascal, TA (Pascal, Tod A.); Karasawa, N (Karasawa, Naoki); Goddard, WA (Goddard, William A., III), JOURNAL OF CHEMICAL PHYSICS, 133 (13): Art. No. 134114 OCT 7 2010. (DOI: 10.1063/1.3456543) (abstract)
Temperature and strain-rate dependent fracture strength of graphene, Zhao, H (Zhao, H.); Aluru, NR (Aluru, N. R.), JOURNAL OF APPLIED PHYSICS, 108 (6): Art. No. 064321 SEP 15 2010. (DOI: 10.1063/1.3488620) (abstract)
A Graphics Processing Unit Implementation of Coulomb Interaction in Molecular Dynamics, Jha, PK (Jha, Prateek K.); Sknepnek, R (Sknepnek, Rastko); Guerrero-Garcia, GI (Guerrero-Garcia, Guillermo Ivan); de la Cruz, MO (de la Cruz, Monica Olvera), JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 6 (10): 3058-3065 OCT 2010. (DOI: 10.1021/ct100365c) (abstract)
Defining Condensed Phase Reactive Force Fields from ab Initio Molecular Dynamics Simulations: The Case of the Hydrated Excess Proton, Knight, C (Knight, Chris); Maupin, CM (Maupin, C. Mark); Izvekov, S (Izvekov, Sergei); Voth, GA (Voth, Gregory A.), JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 6 (10): 3223-3232 OCT 2010. (DOI: 10.1021/ct1004438) (abstract)
Swelling of K+, Na+ and Ca2+-montmorillonites and hydration of interlayer cations: a molecular dynamics simulation, Tao, L (Tao, Liu); Tian, XF (Tian Xiao-Feng); Yu, Z (Yu, Zhao); Tao, G (Tao, Gao), CHINESE PHYSICS B, 19 (10): Art. No. 109101 OCT 2010. (abstract)
Molecular dynamics simulation of copper bicrystal response to shear loading, Dmitriev, AI (Dmitriev, A. I.); Nikonov, AY (Nikonov, A. Yu.); Psakhie, SG (Psakhie, S. G.), TECHNICAL PHYSICS LETTERS, 36 (9): 786-788 SEP 2010. (DOI: 10.1134/S1063785010090038) (abstract)
Surface structures of oligoglycines: A molecular dynamics simulation, Gus'kova, OA (Gus'kova, O. A.); Khalatur, PG (Khalatur, P. G.); Khokhlov, AR (Khokhlov, A. R.); Chinarev, AA (Chinarev, A. A.); Tsygankova, SV (Tsygankova, S. V.); Bovin, NV (Bovin, N. V.), RUSSIAN JOURNAL OF BIOORGANIC CHEMISTRY, 36 (5): 574-580 SEP 2010. (DOI: 10.1134/S1068162010050043) (abstract)
Computing free energies of protein conformations from explicit solvent simulations, Zhuravlev, PI (Zhuravlev, Pavel I.); Wu, S (Wu, Sangwook); Potoyan, DA (Potoyan, Davit A.); Rubinstein, M (Rubinstein, Michael); Papoian, GA (Papoian, Garegin A.), METHODS, 52 (1): 115-121 SEP 2010. (DOI: 10.1016/j.ymeth.2010.05.003) (abstract)
Understanding Dynamics in Binary Mixtures of Entangled cis-1,4-Polybutadiene Melts at the Level of Primitive Path Segments by Mapping Atomistic Simulation Data onto the Tube Model, Baig, C (Baig, Chunggi); Stephanou, PS (Stephanou, Pavlos S.); Tsolou, G (Tsolou, Georgia); Mavrantzas, VG (Mavrantzas, Vlasis G.); Kroger, M (Kroeger, Martin), MACROMOLECULES, 43 (19): 8239-8250 OCT 12 2010. (DOI: 10.1021/ma101211b) (abstract)
GPU-accelerated molecular modeling coming of age, Stone, JE (Stone, John E.); Hardy, DJ (Hardy, David J.); Ufimtsev, IS (Ufimtsev, Ivan S.); Schulten, K (Schulten, Klaus), JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 29 (2): 116-125 SEP 2010. (DOI: 10.1016/j.jmgm.2010.06.010) (abstract)
Modeling of Thermal Conductance at Transverse CNT-CNT Interfaces, Varshney, V (Varshney, Vikas); Patnaik, SS (Patnaik, Soumya S.); Roy, AK (Roy, Ajit K.); Farmer, BL (Farmer, Barry L.), JOURNAL OF PHYSICAL CHEMISTRY C, 114 (39): 16223-16228 OCT 7 2010. (DOI: 10.1021/jp104139x) (abstract)
Size and temperature effects on the fracture mechanisms of silicon nanowires: Molecular dynamics simulations, Kang, KW (Kang, Keonwook); Cai, W (Cai, Wei), INTERNATIONAL JOURNAL OF PLASTICITY, 26 (9): 1387-1401 Sp. Iss. SI SEP 2010. (DOI: 10.1016/j.ijplas.2010.02.001) (abstract)
Coarse-graining atomistic dynamics of brittle fracture by finite element method, Deng, QA (Deng, Qian); Xiong, LL (Xiong, Liming); Chen, YP (Chen, Youping), INTERNATIONAL JOURNAL OF PLASTICITY, 26 (9): 1402-1414 Sp. Iss. SI SEP 2010. (DOI: 10.1016/j.ijplas.2010.04.007) (abstract)
A numerical test of stress correlations in fluctuating hydrodynamics, Schindler, M (Schindler, Michael), CHEMICAL PHYSICS, 375 (2-3): 327-336 OCT 5 2010. (DOI: 10.1016/j.chemphys.2010.05.008) (abstract)
Activated states for cross-slip at screw dislocation intersections in face-centered cubic nickel and copper via atomistic simulation, Rao, SI (Rao, S. I.); Dimiduk, DM (Dimiduk, D. M.); El-Awady, JA (El-Awady, J. A.); Parthasarathy, TA (Parthasarathy, T. A.); Uchic, MD (Uchic, M. D.); Woodward, C (Woodward, C.), ACTA MATERIALIA, 58 (17): 5547-5557 OCT 2010. (DOI: 10.1016/j.actamat.2010.06.005) (abstract)
Mechanisms of Guinier-Preston zone hardening in the athermal limit, Singh, CV (Singh, C. V.); Warner, DH (Warner, D. H.), ACTA MATERIALIA, 58 (17): 5797-5805 OCT 2010. (DOI: 10.1016/j.actamat.2010.06.055) (abstract)
Mechanical Fatigue of Hybrid Glasses, Oliver, MS (Oliver, Mark S.); Dauskardt, RH (Dauskardt, Reinhold H.), SMALL, 6 (17): 1892-1896 SEP 6 2010. (DOI: 10.1002/smll.201000667) (abstract)
Cascade-driven mixing at metal oxide interfaces, Valone, SM (Valone, S. M.); Uberuaga, BP (Uberuaga, B. P.); Liu, XY (Liu, X. -Y.); Jeon, B (Jeon, B.); Chaudhry, A (Chaudhry, A.); Gronbech-Jensen, N (Gronbech-Jensen, N.), NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 268 (19): 3114-3116 OCT 1 2010. (DOI: 10.1016/j.nimb.2010.05.066) (abstract)
Structure and Surface Properties of Nanodiamonds: A First-principles Multiscale Approach, Datta, A (Datta, Aditi); Fu, Y (Fu, Yao); Kirca, M (Kirca, Mesut); To, A (To, Albert), NEMB2010: PROCEEDINGS OF THE ASME FIRST GLOBAL CONGRESS ON NANOENGINEERING FOR MEDICINE AND BIOLOGY - 2010: 233-235 2010. (abstract)
MOLECULAR DYNAMICS SIMULATION OF THE THERMAL RESISTANCE OF CARBON NANOTUBE - SUBSTRATE INTERFACES, Rogers, DJ (Rogers, Daniel J.); Qu, JM (Qu, Jianmin); Yao, M (Yao, Matthew), IPACK 2009: PROCEEDINGS OF THE ASME INTERPACK CONFERENCE 2009, VOL 2: 55-61 2010. (abstract)
A MOLECULAR DYNAMICS STUDY OF THERMAL CONDUCTIVITY IN NANOCOMPOSITES VIA THE PHONON WAVE PACKET METHOD, Tian, ZT (Tian, Zhiting); Kim, S (Kim, Sang); Sun, Y (Sun, Ying); White, B (White, Bruce), IPACK 2009: PROCEEDINGS OF THE ASME INTER PACK CONFERENCE 2009, VOL 1: 607-615 2010. (abstract)
Strain-Induced Wurtzite to h-BN Phase Transformation in Zinc Oxide Nanorods, Lee, EK (Lee, Eung-Kwan); Chung, YC (Chung, Yong-Chae), INEC: 2010 3RD INTERNATIONAL NANOELECTRONICS CONFERENCE, VOLS 1 AND 2: 1022-1023 2010. (abstract)
Molecular Origins of the Mechanical Behavior of Hybrid Glasses, Oliver, MS (Oliver, Mark S.); Dubois, G (Dubois, Geraud); Sherwood, M (Sherwood, Mark); Gage, DM (Gage, David M.); Dauskardt, RH (Dauskardt, Reinhold H.), ADVANCED FUNCTIONAL MATERIALS, 20 (17): 2884-2892 SEP 9 2010. (DOI: 10.1002/adfm.201000558) (abstract)
Charge Ordering Induces a Smectic Phase in Oblate Ionic Liquid Crystals, Ganzenmuller, GC (Ganzenmueller, G. C.); Patey, GN (Patey, G. N.), PHYSICAL REVIEW LETTERS, 105 (13): Art. No. 137801 SEP 22 2010. (DOI: 10.1103/PhysRevLett.105.137801) (abstract)
Atomistic comparison of volume-dependent melt properties from four models of aluminum, Becker, CA (Becker, C. A.); Kramer, MJ (Kramer, M. J.), MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 18 (7): Art. No. 074001 OCT 2010. (DOI: 10.1088/0965-0393/18/7/074001) (abstract)
Energetics and structure of < 0 0 1 > tilt grain boundaries in SiC, Wojdyr, M (Wojdyr, Marcin); Khalil, S (Khalil, Sarah); Liu, Y (Liu, Yun); Szlufarska, I (Szlufarska, Izabela), MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 18 (7): Art. No. 075009 OCT 2010. (DOI: 10.1088/0965-0393/18/7/075009) (abstract)
Polyelectrolyte Brushes: MD Simulation and SCF Theory, He, SZ (He, Su-zhen); Merlitz, H (Merlitz, Holger); Chen, L (Chen, Long); Sommer, JU (Sommer, Jens-Uwe); Wn, CX (Wn, Chen-Xu), MACROMOLECULES, 43 (18): 7845-7851 SEP 28 2010. (DOI: 10.1021/ma101230v) (abstract)
Molecular dynamics simulation of O-2 sticking on Pt(111) using the ab initio based ReaxFF reactive force field, Valentini, P (Valentini, Paolo); Schwartzentruber, TE (Schwartzentruber, Thomas E.); Cozmuta, I (Cozmuta, Ioana), JOURNAL OF CHEMICAL PHYSICS, 133 (8): Art. No. 084703 AUG 28 2010. (DOI: 10.1063/1.3469810) (abstract)
Quantum chemistry and molecular dynamics studies of the entropic elasticity of localized molecular kinks in polyisoprene chains, Hanson, DE (Hanson, David E.); Martin, RL (Martin, Richard L.), JOURNAL OF CHEMICAL PHYSICS, 133 (8): Art. No. 084903 AUG 28 2010. (DOI: 10.1063/1.3475522) (abstract)
Long-term dynamic stability of discrete dislocations in graphene at finite temperature, Ariza, MP (Ariza, M. P.); Ortiz, M (Ortiz, M.); Serrano, R (Serrano, R.), INTERNATIONAL JOURNAL OF FRACTURE, 166 (1-2): 215-223 Sp. Iss. SI NOV 2010. (DOI: 10.1007/s10704-010-9527-0) (abstract)
Mechanical and tribological properties of Ni/Al multilayers-A molecular dynamics study, Cao, YZ (Cao, Yongzhi); Zhang, JJ (Zhang, Junjie); Liang, YC (Liang, Yingchun); Yu, FL (Yu, Fuli); Sun, T (Sun, Tao), APPLIED SURFACE SCIENCE, 257 (3): 847-851 NOV 15 2010. (DOI: 10.1016/j.apsusc.2010.07.079) (abstract)
The influence of molecular-scale roughness on the surface spreading of an aqueous nanodrop, Daub, CD (Daub, Christopher D.); Wang, JH (Wang, Jihang); Kudesia, S (Kudesia, Shobhit); Bratko, D (Bratko, Dusan); Luzar, A (Luzar, Alenka), FARADAY DISCUSSIONS, 146: 67-77 2010. (DOI: 10.1039/b927061m) (abstract)
Interfacial thermodynamics of confined water near molecularly rough surfaces, Mittal, J (Mittal, Jeetain); Hummer, G (Hummer, Gerhard), FARADAY DISCUSSIONS, 146: 341-352 2010. (DOI: 10.1039/b925913a) (abstract)
Effects of Surface Orientation and Temperature on Tensile Deformation of Gold Nanowires, Liu, QF (Liu, Qunfeng); Shen, SP (Shen, Shengping), CMC-COMPUTERS MATERIALS & CONTINUA, 17 (1): 59-75 MAY 2010. (abstract)
Numerical investigations into mechanical properties of hexagonal silicon carbon nanowires and nanotubes, Zheng, B (Zheng, Bin); Lowther, JE (Lowther, John E.), NANOSCALE, 2 (9): 1733-1739 2010. (DOI: 10.1039/c0nr00119h) (abstract)
A Nonequilibrium Molecular Dynamics Study of In-Plane Thermal Conductivity of Silicon Thin Films, Chang, TM (Chang, Tai-Ming); Weng, CC (Weng, Chien-Chou); Huang, MJ (Huang, Mei-Jiau), JOURNAL OF ELECTRONIC MATERIALS, 39 (9): 1616-1620 SEP 2010. (DOI: 10.1007/s11664-010-1263-8) (abstract)
Molecular Dynamics Simulation of Mechanical Properties of Single-Crystal Bismuth Telluride Nanowire, Tong, Y (Tong, Y.); Yi, FJ (Yi, F. J.); Liu, LS (Liu, L. S.); Zhang, QJ (Zhang, Q. J.), JOURNAL OF ELECTRONIC MATERIALS, 39 (9): 1730-1734 SEP 2010. (DOI: 10.1007/s11664-010-1204-6) (abstract)
Atomistic model of type-II twin boundary, Ostapovets, A (Ostapovets, A.), COMPUTATIONAL MATERIALS SCIENCE, 49 (4): 882-887 OCT 2010. (DOI: 10.1016/j.commatsci.2010.06.041) (abstract)
Cluster dynamics method for simulation of dynamic processes of continuum mechanics, Davydov, IA (Davydov, I. A.); Piskunov, VN (Piskunov, V. N.); Veselov, RA (Veselov, R. A.); Voronin, BL (Voronin, B. L.); Demin, DA (Demin, D. A.); Petrov, AM (Petrov, A. M.); Nevmerzhitskiy, NV (Nevmerzhitskiy, N. V.); Sofronov, VN (Sofronov, V. N.), COMPUTATIONAL MATERIALS SCIENCE, 49: S32-S36 Suppl. 1 JUL 2010. (DOI: 10.1016/j.commatsci.2010.02.043) (abstract)
Molecular dynamics simulation of self-assembly structure for AOK based reverse micelle in supercritical CO2, Wu, B (Wu, Bin); Yang, XN (Yang, Xiaoning); Xu, ZQ (Xu, Zhenqiu); Xu, ZJ (Xu, Zhijun), COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 367 (1-3): 148-154 SEP 5 2010. (DOI: 10.1016/j.colsurfa.2010.07.004) (abstract)
Janssen effect and the stability of quasi-two-dimensional sandpiles, Ebrahimi, F (Ebrahimi, Fatemeh); Azizpour, T (Azizpour, Tahereh); Maleki, H (Maleki, Hamed), PHYSICAL REVIEW E, 82 (3): Art. No. 031302 Part 1 SEP 2 2010. (DOI: 10.1103/PhysRevE.82.031302) (abstract)
Reverse Monte Carlo modeling of ion conducting network glasses: An evaluation based on molecular dynamics simulations, Muller, CR (Mueller, Christian R.); Kathriarachchi, V (Kathriarachchi, Vindu); Schuch, M (Schuch, Michael); Maass, P (Maass, Philipp); Petkov, VG (Petkov, Valeri G.), PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 12 (35): 10444-10451 2010. (DOI: 10.1039/c003472j) (abstract)
Large-Scale Density Functional Theory Investigation of Failure Modes in ZnO Nanowires, Agrawal, R (Agrawal, Ravi); Paci, JT (Paci, Jeffrey T.); Espinosa, HD (Espinosa, Horacio D.), NANO LETTERS, 10 (9): 3432-3438 SEP 2010. (DOI: 10.1021/nl1014926) (abstract)
Molecular Dynamics Simulations of CO2 at an Ionic Liquid Interface: Adsorption, Ordering, and Interfacial Crossing, Perez-Blanco, ME (Perez-Blanco, Marcos E.); Maginn, EJ (Maginn, Edward J.), JOURNAL OF PHYSICAL CHEMISTRY B, 114 (36): 11827-11837 SEP 16 2010. (DOI: 10.1021/jp103862v) (abstract)
Ab initio interionic potentials for UN by multiple lattice inversion, Chen, PH (Chen, P. H.); Wang, XL (Wang, X. L.); Lai, XC (Lai, X. C.); Li, G (Li, G.); Ao, BY (Ao, B. Y.); Long, Y (Long, Y.), JOURNAL OF NUCLEAR MATERIALS, 404 (1): 6-8 SEP 1 2010. (DOI: 10.1016/j.jnucmat.2010.06.017) (abstract)
Atomistic Simulation of Grain Boundary Sliding in Mg during High Temperature Deformation, Zhang, H (Zhang, Hao), MAGNESIUM TECHNOLOGY 2010: 207-207 2010. (abstract)
Lattice Green's function for crystals containing a planar interface, Ghazisaeidi, M (Ghazisaeidi, M.); Trinkle, DR (Trinkle, D. R.), PHYSICAL REVIEW B, 82 (6): Art. No. 064115 AUG 30 2010. (DOI: 10.1103/PhysRevB.82.064115) (abstract)
Rotation-dependent epitaxial relations between graphene and the Si-terminated SiC substrate, Sorkin, V (Sorkin, V.); Zhang, YW (Zhang, Y. W.), PHYSICAL REVIEW B, 82 (8): Art. No. 085434 AUG 23 2010. (DOI: 10.1103/PhysRevB.82.085434) (abstract)
A Molecular Dynamics Study of Irradiation Induced Cascades in Iron Containing Hydrogen, Hayward, E (Hayward, E.); Deo, C (Deo, C.), CMC-COMPUTERS MATERIALS & CONTINUA, 16 (2): 101-116 APR 2010. (abstract)
Multiscale Modeling of Crystalline Energetic Materials., Ojeda, OU (Ojeda, O. U.); Cagin, T (Cagin, T.), CMC-COMPUTERS MATERIALS & CONTINUA, 16 (2): 127-173 APR 2010. (abstract)
Carbon nanotube initiated formation of carbon nanoscrolls, Zhang, Z (Zhang, Zhao); Li, T (Li, Teng), APPLIED PHYSICS LETTERS, 97 (8): Art. No. 081909 AUG 23 2010. (DOI: 10.1063/1.3479050) (abstract)
Mechanomutable properties of a PAA/PAH polyelectrolyte complex: rate dependence and ionization effects on tunable adhesion strength, Cranford, SW (Cranford, Steven W.); Ortiz, C (Ortiz, Christine); Buehler, MJ (Buehler, Markus J.), SOFT MATTER, 6 (17): 4175-4188 2010. (DOI: 10.1039/c0sm00095g) (abstract)
On the behaviour of fluidic material at molecular dynamics boundary conditions used in hybrid molecular-continuum simulations, Kalweit, M (Kalweit, M.); Drikakis, D (Drikakis, D.), MOLECULAR SIMULATION, 36 (9): 657-662 2010. (DOI: 10.1080/08927021003699799) (abstract)
Amorphous Precursors in the Nucleation of Clathrate Hydrates, Jacobson, LC (Jacobson, Liam C.); Hujo, W (Hujo, Waldemar); Molinero, V (Molinero, Valeria), JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 132 (33): 11806-11811 AUG 25 2010. (DOI: 10.1021/ja1051445) (abstract)
Splaying of Aliphatic Tails Plays a Central Role in Barrier Crossing During Liposome Fusion, Mirjanian, D (Mirjanian, Dina); Dickey, AN (Dickey, Allison N.); Hoh, JH (Hoh, Jan H.); Woolf, TB (Woolf, Thomas B.); Stevens, MJ (Stevens, Mark J.), JOURNAL OF PHYSICAL CHEMISTRY B, 114 (34): 11061-11068 SEP 2 2010. (DOI: 10.1021/jp1055182) (abstract)
A kinetic model of fracture of simple liquids, Kuksin, AY (Kuksin, A. Yu.); Norman, GE (Norman, G. E.); Pisarev, VV (Pisarev, V. V.); Stegailov, VV (Stegailov, V. V.); Yanilkin, AV (Yanilkin, A. V.), HIGH TEMPERATURE, 48 (4): 511-517 AUG 2010. (DOI: 10.1134/S0018151X10040085) (abstract)
Spontaneous Curling of Graphene Sheets with Reconstructed Edges, Shenoy, VB (Shenoy, Vivek B.); Reddy, CD (Reddy, Chilla Damodara); Zhang, YW (Zhang, Yong-Wei), ACS NANO, 4 (8): 4840-4844 AUG 2010. (DOI: 10.1021/nn100842k) (abstract)
Molecular dynamics simulation on plasticity deformation mechanism and failure near void for magnesium alloy, Zeng, XG (Zeng Xiang-guo); Xu, SS (Xu Shu-sheng); Chen, HY (Chen Hua-yan); Li, JL (Li Ji-liang), TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA, 20: S519-S522 Suppl. 2 JUL 2010. (abstract)
Transmission of stresses in static and sheared granular beds: The influence of particle size, shearing rate, layer thickness and sensor size, Langroudi, MK (Langroudi, M. Kheiripour); Sun, J (Sun, J.); Sundaresan, S (Sundaresan, S.); Tardos, GI (Tardos, G. I.), POWDER TECHNOLOGY, 203 (1): 23-32 Sp. Iss. SI OCT 25 2010. (DOI: 10.1016/j.powtec.2010.03.028) (abstract)
Influence of plastic deformation on fracture of an aluminum single crystal under shock-wave loading, Zhilyaev, PA (Zhilyaev, P. A.); Kuksin, AY (Kuksin, A. Yu.); Stegailov, VV (Stegailov, V. V.); Yanilkin, AV (Yanilkin, A. V.), PHYSICS OF THE SOLID STATE, 52 (8): 1619-1624 AUG 2010. (DOI: 10.1134/S1063783410080093) (abstract)
Numerical study of stress tensors in Poiseuille flow of suspensions, Chatterjee, A (Chatterjee, Athonu); Heine, DR (Heine, David R.), PHYSICAL REVIEW E, 82 (2): Art. No. 021401 Part 1 AUG 13 2010. (DOI: 10.1103/PhysRevE.82.021401) (abstract)
Design of polymer nanocomposites in solution by polymer functionalization, Anderson, JA (Anderson, J. A.); Sknepnek, R (Sknepnek, R.); Travesset, A (Travesset, A.), PHYSICAL REVIEW E, 82 (2): Art. No. 021803 Part 1 AUG 13 2010. (DOI: 10.1103/PhysRevE.82.021803) (abstract)
Effect of the stress field of an edge dislocation on carbon diffusion in alpha-iron: Coupling molecular statics and atomistic kinetic Monte Carlo, Veiga, RGA (Veiga, R. G. A.); Perez, M (Perez, M.); Becquart, CS (Becquart, C. S.); Domain, C (Domain, C.); Garruchet, S (Garruchet, S.), PHYSICAL REVIEW B, 82 (5): Art. No. 054103 AUG 9 2010. (DOI: 10.1103/PhysRevB.82.054103) (abstract)
Fluorescence resonance energy transfer between phenanthrene and PAMAM dendrimers, Lard, M (Lard, Mercy); Kim, SH (Kim, Seung Ha); Lin, S (Lin, Sijie); Bhattacharya, P (Bhattacharya, Priyanka); Ke, PC (Ke, Pu Chun); Lamm, MH (Lamm, Monica H.), PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 12 (32): 9285-9291 2010. (DOI: 10.1039/b924522g) (abstract)
The thermomutability of single-walled carbon nanotubes by constrained mechanical folding, Lin, CA (Lin, Chuan); Wang, HT (Wang, Hongtao); Yang, W (Yang, Wei), NANOTECHNOLOGY, 21 (36): Art. No. 365708 SEP 10 2010. (DOI: 10.1088/0957-4484/21/36/365708) (abstract)
Brownian Dynamics Simulations on Self-Assembly Behavior of H-Shaped Copolymers and Terpolymers., Moultos, O (Moultos, Othonas); Gergidis, LN (Gergidis, Leonidas N.); Vlahos, C (Vlahos, Costas), MACROMOLECULES, 43 (16): 6903-6911 AUG 24 2010. (DOI: 10.1021/ma101138w) (abstract)
Grain boundary sliding in irradiated stressed Fe-Ni bicrystals: a molecular dynamics study, Beamish, E (Beamish, Eric); Campana, C (Campana, Carlos); Woo, TK (Woo, Tom K.), JOURNAL OF PHYSICS-CONDENSED MATTER, 22 (34): Art. No. 345006 SEP 1 2010. (DOI: 10.1088/0953-8984/22/34/345006) (abstract)
Molecular Dynamics of Ion Hydration in the Presence of Small Carboxylated Molecules and Implications for Calcification, Hamm, LM (Hamm, Laura M.); Wallace, AF (Wallace, Adam F.); Dove, PM (Dove, Patricia M.), JOURNAL OF PHYSICAL CHEMISTRY B, 114 (32): 10488-10495 AUG 19 2010. (DOI: 10.1021/jp9108893) (abstract)
Island shape controls magic-size effect for heteroepitaxial diffusion, Wu, HH (Wu, Henry H.); Signor, AW (Signor, A. W.); Trinkle, DR (Trinkle, Dallas R.), JOURNAL OF APPLIED PHYSICS, 108 (2): Art. No. 023521 JUL 15 2010. (DOI: 10.1063/1.3455848) (abstract)
Multiscale modeling of thermal conductivity of polymer/carbon nanocomposites, Clancy, TC (Clancy, T. C.); Frankland, SJV (Frankland, S. J. V.); Hinkley, JA (Hinkley, J. A.); Gates, TS (Gates, T. S.), INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 49 (9): 1555-1560 SEP 2010. (DOI: 10.1016/j.ijthermalsci.2010.05.007) (abstract)
Minimal Energy Packings and Collapse of Sticky Tangent Hard-Sphere Polymers, Hoy, RS (Hoy, Robert S.); O'Hern, CS (O'Hern, Corey S.), PHYSICAL REVIEW LETTERS, 105 (6): Art. No. 068001 AUG 5 2010. (DOI: 10.1103/PhysRevLett.105.068001) (abstract)
Stress Relaxation in Entangled Polymer Melts, Hou, JX (Hou, Ji-Xuan); Svaneborg, C (Svaneborg, Carsten); Everaers, R (Everaers, Ralf); Grest, GS (Grest, Gary S.), PHYSICAL REVIEW LETTERS, 105 (6): Art. No. 068301 AUG 5 2010. (DOI: 10.1103/PhysRevLett.105.068301) (abstract)
Mitosis method for directly calculating the interfacial free energy of nuclei, Duff, N (Duff, Nathan); Peters, B (Peters, Baron), MOLECULAR SIMULATION, 36 (7-8): 498-504 Sp. Iss. SI 2010. (DOI: 10.1080/08927022.2010.483684) (abstract)
Loading path effect on the mechanical behaviour and fivefold twinning of copper nanowires, Jiang, S (Jiang, Shan); Zhang, HW (Zhang, Hongwu); Zheng, YG (Zheng, Yonggang); Chen, Z (Chen, Zhen), JOURNAL OF PHYSICS D-APPLIED PHYSICS, 43 (33): Art. No. 335402 AUG 25 2010. (DOI: 10.1088/0022-3727/43/33/335402) (abstract)
Water filling of hydrophilic nanopores, de la Llave, E (de la Llave, Ezequiel); Molinero, V (Molinero, Valeria); Scherlis, DA (Scherlis, Damian A.), JOURNAL OF CHEMICAL PHYSICS, 133 (3): Art. No. 034513 JUL 21 2010. (DOI: 10.1063/1.3462964) (abstract)
Nanoscale modelling of mechanical properties of asphalt-aggregate interface under tensile loading, Lu, Y (Lu, Yang); Wang, LB (Wang, Linbing), INTERNATIONAL JOURNAL OF PAVEMENT ENGINEERING, 11 (5): 393-401 2010. (DOI: 10.1080/10298436.2010.488733) (abstract)
A plasticity model with microstructure evolution for quasi-static granular flows, Sun, J (Sun, Jin); Sundaresan, S (Sundaresan, Sankaran), IUTAM-ISIMM SYMPOSIUM ON MATHEMATICAL MODELING AND PHYSICAL INSTANCES OF GRANULAR FLOWS, 1227: 280-289 2010. (abstract)
Adhesion of Nanoparticles, Carrillo, JMY (Carrillo, Jan-Michael Y.); Raphael, E (Raphael, Elie); Dobrynin, AV (Dobrynin, Andrey V.), LANGMUIR, 26 (15): 12973-12979 AUG 3 2010. (DOI: 10.1021/la101977c) (abstract)
MOLECULAR DYNAMICS STUDY OF TEMPERATURE EFFECTS ON ELECTROKINETIC TRANSPORT IN SI NANOCHANNEL, Jelinek, B (Jelinek, Bohumir); Felicelli, SD (Felicelli, Sergio D.); Mlakar, PF (Mlakar, Paul F.); Peters, JF (Peters, John F.), IMECE 2009: PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, VOL 9, PTS A-C: 1511-1515 2010. (abstract)
Molecular Dynamics Study of Dynamic Responses of Glassy Silica under Shock Impact, Shen, L (Shen, Luming), CMC-COMPUTERS MATERIALS & CONTINUA, 15 (3): 241-259 FEB 2010. (abstract)
Geometry Controls Conformation of Graphene Sheets: Membranes, Ribbons, and Scrolls, Xu, ZP (Xu, Zhiping); Buehler, MJ (Buehler, Markus J.), ACS NANO, 4 (7): 3869-3876 JUL 2010. (DOI: 10.1021/nn100575k) (abstract)
Anisotropic atomic motion at undercooled crystal/melt interfaces, Chan, WL (Chan, Wai-Lun); Averback, RS (Averback, Robert S.); Ashkenazy, Y (Ashkenazy, Yinon), PHYSICAL REVIEW B, 82 (2): Art. No. 020201 JUL 22 2010. (DOI: 10.1103/PhysRevB.82.020201) (abstract)
Detailed Molecular Dynamics Simulations of a Model NaPSS in Water, Carrillo, JMY (Carrillo, Jan-Michael Y.); Dobrynin, AV (Dobrynin, Andrey V.), JOURNAL OF PHYSICAL CHEMISTRY B, 114 (29): 9391-9399 JUL 29 2010. (DOI: 10.1021/jp101978k) (abstract)
Time Resolved Studies of Interfacial Reactions of Ozone with Pulmonary Phospholipid Surfactants Using Field Induced Droplet Ionization Mass Spectrometry, Kim, HI (Kim, Hugh I.); Kim, H (Kim, Hyungjun); Shin, YS (Shin, Young Shik); Beegle, LW (Beegle, Luther W.); Goddard, WA (Goddard, William A.); Heath, JR (Heath, James R.); Kanik, I (Kanik, Isik); Beauchamp, JL (Beauchamp, J. L.), JOURNAL OF PHYSICAL CHEMISTRY B, 114 (29): 9496-9503 JUL 29 2010. (DOI: 10.1021/jp102332g) (abstract)
ForceFit: A Code to Fit Classical Force Fields to Quantum Mechanical Potential Energy Surfaces, Waldher, B (Waldher, Benjamin); Kuta, J (Kuta, Jadwiga); Chen, S (Chen, Samuel); Henson, N (Henson, Neil); Clark, AE (Clark, Aurora E.), JOURNAL OF COMPUTATIONAL CHEMISTRY, 31 (12): 2307-2316 SEP 2010. (DOI: 10.1002/jcc.21523) (abstract)
Plasticity and dynamical heterogeneity in driven glassy materials, Tsamados, M (Tsamados, M.), EUROPEAN PHYSICAL JOURNAL E, 32 (2): 165-181 JUN 2010. (DOI: 10.1140/epje/i2010-10609-0) (abstract)
Molecular simulation of nanoparticle diffusion at fluid interfaces, Cheung, DL (Cheung, D. L.), CHEMICAL PHYSICS LETTERS, 495 (1-3): 55-59 JUL 29 2010. (DOI: 10.1016/j.cplett.2010.06.074) (abstract)
Molecular dynamics investigation of MgO-CaO-SiO2 liquids: Influence of pressure and composition on density and transport properties, Zhang, LQ (Zhang, Liqun); Van Orman, JA (Van Orman, James A.); Lacks, DJ (Lacks, Daniel J.), CHEMICAL GEOLOGY, 275 (1-2): 50-57 JUN 2010. (DOI: 10.1016/j.chemgeo.2010.04.012) (abstract)
lConstruction of metallic nanocrystalline samples by molecular dynamics simulation, Ma, W (Ma Wen); Zhu, WJ (Zhu Wen-Jun); Zhang, YL (Zhang Ya-Lin); Chen, KG (Chen Kai-Guo); Deng, XL (Deng Xiao-Liang); Jing, FQ (Jing Fu-Qian), ACTA PHYSICA SINICA, 59 (7): 4781-4787 JUL 2010. (abstract)
A general inelastic internal state variable model for amorphous glassy polymers, Bouvard, JL (Bouvard, J. L.); Ward, DK (Ward, D. K.); Hossain, D (Hossain, D.); Marin, EB (Marin, E. B.); Bammann, DJ (Bammann, D. J.); Horstemeyer, MF (Horstemeyer, M. F.), ACTA MECHANICA, 213 (1-2): 71-96 AUG 2010. (DOI: 10.1007/s00707-010-0349-y) (abstract)
Plastic deformation under high-rate loading: The multiscale approach, Krasnikov, VS (Krasnikov, V. S.); Kuksin, AY (Kuksin, A. Yu.); Mayer, AE (Mayer, A. E.); Yanilkin, AV (Yanilkin, A. V.), PHYSICS OF THE SOLID STATE, 52 (7): 1386-1396 JUL 2010. (DOI: 10.1134/S1063783410070115) (abstract)
Shear rheology of extended nanoparticles, Petersen, MK (Petersen, Matt K.); Lane, JMD (Lane, J. Matthew D.); Grest, GS (Grest, Gary S.), PHYSICAL REVIEW E, 82 (1): Art. No. 010201 Part 1 JUL 13 2010. (DOI: 10.1103/PhysRevE.82.010201) (abstract)
Molecular dynamics study of mechanical properties of bismuth telluride nanofilm, Tong, Y (Tong, Yu); Yi, FJ (Yi, Fajun); Liu, LS (Liu, Lisheng); Zhai, PC (Zhai, Pengcheng); Zhang, QJ (Zhang, Qingjie), PHYSICA B-CONDENSED MATTER, 405 (15): 3190-3194 AUG 1 2010. (DOI: 10.1016/j.physb.2010.04.038) (abstract)
Electrolyte solution transport in electropolar nanotubes, Zhao, JB (Zhao, Jianbing); Culligan, PJ (Culligan, Patricia J.); Qiao, Y (Qiao, Yu); Zhou, QL (Zhou, Qulan); Li, YB (Li, Yibing); Tak, M (Tak, Moonho); Park, T (Park, Taehyo); Chen, X (Chen, Xi), JOURNAL OF PHYSICS-CONDENSED MATTER, 22 (31): Art. No. 315301 AUG 11 2010. (DOI: 10.1088/0953-8984/22/31/315301) (abstract)
Molecular Dynamics Study of the Behavior of Selected Nanoscale Building Blocks in a Gel-Phase Lipid Bilayer, Redmill, PS (Redmill, Patrick S.); McCabe, C (McCabe, Clare), JOURNAL OF PHYSICAL CHEMISTRY B, 114 (28): 9165-9172 JUL 22 2010. (DOI: 10.1021/jp1039942) (abstract)
Ice crystallization in water's "no-man's land", Moore, EB (Moore, Emily B.); Molineroa, V (Molineroa, Valeria), JOURNAL OF CHEMICAL PHYSICS, 132 (24): Art. No. 244504 JUN 28 2010. (DOI: 10.1063/1.3451112) (abstract)
Asymmetry in structural and thermo-mechanical behavior of intermetallic NiAl nanowire under tensile/compressive loading: A molecular dynamics study, Sutrakar, VK (Sutrakar, Vijay Kumar); Mahapatra, DR (Mahapatra, D. Roy), INTERMETALLICS, 18 (8): 1565-1571 AUG 2010. (DOI: 10.1016/j.intermet.2010.04.009) (abstract)
Correlation between Dynamic Heterogeneity and Local Structure in a Room-Temperature Ionic Liquid: A Molecular Dynamics Study of bmimPF6, Sarangi, SS (Sarangi, Soumya S.); Zhao, W (Zhao, Wei); Muller-Plathe, F (Mueller-Plathe, Florian); Balasubramanian, S (Balasubramanian, Sundaram), CHEMPHYSCHEM, 11 (9): 2001-2010 JUN 21 2010. (DOI: 10.1002/cphc.201000111) (abstract)
Atomistic study of edge and screw < c plus a > dislocations in magnesium, Nogaret, T (Nogaret, T.); Curtin, WA (Curtin, W. A.); Yasi, JA (Yasi, J. A.); Hector, LG (Hector, L. G., Jr.); Trinkle, DR (Trinkle, D. R.), ACTA MATERIALIA, 58 (13): 4332-4343 AUG 2010. (DOI: 10.1016/j.actamat.2010.04.022) (abstract)
Void initiation in fcc metals: Effect of loading orientation and nanocrystalline effects, Bringa, EM (Bringa, Eduardo M.); Traiviratana, S (Traiviratana, Sirirat); Meyers, MA (Meyers, Marc A.), ACTA MATERIALIA, 58 (13): 4458-4477 AUG 2010. (DOI: 10.1016/j.actamat.2010.04.043) (abstract)
Diffusion of gases across lipid membranes with OmpA channel: a molecular dynamics study, Yuan, HJ (Yuan, Huajun); Jameson, CJ (Jameson, Cynthia J.); Murad, S (Murad, Sohail), MOLECULAR PHYSICS, 108 (12): 1569-1581 2010. (DOI: 10.1080/00268976.2010.484396) (abstract)
Study of AFM-based nanometric cutting process using molecular dynamics, Zhu, PZ (Zhu, Peng-zhe); Hu, YZ (Hu, Yuan-zhong); Ma, TB (Ma, Tian-bao); Wang, H (Wang, Hui), APPLIED SURFACE SCIENCE, 256 (23): 7160-7165 SEP 15 2010. (DOI: 10.1016/j.apsusc.2010.05.044) (abstract)
Inverse martensitic transformation in Zr nanowires, Li, SZ (Li, Suzhi); Ding, XD (Ding, Xiangdong); Li, J (Li, Ju); Ren, XB (Ren, Xiaobing); Sun, J (Sun, Jun); Ma, E (Ma, Evan); Lookman, T (Lookman, Turab), PHYSICAL REVIEW B, 81 (24): Art. No. 245433 JUN 28 2010. (DOI: 10.1103/PhysRevB.81.245433) (abstract)
Boundary Conditions at the Liquid-Liquid Interface in the Presence of Surfactants, Hu, YX (Hu, Yangxu); Zhang, XR (Zhang, Xianren); Wang, WC (Wang, Wenchuan), LANGMUIR, 26 (13): 10693-10702 JUL 6 2010. (DOI: 10.1021/la101025h) (abstract)
Anisotropic Plasticity and Chain Orientation in Polymer Glasses, Ge, T (Ge, Ting); Robbins, MO (Robbins, Mark O.), JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 48 (13): 1473-1482 Sp. Iss. SI JUL 1 2010. (DOI: 10.1002/polb.22015) (abstract)
On the atomistic mechanisms of grain boundary migration in 001 twist boundaries: Molecular dynamics simulations, Yan, XN (Yan, Xinan); Zhang, H (Zhang, Hao), COMPUTATIONAL MATERIALS SCIENCE, 48 (4): 773-782 JUN 2010. (DOI: 10.1016/j.commatsci.2010.03.029) (abstract)
Molecular Dynamics Simulation on Crack Propagation for Magnesium, Xu, SS (Xu, Shusheng); Zeng, XG (Zeng, Xiangguo); Chen, HY (Chen, Huayan), ADVANCES IN FRACTURE AND DAMAGE MECHANICS VIII, 417-418: 21-24 2010. (abstract)
Model for random packing of polydisperse frictionless spheres, Corwin, EI (Corwin, Eric I.); Clusel, M (Clusel, Maxime); Siemens, AON (Siemens, Alexander O. N.); Brujic, J (Brujic, Jasna), SOFT MATTER, 6 (13): 2949-2959 2010. (DOI: 10.1039/c000984a) (abstract)
Simulations of tensile failure in glassy polymers: effect of cross-link density, Panico, M (Panico, M.); Narayanan, S (Narayanan, S.); Brinson, LC (Brinson, L. C.), MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 18 (5): Art. No. 055005 JUL 2010. (DOI: 10.1088/0965-0393/18/5/055005) (abstract)
Structure, mechanical and thermodynamic stability of vacancy clusters in Cu, Peng, Q (Peng, Qing); Zhang, X (Zhang, Xu); Lu, G (Lu, Gang), MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 18 (5): Art. No. 055009 JUL 2010. (DOI: 10.1088/0965-0393/18/5/055009) (abstract)
Interaction of dislocations with incoherent interfaces in nanoscale FCC-BCC metallic bi-layers, Shao, S (Shao, S.); Medyanik, SN (Medyanik, S. N.), MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 18 (5): Art. No. 055010 JUL 2010. (DOI: 10.1088/0965-0393/18/5/055010) (abstract)
Atomistic Simulations of Structure of Solvated Sulfonated Poly(ether ether ketone) Membranes and Their Comparisons to Nafion: I. Nanophase Segregation and Hydrophilic Domains, Mahajan, CV (Mahajan, Chetan V.); Ganesan, V (Ganesan, Venkat), JOURNAL OF PHYSICAL CHEMISTRY B, 114 (25): 8357-8366 JUL 1 2010. (DOI: 10.1021/jp104078h) (abstract)
Atomistic Simulations of Structure of Solvated Sulfonated Poly(ether ether ketone) Membranes and Their Comparisons to Nafion: II. Structure and Transport Properties of Water, Hydronium Ions, and Methanol, Mahajan, CV (Mahajan, Chetan V.); Ganesan, V (Ganesan, Venkat), JOURNAL OF PHYSICAL CHEMISTRY B, 114 (25): 8367-8373 JUL 1 2010. (DOI: 10.1021/jp1040794) (abstract)
Molecular dynamics simulation of model room temperature ionic liquids with divalent anions, Raju, SG (Raju, S. G.); Balasubramanian, S (Balasubramanian, S.), INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRY, 49 (5-6): 721-726 Sp. Iss. SI MAY-JUN 2010. (abstract)
Molecular dynamics investigation on the atomic-scale indentation and friction behaviors between diamond tips and copper substrate, Shen, B (Shen, Bin); Sun, FH (Sun, Fanghong), DIAMOND AND RELATED MATERIALS, 19 (7-9): 723-728 Sp. Iss. SI JUL-SEP 2010. (DOI: 10.1016/j.diamond.2010.01.034) (abstract)
Precursor Film in Dynamic Wetting, Electrowetting, and Electro-Elasto-Capillarity, Yuan, QZ (Yuan, Quanzi); Zhao, YP (Zhao, Ya-Pu), PHYSICAL REVIEW LETTERS, 104 (24): Art. No. 246101 JUN 16 2010. (DOI: 10.1103/PhysRevLett.104.246101) (abstract)
Dual diffusion mechanism of argon confined in single-walled carbon nanotube bundles, Liu, YC (Liu, Ying-Chun); Moore, JD (Moore, Joshua D.); Roussel, TJ (Roussel, Thomas J.); Gubbins, KE (Gubbins, Keith E.), PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 12 (25): 6632-6640 2010. (DOI: 10.1039/b927152j) (abstract)
Two-Phase Thermodynamic Model for Efficient and Accurate Absolute Entropy of Water from Molecular Dynamics Simulations, Lin, ST (Lin, Shiang-Tai); Maiti, PK (Maiti, Prabal K.); Goddard, WA (Goddard, William A., III), JOURNAL OF PHYSICAL CHEMISTRY B, 114 (24): 8191-8198 JUN 24 2010. (DOI: 10.1021/jp103120q) (abstract)
Energetics of Pb heterostructures formation on the Cu (111) in the early stage of the deposition process, Lee, EK (Lee, Eung-Kwan); Choi, H (Choi, Heechae); Lee, SG (Lee, Soon-Gun); Chung, YC (Chung, Yong-Chae), JOURNAL OF APPLIED PHYSICS, 107 (11): Art. No. 114315 JUN 1 2010. (DOI: 10.1063/1.3445263) (abstract)
Dynamic fracture kinetics, influence of temperature and microstructure in the atomistic model of aluminum, Kuksin, A (Kuksin, Alexey); Norman, G (Norman, Genri); Stegailov, V (Stegailov, Vladimir); Yanilkin, A (Yanilkin, Alexey); Zhilyaev, P (Zhilyaev, Petr), INTERNATIONAL JOURNAL OF FRACTURE, 162 (1-2): 127-136 Sp. Iss. SI MAR 2010. (DOI: 10.1007/s10704-009-9424-6) (abstract)
A Framework for End-to-End Simulation of High-performance Computing Systems, Denzel, WE (Denzel, Wolfgang E.); Li, JA (Li, Jian); Walker, P (Walker, Peter); Jin, YH (Jin, Yuho), SIMULATION-TRANSACTIONS OF THE SOCIETY FOR MODELING AND SIMULATION INTERNATIONAL, 86 (5-6): 331-350 MAY-JUN 2010. (DOI: 10.1177/0037549709340840) (abstract)
Effective Elasticity of a Flexible Filament Bound to a Deformable Cylindrical Surface, Saric, A (Saric, Andela); Pamies, JC (Pamies, Josep C.); Cacciuto, A (Cacciuto, Angelo), PHYSICAL REVIEW LETTERS, 104 (22): Art. No. 226101 JUN 3 2010. (DOI: 10.1103/PhysRevLett.104.226101) (abstract)
Spontaneous Asymmetry of Coated Spherical Nanoparticles in Solution and at Liquid-Vapor Interfaces, Lane, JMD (Lane, J. Matthew D.); Grest, GS (Grest, Gary S.), PHYSICAL REVIEW LETTERS, 104 (23): Art. No. 235501 JUN 9 2010. (DOI: 10.1103/PhysRevLett.104.235501) (abstract)
Compressive pseudoelastic behavior in copper nanowires, Lee, S (Lee, Sangjin); Lee, B (Lee, Byeongyong); Cho, M (Cho, Maenghyo), PHYSICAL REVIEW B, 81 (22): Art. No. 224103 JUN 8 2010. (DOI: 10.1103/PhysRevB.81.224103) (abstract)
Molecular dynamics study of the ordering of carbon in highly supersaturated alpha-Fe, Sinclair, CW (Sinclair, C. W.); Perez, M (Perez, M.); Veiga, RGA (Veiga, R. G. A.); Weck, A (Weck, A.), PHYSICAL REVIEW B, 81 (22): Art. No. 224204 JUN 9 2010. (DOI: 10.1103/PhysRevB.81.224204) (abstract)
Capillary force induced structural deformation in liquid infiltrated elastic circular tubes, Yang, Y (Yang, Y.); Gao, YF (Gao, Y. F.); Sun, DY (Sun, D. Y.); Asta, M (Asta, M.); Hoyt, JJ (Hoyt, J. J.), PHYSICAL REVIEW B, 81 (24): Art. No. 241407 JUN 9 2010. (DOI: 10.1103/PhysRevB.81.241407) (abstract)
A molecular simulation analysis of producing monatomic carbon chains by stretching ultranarrow graphene nanoribbons, Qi, ZA (Qi, Zenan); Zhao, FP (Zhao, Fengpeng); Zhou, XZ (Zhou, Xiaozhou); Sun, ZH (Sun, Zehui); Park, HS (Park, Harold S.); Wu, HA (Wu, Hengan), NANOTECHNOLOGY, 21 (26): Art. No. 265702 JUL 2 2010. (DOI: 10.1088/0957-4484/21/26/265702) (abstract)
In silico assembly and nanomechanical characterization of carbon nanotube buckypaper, Cranford, SW (Cranford, Steven W.); Buehler, MJ (Buehler, Markus J.), NANOTECHNOLOGY, 21 (26): Art. No. 265706 JUL 2 2010. (DOI: 10.1088/0957-4484/21/26/265706) (abstract)
The geometric structure of single-walled nanotubes, Lee, RKF (Lee, Richard K. F.); Cox, BJ (Cox, Barry J.); Hill, JM (Hill, James M.), NANOSCALE, 2 (6): 859-872 2010. (DOI: 10.1039/b9nr00433e) (abstract)
Carbon nanotube-textured sand for controlling bioavailability of contaminated sediments, Ma, XM (Ma, Xingmao); Anand, D (Anand, Deepti); Zhang, XF (Zhang, Xianfeng); Tsige, M (Tsige, Mesfin); Talapatra, S (Talapatra, Saikat), NANO RESEARCH, 3 (6): 412-422 JUN 2010. (DOI: 10.1007/s12274-010-1046-9) (abstract)
Dislocation-interface interaction in nanoscale fcc metallic bilayers, Shao, SA (Shao, Shuai); Medyanik, SN (Medyanik, Sergey N.), MECHANICS RESEARCH COMMUNICATIONS, 37 (3): 315-319 APR 2010. (DOI: 10.1016/j.mechrescom.2010.03.007) (abstract)
Designed AB Copolymers as Efficient Stabilizers of Colloidal Particles, Perelstein, OE (Perelstein, Oleg E.); Ivanov, VA (Ivanov, Viktor A.); Moller, M (Moeller, Martin); Potemkin, II (Potemkin, Igor I.), MACROMOLECULES, 43 (12): 5442-5449 JUN 22 2010. (DOI: 10.1021/ma100585g) (abstract)
Atomistic study of deposition process of Al thin film on Cu substrate, Cao, YZ (Cao, Yongzhi); Zhang, JJ (Zhang, Junjie); Sun, T (Sun, Tao); Yan, YD (Yan, Yongda); Yu, FL (Yu, Fuli), APPLIED SURFACE SCIENCE, 256 (20): 5993-5997 AUG 1 2010. (DOI: 10.1016/j.apsusc.2010.03.107) (abstract)
Molecular dynamic simulations of nanoindentation in aluminum thin film on silicon substrate, Peng, P (Peng, Ping); Liao, GL (Liao, Guanglan); Shi, TL (Shi, Tielin); Tang, ZR (Tang, Zirong); Gao, Y (Gao, Yang), APPLIED SURFACE SCIENCE, 256 (21): 6284-6290 AUG 15 2010. (DOI: 10.1016/j.apsusc.2010.04.005) (abstract)
Investigation on sintering mechanism of nanoscale tungsten powder based on atomistic simulation, Moitra, A (Moitra, Amitava); Kim, S (Kim, Sungho); Kim, SG (Kim, Seong-Gon); Park, SJ (Park, Seong Jin); German, RM (German, Randall M.); Horstemeyer, MF (Horstemeyer, Mark F.), ACTA MATERIALIA, 58 (11): 3939-3951 JUN 2010. (DOI: 10.1016/j.actamat.2010.03.033) (abstract)
Large Scale Simulations, Ghiorso, MS (Ghiorso, Mark S.); Spera, FJ (Spera, Frank J.), THEORETICAL AND COMPUTATIONAL METHODS IN MINERAL PHYSICS: GEOPHYSICAL APPLICATIONS, 71: 437-463 2010. (DOI: 10.2138/rmg.2010.71.20) (abstract)
Reactive forcefield for simulating gold surfaces and nanoparticles, Keith, JA (Keith, John A.); Fantauzzi, D (Fantauzzi, Donato); Jacob, T (Jacob, Timo); van Duin, ACT (van Duin, Adri C. T.), PHYSICAL REVIEW B, 81 (23): Art. No. 235404 JUN 2 2010. (DOI: 10.1103/PhysRevB.81.235404) (abstract)
Cones, Pringles, and Grain Boundary Landscapes in Graphene Topology, Liu, YY (Liu, Yuanyue); Yakobson, BI (Yakobson, Boris I.), NANO LETTERS, 10 (6): 2178-2183 JUN 2010. (DOI: 10.1021/nl100988r) (abstract)
A Many-Body Dissipative Particle Dynamics Study of Spontaneous Capillary Imbibition and Drainage, Chen, C (Chen, Chen); Gao, CN (Gao, Chunning); Zhuang, L (Zhuang, Lin); Li, XF (Li, Xuefeng); Wu, PC (Wu, Pingcang); Dong, JF (Dong, Jinfeng); Lu, JT (Lu, Juntao), LANGMUIR, 26 (12): 9533-9538 JUN 15 2010. (DOI: 10.1021/1a100105f) (abstract)
First-Principles Based Approaches to Nano-Mechanical and Biomimetic Characterization of Polymer-Based Hydrogel Networks for Cartilage Scaffold-Supported Therapies, Jaramillo-Botero, A (Jaramillo-Botero, Andres); Blanco, M (Blanco, Mario); Li, YY (Li, Youyong); McGuinness, G (McGuinness, Garrett); Goddard, WA (Goddard, William A., III), JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 7 (7): 1238-1256 Sp. Iss. SI JUL 2010. (DOI: 10.1166/jctn.2010.1477) (abstract)
An investigation of the phonon properties of silicon nanowires, Huang, MJ (Huang, Mei-Jiau); Weng, CC (Weng, Chieu-Chou); Chang, TM (Chang, Tai-Ming), INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 49 (7): 1095-1102 JUL 2010. (DOI: 10.1016/j.ijthermalsci.2010.02.002) (abstract)
Stress-Temperature Scaling for Steady-State Flow in Metallic Glasses, Guan, PF (Guan, Pengfei); Chen, MW (Chen, Mingwei); Egami, T (Egami, Takeshi), PHYSICAL REVIEW LETTERS, 104 (20): Art. No. 205701 MAY 21 2010. (DOI: 10.1103/PhysRevLett.104.205701) (abstract)
Nanoscale Metal-Metal Contact Physics from Molecular Dynamics: The Strongest Contact Size, Kim, H (Kim, Hojin); Strachan, A (Strachan, Alejandro), PHYSICAL REVIEW LETTERS, 104 (21): Art. No. 215504 MAY 28 2010. (DOI: 10.1103/PhysRevLett.104.215504) (abstract)
Tuning the thermal conductivity of polymers with mechanical strains, Liu, J (Liu, Jun); Yang, RG (Yang, Ronggui), PHYSICAL REVIEW B, 81 (17): Art. No. 174122 MAY 1 2010. (DOI: 10.1103/PhysRevB.81.174122) (abstract)
Study of defects in Pd thin films on Au(100) using molecular dynamics, Pereira, ZS (Pereira, Z. S.); da Silva, EZ (da Silva, E. Z.), PHYSICAL REVIEW B, 81 (19): Art. No. 195417 MAY 15 2010. (DOI: 10.1103/PhysRevB.81.195417) (abstract)
Eigenstress model for surface stress of solids, Zhang, TY (Zhang, Tong-Yi); Wang, ZJ (Wang, Zhi-Jia); Chan, WK (Chan, Wing-Kin), PHYSICAL REVIEW B, 81 (19): Art. No. 195427 MAY 15 2010. (DOI: 10.1103/PhysRevB.81.195427) (abstract)
Nature of step-edge barriers for small organic molecules, Goose, JE (Goose, Joseph E.); First, EL (First, Eric L.); Clancy, P (Clancy, Paulette), PHYSICAL REVIEW B, 81 (20): Art. No. 205310 MAY 15 2010. (DOI: 10.1103/PhysRevB.81.205310) (abstract)
Supercritical fluid behavior at nanoscale interfaces: Implications for CO2 sequestration in geologic formations, Cole, DR (Cole, D. R.); Chialvo, AA (Chialvo, A. A.); Rother, G (Rother, G.); Vlcek, L (Vlcek, L.); Cummings, PT (Cummings, P. T.), PHILOSOPHICAL MAGAZINE, 90 (17-18): 2339-2363 2010. (DOI: 10.1080/14786430903559458) (abstract)
Structure and cleavage energy of surfactant-modified clay minerals: Influence of CEC, head group and chain length, Fu, YT (Fu, Yao-Tsung); Heinz, H (Heinz, Hendrik), PHILOSOPHICAL MAGAZINE, 90 (17-18): 2415-2424 2010. (DOI: 10.1080/14786430903559490) (abstract)
Zwitterionic Lipid Assemblies: Molecular Dynamics Studies of Monolayers, Bilayers, and Vesicles Using a New Coarse Grain Force Field, Shinoda, W (Shinoda, Wataru); DeVane, R (DeVane, Russell); Klein, ML (Klein, Michael L.), JOURNAL OF PHYSICAL CHEMISTRY B, 114 (20): 6836-6849 MAY 27 2010. (DOI: 10.1021/jp9107206) (abstract)
A Methane-Water Model for Coarse-Grained Simulations of Solutions and Clathrate Hydrates, Jacobson, LC (Jacobson, Liam C.); Molinero, V (Molinero, Valeria), JOURNAL OF PHYSICAL CHEMISTRY B, 114 (21): 7302-7311 JUN 3 2010. (DOI: 10.1021/jp1013576) (abstract)
Liquid-Vapor Oscillations of Water Nanoconfined between Hydrophobic Disks: Thermodynamics and Kinetics, Xu, LM (Xu, Limei); Molinero, V (Molinero, Valeria), JOURNAL OF PHYSICAL CHEMISTRY B, 114 (21): 7320-7328 JUN 3 2010. (DOI: 10.1021/jp102443m) (abstract)
Molecular dynamic simulation of fission fragment induced thermal spikes in UO2: Sputtering and bubble re-solution, Huang, M (Huang, M.); Schwen, D (Schwen, D.); Averback, RS (Averback, R. S.), JOURNAL OF NUCLEAR MATERIALS, 399 (2-3): 175-180 APR 30 2010. (DOI: 10.1016/j.jnucmat.2010.01.015) (abstract)
Unsteady Shear of Dense Assemblies of Cohesive Granular Materials under Constant Volume Conditions, Aarons, LR (Aarons, Lee R.); Sun, J (Sun, Jin); Sundaresan, S (Sundaresan, Sankaran), INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 49 (11): 5153-5165 JUN 2 2010. (DOI: 10.1021/ie901187w) (abstract)
Reconfigurable Assemblies of Shape-Changing Nanorods, Nguyen, TD (Nguyen, Trung Dac); Glotzer, SC (Glotzer, Sharon C.), ACS NANO, 4 (5): 2585-2594 MAY 2010. (DOI: 10.1021/nn901725b) (abstract)
A molecular dynamics simulation of (110) surface premelting in Ni, Song, H (Song, H.); Fensin, SJ (Fensin, S. J.); Asta, M (Asta, M.); Hoyt, JJ (Hoyt, J. J.), SCRIPTA MATERIALIA, 63 (1): 128-131 JUL 2010. (DOI: 10.1016/j.scriptamat.2010.03.032) (abstract)
Mechanical properties of methyl functionalized graphene: a molecular dynamics study, Pei, QX (Pei, Qing-Xiang); Zhang, YW (Zhang, Yong-Wei); Shenoy, VB (Shenoy, Vivek B.), NANOTECHNOLOGY, 21 (11): Art. No. 115709 MAR 19 2010. (DOI: 10.1088/0957-4484/21/11/115709) (abstract)
Effects of temperature and tilt angle on the grain boundary structure in silicon oxide: Molecular dynamics study, Kim, SJ (Kim, Sae-Jin); Choi, JH (Choi, Jung-Hae); Lee, SC (Lee, Seung-Cheol); Park, C (Park, Chan), METALS AND MATERIALS INTERNATIONAL, 16 (2): 163-169 APR 2010. (DOI: 10.1007/s12540-010-0402-3) (abstract)
Rotational relaxation times of individual compounds within simulations of molecular asphalt models, Zhang, LQ (Zhang, Liqun); Greenfield, ML (Greenfield, Michael L.), JOURNAL OF CHEMICAL PHYSICS, 132 (18): Art. No. 184502 MAY 14 2010. (DOI: 10.1063/1.3416913) (abstract)
Effect of particle shape and charge on bulk rheology of nanoparticle suspensions, Heine, DR (Heine, David R.); Petersen, MK (Petersen, Matt K.); Grest, GS (Grest, Gary S.), JOURNAL OF CHEMICAL PHYSICS, 132 (18): Art. No. 184509 MAY 14 2010. (DOI: 10.1063/1.3419071) (abstract)
Static properties of polymer melts in two dimensions, Meyer, H (Meyer, H.); Wittmer, JP (Wittmer, J. P.); Kreer, T (Kreer, T.); Johner, A (Johner, A.); Baschnagel, J (Baschnagel, J.), JOURNAL OF CHEMICAL PHYSICS, 132 (18): Art. No. 184904 MAY 14 2010. (DOI: 10.1063/1.3429350) (abstract)
Effects of valences of salt ions at various concentrations on charged dendrimers, Tian, WD (Tian, Wen-de); Ma, YQ (Ma, Yu-qiang), SOFT MATTER, 6 (6): 1308-1316 2010. (DOI: 10.1039/b923960j) (abstract)
Geometric methods for microstructure rendition and atomic characterization of poly- and nano-crystalline materials, Xu, T (Xu, Tao); Li, M (Li, Mo), PHILOSOPHICAL MAGAZINE, 90 (16): 2191-2222 2010. (DOI: 10.1080/14786431003630843) (abstract)
Molecular Simulation of Polyelectrolye Conformational Dynamics under an AC Electric Field, Liu, HJ (Liu, Hongjun); Zhu, YX (Zhu, Yingxi); Magnin, E (Magnin, Edward), MACROMOLECULES, 43 (10): 4805-4813 MAY 25 2010. (DOI: 10.1021/ma1003541) (abstract)
Coarse-Grained Molecular Dynamics Simulations of DNA Condensation by Block Copolymer and Formation of Core-Corona Structures, Ziebarth, J (Ziebarth, Jesse); Wang, YM (Wang, Yongmei), JOURNAL OF PHYSICAL CHEMISTRY B, 114 (19): 6225-6232 MAY 20 2010. (DOI: 10.1021/jp908327q) (abstract)
Coarse-Grained Potential Models for Phenyl-Based Molecules: I. Parametrization Using Experimental Data, DeVane, R (DeVane, Russell); Klein, ML (Klein, Michael L.); Chiu, CC (Chiu, Chi-cheng); Nielsen, SO (Nielsen, Steven O.); Shinoda, W (Shinoda, Wataru); Moore, PB (Moore, Preston B.), JOURNAL OF PHYSICAL CHEMISTRY B, 114 (19): 6386-6393 MAY 20 2010. (DOI: 10.1021/jp9117369) (abstract)
Coarse-Grained Potential Models for Phenyl-Based Molecules: II. Application to Fullerenes, Chiu, CC (Chiu, Chi-cheng); DeVane, R (DeVane, Russell); Klein, ML (Klein, Michael L.); Shinoda, W (Shinoda, Wataru); Moore, PB (Moore, Preston B.); Nielsen, SO (Nielsen, Steven O.), JOURNAL OF PHYSICAL CHEMISTRY B, 114 (19): 6394-6400 MAY 20 2010. (DOI: 10.1021/jp9117375) (abstract)
Role of Cation Symmetry in Intermolecular Structure and Dynamics of Room Temperature Ionic Liquids: Simulation Studies, Raju, SG (Raju, S. G.); Balasubramanian, S (Balasubramanian, S.), JOURNAL OF PHYSICAL CHEMISTRY B, 114 (19): 6455-6463 MAY 20 2010. (DOI: 10.1021/jp9120673) (abstract)
Bioinspired nanoporous silicon provides great toughness at great deformability, Garcia, AP (Garcia, Andre P.); Buehler, MJ (Buehler, Markus J.), COMPUTATIONAL MATERIALS SCIENCE, 48 (2): 303-309 APR 2010. (DOI: 10.1016/j.commatsci.2010.01.011) (abstract)
Molecular dynamics study on thermo-mechanical properties of bismuth telluride bulk, Tong, Y (Tong, Yu); Yi, FJ (Yi, Fajun); Liu, LS (Liu, Lisheng); Zhai, PC (Zhai, Pengcheng); Zhang, QJ (Zhang, Qingjie), COMPUTATIONAL MATERIALS SCIENCE, 48 (2): 343-348 APR 2010. (DOI: 10.1016/j.commatsci.2010.01.019) (abstract)
Adsorption and diffusion of argon confined in ordered and disordered microporous carbons, Moore, JD (Moore, Joshua D.); Palmer, JC (Palmer, Jeremy C.); Liu, YC (Liu, Ying-Chun); Roussel, TJ (Roussel, Thomas J.); Brennan, JK (Brennan, John K.); Gubbins, KE (Gubbins, Keith E.), APPLIED SURFACE SCIENCE, 256 (17): 5131-5136 JUN 15 2010. (DOI: 10.1016/j.apsusc.2009.12.071) (abstract)
High-Efficiency Mechanical Energy Storage and Retrieval Using Interfaces in Nanowires, Li, SZ (Li, Suzhi); Ding, XD (Ding, Xiangdong); Li, J (Li, Ju); Ren, XB (Ren, Xiaobing); Sun, J (Sun, Jun); Ma, E (Ma, Evan), NANO LETTERS, 10 (5): 1774-1779 MAY 2010. (DOI: 10.1021/nl100263p) (abstract)
Examining the Origins of the Hydration Force Between Lipid Bilayers Using All-Atom Simulations, Gentilcore, AN (Gentilcore, Anastasia N.); Michaud-Agrawal, N (Michaud-Agrawal, Naveen); Crozier, PS (Crozier, Paul S.); Stevens, MJ (Stevens, Mark J.); Woolf, TB (Woolf, Thomas B.), JOURNAL OF MEMBRANE BIOLOGY, 235 (1): 1-15 MAY 2010. (DOI: 10.1007/s00232-010-9249-2) (abstract)
Mesoscale hydrodynamics via stochastic rotation dynamics: Comparison with Lennard-Jones fluid, Petersen, MK (Petersen, Matt K.); Lechman, JB (Lechman, Jeremy B.); Plimpton, SJ (Plimpton, Steven J.); Grest, GS (Grest, Gary S.); in't Veld, PJ (in't Veld, Pieter J.); Schunk, PR (Schunk, P. R.), JOURNAL OF CHEMICAL PHYSICS, 132 (17): Art. No. 174106 MAY 7 2010. (DOI: 10.1063/1.3419070) (abstract)
Atom-by-atom simulations of chemical vapor deposition of nanoporous hydrogenated silicon nitride, Houska, J (Houska, J.); Klemberg-Sapieha, JE (Klemberg-Sapieha, J. E.); Martinu, L (Martinu, L.), JOURNAL OF APPLIED PHYSICS, 107 (8): Art. No. 083501 APR 15 2010. (DOI: 10.1063/1.3371680) (abstract)
Distribution and Diffusion of Water in Model Epoxy Molding Compound: Molecular Dynamics Simulation Approach, Lee, SG (Lee, Seung Geol); Jang, SS (Jang, Seung Soon); Kim, J (Kim, Jongman); Kim, G (Kim, Gene), IEEE TRANSACTIONS ON ADVANCED PACKAGING, 33 (2): 333-339 MAY 2010. (DOI: 10.1109/TADVP.2009.2033570) (abstract)
Molecular dynamics simulation of collective behaviour of Xe in UO2, Tian, XF (Tian Xiao-Feng); Long, CS (Long Chong-Sheng); Zhu, ZH (Zhu Zheng-He); Gao, T (Gao Tao), CHINESE PHYSICS B, 19 (5): Art. No. 057102 MAY 2010. (DOI: 10.1088/1674-1056/19/5/057102) (abstract)
beta-Sn grain-boundary structure and self-diffusivity via molecular dynamics simulations, Sellers, MS (Sellers, Michael S.); Schultz, AJ (Schultz, Andrew J.); Basaran, C (Basaran, Cemal); Kofke, DA (Kofke, David A.), PHYSICAL REVIEW B, 81 (13): Art. No. 134111 APR 1 2010. (DOI: 10.1103/PhysRevB.81.134111) (abstract)
Coupling between chemical and dynamic heterogeneities in a multicomponent bulk metallic glass, Fujita, T (Fujita, T.); Guan, PF (Guan, P. F.); Sheng, HW (Sheng, H. W.); Inoue, A (Inoue, A.); Sakurai, T (Sakurai, T.); Chen, MW (Chen, M. W.), PHYSICAL REVIEW B, 81 (14): Art. No. 140204 APR 1 2010. (DOI: 10.1103/PhysRevB.81.140204) (abstract)
Force-matched embedded-atom method potential for niobium, Fellinger, MR (Fellinger, Michael R.); Park, H (Park, Hyoungki); Wilkins, JW (Wilkins, John W.), PHYSICAL REVIEW B, 81 (14): Art. No. 144119 APR 1 2010. (DOI: 10.1103/PhysRevB.81.144119) (abstract)
Atomic transformation pathways from terahertz radiation generated by shock-induced phase transformations, Reed, EJ (Reed, Evan J.), PHYSICAL REVIEW B, 81 (14): Art. No. 144123 APR 1 2010. (DOI: 10.1103/PhysRevB.81.144123) (abstract)
Molecular dynamics simulation of thermal boundary conductance between carbon nanotubes and SiO2, Ong, ZY (Ong, Zhun-Yong); Pop, E (Pop, Eric), PHYSICAL REVIEW B, 81 (15): Art. No. 155408 APR 15 2010. (DOI: 10.1103/PhysRevB.81.155408) (abstract)
Effects of twin and surface facet on strain-rate sensitivity of gold nanowires at different temperatures, Deng, C (Deng, Chuang); Sansoz, F (Sansoz, Frederic), PHYSICAL REVIEW B, 81 (15): Art. No. 155430 APR 15 2010. (DOI: 10.1103/PhysRevB.81.155430) (abstract)
Supported bimetallic Pt-Au nanoparticles: Structural features predicted by molecular dynamics simulations, Morrow, BH (Morrow, Brian H.); Striolo, A (Striolo, Alberto), PHYSICAL REVIEW B, 81 (15): Art. No. 155437 APR 15 2010. (DOI: 10.1103/PhysRevB.81.155437) (abstract)
Development of a Transferable Reactive Force Field for Cobalt, LaBrosse, MR (LaBrosse, Matthew R.); Johnson, JK (Johnson, J. Karl); van Duin, ACT (van Duin, Adri C. T.), JOURNAL OF PHYSICAL CHEMISTRY A, 114 (18): 5855-5861 MAY 13 2010. (DOI: 10.1021/jp911867r) (abstract)
The multiscale coarse-graining method. VI. Implementation of three-body coarse-grained potentials, Larini, L (Larini, Luca); Lu, LY (Lu, Lanyuan); Voth, GA (Voth, Gregory A.), JOURNAL OF CHEMICAL PHYSICS, 132 (16): Art. No. 164107 APR 28 2010. (DOI: 10.1063/1.3394863) (abstract)
Recrystallization of picosecond laser-melted ZnO nanoparticles in a liquid: A molecular dynamics study, Hu, M (Hu, Ming); Poulikakos, D (Poulikakos, Dimos); Grigoropoulos, CP (Grigoropoulos, Costas P.); Pan, H (Pan, Heng), JOURNAL OF CHEMICAL PHYSICS, 132 (16): Art. No. 164504 APR 28 2010. (DOI: 10.1063/1.3407438) (abstract)
Liquid crystal phase and waterlike anomalies in a core-softened shoulder-dumbbells system, de Oliveira, AB (de Oliveira, Alan Barros); Neves, EB (Neves, Eduardo B.); Gavazzoni, C (Gavazzoni, Cristina); Paukowski, JZ (Paukowski, Juliana Z.); Netz, PA (Netz, Paulo A.); Barbosa, MC (Barbosa, Marcia C.), JOURNAL OF CHEMICAL PHYSICS, 132 (16): Art. No. 164505 APR 28 2010. (DOI: 10.1063/1.3386384) (abstract)
Dynamics of impinging nanoscale jets, Balasubramanian, G (Balasubramanian, Ganesh); Puri, IK (Puri, Ishwar K.); Ragab, SA (Ragab, Saad A.), CHEMICAL PHYSICS LETTERS, 491 (4-6): 177-182 MAY 17 2010. (DOI: 10.1016/j.cplett.2010.04.008) (abstract)
Heat capacities of both PMMA stereomers: Comparison between atomistic simulation and experimental data, Soldera, A (Soldera, Armand); Metatla, N (Metatla, Noureddine); Beaudoin, A (Beaudoin, Alexandre); Said, S (Said, Sylvere); Grohens, Y (Grohens, Yves), POLYMER, 51 (9): 2106-2111 APR 20 2010. (DOI: 10.1016/j.polymer.2010.03.003) (abstract)
A direct method to calculate thermal conductivity and its application in solid HMX, Long, Y (Long, Y.); Chen, J (Chen, J.); Liu, YG (Liu, Y. G.); Nie, FD (Nie, F. D.); Sun, JS (Sun, J. S.), JOURNAL OF PHYSICS-CONDENSED MATTER, 22 (18): Art. No. 185404 MAY 12 2010. (DOI: 10.1088/0953-8984/22/18/185404) (abstract)
Viscosities of the Mixtures of 1-Ethyl-3-Methylimidazolium Chloride with Water, Acetonitrile and Glucose: A Molecular Dynamics Simulation and Experimental Study, Chen, T (Chen, Ting); Chidambaram, M (Chidambaram, Mandan); Lin, ZP (Lin, Zhiping); Smit, B (Smit, Berend); Bell, AT (Bell, Alexis T.), JOURNAL OF PHYSICAL CHEMISTRY B, 114 (17): 5790-5794 MAY 6 2010. (DOI: 10.1021/jp911372j) (abstract)
Formation of parallel (111) twin boundaries in silicon growth from the melt explained by molecular dynamics simulations, Pohl, J (Pohl, Johan); Muller, M (Mueller, Michael); Seidl, A (Seidl, Albrecht); Albe, K (Albe, Karsten), JOURNAL OF CRYSTAL GROWTH, 312 (8): 1411-1415 APR 1 2010. (DOI: 10.1016/j.jcrysgro.2009.09.043) (abstract)
Computational Screening of Biomolecular Adsorption and Self-Assembly on Nanoscale Surfaces, Heinz, H (Heinz, Hendrik), JOURNAL OF COMPUTATIONAL CHEMISTRY, 31 (7): 1564-1568 MAY 2010. (DOI: 10.1002/jcc.21421) (abstract)
Compression-induced transformation of aldehydes into polyethers: A first-principles molecular dynamics study, Mosey, NJ (Mosey, Nicholas J.), JOURNAL OF CHEMICAL PHYSICS, 132 (13): Art. No. 134513 APR 7 2010. (DOI: 10.1063/1.3374410) (abstract)
Main phase transition in lipid bilayers: Phase coexistence and line tension in a soft, solvent-free, coarse-grained model, Homberg, M (Hoemberg, Martin); Muller, M (Mueller, Marcus), JOURNAL OF CHEMICAL PHYSICS, 132 (15): Art. No. 155104 APR 21 2010. (DOI: 10.1063/1.3369005) (abstract)
A COMPONENT-BASED FRAMEWORK FOR SMOOTHED PARTICLE HYDRODYNAMICS SIMULATIONS OF REACTIVE FLUID FLOW IN POROUS MEDIA, Palmer, B (Palmer, Bruce); Gurumoorthi, V (Gurumoorthi, Vidhya); Tartakovsky, A (Tartakovsky, Alexandre); Scheibe, T (Scheibe, Tim), INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS, 24 (2): 228-239 MAY 2010. (DOI: 10.1177/1094342009358415) (abstract)
Node Placement Method by Bubble Simulation and Its Application, Liu, Y (Liu, Ying); Nie, YF (Nie, Yufeng); Zhang, WW (Zhang, Weiwei); Wang, L (Wang, Lei), CMES-COMPUTER MODELING IN ENGINEERING & SCIENCES, 55 (1): 89-109 JAN 2010. (abstract)
Hydrogen Bond Networks in Graphene Oxide Composite Paper: Structure and Mechanical Properties, Medhekar, NV (Medhekar, Nikhil V.); Ramasubramaniam, A (Ramasubramaniam, Ashwin); Ruoff, RS (Ruoff, Rodney S.); Shenoy, VB (Shenoy, Vivek B.), ACS NANO, 4 (4): 2300-2306 APR 2010. (DOI: 10.1021/nn901934u) (abstract)
Coupled effects of size and uniaxial force on phase transitions in copper nanowires, Zhu, JW (Zhu, Jianwei); Shi, DN (Shi, Daning); Zhao, JJ (Zhao, Jijun); Wang, BL (Wang, Baolin), NANOTECHNOLOGY, 21 (18): Art. No. 185703 MAY 7 2010. (DOI: 10.1088/0957-4484/21/18/185703) (abstract)
Reply to Comment on "Entangled Polymer Melts: Relation between Plateau Modulus and Stress Autocorrelation Function", Lee, WB (Lee, Won Bo); Halverson, J (Halverson, Jonathan); Kremer, K (Kremer, Kurt), MACROMOLECULES, 43 (8): 3984-3985 APR 27 2010. (DOI: 10.1021/ma1004502) (abstract)
Effects of grain size and grain boundaries on defect production in nanocrystalline 3C-SiC, Swaminathan, N (Swaminathan, N.); Kamenski, PJ (Kamenski, Paul J.); Morgan, D (Morgan, Dane); Szlufarska, I (Szlufarska, Izabela), ACTA MATERIALIA, 58 (8): 2843-2853 MAY 2010. (DOI: 10.1016/j.actamat.2010.01.009) (abstract)
Direct evidence for fluid-solid transition of nanoconfined fluids, Docherty, H (Docherty, Hugh); Cummings, PT (Cummings, Peter T.), SOFT MATTER, 6 (8): 1640-1643 2010. (DOI: 10.1039/c000821d) (abstract)
Freezing, melting and structure of ice in a hydrophilic nanopore, Moore, EB (Moore, Emily B.); de la Llave, E (de la Llave, Ezequiel); Welke, K (Welke, Kai); Scherlis, DA (Scherlis, Damian A.); Molinero, V (Molinero, Valeria), PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 12 (16): 4124-4134 2010. (DOI: 10.1039/b919724a) (abstract)
Atomistic modeling of beta-Sn surface energies and adatom diffusivity, Sellers, MS (Sellers, Michael S.); Schultz, AJ (Schultz, Andrew J.); Basaran, C (Basaran, Cemal); Kofke, DA (Kofke, David A.), APPLIED SURFACE SCIENCE, 256 (13): 4402-4407 APR 15 2010. (DOI: 10.1016/j.apsusc.2010.02.038) (abstract)
A closer look at the local responses of twin and grain boundaries in Cu to stress at the nanoscale with possible transition from the P-H to the inverse P-H relation, Yue, L (Yue, L.); Zhang, H (Zhang, H.); Li, DY (Li, D. Y.), ACTA MATERIALIA, 58 (7): 2677-2684 APR 2010. (DOI: 10.1016/j.actamat.2009.12.054) (abstract)
The anisotropy of shock-induced melting of Pt observed in molecular dynamics simulations, Liu, ZL (Liu, Zhong-Li); Yang, JH (Yang, Jie-Hui); Zhao, ZG (Zhao, Zhi-Guo); Cai, LC (Cai, Ling-Cang); Jing, FQ (Jing, Fu-Qian), PHYSICS LETTERS A, 374 (13-14): 1579-1584 MAR 29 2010. (DOI: 10.1016/j.physleta.2010.01.063) (abstract)
Structural disjoining potential for grain-boundary premelting and grain coalescence from molecular-dynamics simulations, Fensin, SJ (Fensin, Saryu J.); Olmsted, D (Olmsted, David); Buta, D (Buta, Dorel); Asta, M (Asta, Mark); Karma, A (Karma, Alain); Hoyt, JJ (Hoyt, J. J.), PHYSICAL REVIEW E, 81 (3): Art. No. 031601 Part 1 MAR 2010. (DOI: 10.1103/PhysRevE.81.031601) (abstract)
Analytical model and molecular dynamics simulations of the size dependence of flow stress in amorphous intermetallic nanowires at temperatures near the glass transition, Wei, YJ (Wei, Yujie); Bower, AF (Bower, Allan F.); Gao, HJ (Gao, Huajian), PHYSICAL REVIEW B, 81 (12): Art. No. 125402 MAR 2010. (DOI: 10.1103/PhysRevB.81.125402) (abstract)
Phonon instabilities in uniaxially compressed fcc metals as seen in molecular dynamics simulations, Kimminau, G (Kimminau, Giles); Erhart, P (Erhart, Paul); Bringa, EM (Bringa, Eduardo M.); Remington, B (Remington, Bruce); Wark, JS (Wark, Justin S.), PHYSICAL REVIEW B, 81 (9): Art. No. 092102 MAR 1 2010. (DOI: 10.1103/PhysRevB.81.092102) (abstract)
Efficient non-reflecting boundary condition constructed via optimization of damped layers, Jones, RE (Jones, Reese E.); Kimmer, CJ (Kimmer, Christopher J.), PHYSICAL REVIEW B, 81 (9): Art. No. 094301 MAR 1 2010. (DOI: 10.1103/PhysRevB.81.094301) (abstract)
Superplasticity in intermetallic NiAl nanowires via atomistic simulations, Sutrakar, VK (Sutrakar, Vijay Kumar); Mahapatra, DR (Mahapatra, D. Roy), MATERIALS LETTERS, 64 (7): 879-881 APR 15 2010. (DOI: 10.1016/j.matlet.2010.01.050) (abstract)
Kinetics of Diblock Copolymer Micellization by Dissipative Particle Dynamics, Li, ZL (Li, Zhenlong); Dormidontova, EE (Dormidontova, Elena E.), MACROMOLECULES, 43 (7): 3521-3531 APR 13 2010. (DOI: 10.1021/ma902860j) (abstract)
A single degree of freedom 'lollipop' model for carbon nanotube bundle formation, Cranford, S (Cranford, Steven); Yao, HM (Yao, Haimin); Ortiz, C (Ortiz, Christine); Buehler, MJ (Buehler, Markus J.), JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 58 (3): 409-427 MAR 2010. (DOI: 10.1016/j.jmps.2009.11.002) (abstract)
Improved United-Atom Force Field for 1-Alkyl-3-methylimidazolium Chloride, Liu, ZP (Liu, Zhiping); Chen, T (Chen, Ting); Bell, A (Bell, Alex); Smit, B (Smit, Berend), JOURNAL OF PHYSICAL CHEMISTRY B, 114 (13): 4572-4582 APR 8 2010. (DOI: 10.1021/jp911337f) (abstract)
The anomalously high melting temperature of bilayer ice, Kastelowitz, N (Kastelowitz, Noah); Johnston, JC (Johnston, Jessica C.); Molinero, V (Molinero, Valeria), JOURNAL OF CHEMICAL PHYSICS, 132 (12): Art. No. 124511 MAR 28 2010. (DOI: 10.1063/1.3368793) (abstract)
Homogeneous dislocation nucleation in cyclotrimethylene trinitramine under shock loading, Cawkwell, MJ (Cawkwell, M. J.); Ramos, KJ (Ramos, K. J.); Hooks, DE (Hooks, D. E.); Sewell, TD (Sewell, Thomas D.), JOURNAL OF APPLIED PHYSICS, 107 (6): Art. No. 063512 MAR 15 2010. (DOI: 10.1063/1.3305630) (abstract)
Self-Assembly of Star-Polymer-Attached Nanospheres for Polymer Nanocomposites, Cheng, LS (Cheng, Lisheng); Cao, DP (Cao, Dapeng), JOURNAL OF PHYSICAL CHEMISTRY C, 114 (13): 5732-5740 APR 8 2010. (DOI: 10.1021/jp908421q) (abstract)
Coupled Navier-Stokes-Molecular dynamics simulations using a multi-physics flow simulation framework, Steijl, R (Steijl, R.); Barakos, GN (Barakos, George N.), INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN FLUIDS, 62 (10): 1081-1106 APR 10 2010. (DOI: 10.1002/fld.2053) (abstract)
Single and multi-step phase transformation in CuZr nanowire under compressive/tensile loading, Sutrakar, VK (Sutrakar, Vijay Kumar); Mahapatra, DR (Mahapatra, D. Roy), INTERMETALLICS, 18 (4): 679-687 APR 2010. (DOI: 10.1016/j.intermet.2009.11.006) (abstract)
Atomistic simulations of stress corrosion cracking, Arnoux, P (Arnoux, Patrick), CORROSION SCIENCE, 52 (4): 1247-1257 APR 2010. (DOI: 10.1016/j.corsci.2009.12.024) (abstract)
Collaborative software infrastructure for adaptive multiple model simulation, Delalondre, F (Delalondre, Fabien); Smith, C (Smith, Cameron); Shephard, MS (Shephard, Mark S.), COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 199 (21-22): 1352-1370 Sp. Iss. SI 2010. (DOI: 10.1016/j.cma.2010.01.011) (abstract)
Curvature-driven molecular demixing in the budding and breakup of mixed component worm-like micelles, Loverde, SM (Loverde, Sharon M.); Ortiz, V (Ortiz, Vanessa); Kamien, RD (Kamien, Randall D.); Klein, ML (Klein, Michael L.); Discher, DE (Discher, Dennis E.), SOFT MATTER, 6 (7): 1419-1425 2010. (DOI: 10.1039/b919581e) (abstract)
Large-scale atomistic simulation of a nanosized fibril formed by thiophene-peptide "molecular chimeras", Shaytan, AK (Shaytan, Alexey K.); Khokhlov, AR (Khokhlov, Alexei R.); Khalatur, PG (Khalatur, Pavel G.), SOFT MATTER, 6 (7): 1453-1461 2010. (DOI: 10.1039/b918562c) (abstract)
Atomistic simulations of nanoindentation in the presence of vacancies, Njeim, EK (Njeim, E. K.); Bahr, DF (Bahr, D. F.), SCRIPTA MATERIALIA, 62 (8): 598-601 APR 2010. (DOI: 10.1016/j.scriptamat.2010.01.006) (abstract)
Anomalous heat conduction behavior in thin finite-size silicon nanowires, Yang, XM (Yang, Xueming); To, AC (To, Albert C.); Tian, R (Tian, Rong), NANOTECHNOLOGY, 21 (15): Art. No. 155704 APR 16 2010. (DOI: 10.1088/0957-4484/21/15/155704) (abstract)
Investigations into the applicability of rubber elastic analogy to hardening in glassy polymers, Mahajan, DK (Mahajan, Dhiraj K.); Basu, S (Basu, Sumit), MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 18 (2): Art. No. 025001 MAR 2010. (DOI: 10.1088/0965-0393/18/2/025001) (abstract)
Dislocation detection algorithm for atomistic simulations, Stukowski, A (Stukowski, Alexander); Albe, K (Albe, Karsten), MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 18 (2): Art. No. 025016 MAR 2010. (DOI: 10.1088/0965-0393/18/2/025016) (abstract)
The crucial role of chemical detail for slip-boundary conditions: molecular dynamics simulations of linear oligomers between sliding aluminum surfaces, Kong, LT (Kong, Ling-Ti); Denniston, C (Denniston, Colin); Muser, MH (Mueser, Martin H.), MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 18 (3): Art. No. 034004 APR 2010. (DOI: 10.1088/0965-0393/18/3/034004) (abstract)
Nanotribology of water confined between hydrophilic alkylsilane self-assembled monolayers, Lorenz, CD (Lorenz, Christian D.); Chandross, M (Chandross, Michael); Lane, JMD (Lane, J. Matthew D.); Grest, GS (Grest, Gary S.), MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 18 (3): Art. No. 034005 APR 2010. (DOI: 10.1088/0965-0393/18/3/034005) (abstract)
Liquid-vapor equilibria and interfacial properties of n-alkanes and perfluoroalkanes by molecular simulation, Amat, MA (Amat, Miguel A.); Rutledge, GC (Rutledge, Gregory C.), JOURNAL OF CHEMICAL PHYSICS, 132 (11): Art. No. 114704 MAR 21 2010. (DOI: 10.1063/1.3356219) (abstract)
Micellization behavior of coarse grained surfactant models, Sanders, SA (Sanders, Samantha A.); Panagiotopoulos, AZ (Panagiotopoulos, Athanassios Z.), JOURNAL OF CHEMICAL PHYSICS, 132 (11): Art. No. 114902 MAR 21 2010. (DOI: 10.1063/1.3358354) (abstract)
Deformation micromechanisms of collagen fibrils under uniaxial tension, Tang, Y (Tang, Yuye); Ballarini, R (Ballarini, Roberto); Buehler, MJ (Buehler, Markus J.); Eppell, SJ (Eppell, Steven J.), JOURNAL OF THE ROYAL SOCIETY INTERFACE, 7 (46): 839-850 MAY 6 2010. (DOI: 10.1098/rsif.2009.0390) (abstract)
Confined Liquid Flow in Nanotube: A Numerical Study and Implications for Energy Absorption, Zhao, JB (Zhao, Jianbing); Qiao, Y (Qiao, Yu); Culligan, PJ (Culligan, Patricia J.); Chen, X (Chen, Xi), JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 7 (2): 379-387 FEB 2010. (DOI: 10.1166/jctn.2010.1369) (abstract)
Molecular Modeling of Matter: Impact and Prospects in Engineering, Gubbins, KE (Gubbins, Keith E.); Moore, JD (Moore, Joshua D.), INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 49 (7): 3026-3046 APR 7 2010. (DOI: 10.1021/ie901909c) (abstract)
Historical Perspective and Current Outlook for Molecular Dynamics As a Chemical Engineering Tool, Maginn, EJ (Maginn, E. J.); Elliott, JR (Elliott, J. R.), INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 49 (7): 3059-3078 APR 7 2010. (DOI: 10.1021/ie901898k) (abstract)
MD simulations of molybdenum disulphide (MoS2): Force-field parameterization and thermal transport behavior, Varshney, V (Varshney, Vikas); Patnaik, SS (Patnaik, Soumya S.); Muratore, C (Muratore, Chris); Roy, AK (Roy, Ajit K.); Voevodin, AA (Voevodin, Andrey A.); Farmer, BL (Farmer, Barry L.), COMPUTATIONAL MATERIALS SCIENCE, 48 (1): 101-108 MAR 2010. (DOI: 10.1016/j.commatsci.2009.12.009) (abstract)
Elastic Behavior of Spherical Nanodroplets in Head-on Collisions, Kim, S (Kim, Sangrak), JOURNAL OF THE KOREAN PHYSICAL SOCIETY, 56 (3): 969-972 Part 1 Sp. Iss. SI MAR 2010. (DOI: 10.3938/jkps.56.969) (abstract)
Compressibility of Thin Film Lubricants Characterized Using Atomistic Simulation, Martini, A (Martini, Ashlie); Vadakkepatt, A (Vadakkepatt, Ajay), TRIBOLOGY LETTERS, 38 (1): 33-38 APR 2010. (DOI: 10.1007/s11249-009-9568-6) (abstract)
Effects of Structure, Temperature, and Strain Rate on Mechanical Properties of SiGe Nanotubes, Liu, X (Liu, Xin); Cao, DP (Cao, Dapeng); Yu, AP (Yu, Aiping), JOURNAL OF PHYSICAL CHEMISTRY C, 114 (10): 4309-4316 MAR 18 2010. (DOI: 10.1021/jp910423k) (abstract)
Molecular Dynamics Simulations of Dynamic Friction and Mixing at Rapidly Moving Material Interfaces, Epiphaniou, N (Epiphaniou, N.); Kalweit, M (Kalweit, M.); Drikakis, D (Drikakis, D.); Ball, G (Ball, G.); Park, N (Park, N.), JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 7 (1): 97-106 JAN 2010. (DOI: 10.1166/jctn.2010.1335) (abstract)
Temperature Dependent Effective Embedded Atom Method Potential for Steady State High Temperature Applications, Subramaniyan, AK (Subramaniyan, Arun K.); Sun, CT (Sun, C. T.), JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 7 (1): 176-181 JAN 2010. (DOI: 10.1166/jctn.2010.1343) (abstract)
Molecular Dynamics Simulations of Thermal Properties of Solid Uranium Dioxide, Li, JK (Li Jiu-Kai); Tian, XF (Tian Xiao-Feng), CHINESE PHYSICS LETTERS, 27 (3): Art. No. 036501 MAR 2010. (DOI: 10.1088/0256-307X/27/3/036501) (abstract)
Role of substrate commensurability on non-reactive wetting kinetics of liquid metals, Benhassine, M (Benhassine, M.); Saiz, E (Saiz, E.); Tomsia, AP (Tomsia, A. P.); De Coninck, J (De Coninck, J.), ACTA MATERIALIA, 58 (6): 2068-2078 APR 2010. (DOI: 10.1016/j.actamat.2009.11.049) (abstract)
Plastic deformation of nanocrystalline aluminum at high temperatures and strain rate, Gerlich, AP (Gerlich, A. P.); Yue, L (Yue, L.); Mendez, PF (Mendez, P. F.); Zhang, H (Zhang, H.), ACTA MATERIALIA, 58 (6): 2176-2185 APR 2010. (DOI: 10.1016/j.actamat.2009.12.003) (abstract)
First-principles and classical molecular dynamics simulation of shocked polymers, Mattsson, TR (Mattsson, Thomas R.); Lane, JMD (Lane, J. Matthew D.); Cochrane, KR (Cochrane, Kyle R.); Desjarlais, MP (Desjarlais, Michael P.); Thompson, AP (Thompson, Aidan P.); Pierce, F (Pierce, Flint); Grest, GS (Grest, Gary S.), PHYSICAL REVIEW B, 81 (5): Art. No. 054103 FEB 2010. (DOI: 10.1103/PhysRevB.81.054103) (abstract)
Deformation mechanisms and pseudoelastic behaviors in trilayer composite metal nanowires, Abdolrahim, N (Abdolrahim, N.); Mastorakos, IN (Mastorakos, I. N.); Zbib, HM (Zbib, H. M.), PHYSICAL REVIEW B, 81 (5): Art. No. 054117 FEB 2010. (DOI: 10.1103/PhysRevB.81.054117) (abstract)
Partial-epitaxial morphology of graphene nanoribbon on the Si-terminated SiC(0001) surfaces, Sorkin, V (Sorkin, V.); Zhang, YW (Zhang, Y. W.), PHYSICAL REVIEW B, 81 (8): Art. No. 085435 FEB 2010. (DOI: 10.1103/PhysRevB.81.085435) (abstract)
A Molecular Simulation Probing of Structure and Interaction for Supramolecular Sodium Dodecyl Sulfate/Single-Wall Carbon Nanotube Assemblies, Xu, ZJ (Xu, Zhijun); Yang, XN (Yang, Xiaoning); Yang, Z (Yang, Zhen), NANO LETTERS, 10 (3): 985-991 MAR 2010. (DOI: 10.1021/nl9041005) (abstract)
Plastic deformation in bi-metal multilayer nanowires, Ma, F (Ma, Fei); Song, ZX (Song, Zhong-Xiao); Li, YH (Li, Yan-Huai); Xu, KW (Xu, Ke-Wei), MICROELECTRONIC ENGINEERING, 87 (3): 426-429 MAR 2010. (DOI: 10.1016/j.mee.2009.06.010) (abstract)
Interfacial Reactions of Ozone with Surfactant Protein B in a Model Lung Surfactant System, Kim, HI (Kim, Hugh I.); Kim, HJ (Kim, Hyungjun); Shin, YS (Shin, Young Shik); Beegle, LW (Beegle, Luther W.); Jang, SS (Jang, Seung Soon); Neidholdt, EL (Neidholdt, Evan L.); Goddard, WA (Goddard, William A.); Heath, JR (Heath, James R.); Kanik, I (Kanik, Isik); Beauchamp, JL (Beauchamp, J. L.), JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 132 (7): 2254-2263 FEB 24 2010. (DOI: 10.1021/ja908477w) (abstract)
Consideration of mechanical properties of single-walled carbon nanotubes under various loading conditions, Ranjbartoreh, AR (Ranjbartoreh, Ali Reza); Wang, GX (Wang, Guoxiu), JOURNAL OF NANOPARTICLE RESEARCH, 12 (2): 537-543 Sp. Iss. SI FEB 2010. (DOI: 10.1007/s11051-009-9808-6) (abstract)
Plastic deformation of nanocrystalline copper-antimony alloys, Rajgarhia, RK (Rajgarhia, Rahul K.); Spearot, DE (Spearot, Douglas E.); Saxena, A (Saxena, Ashok), JOURNAL OF MATERIALS RESEARCH, 25 (3): 411-421 MAR 2010. (DOI: 10.1557/JMR.2010.0072) (abstract)
Thermomechanical properties dependence on chain length in bulk polyethylene: Coarse-grained molecular dynamics simulations, Zhao, JH (Zhao, Junhua); Nagao, S (Nagao, Shijo); Zhang, ZL (Zhang, Zhiliang), JOURNAL OF MATERIALS RESEARCH, 25 (3): 537-544 MAR 2010. (DOI: 10.1557/JMR.2010.0061) (abstract)
Cluster Formation by Charged Nanoparticles on a Surface in Aqueous Solution, Zhang, D (Zhang, Dongsheng); Gonzalez-Mozuelos, P (Gonzalez-Mozuelos, Pedro); de la Cruz, MO (de la Cruz, Monica Olvera), JOURNAL OF PHYSICAL CHEMISTRY C, 114 (9): 3754-3762 MAR 11 2010. (DOI: 10.1021/jp9085238) (abstract)
Formation of Interconnected Aggregates in Aqueous Dicationic Ionic Liquid Solutions, Bhargava, BL (Bhargava, B. L.); Klein, ML (Klein, Michael L.), JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 6 (3): 873-879 MAR 2010. (DOI: 10.1021/ct900674t) (abstract)
Implementation of Molecular Dynamics and Its Extensions with the Coarse-Grained UNRES Force Field on Massively Parallel Systems: Toward Millisecond-Scale Simulations of Protein Structure, Dynamics, and Thermodynamics, Liwo, A (Liwo, Adam); Oldziej, S (Oldziej, Stanislaw); Czaplewski, C (Czaplewski, Cezary); Kleinerman, DS (Kleinerman, Dana S.); Blood, P (Blood, Philip); Scheraga, HA (Scheraga, Harold A.), JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 6 (3): 890-909 MAR 2010. (DOI: 10.1021/ct9004068) (abstract)
Towards the design of new and improved drilling fluid additives using molecular dynamics simulations, Anderson, RL (Anderson, Richard L.); Greenwell, HC (Greenwell, H. Christopher); Suter, JL (Suter, James L.); Jarvis, RM (Jarvis, Rebecca M.); Coveney, PV (Coveney, Peter V.), ANAIS DA ACADEMIA BRASILEIRA DE CIENCIAS, 82 (1): 43-60 MAR 2010. (abstract)
Effect of the Electrostatic Interactions on Stretching of Semiflexible and Biological Polyelectrolytes, Carrillo, JMY (Carrillo, Jan-Michael Y.); Dobrynin, AV (Dobrynin, Andrey V.), MACROMOLECULES, 43 (5): 2589-2604 MAR 9 2010. (DOI: 10.1021/ma902304x) (abstract)
Coarse-Grained Computer Simulations of Polymer/Fullerene Bulk Heterojunctions for Organic Photovoltaic Applications, Huang, DM (Huang, David M.); Faller, R (Faller, Roland); Do, K (Do, Khanh); Moule, AJ (Moule, Adam J.), JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 6 (2): 526-537 FEB 2010. (DOI: 10.1021/ct900496t) (abstract)
Clay swelling - A challenge in the oilfield, Anderson, RL (Anderson, R. L.); Ratcliffe, I (Ratcliffe, I.); Greenwell, HC (Greenwell, H. C.); Williams, PA (Williams, P. A.); Cliffe, S (Cliffe, S.); Coveney, PV (Coveney, P. V.), EARTH-SCIENCE REVIEWS, 98 (3-4): 201-216 FEB 2010. (DOI: 10.1016/j.earscirev.2009.11.003) (abstract)
Modeling the structural evolution of carbide-derived carbons using quenched molecular dynamics, Palmer, JC (Palmer, J. C.); Llobet, A (Llobet, A.); Yeon, SH (Yeon, S. -H.); Fischer, JE (Fischer, J. E.); Shi, Y (Shi, Y.); Gogotsi, Y (Gogotsi, Y.); Gubbins, KE (Gubbins, K. E.), CARBON, 48 (4): 1116-1123 APR 2010. (DOI: 10.1016/j.carbon.2009.11.033) (abstract)
Molecular dynamic investigation of mechanical properties of armchair and zigzag double-walled carbon nanotubes under various loading conditions, Ranjbartoreh, AR (Ranjbartoreh, Ali Reza); Wang, GX (Wang, Guoxiu), PHYSICS LETTERS A, 374 (7): 969-974 FEB 1 2010. (DOI: 10.1016/j.physleta.2009.12.013) (abstract)
A Nonradial Coarse-Grained Potential for Proteins Produces Naturally Stable Secondary Structure Elements, Alemani, D (Alemani, Davide); Collu, F (Collu, Francesca); Cascella, M (Cascella, Michele); Dal Peraro, M (Dal Peraro, Matteo), JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 6 (1): 315-324 JAN 2010. (DOI: 10.1021/ct900457z) (abstract)
Atomistic and mesoscale simulation of polymer electrolyte membranes based on sulfonated poly(ether ether ketone), Komarov, PV (Komarov, P. V.); Veselov, IN (Veselov, I. N.); Chu, PP (Chu, P. P.); Khalatur, PG (Khalatur, P. G.); Khokhlov, AR (Khokhlov, A. R.), CHEMICAL PHYSICS LETTERS, 487 (4-6): 291-296 MAR 5 2010. (DOI: 10.1016/j.cplett.2010.01.049) (abstract)
Propagation of shockwave in nanocrystalline copper: Molecular dynamics simulation, Chen, KG (Chen Kai-Guo); Zhu, WJ (Zhu Wen-Jun); Ma, W (Ma Wen); Deng, XL (Deng Xiao-Liang); He, HL (He Hong-Liang); Jing, FQ (Jing Fu-Qian), ACTA PHYSICA SINICA, 59 (2): 1225-1232 FEB 2010. (abstract)
Atomistic modeling of interfaces and their impact on microstructure and properties, Mishin, Y (Mishin, Y.); Asta, M (Asta, M.); Li, J (Li, Ju), ACTA MATERIALIA, 58 (4): 1117-1151 FEB 2010. (DOI: 10.1016/j.actamat.2009.10.049) (abstract)
Modeling of Thermal Transport in Pillared-Graphene Architectures, Varshney, V (Varshney, Vikas); Patnaik, SS (Patnaik, Soumya S.); Roy, AK (Roy, Ajit K.); Froudakis, G (Froudakis, George); Farmer, BL (Farmer, Barry L.), ACS NANO, 4 (2): 1153-1161 FEB 2010. (DOI: 10.1021/nn901341r) (abstract)
Cleavage Energy of Alkylammonium-Modified Montmorillonite and Relation to Exfoliation in Nanocomposites: Influence of Cation Density, Head Group Structure, and Chain Length, Fu, YT (Fu, Yao-Tsung); Heinz, H (Heinz, Hendrik), CHEMISTRY OF MATERIALS, 22 (4): 1595-1605 FEB 23 2010. (DOI: 10.1021/cm902784r) (abstract)
Shear induced ordering in branched living polymer solutions, Thakur, S (Thakur, Snigdha); Prathyusha, KR (Prathyusha, K. R.); Deshpande, AP (Deshpande, Abhijit P.); Laradji, M (Laradji, Mohamed); Kumar, PBS (Kumar, P. B. Sunil), SOFT MATTER, 6 (3): 489-492 2010. (DOI: 10.1039/b915339j) (abstract)
Contact and friction of nanoasperities: Effects of adsorbed monolayers, Cheng, SF (Cheng, Shengfeng); Luan, BQ (Luan, Binquan); Robbins, MO (Robbins, Mark O.), PHYSICAL REVIEW E, 81 (1): Art. No. 016102 Part 2 JAN 2010. (DOI: 10.1103/PhysRevE.81.016102) (abstract)
Dynamics and diffusive-conformational coupling in polymer bulk samples and surfaces: a molecular dynamics study, Vree, C (Vree, C.); Mayr, SG (Mayr, S. G.), NEW JOURNAL OF PHYSICS, 12: Art. No. 023001 FEB 3 2010. (DOI: 10.1088/1367-2630/12/2/023001) (abstract)
A slip model for micro/nano gas flows induced by body forces, To, QD (To, Q. D.); Bercegeay, C (Bercegeay, C.); Lauriat, G (Lauriat, G.); Leonard, C (Leonard, C.); Bonnet, G (Bonnet, G.), MICROFLUIDICS AND NANOFLUIDICS, 8 (3): 417-422 MAR 2010. (DOI: 10.1007/s10404-009-0532-4) (abstract)
Complexation of a Linear Polyelectrolyte with a Charged Dendrimer: Polyelectrolyte Stiffness Effects, Tian, WD (Tian, Wen-de); Na, YQ (Na, Yu-qiang), MACROMOLECULES, 43 (3): 1575-1582 FEB 9 2010. (DOI: 10.1021/ma901988m) (abstract)
Temperature control in molecular dynamic simulations of non-equilibrium processes, Toton, D (Toton, Dawid); Lorenz, CD (Lorenz, Christian D.); Rompotis, N (Rompotis, Nikolaos); Martsinovich, N (Martsinovich, Natalia); Kantorovich, L (Kantorovich, Lev), JOURNAL OF PHYSICS-CONDENSED MATTER, 22 (7): Art. No. 074205 FEB 24 2010. (DOI: 10.1088/0953-8984/22/7/074205) (abstract)
Modeling the combined effect of surface roughness and shear rate on slip flow of simple fluids, Niavarani, A (Niavarani, Anoosheh); Priezjev, NV (Priezjev, Nikolai V.), PHYSICAL REVIEW E, 81 (1): Art. No. 011606 Part 1 JAN 2010. (DOI: 10.1103/PhysRevE.81.011606) (abstract)
Carrier heating in disordered conjugated polymers in electric field, Vukmirovic, N (Vukmirovic, Nenad); Wang, LW (Wang, Lin-Wang), PHYSICAL REVIEW B, 81 (3): Art. No. 035210 JAN 2010. (DOI: 10.1103/PhysRevB.81.035210) (abstract)
The strength of single crystal copper under uniaxial shock compression at 100 GPa, Murphy, WJ (Murphy, W. J.); Higginbotham, A (Higginbotham, A.); Kimminau, G (Kimminau, G.); Barbrel, B (Barbrel, B.); Bringa, EM (Bringa, E. M.); Hawreliak, J (Hawreliak, J.); Kodama, R (Kodama, R.); Koenig, M (Koenig, M.); McBarron, W (McBarron, W.); Meyers, MA (Meyers, M. A.); Nagler, B (Nagler, B.); Ozaki, N (Ozaki, N.); Park, N (Park, N.); Remington, B (Remington, B.); Rothman, S (Rothman, S.); Vinko, SM (Vinko, S. M.); Whitcher, T (Whitcher, T.); Wark, JS (Wark, J. S.), JOURNAL OF PHYSICS-CONDENSED MATTER, 22 (6): Art. No. 065404 FEB 17 2010. (DOI: 10.1088/0953-8984/22/6/065404) (abstract)
Fluctuations of Water near Extended Hydrophobic and Hydrophilic Surfaces, Patel, AJ (Patel, Amish J.); Varilly, P (Varilly, Patrick); Chandler, D (Chandler, David), JOURNAL OF PHYSICAL CHEMISTRY B, 114 (4): 1632-1637 FEB 4 2010. (DOI: 10.1021/jp909048f) (abstract)
A molecular dynamics study of the mechanical properties of hydrogen functionalized graphene, Pei, QX (Pei, Q. X.); Zhang, YW (Zhang, Y. W.); Shenoy, VB (Shenoy, V. B.), CARBON, 48 (3): 898-904 MAR 2010. (DOI: 10.1016/j.carbon.2009.11.014) (abstract)
The interaction between electrolyte and surfaces decorated with charged groups: A molecular dynamics simulation study, Calero, C (Calero, Carles); Faraudo, J (Faraudo, Jordi), JOURNAL OF CHEMICAL PHYSICS, 132 (2): Art. No. 024704 JAN 14 2010. (DOI: 10.1063/1.3289726) (abstract)
A systematically coarse-grained model for DNA and its predictions for persistence length, stacking, twist, and chirality, Morriss-Andrews, A (Morriss-Andrews, Alex); Rottler, J (Rottler, Joerg); Plotkin, SS (Plotkin, Steven S.), JOURNAL OF CHEMICAL PHYSICS, 132 (3): Art. No. 035105 JAN 21 2010. (DOI: 10.1063/1.3269994) (abstract)
SPEC MPI2007-an application benchmark suite for parallel systems using MPI, Muller, MS (Mueller, Matthias S.); van Waveren, M (van Waveren, Matthiis); Lieberman, R (Lieberman, Ron); Whitney, B (Whitney, Brian); Saito, H (Saito, Hideki); Kumaran, K (Kumaran, Kalyan); Baron, J (Baron, John); Brantley, WC (Brantley, William C.); Parrott, C (Parrott, Chris); Elken, T (Elken, Tom); Feng, HY (Feng, Huiyu); Ponder, C (Ponder, Carl), CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE, 22 (2): 191-205 FEB 2010. (DOI: 10.1002/cpe.1535) (abstract)
Water Nanoconfinement Induced Thermal Enhancement at Hydrophilic Quartz Interfaces, Hu, M (Hu, Ming); Goicochea, JV (Goicochea, Javier V.); Michel, B (Michel, Bruno); Poulikakos, D (Poulikakos, Dimos), NANO LETTERS, 10 (1): 279-285 JAN 2010. (DOI: 10.1021/nl9034658) (abstract)
Silicon nanotubes with distinct bond lengths, Lee, RKF (Lee, Richard K. F.); Cox, BJ (Cox, Barry J.); Hill, JM (Hill, James M.), JOURNAL OF MATHEMATICAL CHEMISTRY, 47 (2): 569-589 FEB 2010. (DOI: 10.1007/s10910-009-9586-5) (abstract)
Limitations and recommendations for the calculation of shear viscosity using reverse nonequilibrium molecular dynamics, Tenney, CM (Tenney, Craig M.); Maginn, EJ (Maginn, Edward J.), JOURNAL OF CHEMICAL PHYSICS, 132 (1): Art. No. 014103 JAN 7 2010. (DOI: 10.1063/1.3276454) (abstract)
Phase behavior of repulsive polymer-tethered colloids, Bozorgui, B (Bozorgui, Behnaz); Sen, M (Sen, Maya); Miller, WL (Miller, William L.); Pamies, JC (Pamies, Josep C.); Cacciuto, A (Cacciuto, Angelo), JOURNAL OF CHEMICAL PHYSICS, 132 (1): Art. No. 014901 JAN 7 2010. (DOI: 10.1063/1.3273415) (abstract)
Molecular Simulation of the Thermal and Transport Properties of Three Alkali Nitrate Salts, Jayaraman, S (Jayaraman, Saivenkataraman); Thompson, AP (Thompson, Aidan P.); von Lilienfeld, OA (von Lilienfeld, O. Anatole); Maginn, EJ (Maginn, Edward J.), INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 49 (2): 559-571 JAN 20 2010. (DOI: 10.1021/ie9007216) (abstract)
A flexible high-performance Lattice Boltzmann GPU code for the simulations of fluid flows in complex geometries, Bernaschi, M (Bernaschi, Massimo); Fatica, M (Fatica, Massimiliano); Melchionna, S (Melchionna, Simone); Succi, S (Succi, Sauro); Kaxiras, E (Kaxiras, Efthimios), CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE, 22 (1): 1-14 JAN 2010. (DOI: 10.1002/cpe.1466) (abstract)
Lattice dynamical finite-element method, Liu, XH (Liu, Xiaohui); Gu, JF (Gu, Jianfeng); Shen, Y (Shen, Yao); Li, J (Li, Ju); Chen, CF (Chen, Changfeng), ACTA MATERIALIA, 58 (2): 510-523 JAN 2010. (DOI: 10.1016/j.actamat.2009.09.029) (abstract)
Structural properties of materials created through freeze casting, Barr, SA (Barr, Stephen A.); Luijten, E (Luijten, Erik), ACTA MATERIALIA, 58 (2): 709-715 JAN 2010. (DOI: 10.1016/j.actamat.2009.09.050) (abstract)
Shear deformation kinematics of bicrystalline grain boundaries in atomistic simulations, Tucker, GJ (Tucker, G. J.); Zimmerman, JA (Zimmerman, J. A.); McDowell, DL (McDowell, D. L.), MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 18 (1): Art. No. 015002 JAN 2010. (DOI: 10.1088/0965-0393/18/1/015002) (abstract)
Visualization and analysis of atomistic simulation data with OVITO-the Open Visualization Tool, Stukowski, A (Stukowski, Alexander), MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 18 (1): Art. No. 015012 JAN 2010. (DOI: 10.1088/0965-0393/18/1/015012) (abstract)
Parallel discrete element simulation of poly-dispersed granular material, Kacianauskas, R (Kacianauskas, Rimantas); Maknickas, A (Maknickas, Algirdas); Kaceniauskas, A (Kaceniauskas, Arnas); Markauskas, D (Markauskas, Darius); Balevicius, R (Balevicius, Robertas), ADVANCES IN ENGINEERING SOFTWARE, 41 (1): 52-63 JAN 2010. (DOI: 10.1016/j.advengsoft.2008.12.004) (abstract)
A molecular level simulation of a twisted nematic cell, Ricci, M (Ricci, Matteo); Mazzeo, M (Mazzeo, Marco); Berardi, R (Berardi, Roberto); Pasini, P (Pasini, Paolo); Zannoni, C (Zannoni, Claudio), FARADAY DISCUSSIONS, 144: 171-185 2010. (DOI: 10.1039/b901784d) (abstract)
Predicting EXAFS signals from shock compressed iron by use of molecular dynamics simulations, Higginbotham, A (Higginbotham, Andrew); Albers, RC (Albers, Robert C.); Germann, TC (Germann, Timothy C.); Holian, BL (Holian, Brad Lee); Kadau, K (Kadau, Kai); Lomdahl, PS (Lomdahl, Peter S.); Murphy, WJ (Murphy, William J.); Nagler, B (Nagler, Bob); Wark, JS (Wark, Justin S.), HIGH ENERGY DENSITY PHYSICS, 5 (1-2): 44-50 JUN 2009. (DOI: 10.1016/j.hedp.2009.02.001) (abstract)
MOLECULAR DYNAMICS PROBLEM INITIALIZATION AND STATISTICS COLLECTION FOR ARBITRARY GEOMETRIES, Wemhoff, AP (Wemhoff, Aaron P.); Haas, G (Haas, Geoffrey), HT2009: PROCEEDINGS OF THE ASME SUMMER HEAT TRANSFER CONFERENCE 2009, VOL 2: 619-625 2009. (abstract)
Performance of LAMMPS Code on Intel Quad-Core Xeon, Bai, MZ (Bai, Mingze); Dou, YS (Dou, Yusheng); Tang, H (Tang, Hong); Sun, SX (Sun, Shixin), 2009 6TH IFIP INTERNATIONAL CONFERENCE ON NETWORK AND PARALLEL COMPUTING: 156-160 2009. (abstract)
MULTIAXIAL BEHAVIOR OF NANOPOROUS SINGLE CRYSTAL COPPER: A MOLECULAR DYNAMICS STUDY, Zhao, KJ (Zhao, Kejie); Fan, LL (Fan, Liangliang); Chen, CQ (Chen, Changqing), ACTA MECHANICA SOLIDA SINICA, 22 (6): 650-656 Sp. Iss. SI DEC 2009. (abstract)
A molecular dynamics simulation study of hydrated sulfonated poly(ether ether ketone) for application to polymer electrolyte membrane fuel cells: Effect of water content, Brunello, G (Brunello, Giuseppe); Lee, SG (Lee, Seung Geol); Jang, SS (Jang, Seung Soon); Qi, Y (Qi, Yue), JOURNAL OF RENEWABLE AND SUSTAINABLE ENERGY, 1 (3): Art. No. 033101 MAY 1 2009. (DOI: 10.1063/1.3138922) (abstract)
COHERENT THZ ELECTROMAGNETIC RADIATION EMISSION AS A SHOCK WAVE DIAGNOSTIC AND PROBE OF ULTRAFAST PHASE TRANSFORMATIONS, Reed, EJ (Reed, Evan J.); Armstrong, MR (Armstrong, Michael R.); Kim, KY (Kim, Ki-Yong); Glownia, JH (Glownia, James H.); Howard, WM (Howard, William M.); Piner, EL (Piner, Edwin L.); Roberts, JC (Roberts, John C.), SHOCK COMPRESSION OF CONDENSED MATTER - 2009, PTS 1 AND 2, 1195: 647-650 2009. (abstract)
MOLECULAR DYNAMIC MODELING OF PLASTICITY OF Al AND Al-Cu ALLOYS UNDER DYNAMIC LOADING, Stegailov, VV (Stegailov, Vladimir V.); Kuksin, AY (Kuksin, Alexey Yu.); Norman, GE (Norman, Genri E.); Yanilkin, AV (Yanilkin, Alexey V.), SHOCK COMPRESSION OF CONDENSED MATTER - 2009, PTS 1 AND 2, 1195: 781-784 2009. (abstract)
MICROSCOPIC THEORY AND KINETIC MODEL OF SPALL IN LIQUIDS, Pisarev, VV (Pisarev, Vasily V.); Kuksin, AY (Kuksin, Alexey Yu.); Norman, GE (Norman, Genri E.); Stegailov, VV (Stegailov, Vladimir V.); Yanilkin, AV (Yanilkin, Alexey V.), SHOCK COMPRESSION OF CONDENSED MATTER - 2009, PTS 1 AND 2, 1195: 801-804 2009. (abstract)
MOLECULAR DYNAMICS SIMULATION OF DYNAMIC RESPONSE OF BERYLLIUM, Thompson, AP (Thompson, Aidan P.); Lane, JMD (Lane, J. Matthew D.); Desjarlais, MP (Desjarlais, Michael P.); Baskes, MI (Baskes, Michael I.), SHOCK COMPRESSION OF CONDENSED MATTER - 2009, PTS 1 AND 2, 1195: 833-836 2009. (abstract)
ATOMISTIC SIMULATIONS OF DISLOCATION NUCLEATION IN ALUMINUM, Kuksin, AY (Kuksin, Alexey Yu.); Yanilkin, AV (Yanilkin, Alexey V.), SHOCK COMPRESSION OF CONDENSED MATTER - 2009, PTS 1 AND 2, 1195: 841-844 2009. (abstract)
LASER COMPRESSION OF NANOCRYSTALLINE METALS, Meyers, MA (Meyers, M. A.); Jarmakani, HN (Jarmakani, H. N.); Bringa, EM (Bringa, E. M.); Earhart, P (Earhart, P.); Remington, BA (Remington, B. A.); Vo, NQ (Vo, N. Q.); Wang, YM (Wang, Y. M.), SHOCK COMPRESSION OF CONDENSED MATTER - 2009, PTS 1 AND 2, 1195: 1051-1056 2009. (abstract)
MOLECULAR DYNAMICS SIMULATION OF SHOCK-INDUCED PHASE TRANSITION IN GERMANIUM, Lane, JMD (Lane, J. Matthew D.); Thompson, AP (Thompson, Aidan P.), SHOCK COMPRESSION OF CONDENSED MATTER - 2009, PTS 1 AND 2, 1195: 1157-1160 2009. (abstract)
Nanoaggregation and Solubility of Crude Oil Asphaltenes from Molecular Dynamics Simulations, Frigerio, F (Frigerio, Francesco), RECENT ADVANCES IN BIOLOGY, BIOPHYSICS, BIOENGINEERING AND COMPUTATIONAL CHEMISTRY: 51-57 2009. (abstract)
CHARMM FORCE FIELD PARAMETERIZATION OF BACTERIAL LIPOPOLYSACCHARIDES, Moraru, A (Moraru, Alexandra); Svab, I (Svab, Istvan); Mihailescu, DF (Mihailescu, Dan Florin), REVUE ROUMAINE DE CHIMIE, 54 (10): 799-+ OCT 2009. (abstract)
Structural properties of Ge/Si(001) nano-islands and AlGaN nanowires by Diffraction Anomalous Fine Structure and Multiwavelength Anomalous Diffraction, Katcho, NA (Katcho, N. A.); Richard, MI (Richard, M. I.); Lanadre, O (Lanadre, O.); Tourbot, G (Tourbot, G.); Proietti, MG (Proietti, M. G.); Renevier, H (Renevier, H.); Favre-Nicolin, V (Favre-Nicolin, V.); Daudin, B (Daudin, B.); Chen, G (Chen, G.); Zhang, JJ (Zhang, J. J.); Bauer, G (Bauer, G.), 14TH INTERNATIONAL CONFERENCE ON X-RAY ABSORPTION FINE STRUCTURE (XAFS14), PROCEEDINGS, 190: Art. No. 012129 2009. (DOI: 10.1088/1742-6596/190/1/012129) (abstract)
Study on the Phase Transition Behavior of Ni Nano-Clusters Using Molecular Dynamics Simulation, Joe, M (Joe, Minwoong); Kim, SP (Kim, Sang-Pil); Lee, KR (Lee, Kwang-Ryeol), JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 6 (11): 2442-2445 Sp. Iss. SI NOV 2009. (DOI: 10.1166/jctn.2009.1305) (abstract)
Computational Nanomechanics of Graphene Membranes, Perriot, R (Perriot, Romain); Gu, X (Gu, Xiang); Oleynik, II (Oleynik, Ivan I.), PROBING MECHANICS AT NANOSCALE DIMENSIONS, 1185: 45-50 2009. (abstract)
Structure, thermodynamic and transport properties of CaAl2Si2O8 liquid. Part I: Molecular dynamics simulations, Spera, FJ (Spera, Frank J.); Nevins, D (Nevins, Dean); Ghiorso, M (Ghiorso, Mark); Cutler, I (Cutler, Ian), GEOCHIMICA ET COSMOCHIMICA ACTA, 73 (22): 6918-6936 NOV 15 2009. (DOI: 10.1016/j.gca.2009.08.011) (abstract)
Temperature and Stress Controlled Surface Manipulation in Ni-Al Nano-Layers, Mahapatra, DR (Mahapatra, D. Roy); Sutrakar, VK (Sutrakar, Vijay Kumar); Melnik, RVN (Melnik, R. V. N.), NANOTECH CONFERENCE & EXPO 2009, VOL 3, TECHNICAL PROCEEDINGS - NANOTECHNOLOGY 2009: BIOFUELS, RENEWABLE ENERGY, COATINGS FLUIDICS AND COMPACT MODELING : 227-230 2009. (abstract)
Alpha-Helical Protein Networks Are Self-Protective and Flaw-Tolerant, Ackbarow, T (Ackbarow, Theodor); Sen, D (Sen, Dipanjan); Thaulow, C (Thaulow, Christian); Buehler, MJ (Buehler, Markus J.), PLOS ONE, 4 (6): Art. No. e6015 JUN 23 2009. (DOI: 10.1371/journal.pone.0006015) (abstract)
Thermal effect on the dynamic infiltration of water into single-walled carbon nanotubes, Zhao, JB (Zhao, Jianbing); Liu, L (Liu, Ling); Culligan, PJ (Culligan, Patricia J.); Chen, X (Chen, Xi), PHYSICAL REVIEW E, 80 (6): Art. No. 061206 Part 1 DEC 2009. (DOI: 10.1103/PhysRevE.80.061206) (abstract)
Atomistic simulation of the premelting of iron and aluminum: Implications for high-pressure melting-curve measurements, Starikov, SV (Starikov, Sergey V.); Stegailov, VV (Stegailov, Vladimir V.), PHYSICAL REVIEW B, 80 (22): Art. No. 220104 DEC 2009. (DOI: 10.1103/PhysRevB.80.220104) (abstract)
Atomistic simulation of CdTe solid-liquid coexistence equilibria, Henager, C (Henager, Chuck, Jr.); Morris, JR (Morris, James R.), PHYSICAL REVIEW B, 80 (24): Art. No. 245309 DEC 2009. (DOI: 10.1103/PhysRevB.80.245309) (abstract)
Strain hardening in bidisperse polymer glasses: Separating the roles of chain orientation and interchain entanglement, Hoy, RS (Hoy, Robert S.); Robbins, MO (Robbins, Mark O.), JOURNAL OF CHEMICAL PHYSICS, 131 (24): Art. No. 244901 DEC 28 2009. (DOI: 10.1063/1.3276800) (abstract)
Are pressure fluctuation-based equilibrium methods really worse than nonequilibrium methods for calculating viscosities?, Chen, T (Chen, Ting); Smit, B (Smit, Berend); Bell, AT (Bell, Alexis T.), JOURNAL OF CHEMICAL PHYSICS, 131 (24): Art. No. 246101 DEC 28 2009. (DOI: 10.1063/1.3274802) (abstract)
Contact configuration modification at carbon nanotube-metal interface during nanowelding, Song, XH (Song, Xiaohui); Liu, S (Liu, Sheng); Gan, ZY (Gan, Zhiyin); Yan, H (Yan, Han); Ai, Y (Ai, Ye), JOURNAL OF APPLIED PHYSICS, 106 (12): Art. No. 124308 DEC 15 2009. (DOI: 10.1063/1.3270432) (abstract)
Atomically abrupt and unpinned Al2O3/In0.53Ga0.47As interfaces: Experiment and simulation, Kim, EJ (Kim, Eun Ji); Chagarov, E (Chagarov, Evgueni); Cagnon, J (Cagnon, Joel); Yuan, Y (Yuan, Yu); Kummel, AC (Kummel, Andrew C.); Asbeck, PM (Asbeck, Peter M.); Stemmer, S (Stemmer, Susanne); Saraswat, KC (Saraswat, Krishna C.); McIntyre, PC (McIntyre, Paul C.), JOURNAL OF APPLIED PHYSICS, 106 (12): Art. No. 124508 DEC 15 2009. (DOI: 10.1063/1.3266006) (abstract)
Cu/Ag EAM potential optimized for heteroepitaxial diffusion from ab initio data, Wu, HH (Wu, Henry H.); Trinkle, DR (Trinkle, Dallas R.), COMPUTATIONAL MATERIALS SCIENCE, 47 (2): 577-583 DEC 2009. (DOI: 10.1016/j.commatsci.2009.09.026) (abstract)
Laser compression and fragmentation of metals, Meyers, MA (Meyers, M. A.); Jarmakani, H (Jarmakani, H.); Cao, BY (Cao, B. Y.); Wei, CT (Wei, C. T.); Kad, B (Kad, B.); Remington, BA (Remington, B. A.); Bringa, EM (Bringa, E. M.); Maddox, B (Maddox, B.); Kalantar, D (Kalantar, D.); Eder, D (Eder, D.); Koniges, A (Koniges, A.), DYMAT 2009: 9TH INTERNATIONAL CONFERENCE ON THE MECHANICAL AND PHYSICAL BEHAVIOUR OF MATERIALS UNDER DYNAMIC LOADING, VOL 2: 999-1006 2009. (DOI: 10.1051/dymat/2009140) (abstract)
Cluster dynamics method for simulation of dynamic processes of continuum mechanics, Piskunov, VN (Piskunov, V. N.); Davydov, IA (Davydov, I. A.); Veselov, RA (Veselov, R. A.); Voronin, BL (Voronin, B. L.); Demin, DA (Demin, D. A.); Petrov, AM (Petrov, A. M.); Nevmerzhitskiy, NV (Nevmerzhitskiy, N. V.); Sofronov, VN (Sofronov, V. N.), DYMAT 2009: 9TH INTERNATIONAL CONFERENCE ON THE MECHANICAL AND PHYSICAL BEHAVIOUR OF MATERIALS UNDER DYNAMIC LOADING, VOL 2: 1789-1797 2009. (DOI: 10.1051/dymat/2009252) (abstract)
Thermoreversible associating polymer networks. I. Interplay of thermodynamics, chemical kinetics, and polymer physics, Hoy, RS (Hoy, Robert S.); Fredrickson, GH (Fredrickson, Glenn H.), JOURNAL OF CHEMICAL PHYSICS, 131 (22): Art. No. 224902 DEC 14 2009. (DOI: 10.1063/1.3268777) (abstract)
Computational study of thermocompression bonding of carbon nanotubes to metallic substrates, Song, XH (Song, Xiaohui); Gan, ZY (Gan, Zhiyin); Liu, S (Liu, Sheng); Yan, H (Yan, Han); Lv, Q (Lv, Qiang), JOURNAL OF APPLIED PHYSICS, 106 (10): Art. No. 104308 NOV 15 2009. (DOI: 10.1063/1.3261750) (abstract)
Virtualizing access to scientific applications with the Application Hosting Environment, Zasada, SJ (Zasada, S. J.); Coveney, PV (Coveney, P. V.), COMPUTER PHYSICS COMMUNICATIONS, 180 (12): 2513-2525 DEC 2009. (DOI: 10.1016/j.cpc.2009.06.008) (abstract)
A Metascalable Computing Framework for Large Spatiotemporal-Scale Atomistic Simulations, Nomura, K (Nomura, Ken-ichi); Seymour, R (Seymour, Richard); Wang, WQ (Wang, Weiqiang); Dursun, H (Dursun, Hikmet); Kalia, RK (Kalia, Rajiv K.); Nakano, A (Nakano, Aiichiro); Vashishta, P (Vashishta, Priya); Shimojo, F (Shimojo, Fuyuki); Yang, LH (Yang, Lin H.), 2009 IEEE INTERNATIONAL SYMPOSIUM ON PARALLEL & DISTRIBUTED PROCESSING, VOLS 1-5: 119-128 2009. (abstract)
Performance Analysis and Projections for Petascale Applications on Cray XT Series Systems, Alam, SR (Alam, Sadaf R.); Barrett, RF (Barrett, Richard F.); Kuehn, JA (Kuehn, Jeffery A.); Poole, SW (Poole, Steve W.), 2009 IEEE INTERNATIONAL SYMPOSIUM ON PARALLEL & DISTRIBUTED PROCESSING, VOLS 1-5: 2089-2096 2009. (abstract)
GPGPU Supported Cooperative Acceleration in Molecular Dynamics, Chen, G (Chen, Gang); Li, GB (Li, Guobo); Pei, SW (Pei, Songwen); Wu, BF (Wu, Baifeng), 2009 13TH INTERNATIONAL CONFERENCE ON COMPUTER SUPPORTED COOPERATIVE WORK IN DESIGN: 113-118 2009. (abstract)
The Temperature-Quantum-Correction Effect on the MD-Calculated Thermal Conductivity of Silicon Thin Films, Chang, TM (Chang, Tai-Ming); Weng, CC (Weng, Chien-Chou); Huang, MJ (Huang, Mei-Jiau); Liu, CK (Liu, Chun-Kai); Yu, CK (Yu, Chih-Kuang), CMES-COMPUTER MODELING IN ENGINEERING & SCIENCES, 50 (1): 47-65 SEP 2009. (abstract)
Transformation pathways in the solid-solid phase transitions of iron nanowires, Sandoval, L (Sandoval, Luis); Urbassek, HM (Urbassek, Herbert M.), APPLIED PHYSICS LETTERS, 95 (19): Art. No. 191909 NOV 9 2009. (DOI: 10.1063/1.3258002) (abstract)
Effect of Chain Stiffness on the Morphology of Diblock Copolymer Melts, Tsige, M (Tsige, Mesfin); Leuty, G (Leuty, Gary); Bedard, J (Bedard, Joe), JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 47 (24): 2556-2565 Sp. Iss. SI DEC 15 2009. (DOI: 10.1002/polb.21858) (abstract)
Structure of CF4 multilayers on (0001) surfaces of graphite and hydroxylated alpha-quartz: A molecular dynamics study, Leuty, G (Leuty, Gary); Nehring, J (Nehring, Jonathan); Tsige, M (Tsige, Mesfin), SURFACE SCIENCE, 603 (23): 3374-3381 DEC 1 2009. (DOI: 10.1016/j.susc.2009.09.030) (abstract)
Size-dependent nucleation kinetics at nonplanar nanowire growth interfaces, Haxhimali, T (Haxhimali, T.); Buta, D (Buta, D.); Asta, M (Asta, M.); Voorhees, PW (Voorhees, P. W.); Hoyt, JJ (Hoyt, J. J.), PHYSICAL REVIEW E, 80 (5): Art. No. 050601 Part 1 NOV 2009. (DOI: 10.1103/PhysRevE.80.050601) (abstract)
Influence of nanoscale Cu precipitates in alpha-Fe on dislocation core structure and strengthening, Chen, ZZ (Chen, Zhengzheng); Kioussis, N (Kioussis, Nicholas); Ghoniem, N (Ghoniem, Nasr), PHYSICAL REVIEW B, 80 (18): Art. No. 184104 NOV 2009. (DOI: 10.1103/PhysRevB.80.184104) (abstract)
Atomistic simulations of cross-slip nucleation at screw dislocation intersections in face-centered cubic nickel, Rao, SI (Rao, S. I.); Dimiduk, DM (Dimiduk, D. M.); El-Awady, JA (El-Awady, J. A.); Parthasarathy, TA (Parthasarathy, T. A.); Uchic, MD (Uchic, M. D.); Woodward, C (Woodward, C.), PHILOSOPHICAL MAGAZINE, 89 (34-36): 3351-3369 2009. (DOI: 10.1080/14786430903286201) (abstract)
Composition-dependent interatomic potentials: A systematic approach to modelling multicomponent alloys, Sadigh, B (Sadigh, B.); Erhart, P (Erhart, P.); Stukowski, A (Stukowski, A.); Caro, A (Caro, A.), PHILOSOPHICAL MAGAZINE, 89 (34-36): 3371-3391 2009. (DOI: 10.1080/14786430903292373) (abstract)
Tensile deformation of fcc Ni as described by an EAM potential, Farkas, D (Farkas, Diana); Patrick, L (Patrick, Laura), PHILOSOPHICAL MAGAZINE, 89 (34-36): 3435-3450 2009. (DOI: 10.1080/14786430903299329) (abstract)
Experimental-Computational Investigation of ZnO nanowires Strength and Fracture, Agrawal, R (Agrawal, Ravi); Peng, B (Peng, Bei); Espinosa, HD (Espinosa, Horacio D.), NANO LETTERS, 9 (12): 4177-4183 DEC 2009. (DOI: 10.1021/nl9023885) (abstract)
Micro/meso-scale computational study of dislocation-stacking-fault tetrahedron interactions in copper, Marian, J (Marian, Jaime); Martinez, E (Martinez, Enrique); Lee, HJ (Lee, Hyon-Jee); Wirth, BD (Wirth, Brian D.), JOURNAL OF MATERIALS RESEARCH, 24 (12): 3628-3635 DEC 2009. (DOI: 10.1557/JMR.2009.0424) (abstract)
Mesoscale flow and heat transfer modelling and its application to liquid and gas flows, Asproulis, N (Asproulis, Nikolaos); Kalweit, M (Kalweit, Marco); Shapiro, E (Shapiro, Evgeniy); Drikakis, D (Drikakis, Dimitris), JOURNAL OF NANOPHOTONICS, 3: Art. No. 031960 Sp. Iss. SI 2009. (DOI: 10.1117/1.3269638) (abstract)
Molecular Dynamics of Adsorption of Argon on Graphene, Carbon Nanotubes and Carbon Nanotubes Bundles, Pushparajalingam, JS (Pushparajalingam, Jegan S.); Kalweit, M (Kalweit, Marco); Labois, M (Labois, Mathieu); Drikakis, D (Drikakis, Dimitris), JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 6 (10): 2156-2163 OCT 2009. (DOI: 10.1166/jctn.2009.1267) (abstract)
Structural Segregation and Ordering of Trimetallic Cu-Ag-Au Nanoclusters, Liu, HB (Liu, H. B.); Espinosa-Medina, MA (Espinosa-Medina, M. A.); Sosa, E (Sosa, E.); Carbajal-De la Torre, G (Carbajal-De la Torre, G.), JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 6 (10): 2224-2227 OCT 2009. (DOI: 10.1166/jctn.2009.1277) (abstract)
Early structural development in melt-quenched polymer PTT from atomistic molecular dynamic simulations, Hsieh, MK (Hsieh, Min-Kang); Lin, ST (Lin, Shiang-Tai), JOURNAL OF PHYSICS-CONDENSED MATTER, 21 (50): Art. No. 505101 DEC 16 2009. (DOI: 10.1088/0953-8984/21/50/505101) (abstract)
Combined Molecular Algorithms for the Generation, Equilibration and Topological Analysis of Entangled Polymers: Methodology and Performance, Karayiannis, NC (Karayiannis, Nikos Ch.); Kroger, M (Kroeger, Martin), INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 10 (11): 5054-5089 NOV 2009. (DOI: 10.3390/ijms10115054) (abstract)
The influence of atomic size and charge of dissolved species on the diffusivity and viscosity of silicate melts, Zhang, LQ (Zhang, Liqun); Van Orman, JA (Van Orman, James A.); Lacks, DJ (Lacks, Daniel J.), AMERICAN MINERALOGIST, 94 (11-12): 1735-1738 NOV-DEC 2009. (DOI: 10.2138/am.2009.3340) (abstract)
Fundamental differences in the plasticity of periodically twinned nanowires in Au, Ag, Al, Cu, Pb and Ni, Deng, C (Deng, C.); Sansoz, F (Sansoz, F.), ACTA MATERIALIA, 57 (20): 6090-6101 DEC 2009. (DOI: 10.1016/j.actamat.2009.08.035) (abstract)
Microscopic Dynamics of the Orientation of a Hydrated Nanoparticle in an Electric Field, Daub, CD (Daub, Christopher D.); Bratko, D (Bratko, Dusan); Ali, T (Ali, Towshif); Luzar, A (Luzar, Alenka), PHYSICAL REVIEW LETTERS, 103 (20): Art. No. 207801 NOV 13 2009. (DOI: 10.1103/PhysRevLett.103.207801) (abstract)
A mesoscopic network model for permanent set in crosslinked elastomers, Weisgraber, TH (Weisgraber, Todd H.); Gee, RH (Gee, Richard H.); Maiti, A (Maiti, Amitesh); Clague, DS (Clague, David S.); Chinn, S (Chinn, Sarah); Maxwell, RS (Maxwell, Robert S.), POLYMER, 50 (23): 5613-5617 NOV 3 2009. (DOI: 10.1016/j.polymer.2009.09.046) (abstract)
Anomalous Dissipation in Single-Walled Carbon Nanotube Resonators, Greaney, PA (Greaney, P. Alex); Lani, G (Lani, Giovanna); Cicero, G (Cicero, Giancarlo); Grossman, JC (Grossman, Jeffrey C.), NANO LETTERS, 9 (11): 3699-3703 NOV 2009. (DOI: 10.1021/nl901706y) (abstract)
Molecular Dynamics Simulations of Nanoimprinting Lithography, Carrillo, JMY (Carrillo, Jan-Michael Y.); Dobrynin, AV (Dobrynin, Andrey V.), LANGMUIR, 25 (22): 13244-13249 NOV 17 2009. (DOI: 10.1021/la9019266) (abstract)
Spherical Nanoparticle-Substrate Adhesion Interaction Simulations Utilizing Molecular Dynamics, Peri, MDM (Peri, M. D. Murthy); Cetinkaya, C (Cetinkaya, Cetin), JOURNAL OF ADHESION SCIENCE AND TECHNOLOGY, 23 (13-14): 1723-1738 2009. (DOI: 10.1163/016942409X12489445844354) (abstract)
CHAMBER: Comprehensive Support for CHARMM Force Fields Within the AMBER Software, Crowley, MF (Crowley, Michael F.); Williamson, MJ (Williamson, Mark J.); Walker, RC (Walker, Ross C.), INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 109 (15): 3767-3772 Sp. Iss. SI DEC 2009. (DOI: 10.1002/qua.22372) (abstract)
The Nano-Jackhammer effect in probing near-surface mechanical properties, Cordill, MJ (Cordill, M. J.); Lund, MS (Lund, M. S.); Parker, J (Parker, J.); Leighton, C (Leighton, C.); Nair, AK (Nair, A. K.); Farkas, D (Farkas, D.); Moody, NR (Moody, N. R.); Gerberich, WW (Gerberich, W. W.), INTERNATIONAL JOURNAL OF PLASTICITY, 25 (11): 2045-2058 NOV 2009. (DOI: 10.1016/j.ijplas.2008.12.015) (abstract)
Atomistic calculations on interfaces: Bridging the length and time scales A tutorial review, Lymperakis, L (Lymperakis, L.); Friak, M (Friak, M.); Neugebauer, J (Neugebauer, J.), EUROPEAN PHYSICAL JOURNAL-SPECIAL TOPICS, 177: 41-57 OCT 2009. (DOI: 10.1140/epjst/e2009-01167-6) (abstract)
369 Tflop/s molecular dynamics simulations on the petaflop hybrid supercomputer 'Roadrunner', Germann, TC (Germann, Timothy C.); Kadau, K (Kadau, Kai); Swaminarayan, S (Swaminarayan, Sriram), CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE, 21 (17): 2143-2159 Sp. Iss. SI DEC 10 2009. (DOI: 10.1002/cpe.1483) (abstract)
Simulation of Liquid Argon Flow along a Nanochannel: Effect of Applied Force, Yin, CY (Yin Chun-Yang); Mohanad, EH (Mohanad, El-Harbawi), CHINESE JOURNAL OF CHEMICAL ENGINEERING, 17 (5): 734-738 OCT 2009. (abstract)
Parallel Implementation of a Domain Decomposition Algorithm for Molecular Dynamics, Berhe, G (Berhe, G.); Peters, B (Peters, B.); Varrette, S (Varrette, S.); Bouvry, P (Bouvry, P.), PROCEEDINGS OF THE FIRST INTERNATIONAL CONFERENCE ON PARALLEL, DISTRIBUTED AND GRID COMPUTING FOR ENGINEERING, (90): 105-123 2009. (abstract)
Enhancement of charge inversion by multivalent interfacial groups, Calero, C (Calero, Carles); Faraudo, J (Faraudo, Jordi), PHYSICAL REVIEW E, 80 (4): Art. No. 042601 Part 1 OCT 2009. (DOI: 10.1103/PhysRevE.80.042601) (abstract)
Growth of silicon nitride films by bombarding amorphous silicon with N+ ions: MD simulation, Gou, F (Gou, F.); Gleeson, MA (Gleeson, M. A.); Kleyn, AW (Kleyn, A. W.); van de Kruijs, RWE (van de Kruijs, R. W. E.); Yakshin, AE (Yakshin, A. E.); Bijkerk, F (Bijkerk, F.), NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 267 (18): 3245-3248 SEP 15 2009. (DOI: 10.1016/j.nimb.2009.06.091) (abstract)
Molecular Dynamics Simulation of Intramolecular Cross-Linking of BCB/Styrene Copolymers, Liu, JW (Liu, J. W.); Mackay, ME (Mackay, M. E.); Duxbury, PM (Duxbury, P. M.), MACROMOLECULES, 42 (21): 8534-8542 NOV 10 2009. (DOI: 10.1021/ma901486q) (abstract)
The atomistic mechanism of high temperature contact line advancement: results from molecular dynamics simulations, Sun, Y (Sun, Y.); Webb, EB (Webb, E. B., III), JOURNAL OF PHYSICS-CONDENSED MATTER, 21 (46): Art. No. 464135 NOV 18 2009. (DOI: 10.1088/0953-8984/21/46/464135) (abstract)
Atomistic simulation of sliding of 10(1)over-bar0 tilt grain boundaries in Mg, Zhang, H (Zhang, Hao), JOURNAL OF MATERIALS RESEARCH, 24 (11): 3446-3453 NOV 2009. (DOI: 10.1557/JMR.2009.0422) (abstract)
Molecular dynamics algorithms for quantum Monte Carlo methods, Miura, S (Miura, Shinichi), CHEMICAL PHYSICS LETTERS, 482 (1-3): 165-170 NOV 6 2009. (DOI: 10.1016/j.cplett.2009.10.011) (abstract)
Wetting of hydrophobic substrates by nanodroplets of aqueous trisiloxane and alkyl polyethoxylate surfactant solutions, Halverson, JD (Halverson, Jonathan D.); Maldarelli, C (Maldarelli, Charles); Couzis, A (Couzis, Alexander); Koplik, J (Koplik, Joel), CHEMICAL ENGINEERING SCIENCE, 64 (22): 4657-4667 Sp. Iss. SI NOV 16 2009. (DOI: 10.1016/j.ces.2009.05.010) (abstract)
Parallelization Strategies for Mixed Regular-Irregular Applications on Multicore-Systems, Runger, G (Ruenger, Gudula); Schwind, M (Schwind, Michael), ADVANCED PARALLEL PROCESSING TECHNOLOGIES, PROCEEDINGS, 5737: 375-388 2009. (abstract)
Non-bonded force field for the interaction between metals and organic molecules: a case study of olefins on aluminum, Kong, LT (Kong, Ling-Ti); Denniston, C (Denniston, Colin); Muser, MH (Mueser, Martin H.); Qi, Y (Qi, Yue), PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 11 (43): 10195-10203 2009. (DOI: 10.1039/b906874k) (abstract)
Ordering of Poly(3-hexylthiophene) Nanocrystallites on the Basis of Substrate Surface Energy, Meredig, B (Meredig, Bryce); Salleo, A (Salleo, Alberto); Gee, R (Gee, Richard), ACS NANO, 3 (10): 2881-2886 OCT 2009. (DOI: 10.1021/nn800707z) (abstract)
Near-Ideal Strength in Gold Nanowires Achieved through Microstructural Design, Deng, C (Deng, Chuang); Sansoz, F (Sansoz, Frederic), ACS NANO, 3 (10): 3001-3008 OCT 2009. (DOI: 10.1021/nn900668p) (abstract)
The Bain versus Nishiyama-Wassermann path in the martensitic transformation of Fe, Sandoval, L (Sandoval, Luis); Urbassek, HM (Urbassek, Herbert M.); Entel, P (Entel, Peter), NEW JOURNAL OF PHYSICS, 11: Art. No. 103027 OCT 21 2009. (DOI: 10.1088/1367-2630/11/10/103027) (abstract)
Interdiffusion of Short Chain Oligomers into an Entangled Polymer Film, Pierce, F (Pierce, Flint); Perahia, D (Perahia, Dvora); Grest, GS (Grest, Gary S.), MACROMOLECULES, 42 (20): 7969-7973 OCT 27 2009. (DOI: 10.1021/ma9013109) (abstract)
Review of Hierarchical Multiscale Modeling to Describe the Mechanical Behavior of Amorphous Polymers, Bouvard, JL (Bouvard, J. L.); Ward, DK (Ward, D. K.); Hossain, D (Hossain, D.); Nouranian, S (Nouranian, S.); Marin, EB (Marin, E. B.); Horstemeyer, MF (Horstemeyer, M. F.), JOURNAL OF ENGINEERING MATERIALS AND TECHNOLOGY-TRANSACTIONS OF THE ASME, 131 (4): Art. No. 041206 OCT 2009. (DOI: 10.1115/1.3183779) (abstract)
Molecular simulation of crystal nucleation in n-octane melts, Yi, P (Yi, Peng); Rutledge, GC (Rutledge, Gregory C.), JOURNAL OF CHEMICAL PHYSICS, 131 (13): Art. No. 134902 OCT 7 2009. (DOI: 10.1063/1.3240202) (abstract)
Atomic structure and diffusion in Cu60Zr40 metallic liquid and glass: molecular dynamics simulations, Sun, YL (Sun, Yong Li); Shen, J (Shen, Jun); Valladares, AA (Valladares, Ariel A.), JOURNAL OF APPLIED PHYSICS, 106 (7): Art. No. 073520 OCT 1 2009. (DOI: 10.1063/1.3245324) (abstract)
Grain boundary diffusion of Fe in high-purity copper, Ribbe, J (Ribbe, Jens); Schmitz, G (Schmitz, Guido); Divinski, SV (Divinski, S. V.), DIFFUSION IN MATERIALS - DIMAT2008, 289-292: 211-217 2009. (abstract)
Thermal rectification at water/functionalized silica interfaces, Hu, M (Hu, Ming); Goicochea, JV (Goicochea, Javier V.); Michel, B (Michel, Bruno); Poulikakos, D (Poulikakos, Dimos), APPLIED PHYSICS LETTERS, 95 (15): Art. No. 151903 OCT 12 2009. (DOI: 10.1063/1.3247882) (abstract)
Materials properties of clay nanocomposites: onset of negative Poisson ratio in large-scale molecular dynamics simulation, Suter, JL (Suter, James L.); Coveney, PV (Coveney, Peter V.), SOFT MATTER, 5 (20): 3896-3904 2009. (DOI: 10.1039/b907590a) (abstract)
Scaling of Multimillion-Atom Biological Molecular Dynamics Simulation on a Petascale Supercomputer, Schulz, R (Schulz, Roland); Lindner, B (Lindner, Benjamin); Petridis, L (Petridis, Loukas); Smith, JC (Smith, Jeremy C.), JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 5 (10): 2798-2808 OCT 2009. (DOI: 10.1021/ct900292r) (abstract)
STRUCTURE OF IONS AND WATER AROUND A POLYELECTROLYTE IN A POLARIZABLE NANOPORE, Guo, L (Guo, Lei); Luijten, E (Luijten, Erik), INTERNATIONAL JOURNAL OF MODERN PHYSICS C, 20 (9): 1485-1492 SEP 2009. (DOI: 10.1142/S0129183109014540) (abstract)
TiREX: Replica-exchange molecular dynamics using TINKER, Penev, ES (Penev, Evgeni S.); Lampoudi, S (Lampoudi, Sotiria); Shea, JE (Shea, Joan-Emma), COMPUTER PHYSICS COMMUNICATIONS, 180 (10): 2013-2019 OCT 2009. (DOI: 10.1016/j.cpc.2009.06.005) (abstract)
Structural Characterization of Unsaturated Phosphatidylcholines Using Traveling Wave Ion Mobility Spectrometry, Kim, HI (Kim, Hugh I.); Kim, H (Kim, Hyungjun); Pang, ES (Pang, Eric S.); Ryu, EK (Ryu, Ernest K.); Beegle, LW (Beegle, Luther W.); Loo, JA (Loo, Joseph A.); Goddard, WA (Goddard, William A.); Kanik, I (Kanik, Isik), ANALYTICAL CHEMISTRY, 81 (20): 8289-8297 OCT 15 2009. (DOI: 10.1021/ac900672a) (abstract)
Switchable Helical Structures Formed by the Hierarchical Self-Assembly of Laterally Tethered Nanorods, Nguyen, TD (Nguyen, Trung Dac); Glotzer, SC (Glotzer, Sharon C.), SMALL, 5 (18): 2092-2098 SEP 18 2009. (DOI: 10.1002/smll.200900168) (abstract)
Anomalous properties of the acoustic excitations in glasses on the mesoscopic length scale, Monaco, G (Monaco, Giulio); Mossa, S (Mossa, Stefano), PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 106 (40): 16907-16912 OCT 6 2009. (DOI: 10.1073/pnas.0903922106) (abstract)
Nanoclusters of room temperature ionic liquids: a molecular dynamics simulation study, Sarangi, SS (Sarangi, S. S.); Bhargava, BL (Bhargava, B. L.); Balasubramanian, S (Balasubramanian, S.), PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 11 (39): 8745-8751 2009. (DOI: 10.1039/b908339a) (abstract)
Molecular dynamics simulation of sphere indentation in a thin copper film, Bolesta, AV (Bolesta, A. V.); Fomin, VM (Fomin, V. M.), PHYSICAL MESOMECHANICS, 12 (3-4): 117-123 MAY-AUG 2009. (DOI: 10.1016/j.physme.2009.07.003) (abstract)
Molecular Dynamics Simulations of a Charged Dendrimer in Multivalent Salt Solution, Tian, WD (Tian, Wen-de); Ma, YQ (Ma, Yu-qiang), JOURNAL OF PHYSICAL CHEMISTRY B, 113 (40): 13161-13170 OCT 8 2009. (DOI: 10.1021/jp906449g) (abstract)
Determining materials properties of natural composites using molecular simulation, Anderson, RL (Anderson, Richard L.); Greenwell, HC (Greenwell, H. Christopher); Suter, JL (Suter, James L.); Coveney, PV (Coveney, Peter V.); Thyveetil, MA (Thyveetil, Mary-Ann), JOURNAL OF MATERIALS CHEMISTRY, 19 (39): 7251-7262 2009. (DOI: 10.1039/b909119j) (abstract)
MUPHY: A parallel MUlti PHYsics/scale code for high performance bio-fluidic simulations, Bernaschi, M (Bernaschi, M.); Melchionna, S (Melchionna, S.); Succi, S (Succi, S.); Fyta, M (Fyta, M.); Kaxiras, E (Kaxiras, E.); Sircar, JK (Sircar, J. K.), COMPUTER PHYSICS COMMUNICATIONS, 180 (9): 1495-1502 SEP 2009. (DOI: 10.1016/j.cpc.2009.04.001) (abstract)
A comparative study of Young's modulus of single-walled carbon nanotube by CPMD, MD and first principle simulations, Zang, JL (Zang, Jin-Liang); Yuan, QZ (Yuan, Quanzi); Wang, FC (Wang, Feng-Chao); Zhao, YP (Zhao, Ya-Pu), COMPUTATIONAL MATERIALS SCIENCE, 46 (3): 621-625 SEP 2009. (DOI: 10.1016/j.commatsci.2009.04.007) (abstract)
Molecular dynamics study on the nano-void growth in face-centered cubic single crystal copper, Zhao, KJ (Zhao, K. J.); Chen, CQ (Chen, C. Q.); Shen, YP (Shen, Y. P.); Lu, TJ (Lu, T. J.), COMPUTATIONAL MATERIALS SCIENCE, 46 (3): 749-754 SEP 2009. (DOI: 10.1016/j.commatsci.2009.04.034) (abstract)
Arginine, a Key Residue for the Enhancing Ability of an Antifreeze Protein of the Beetle Dendroides canadensis, Wang, S (Wang, Sen); Amornwittawat, N (Amornwittawat, Natapol); Juwita, V (Juwita, Vonny); Kao, Y (Kao, Yu); Duman, JG (Duman, John G.); Pascal, TA (Pascal, Tod A.); Goddard, WA (Goddard, William A., III); Wen, X (Wen, Xin), BIOCHEMISTRY, 48 (40): 9696-9703 OCT 13 2009. (DOI: 10.1021/bi901283p) (abstract)
Efficient implementation of the concentration-dependent embedded atom method for molecular-dynamics and Monte-Carlo simulations, Stukowski, A (Stukowski, Alexander); Sadigh, B (Sadigh, Babak); Erhart, P (Erhart, Paul); Caro, A (Caro, Alfredo), MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 17 (7): Art. No. 075005 OCT 2009. (DOI: 10.1088/0965-0393/17/7/075005) (abstract)
Dislocation motion in magnesium: a study by molecular statics and molecular dynamics, Groh, S (Groh, S.); Marin, EB (Marin, E. B.); Horstemeyer, MF (Horstemeyer, M. F.); Bammann, DJ (Bammann, D. J.), MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 17 (7): Art. No. 075009 OCT 2009. (DOI: 10.1088/0965-0393/17/7/075009) (abstract)
Nonreactive Spreading at High-Temperature Revisited for Metal Systems via Molecular Dynamics, Benhassine, M (Benhassine, M.); Saiz, E (Saiz, E.); Tomsia, AP (Tomsia, A. P.); De Coninck, J (De Coninck, J.), LANGMUIR, 25 (19): 11450-11458 OCT 6 2009. (DOI: 10.1021/la902958k) (abstract)
PARALLELIZATION OF DISCRETE ELEMENT SIMULATION, Chang, WT (Chang, Wei-Tze); Hsieh, SH (Hsieh, Shang-Hsien), JOURNAL OF THE CHINESE INSTITUTE OF ENGINEERS, 32 (6): 825-841 SEP 2009. (abstract)
Molecular dynamics simulation of the thin film deposition of Co/Cu(111) with Pb surfactant, Kim, BH (Kim, Byung-Hyun); Chung, YC (Chung, Yong-Chae), JOURNAL OF APPLIED PHYSICS, 106 (4): Art. No. 044304 AUG 15 2009. (DOI: 10.1063/1.3194309) (abstract)
Shape dependent properties of CdSe nanostructures, Aslam, F (Aslam, F.); von Ferber, C (von Ferber, C.), CHEMICAL PHYSICS, 362 (3): 114-119 AUG 28 2009. (DOI: 10.1016/j.chemphys.2009.07.005) (abstract)
Molecular dynamics simulation study of P (VP-co-HEMA) hydrogels: Effect of water content on equilibrium structures and mechanical properties, Lee, SG (Lee, Seung G.); Brunello, GF (Brunello, Giuseppe F.); Jang, SS (Jang, Seung S.); Bucknall, DG (Bucknall, David G.), BIOMATERIALS, 30 (30): 6130-6141 OCT 2009. (DOI: 10.1016/j.biomaterials.2009.07.035) (abstract)
Are some nanotwinned fcc metals optimal for strength, ductility and grain stability?, Kulkarni, Y (Kulkarni, Yashashree); Asaro, RJ (Asaro, Robert J.), ACTA MATERIALIA, 57 (16): 4835-4844 SEP 2009. (DOI: 10.1016/j.actamat.2009.06.047) (abstract)
Molecular statics simulations of buckling and yielding of gold nanowires deformed in axial compression, Jiang, W (Jiang, W.); Batra, RC (Batra, R. C.), ACTA MATERIALIA, 57 (16): 4921-4932 SEP 2009. (DOI: 10.1016/j.actamat.2009.06.062) (abstract)
Ion Rejection by Nanoporous Membranes in Pressure-Driven Molecular Dynamics Simulations, Leung, K (Leung, Kevin); Rempe, SB (Rempe, Susan B.), JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 6 (8): 1948-1955 Sp. Iss. SI AUG 2009. (DOI: 10.1166/jctn.2009.1250) (abstract)
Nanoengineering Heat Transfer Performance at Carbon Nanotube Interfaces, Xu, ZP (Xu, Zhiping); Buehler, MJ (Buehler, Markus J.), ACS NANO, 3 (9): 2767-2775 SEP 2009. (DOI: 10.1021/nn9006237) (abstract)
Parallelization of pseudo-particle modeling and its application in simulating gas-solid fluidization, Lu, JX (Lu, Jianxin); Zhang, JY (Zhang, Jiayuan); Wang, XW (Wang, Xiaowei); Wang, LM (Wang, Limin); Ge, W (Ge, Wei), PARTICUOLOGY, 7 (4): 317-323 AUG 2009. (DOI: 10.1016/j.partic.2009.04.003) (abstract)
Assessing how metal-carbon interactions affect the structure of supported platinum nanoparticles, Morrow, BH (Morrow, Brian H.); Striolo, A (Striolo, Alberto), MOLECULAR SIMULATION, 35 (10-11): 795-803 2009. (DOI: 10.1080/08927020902787812) (abstract)
Molecular dynamics simulation of the kinetic sintering of Ni and Al nanoparticles, Henz, BJ (Henz, Brian J.); Hawa, T (Hawa, Takumi); Zachariah, M (Zachariah, Michael), MOLECULAR SIMULATION, 35 (10-11): 804-811 2009. (DOI: 10.1080/08927020902818021) (abstract)
Microphase Separation of Mixed Binary Polymer Brushes at Different Temperatures, He, GL (He, Gui-Li); Merlitz, H (Merlitz, Holger); Sommer, JU (Sommer, Jens-Uwe); Wu, CX (Wu, Chen-Xu), MACROMOLECULES, 42 (18): 7194-7202 SEP 22 2009. (DOI: 10.1021/ma901093u) (abstract)
Properties of exponential many-body interatomic potentials, Ostapovets, A (Ostapovets, A.); Paidar, V (Paidar, V.), KOVOVE MATERIALY-METALLIC MATERIALS, 47 (3): 193-199 2009. (abstract)
Driven simulations of the dynamic heat capacity, Brown, JR (Brown, Jonathan R.); Mccoy, JD (McCoy, John D.); Adolf, DB (Adolf, Douglas B.), JOURNAL OF CHEMICAL PHYSICS, 131 (10): Art. No. 104507 SEP 14 2009. (DOI: 10.1063/1.3231605) (abstract)
Heat transfer from nanoparticles: A corresponding state analysis, Merabia, S (Merabia, Samy); Shenogin, S (Shenogin, Sergei); Joly, L (Joly, Laurent); Keblinski, P (Keblinski, Pawel); Barrat, JL (Barrat, Jean-Louis), PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 106 (36): 15113-15118 SEP 8 2009. (DOI: 10.1073/pnas.0901372106) (abstract)
On the fluctuations that drive small ions toward, and away from, interfaces between polar liquids and their vapors, Noah-Vanhoucke, J (Noah-Vanhoucke, Joyce); Geissler, PL (Geissler, Phillip L.), PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 106 (36): 15125-15130 SEP 8 2009. (DOI: 10.1073/pnas.0905168106) (abstract)
Configurational dependence of elastic modulus of metallic glass, Cheng, YQ (Cheng, Y. Q.); Ma, E (Ma, E.), PHYSICAL REVIEW B, 80 (6): Art. No. 064104 AUG 2009. (DOI: 10.1103/PhysRevB.80.064104) (abstract)
Molecular dynamics study of size, temperature and rate dependent thermomechanical properties of copper nanofilms, Gan, Y (Gan, Yong); Chen, JK (Chen, J. K.), MECHANICS RESEARCH COMMUNICATIONS, 36 (7): 838-844 OCT 2009. (DOI: 10.1016/j.mechrescom.2009.05.004) (abstract)
A molecular dynamics simulation on surface tension of liquid Ni and Cu, Hou, HY (Hou, H. Y.); Chen, GL (Chen, G. L.); Chen, G (Chen, G.); Shao, YL (Shao, Y. L.), COMPUTATIONAL MATERIALS SCIENCE, 46 (2): 516-519 AUG 2009. (DOI: 10.1016/j.commatsci.2009.04.001) (abstract)
Size-dependent yield stress in twinned gold nanowires mediated by site-specific surface dislocation emission, Deng, C (Deng, Chuang); Sansoz, F (Sansoz, Frederic), APPLIED PHYSICS LETTERS, 95 (9): Art. No. 091914 AUG 31 2009. (DOI: 10.1063/1.3222936) (abstract)
Aqueous solutions of imidazolium ionic liquids: molecular dynamics studies, Bhargava, BL (Bhargava, B. L.); Klein, ML (Klein, Michael L.), SOFT MATTER, 5 (18): 3475-3480 2009. (DOI: 10.1039/b908046e) (abstract)
An energy-conserving two-temperature model of radiation damage in single-component and binary Lennard-Jones crystals, Phillips, CL (Phillips, Carolyn L.); Crozier, PS (Crozier, Paul S.), JOURNAL OF CHEMICAL PHYSICS, 131 (7): Art. No. 074701 AUG 21 2009. (DOI: 10.1063/1.3204030) (abstract)
Spreading of liquid droplets on permeable polymeric surfaces, Pierce, F (Pierce, F.); Perahia, D (Perahia, D.); Grest, GS (Grest, G. S.), EPL, 86 (6): Art. No. 64004 JUN 2009. (DOI: 10.1209/0295-5075/86/64004) (abstract)
Deformation characteristics and stress-strain response of nanotwinned copper via molecular dynamics simulation, Shabib, I (Shabib, Ishraq); Miller, RE (Miller, Ronald E.), ACTA MATERIALIA, 57 (15): 4364-4373 SEP 2009. (DOI: 10.1016/j.actamat.2009.05.028) (abstract)
Dislocation-twin interaction mechanisms for ultrahigh strength and ductility in nanotwinned metals, Wu, ZX (Wu, Z. X.); Zhang, YW (Zhang, Y. W.); Srolovitz, DJ (Srolovitz, D. J.), ACTA MATERIALIA, 57 (15): 4508-4518 SEP 2009. (DOI: 10.1016/j.actamat.2009.06.015) (abstract)
Influence of pore shape on the structure of a nanoconfined Gay-Berne liquid crystal, Ji, Q (Ji, Qing); Lefort, R (Lefort, Ronan); Morineau, D (Morineau, Denis), CHEMICAL PHYSICS LETTERS, 478 (4-6): 161-165 AUG 27 2009. (DOI: 10.1016/j.cplett.2009.07.062) (abstract)
Counterion Valence-Induced Tunnel Formation in a System of Polyelectrolyte Brushes Grafted on Two Apposing Walls, Yang, J (Yang, Juan); Cao, DP (Cao, Dapeng), JOURNAL OF PHYSICAL CHEMISTRY B, 113 (34): 11625-11631 AUG 27 2009. (DOI: 10.1021/jp904367b) (abstract)
Size and Chirality Dependent Elastic Properties of Graphene Nanoribbons under Uniaxial Tension, Zhao, H (Zhao, H.); Min, K (Min, K.); Aluru, NR (Aluru, N. R.), NANO LETTERS, 9 (8): 3012-3015 AUG 2009. (DOI: 10.1021/nl901448z) (abstract)
Transferable Coarse Grain Nonbonded Interaction Model for Amino Acids, DeVane, R (DeVane, Russell); Shinoda, W (Shinoda, Wataru); Moore, PB (Moore, Preston B.); Klein, ML (Klein, Michael L.), JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 5 (8): 2115-2124 AUG 2009. (DOI: 10.1021/ct800441u) (abstract)
First-principles prediction of a metastable crystalline phase of Ga with Cmcm symmetry, de Koning, M (de Koning, Maurice); Antonelli, A (Antonelli, Alex); Jara, DAC (Carvajal Jara, Diego Alejandro), PHYSICAL REVIEW B, 80 (4): Art. No. 045209 JUL 2009. (DOI: 10.1103/PhysRevB.80.045209) (abstract)
Shape effects on the yield stress and deformation of silicon nanowires: A molecular dynamics simulation, Yang, ZY (Yang, Zhenyu); Lu, ZX (Lu, Zixing); Zhao, YP (Zhao, Ya-Pu), JOURNAL OF APPLIED PHYSICS, 106 (2): Art. No. 023537 JUL 15 2009. (DOI: 10.1063/1.3186619) (abstract)
Mechanical stability of nanoporous metals with small ligament sizes, Crowson, DA (Crowson, Douglas A.); Farkas, D (Farkas, Diana); Corcoran, SG (Corcoran, Sean G.), SCRIPTA MATERIALIA, 61 (5): 497-499 SEP 2009. (DOI: 10.1016/j.scriptamat.2009.05.005) (abstract)
Mechanisms of water infiltration into conical hydrophobic nanopores, Liu, L (Liu, Ling); Zhao, JB (Zhao, Jianbing); Yin, CY (Yin, Chun-Yang); Culligan, PJ (Culligan, Patricia J.); Chen, X (Chen, Xi), PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 11 (30): 6520-6524 2009. (DOI: 10.1039/b905641f) (abstract)
Molecular dynamics study of stable and undercooled liquid zirconium based on MEAM interatomic potential, Gheribi, AE (Gheribi, A. E.), MATERIALS CHEMISTRY AND PHYSICS, 116 (2-3): 489-496 AUG 15 2009. (DOI: 10.1016/j.matchemphys.2009.04.020) (abstract)
Nature of Molecular Interactions of Peptides with Gold, Palladium, and Pd-Au Bimetal Surfaces in Aqueous Solution, Heinz, H (Heinz, Hendrik); Farmer, BL (Farmer, Barry L.); Pandey, RB (Pandey, Ras B.); Slocik, JM (Slocik, Joseph M.); Patnaik, SS (Patnaik, Soumya S.); Pachter, R (Pachter, Ruth); Naik, RR (Naik, Rajesh R.), JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 131 (28): 9704-9714 JUL 22 2009. (DOI: 10.1021/ja900531f) (abstract)
Survey of computed grain boundary properties in face-centered cubic metals-II: Grain boundary mobility, Olmsted, DL (Olmsted, David L.); Holm, EA (Holm, Elizabeth A.); Foiles, SM (Foiles, Stephen M.), ACTA MATERIALIA, 57 (13): 3704-3713 AUG 2009. (DOI: 10.1016/j.actamat.2009.04.015) (abstract)
Solid-solid phase transitions in Fe nanowires induced by axial strain, Sandoval, L (Sandoval, Luis); Urbassek, HM (Urbassek, Herbert M.), NANOTECHNOLOGY, 20 (32): Art. No. 325704 AUG 12 2009. (DOI: 10.1088/0957-4484/20/32/325704) (abstract)
Packaging of a Polyelectrolyte into a Neutral Spherical Cavity, Goldfeld, DA (Goldfeld, Dahlia A.); Cacciuto, A (Cacciuto, Angelo), MACROMOLECULES, 42 (13): 4874-4877 JUL 14 2009. (DOI: 10.1021/ma900373a) (abstract)
Initial Stages of Aggregation in Aqueous Solutions of Ionic Liquids: Molecular Dynamics Studies, Bhargava, BL (Bhargava, B. L.); Klein, ML (Klein, Michael L.), JOURNAL OF PHYSICAL CHEMISTRY B, 113 (28): 9499-9505 JUL 16 2009. (DOI: 10.1021/jp903560y) (abstract)
Thermodynamic Stability and Growth of Guest-Free Clathrate Hydrates: A Low-Density Crystal Phase of Water, Jacobson, LC (Jacobson, Liam C.); Hujo, W (Hujo, Waldemar); Molinero, V (Molinero, Valeria), JOURNAL OF PHYSICAL CHEMISTRY B, 113 (30): 10298-10307 JUL 30 2009. (DOI: 10.1021/jp903439a) (abstract)
Coarse-grained ions without charges: Reproducing the solvation structure of NaCl in water using short-ranged potentials, DeMille, RC (DeMille, Robert C.); Molinero, V (Molinero, Valeria), JOURNAL OF CHEMICAL PHYSICS, 131 (3): Art. No. 034107 JUL 21 2009. (DOI: 10.1063/1.3170982) (abstract)
Static and dynamic properties of model elastomer with various cross-linking densities: A molecular dynamics study, Liu, J (Liu, Jun); Cao, DP (Cao, Dapeng); Zhang, LQ (Zhang, Liqun), JOURNAL OF CHEMICAL PHYSICS, 131 (3): Art. No. 034903 JUL 21 2009. (DOI: 10.1063/1.3179691) (abstract)
Effects of Isothermal and Adiabatic Thermal Loadings on Size and Strain Rate Dependence of Copper Nanowire, Sutrakar, VK (Sutrakar, Vijay Kumar); Mahapatra, DR (Mahapatra, D. Roy), DEFENCE SCIENCE JOURNAL, 59 (3): 252-259 MAY 2009. (abstract)
Several Modeling Issues in LED, 3D-SiP, and Nano Interconnects, Liu, S (Liu, Sheng); Wang, K (Wang, Kai); Gan, ZY (Gan, Zhiyin); Luo, XB (Luo, Xiaobing); Song, XH (Song, Xiaohui); Chen, ZH (Chen, Zhaohui); Liu, ZY (Liu, Zongyuan); Yan, H (Yan, Han); Wei, W (Wei, Wei); Wang, P (Wang, Pei), EUROSIME 2009: THERMAL, MECHANICAL AND MULTI-PHYSICS SIMULATION AND EXPERIMENTS IN MICRO-ELECTRONICS AND MICRO-SYSTEMS: 608-617 2009. (abstract)
Pseudoelasticity of Cu-Zr nanowires via stress-induced martensitic phase transformations, Cheng, Q (Cheng, Q.); Wu, HA (Wu, H. A.); Wang, Y (Wang, Y.); Wang, XX (Wang, X. X.), APPLIED PHYSICS LETTERS, 95 (2): Art. No. 021911 JUL 13 2009. (DOI: 10.1063/1.3183584) (abstract)
Shear viscosity and diffusion in liquid MgSiO3: Transport properties and implications for terrestrial planet magma oceans, Nevins, D (Nevins, Dean); Spera, FJ (Spera, Frank J.); Ghiorso, MS (Ghiorso, Mark S.), AMERICAN MINERALOGIST, 94 (7): 975-980 JUL 2009. (DOI: 10.2138/am.2009.3092) (abstract)
Nonequilibrium molecular dynamics simulation of the in-plane thermal conductivity of superlattices with rough interfaces, Termentzidis, K (Termentzidis, Konstantinos); Chantrenne, P (Chantrenne, Patrice); Keblinski, P (Keblinski, Pawel), PHYSICAL REVIEW B, 79 (21): Art. No. 214307 JUN 2009. (DOI: 10.1103/PhysRevB.79.214307) (abstract)
Radiation damage in nano-crystalline tungsten: A molecular dynamics simulation, Park, NY (Park, Na-Young); Cha, PR (Cha, Pil-Ryung); Kim, YC (Kim, Yu-Chan); Seok, HK (Seok, Hyun-Kwang); Han, SH (Han, Seung-Hee); Lee, SC (Lee, Seung-Cheol); Cho, S (Cho, Seungyon); Jung, HJ (Jung, Hyejin), METALS AND MATERIALS INTERNATIONAL, 15 (3): 447-452 JUN 2009. (DOI: 10.1007/s12540-009-0447-3) (abstract)
Molecular dynamics simulation of intragranular Xe bubble re-solution in UO2, Schwen, D (Schwen, D.); Huang, M (Huang, M.); Bellon, P (Bellon, P.); Averback, RS (Averback, R. S.), JOURNAL OF NUCLEAR MATERIALS, 392 (1): 35-39 JUL 1 2009. (DOI: 10.1016/j.jnucmat.2009.03.037) (abstract)
Atomistic simulation on size-dependent yield strength and defects evolution of metal nanowires, Yang, ZY (Yang, Zhenyu); Lu, ZX (Lu, Zixing); Zhao, YP (Zhao, Ya-Pu), COMPUTATIONAL MATERIALS SCIENCE, 46 (1): 142-150 JUL 2009. (DOI: 10.1016/j.commatsci.2009.02.015) (abstract)
Dynamic Resizing of Parallel Scientific Simulations: A Case Study Using LAMMPS, Sudarsan, R (Sudarsan, Rajesh); Ribbens, CJ (Ribbens, Calvin J.); Farkas, D (Farkas, Diana), COMPUTATIONAL SCIENCE - ICCS 2009, PART I, 5544: 175-184 Part I 2009. (abstract)
A fast adaptive load balancing method for parallel particle-based simulations, Zhang, DL (Zhang, Dongliang); Jiang, CJ (Jiang, Changjun); Li, S (Li, Shu), SIMULATION MODELLING PRACTICE AND THEORY, 17 (6): 1032-1042 JUL 2009. (DOI: 10.1016/j.simpat.2009.03.003) (abstract)
Large-scale molecular dynamics simulations of normal shock waves in dilute argon, Valentini, P (Valentini, Paolo); Schwartzentruber, TE (Schwartzentruber, Thomas E.), PHYSICS OF FLUIDS, 21 (6): Art. No. 066101 JUN 2009. (DOI: 10.1063/1.3149866) (abstract)
Stress-induced phase transformation and pseudo-elastic/pseudo-plastic recovery in intermetallic Ni-Al nanowires, Sutrakar, VK (Sutrakar, Vijay Kumar); Mahapatra, DR (Mahapatra, D. Roy), NANOTECHNOLOGY, 20 (29): Art. No. 295705 JUL 22 2009. (DOI: 10.1088/0957-4484/20/29/295705) (abstract)
A unified framework and performance benchmark of fourteen multiscale atomistic/continuum coupling methods, Miller, RE (Miller, Ronald E.); Tadmor, EB (Tadmor, E. B.), MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 17 (5): Art. No. 053001 JUL 2009. (DOI: 10.1088/0965-0393/17/5/053001) (abstract)
Heterogeneous dislocation nucleation in single crystal copper-antimony solid-solution alloys, Rajgarhia, RK (Rajgarhia, Rahul K.); Spearot, DE (Spearot, Douglas E.); Saxena, A (Saxena, Ashok), MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 17 (5): Art. No. 055001 JUL 2009. (DOI: 10.1088/0965-0393/17/5/055001) (abstract)
A molecular dynamics study of twin width, grain size and temperature effects on the toughness of 2D-columnar nanotwinned copper, Shabib, I (Shabib, I.); Miller, RE (Miller, R. E.), MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 17 (5): Art. No. 055009 JUL 2009. (DOI: 10.1088/0965-0393/17/5/055009) (abstract)
Nanoconfined Water in Magnesium-Rich 2:1 Phyllosilicates, Ockwig, NW (Ockwig, Nathan W.); Greathouse, JA (Greathouse, Jeffery A.); Durkin, JS (Durkin, Justin S.); Cygan, RT (Cygan, Randall T.); Daemen, LL (Daemen, Luke L.); Nenoff, TM (Nenoff, Tina M.), JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 131 (23): 8155-8162 JUN 17 2009. (DOI: 10.1021/ja900812m) (abstract)
Phase boundary effects on the mechanical deformation of core/shell Cu/Ag nanoparticles, Zhen, B (Zhen, Bin); Wang, YN (Wang, Yi Nong); Qi, M (Qi, Min); Williams, EH (Williams, Elissa H.), JOURNAL OF MATERIALS RESEARCH, 24 (7): 2210-2214 JUL 2009. (DOI: 10.1557/JMR.2009.0263) (abstract)
Growing correlation length in supercooled water, Moore, EB (Moore, Emily B.); Molinero, V (Molinero, Valeria), JOURNAL OF CHEMICAL PHYSICS, 130 (24): Art. No. 244505 JUN 28 2009. (DOI: 10.1063/1.3158470) (abstract)
Molecular dynamics simulation of the energetic reaction between Ni and Al nanoparticles, Henz, BJ (Henz, Brian J.); Hawa, T (Hawa, Takumi); Zachariah, M (Zachariah, Michael), JOURNAL OF APPLIED PHYSICS, 105 (12): Art. No. 124310 JUN 15 2009. (DOI: 10.1063/1.3073988) (abstract)
A Study on the Collapse of Self-Similar Hardening Behavior of Nanostructures, Gan, Y (Gan, Yong); Chen, Z (Chen, Zhen), INTERNATIONAL JOURNAL FOR MULTISCALE COMPUTATIONAL ENGINEERING, 7 (3): 195-204 2009. (abstract)
Deformation and Stability of Copper Nanowires under Bending, Zheng, YG (Zheng, Yonggang); Zhang, HW (Zhang, Hongwu); Chen, Z (Chen, Zhen); Jiang, S (Jiang, Shan), INTERNATIONAL JOURNAL FOR MULTISCALE COMPUTATIONAL ENGINEERING, 7 (3): 205-215 2009. (abstract)
Transport properties and induced voltage in the structure of water-filled single-walled boron-nitrogen nanotubes, Yuan, QZ (Yuan, Quanzi); Zhao, YP (Zhao, Ya-Pu), BIOMICROFLUIDICS, 3 (2): Art. No. 022411 APR-JUN 2009. (DOI: 10.1063/1.3158618) (abstract)
Correlation between the elastic modulus and the intrinsic plastic behavior of metallic glasses: The roles of atomic configuration and alloy composition, Cheng, YQ (Cheng, Y. Q.); Cao, AJ (Cao, A. J.); Ma, E (Ma, E.), ACTA MATERIALIA, 57 (11): 3253-3267 JUN 2009. (DOI: 10.1016/j.actamat.2009.03.027) (abstract)
Atomistic study of the mechanical response of copper nanowires under torsion, Jiang, S (Jiang, Shan); Zhang, HW (Zhang, Hongwu); Zheng, YG (Zheng, Yonggang); Chen, Z (Chen, Zhen), JOURNAL OF PHYSICS D-APPLIED PHYSICS, 42 (13): Art. No. 135408 JUL 7 2009. (DOI: 10.1088/0022-3727/42/13/135408) (abstract)
Molecular dynamics study of crystal plasticity during nanoindentation in Ni nanowires, Dupont, V (Dupont, V.); Sansoz, F (Sansoz, F.), JOURNAL OF MATERIALS RESEARCH, 24 (3): 948-956 MAR 2009. (DOI: 10.1557/JMR.2009.0103) (abstract)
Nanoindentation of thin films: Simulations and experiments, Nair, AK (Nair, Arun K.); Cordill, MJ (Cordill, M. J.); Farkas, D (Farkas, Diana); Gerberich, WW (Gerberich, W. W.), JOURNAL OF MATERIALS RESEARCH, 24 (3): 1135-1141 MAR 2009. (DOI: 10.1557/JMR.2009.0136) (abstract)
Structure and dynamics of a Gay-Berne liquid crystal confined in cylindrical nanopores, Ji, Q (Ji, Qing); Lefort, R (Lefort, Ronan); Busselez, R (Busselez, Remi); Morineau, D (Morineau, Denis), JOURNAL OF CHEMICAL PHYSICS, 130 (23): Art. No. 234501 JUN 21 2009. (DOI: 10.1063/1.3148889) (abstract)
Lattice Strain Due to an Atomic Vacancy, Li, SD (Li, Shidong); Sellers, MS (Sellers, Michael S.); Basaran, C (Basaran, Cemal); Schultz, AJ (Schultz, Andrew J.); Kofke, DA (Kofke, David A.), INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 10 (6): 2798-2808 JUN 2009. (DOI: 10.3390/ijms10062798) (abstract)
Strengthening effects of coherent interfaces in nanoscale metallic bilayers, Medyanik, SN (Medyanik, Sergey N.); Shao, SA (Shao, Shuai), COMPUTATIONAL MATERIALS SCIENCE, 45 (4): 1129-1133 JUN 2009. (DOI: 10.1016/j.commatsci.2009.01.013) (abstract)
Free Energy Correction to Rigid Body Docking : Application to the Colicin E7 and Im7 Complex, Wu, S (Wu, Sangwook); Chandrasekaran, V (Chandrasekaran, Vasu); Pedersen, LG (Pedersen, Lee G.), COMPUTATIONAL SCIENCE - ICCS 2009, 5545: 221-228 Part II 2009. (abstract)
Computational study of the surface properties of aluminum nanoparticles, Medasani, B (Medasani, Bharat); Vasiliev, I (Vasiliev, Igor), SURFACE SCIENCE, 603 (13): 2042-2046 JUL 1 2009. (DOI: 10.1016/j.susc.2009.03.025) (abstract)
Anisotropic Power Law Strain Correlations in Sheared Amorphous 2D Solids, Maloney, CE (Maloney, C. E.); Robbins, MO (Robbins, M. O.), PHYSICAL REVIEW LETTERS, 102 (22): Art. No. 225502 JUN 5 2009. (DOI: 10.1103/PhysRevLett.102.225502) (abstract)
Effect of voids and pressure on melting of nano-particulate and bulk aluminum, Puri, P (Puri, Puneesh); Yang, V (Yang, Vigor), JOURNAL OF NANOPARTICLE RESEARCH, 11 (5): 1117-1127 JUL 2009. (DOI: 10.1007/s11051-008-9505-x) (abstract)
Theoretical evidence for a first-order liquid-liquid phase transition in gallium, Jara, DAC (Carvajal Jara, Diego Alejandro); Michelon, MF (Michelon, Mateus Fontana); Antonelli, A (Antonelli, Alex); de Koning, M (de Koning, Maurice), JOURNAL OF CHEMICAL PHYSICS, 130 (22): Art. No. 221101 JUN 14 2009. (DOI: 10.1063/1.3154424) (abstract)
Molecular modeling for calculation of mechanical properties of epoxies with moisture ingress, Clancy, TC (Clancy, T. C.); Frankland, SJV (Frankland, S. J. V.); Hinkley, JA (Hinkley, J. A.); Gates, TS (Gates, T. S.), POLYMER, 50 (12): 2736-2742 JUN 5 2009. (DOI: 10.1016/j.polymer.2009.04.021) (abstract)
Protected Peptide Nanoparticles: Experiments and Brownian Dynamics Simulations of the Energetics of Assembly, Chen, T (Chen, Ting); D'Addio, SM (D'Addio, Suzanne M.); Kennedy, MT (Kennedy, Michael T.); Swietlow, A (Swietlow, Aleksander); Kevrekidis, IG (Kevrekidis, Ioannis G.); Panagiotopoulos, AZ (Panagiotopoulos, Athanassios Z.); Prud'homme, RK (Prud'homme, Robert K.), NANO LETTERS, 9 (6): 2218-2222 JUN 2009. (DOI: 10.1021/nl803205c) (abstract)
Finite-Size Effects in Fe-Nanowire Solid-Solid Phase Transitions: A Molecular Dynamics Approach, Sandoval, L (Sandoval, Luis); Urbassek, HM (Urbassek, Herbert M.), NANO LETTERS, 9 (6): 2290-2294 JUN 2009. (DOI: 10.1021/nl9004767) (abstract)
Polymer Brushes for Surface Tuning, Uhlmann, P (Uhlmann, Petra); Merlitz, H (Merlitz, Holger); Sommer, JU (Sommer, Jens-Uwe); Stamm, M (Stamm, Manfred), MACROMOLECULAR RAPID COMMUNICATIONS, 30 (9-10): 732-740 Sp. Iss. SI MAY 19 2009. (DOI: 10.1002/marc.200900113) (abstract)
Emergence of nanoscale order in room temperature ionic liquids: simulation of symmetric 1,3-didecylimidazolium hexafluorophosphate, Raju, SG (Raju, Srinivasa G.); Balasubramanian, S (Balasubramanian, Sundaram), JOURNAL OF MATERIALS CHEMISTRY, 19 (25): 4343-4347 2009. (DOI: 10.1039/b901018a) (abstract)
Implementation of Green's function molecular dynamics: An extension to LAMMPS, Kong, LT (Kong, Ling Ti); Bartels, G (Bartels, Guido); Campana, C (Campana, Carlos); Denniston, C (Denniston, Colin); Muser, MH (Mueser, Martin H.), COMPUTER PHYSICS COMMUNICATIONS, 180 (6): 1004-1010 JUN 2009. (DOI: 10.1016/j.cpc.2008.12.035) (abstract)
Forces between functionalized silica nanoparticles in solution, Lane, JMD (Lane, J. Matthew D.); Ismail, AE (Ismail, Ahmed E.); Chandross, M (Chandross, Michael); Lorenz, CD (Lorenz, Christian D.); Grest, GS (Grest, Gary S.), PHYSICAL REVIEW E, 79 (5): Art. No. 050501 Part 1 MAY 2009. (DOI: 10.1103/PhysRevE.79.050501) (abstract)
Perimeter length and form factor in two-dimensional polymer melts, Meyer, H (Meyer, H.); Kreer, T (Kreer, T.); Aichele, M (Aichele, M.); Cavallo, A (Cavallo, A.); Johner, A (Johner, A.); Baschnagel, J (Baschnagel, J.); Wittmer, JP (Wittmer, J. P.), PHYSICAL REVIEW E, 79 (5): Art. No. 050802 Part 1 MAY 2009. (DOI: 10.1103/PhysRevE.79.050802) (abstract)
Interatomic potentials for hydrogen in alpha-iron based on density functional theory, Ramasubramaniam, A (Ramasubramaniam, Ashwin); Itakura, M (Itakura, Mitsuhiro); Carter, EA (Carter, Emily A.), PHYSICAL REVIEW B, 79 (17): Art. No. 174101 MAY 2009. (DOI: 10.1103/PhysRevB.79.174101) (abstract)
Molecular Renormalization Group Coarse-Graining of Electrolyte Solutions: Application to Aqueous NaCl and KCl, Savelyev, A (Savelyev, Alexey); Papoian, GA (Papoian, Garegin A.), JOURNAL OF PHYSICAL CHEMISTRY B, 113 (22): 7785-7793 JUN 4 2009. (DOI: 10.1021/jp9005058) (abstract)
A homogeneous nonequilibrium molecular dynamics method for calculating thermal conductivity with a three-body potential, Mandadapu, KK (Mandadapu, Kranthi K.); Jones, RE (Jones, Reese E.); Papadopoulos, P (Papadopoulos, Panayiotis), JOURNAL OF CHEMICAL PHYSICS, 130 (20): Art. No. 204106 MAY 28 2009. (DOI: 10.1063/1.3141982) (abstract)
Size and surface orientation effects on thermal expansion coefficient of one-dimensional silicon nanostructures, Zhao, H (Zhao, H.); Aluru, NR (Aluru, N. R.), JOURNAL OF APPLIED PHYSICS, 105 (10): Art. No. 104309 MAY 15 2009. (DOI: 10.1063/1.3126499) (abstract)
Normal Mode Analysis of a Single Polyethylene Chain, Henry, A (Henry, Asegun); Chen, G (Chen, Gang), PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, VOL 13, PTS A AND B: 1157-1160 2009. (abstract)
INTERACTION OF DISLOCATIONS WITH INTERFACES IN NANOSCALE MULTILAYERED METALLIC COMPOSITES, Shao, S (Shao, S.); Medyanik, SN (Medyanik, S. N.), PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, VOL 13, PTS A AND B: 1217-1222 2009. (abstract)
MOLECULAR DYNAMICS SIMULATION OF NANOMETRIC MACHINING UNDER REALISTIC CUTTING CONDITIONS, Promyoo, R (Promyoo, R.); EI-Mounayri, H (EI-Mounayri, H.); Yang, X (Yang, X.), MSEC 2008: PROCEEDINGS OF THE ASME INTERNATIONAL MANUFACTURING SCIENCE AND ENGINEERING CONFERENCE 2008, VOL 2: 235-243 2009. (abstract)
Molecular dynamics investigation on the atomic-scale friction behaviors between copper(001) and diamond(111) surfaces, Shen, B (Shen, Bin); Sun, FH (Sun, Fanghong), APPLIED SURFACE SCIENCE, 255 (17): 7663-7668 JUN 15 2009. (DOI: 10.1016/j.apsusc.2009.04.122) (abstract)
Forced chemical mixing in immiscible alloys during severe plastic deformation at elevated temperatures, Vo, NQ (Vo, Nhon Q.); Odunuga, S (Odunuga, Samson); Bellon, P (Bellon, Pascal); Averback, RS (Averback, Robert S.), ACTA MATERIALIA, 57 (10): 3012-3019 JUN 2009. (DOI: 10.1016/j.actamat.2009.03.007) (abstract)
Computer simulation study of the materials properties of intercalated and exfoliated poly(ethylene)glycol clay nanocomposites, Suter, JL (Suter, James L.); Coveney, PV (Coveney, Peter V.), SOFT MATTER, 5 (11): 2239-2251 2009. (DOI: 10.1039/b822666k) (abstract)
Shear response of the Sigma 11, < 1 1 0 > 131 symmetric tilt grain boundary studied by molecular dynamics, Wan, L (Wan, Liang); Wang, SQ (Wang, Shaoqing), MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 17 (4): Art. No. 045008 JUN 2009. (DOI: 10.1088/0965-0393/17/4/045008) (abstract)
Kinetic nucleation model for free expanding water condensation plume simulations, Li, Z (Li, Zheng); Zhong, JQ (Zhong, Jiaqiang); Levin, DA (Levin, Deborah A.); Garrison, BJ (Garrison, Barbara J.), JOURNAL OF CHEMICAL PHYSICS, 130 (17): Art. No. 174309 MAY 7 2009. (DOI: 10.1063/1.3129804) (abstract)
ADVANCES IN MOLECULAR DYNAMICS SIMULATIONS OF NANOTRIBOLOGY, Chandross, M (Chandross, Michael), PROCEEDINGS OF THE STLE/ASME INTERNATIONAL JOINT TRIBOLOGY CONFERENCE 2008: 71-72 2009. (abstract)
Molecular Renormalization Group Coarse-Graining of Polymer Chains: Application to Double-Stranded DNA, Savelyev, A (Savelyev, Alexey); Papoian, GA (Papoian, Garegin A.), BIOPHYSICAL JOURNAL, 96 (10): 4044-4052 MAY 20 2009. (DOI: 10.1016/j.bpj.2009.02.067) (abstract)
Yield strength in nanocrystalline Cu during high strain rate deformation, Vo, NQ (Vo, Nhon Q.); Averback, RS (Averback, Robert S.); Bellon, P (Bellon, Pascal); Caro, A (Caro, Alfredo), SCRIPTA MATERIALIA, 61 (1): 76-79 JUL 2009. (DOI: 10.1016/j.scriptamat.2009.03.003) (abstract)
Formation of micelles in aqueous solutions of a room temperature ionic liquid: a study using coarse grained molecular dynamics, Bhargava, BL (Bhargava, B. L.); Klein, ML (Klein, Michael L.), MOLECULAR PHYSICS, 107 (4-6): 393-401 2009. (DOI: 10.1080/00268970902810283) (abstract)
Dynamics of a Glassy Polymer Nanocomposite during Active Deformation, Riggleman, RA (Riggleman, Robert A.); Toepperwein, GN (Toepperwein, Gregory N.); Papakonstantopoulos, GJ (Papakonstantopoulos, George J.); de Pablo, JJ (de Pablo, Juan J.), MACROMOLECULES, 42 (10): 3632-3640 MAY 26 2009. (DOI: 10.1021/ma802865n) (abstract)
Conformational change path between closed and open forms of C2 domain of coagulation factor V on a two-dimensional free-energy surface, Wu, S (Wu, Sangwook); Lee, CJ (Lee, Chang Jun); Pedersen, LG (Pedersen, Lee G.), PHYSICAL REVIEW E, 79 (4): Art. No. 041909 Part 1 APR 2009. (DOI: 10.1103/PhysRevE.79.041909) (abstract)
Parallel algorithm for spin and spin-lattice dynamics simulations, Ma, PW (Ma, Pui-Wai); Woo, CH (Woo, C. H.), PHYSICAL REVIEW E, 79 (4): Art. No. 046703 Part 2 APR 2009. (DOI: 10.1103/PhysRevE.79.046703) (abstract)
Anomalous heat conduction in polyethylene chains: Theory and molecular dynamics simulations, Henry, A (Henry, Asegun); Chen, G (Chen, Gang), PHYSICAL REVIEW B, 79 (14): Art. No. 144305 APR 2009. (DOI: 10.1103/PhysRevB.79.144305) (abstract)
Strong asymmetric effect of lattice mismatch on epilayer structure in thin-film deposition, Hsiao, PY (Hsiao, Pai-Yi); Tsai, ZH (Tsai, Zhuo-Han); Huang, JH (Huang, Jia-Hong); Yu, GP (Yu, Ge-Ping), PHYSICAL REVIEW B, 79 (15): Art. No. 155414 APR 2009. (DOI: 10.1103/PhysRevB.79.155414) (abstract)
Explicit Treatment of Hydrogen Atoms in Thermal Simulations of Polyethylene, Henry, A (Henry, Asegun); Chen, G (Chen, Gang), NANOSCALE AND MICROSCALE THERMOPHYSICAL ENGINEERING, 13 (2): 99-108 2009. (DOI: 10.1080/15567260902834707) (abstract)
Stress-induced martensitic phase transformation in Cu-Zr nanowires, Sutrakar, VK (Sutrakar, Vijay Kumar); Mahapatra, DR (Mahapatra, D. Roy), MATERIALS LETTERS, 63 (15): 1289-1292 JUN 15 2009. (DOI: 10.1016/j.matlet.2009.02.064) (abstract)
Sample boundary effect in nanoindentation of nano and microscale surface structures, Lian, J (Lian, Jie); Wang, JL (Wang, Junlan); Kim, YY (Kim, Yu-Young); Greer, J (Greer, Julia), JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 57 (5): 812-827 MAY 2009. (DOI: 10.1016/j.jmps.2009.01.008) (abstract)
Hydroelectric Voltage Generation Based on Water-Filled Single-Walled Carbon Nanotubes, Yuan, QZ (Yuan, Quanzi); Zhao, YP (Zhao, Ya-Pu), JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 131 (18): 6374-+ MAY 13 2009. (DOI: 10.1021/ja8093372) (abstract)
Nanofluidic Transport in Branching Nanochannels: A Molecular Sieve Based on Y-Junction Nanotubes, Liu, L (Liu, Ling); Chen, X (Chen, Xi), JOURNAL OF PHYSICAL CHEMISTRY B, 113 (18): 6468-6472 MAY 7 2009. (DOI: 10.1021/jp900721h) (abstract)
Effect of Monomeric Sequence on Mechanical Properties of P(VP-co-HEMA) Hydrogels at Low Hydration, Lee, SG (Lee, Seung Geol); Brunello, GF (Brunello, Giuseppe F.); Jang, SS (Jang, Seung Soon); Lee, JH (Lee, J. Hannah); Bucknall, DG (Bucknall, David G.), JOURNAL OF PHYSICAL CHEMISTRY B, 113 (19): 6604-6612 MAY 14 2009. (DOI: 10.1021/jp8058867) (abstract)
Effects of quenching rate on amorphous structures of Cu46Zr54 metallic glass, Wang, JT (Wang, Jiangting); Hodgson, PD (Hodgson, Peter Damian); Zhang, JD (Zhang, Jingde); Yan, WY (Yan, Wenyi); Yang, CH (Yang, Chunhui), JOURNAL OF MATERIALS PROCESSING TECHNOLOGY, 209 (9): 4601-4606 MAY 1 2009. (DOI: 10.1016/j.jmatprotec.2008.10.048) (abstract)
Interfacial Structure and Dynamics of Siloxane Systems: PDMS-Vapor and PDMS-Water, Ismail, AE (Ismail, Ahmed E.); Grest, GS (Grest, Gary S.); Heine, DR (Heine, David R.); Stevens, MJ (Stevens, Mark J.); Tsige, M (Tsige, Mesfin), MACROMOLECULES, 42 (8): 3186-3194 APR 28 2009. (DOI: 10.1021/ma802805y) (abstract)
Molecular Dynamics Simulations of Water Confined between Matched Pairs of Hydrophobic and Hydrophilic Self-Assembled Monolayers, Lorenz, CD (Lorenz, Christian D.); Lane, JMD (Lane, J. Matthew D.); Chandross, M (Chandross, Michael); Stevens, MJ (Stevens, Mark J.); Grest, GS (Grest, Gary S.), LANGMUIR, 25 (8): 4535-4542 APR 21 2009. (DOI: 10.1021/la803940b) (abstract)
Adsorption of Nonuniformly Charged Fullerene-like Nanoparticles on Planar Polyelectrolyte Brushes in Aqueous Solutions, Hu, YY (Hu, Yiyu); Cao, DP (Cao, Dapeng), LANGMUIR, 25 (9): 4965-4972 MAY 5 2009. (DOI: 10.1021/la804302q) (abstract)
Nanoscale Wetting on Groove-Patterned Surfaces, Yong, X (Yong, Xin); Zhang, LT (Zhang, Lucy T.), LANGMUIR, 25 (9): 5045-5053 MAY 5 2009. (DOI: 10.1021/la804025h) (abstract)
Molecular simulation methods for soft matter, Allen, MP (Allen, Michael P.), MODELING AND SIMULATION OF NEW MATERIALS, 1091: 1-43 2009. (abstract)
Implementation of a Morse potential to model hydroxyl behavior in phyllosilicates, Greathouse, JA (Greathouse, Jeffery A.); Durkin, JS (Durkin, Justin S.); Larentzos, JP (Larentzos, James P.); Cygan, RT (Cygan, Randall T.), JOURNAL OF CHEMICAL PHYSICS, 130 (13): Art. No. 134713 APR 7 2009. (DOI: 10.1063/1.3103886) (abstract)
Nanoscale Materials Modelling Using Neural Networks, Asproulis, N (Asproulis, Nikolaos); Drikakis, D (Drikakis, Dimitris), JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 6 (3): 514-518 MAR 2009. (DOI: 10.1166/jctn.2009.1062) (abstract)
Mechanism for the Pseudoelastic Behavior of FCC Shape Memory Nanowires, Guo, X (Guo, X.); Liang, W (Liang, W.); Zhou, M (Zhou, M.), EXPERIMENTAL MECHANICS, 49 (2): 183-190 Sp. Iss. SI APR 2009. (DOI: 10.1007/s11340-008-9173-x) (abstract)
Thermal Conductivity of Polyethylene Chains Using Molecular Dynamics Simulations, Henry, A (Henry, Asegun); Chen, G (Chen, Gang), PROCEEDINGS OF THE 3RD ENERGY NANOTECHNOLOGY INTERNATIONAL CONFERENCE: 75-78 2009. (abstract)
Strain controlled thermomutability of single-walled carbon nanotubes, Xu, ZP (Xu, Zhiping); Buehler, MJ (Buehler, Markus J.), NANOTECHNOLOGY, 20 (18): Art. No. 185701 MAY 6 2009. (DOI: 10.1088/0957-4484/20/18/185701) (abstract)
Molecular models and simulations of layered materials, Cygan, RT (Cygan, Randall T.); Greathouse, JA (Greathouse, Jeffery A.); Heinz, H (Heinz, Hendrik); Kalinichev, AG (Kalinichev, Andrey G.), JOURNAL OF MATERIALS CHEMISTRY, 19 (17): 2470-2481 2009. (DOI: 10.1039/b819076c) (abstract)
Recent advances in large-scale atomistic and coarse-grained molecular dynamics simulation of clay minerals, Suter, JL (Suter, James L.); Anderson, RL (Anderson, Richard L.); Greenwell, HC (Greenwell, H. Christopher); Coveney, PV (Coveney, Peter V.), JOURNAL OF MATERIALS CHEMISTRY, 19 (17): 2482-2493 2009. (DOI: 10.1039/b820445d) (abstract)
INTERFACIAL THERMAL RESISTANCE IN NANOSCALE HEAT TRANSFER, Balasubramanian, G (Balasubramanian, Ganesh); Banerjee, S (Banerjee, Soumik); Puri, IK (Puri, Ishwar K.), IMECE 2008: HEAT TRANSFER, FLUID FLOWS, AND THERMAL SYSTEMS, VOL 10, PTS A-C: 969-973 2009. (abstract)
Theoretical Processing in Understanding the Structures and Properties of Layered Double Hydroxides, Ni, ZM (Ni Zhe-Ming); Xu, Q (Xu Qian); Pan, GX (Pan Guo-Xiang); Mao, JH (Mao Jiang-Hong), ACTA PHYSICO-CHIMICA SINICA, 25 (4): 792-805 APR 2009. (abstract)
Martensitic transformation of Cu on Ag(001) and Cu on Au(001) studied with classical molecular dynamics, Pereira, ZS (Pereira, Z. S.); da Silva, EZ (da Silva, E. Z.), PHYSICAL REVIEW B, 79 (11): Art. No. 115404 MAR 2009. (DOI: 10.1103/PhysRevB.79.115404) (abstract)
Enabling Ultrahigh Plastic Flow and Work Hardening in Twinned Gold Nanowires, Deng, C (Deng, Chuang); Sansoz, F (Sansoz, Frederic), NANO LETTERS, 9 (4): 1517-1522 APR 2009. (DOI: 10.1021/nl803553b) (abstract)
Time-Temperature and Time-Concentration Superposition of Nanofilled Elastomers: A Molecular Dynamics Study, Liu, J (Liu, Jun); Cao, DP (Cao, Dapeng); Zhang, LQ (Zhang, Liqun); Wang, WC (Wang, Wenchuan), MACROMOLECULES, 42 (7): 2831-2842 APR 14 2009. (DOI: 10.1021/ma802744e) (abstract)
Aqueous Solution of bmimPF6: Ion and Solvent Effects on Structure and Dynamics, Raju, SG (Raju, S. G.); Balasubramanian, S (Balasubramanian, S.), JOURNAL OF PHYSICAL CHEMISTRY B, 113 (14): 4799-4806 APR 9 2009. (DOI: 10.1021/jp8111777) (abstract)
Graphitization as a precursor to wear of diamond in machining pure iron: A molecular dynamics investigation, Narulkar, R (Narulkar, R.); Bukkapatnam, S (Bukkapatnam, S.); Raff, LM (Raff, L. M.); Komanduri, R (Komanduri, R.), COMPUTATIONAL MATERIALS SCIENCE, 45 (2): 358-366 APR 2009. (DOI: 10.1016/j.commatsci.2008.10.007) (abstract)
Slip velocity and velocity inversion in a cylindrical Couette flow, Kim, S (Kim, Sangrak), PHYSICAL REVIEW E, 79 (3): Art. No. 036312 Part 2 MAR 2009. (DOI: 10.1103/PhysRevE.79.036312) (abstract)
Ab initio molecular dynamics simulations of properties of a-Al2O3/vacuum and a-ZrO2/vacuum vs a-Al2O3/Ge(100)(2x1) and a-ZrO2/Ge(100)(2x1) interfaces, Chagarov, EA (Chagarov, Evgueni A.); Kummel, AC (Kummel, Andrew C.), JOURNAL OF CHEMICAL PHYSICS, 130 (12): Art. No. 124717 MAR 28 2009. (DOI: 10.1063/1.3078035) (abstract)
Nanoscale Brushes: How to Build a Smart Surface Coating, Merlitz, H (Merlitz, Holger); He, GL (He, Gui-Li); Wu, CX (Wu, Chen-Xu); Sommer, JU (Sommer, Jens-Uwe), PHYSICAL REVIEW LETTERS, 102 (11): Art. No. 115702 MAR 20 2009. (DOI: 10.1103/PhysRevLett.102.115702) (abstract)
Water Modeled As an Intermediate Element between Carbon and Silicon, Molinero, V (Molinero, Valeria); Moore, EB (Moore, Emily B.), JOURNAL OF PHYSICAL CHEMISTRY B, 113 (13): 4008-4016 APR 2 2009. (DOI: 10.1021/jp805227c) (abstract)
Toward a Simple Molecular Understanding of Sum Frequency Generation at Air-Water Interfaces, Noah-Vanhoucke, J (Noah-Vanhoucke, Joyce); Smith, JD (Smith, Jared D.); Geissler, PL (Geissler, Phillip L.), JOURNAL OF PHYSICAL CHEMISTRY B, 113 (13): 4065-4074 APR 2 2009. (DOI: 10.1021/jp805928h) (abstract)
Raman Spectroscopic Study on the Solvation of p-Aminobenzonitrile in Supercritical Water and Methanol, Osawa, K (Osawa, K.); Hamamoto, T (Hamamoto, T.); Fujisawa, T (Fujisawa, T.); Terazima, M (Terazima, M.); Sato, H (Sato, H.); Kimura, Y (Kimura, Y.), JOURNAL OF PHYSICAL CHEMISTRY A, 113 (13): 3143-3154 APR 2 2009. (DOI: 10.1021/jp8111606) (abstract)
Molecular dynamics study of scratching velocity dependency in AFM-based nanometric scratching process, Zhang, JJ (Zhang, Junjie); Sun, T (Sun, Tao); Yan, YD (Yan, Yongda); Liang, YC (Liang, Yingchun), MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 505 (1-2): 65-69 APR 15 2009. (DOI: 10.1016/j.msea.2008.10.049) (abstract)
Modeling the separation of macromolecules: A review of current computer simulation methods, Slater, GW (Slater, Gary W.); Holm, C (Holm, Christian); Chubynsky, MV (Chubynsky, Mykyta V.); de Haan, HW (de Haan, Hendrick W.); Dube, A (Dube, Antoine); Grass, K (Grass, Kai); Hickey, OA (Hickey, Owen A.); Kingsburry, C (Kingsburry, Christine); Sean, D (Sean, David); Shendruk, TN (Shendruk, Tyler N.); Nhan, LX (Nhan, Lixin), ELECTROPHORESIS, 30 (5): 792-818 Sp. Iss. SI MAR 2009. (DOI: 10.1002/elps.200800673) (abstract)
Effect of material properties on liquid metal embrittlement in the Al-Ga system, Nam, HS (Nam, Ho-Seok); Srolovitz, DJ (Srolovitz, David J.), ACTA MATERIALIA, 57 (5): 1546-1553 MAR 2009. (DOI: 10.1016/j.actamat.2008.11.041) (abstract)
Molecular dynamics simulation of mixed matrix nanocomposites containing polyimide and polyhedral oligomeric silsesquioxane (POSS), Yani, Y (Yani, Yin); Lamm, MH (Lamm, Monica H.), POLYMER, 50 (5): 1324-1332 FEB 23 2009. (DOI: 10.1016/j.polymer.2008.12.045) (abstract)
Multiscale modeling of emergent materials: biological and soft matter, Murtola, T (Murtola, Teemu); Bunker, A (Bunker, Alex); Vattulainen, I (Vattulainen, Ilpo); Deserno, M (Deserno, Markus); Karttunen, M (Karttunen, Mikko), PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 11 (12): 1869-1892 2009. (DOI: 10.1039/b818051b) (abstract)
Free Energy Barrier for Molecular Motions in Bistable 2Rotaxane Molecular Electronic Devices, Kim, H (Kim, Hyungjun); Goddard, WA (Goddard, William A., III); Jang, SS (Jang, Seung Soon); Dichtel, WR (Dichtel, William R.); Heath, JR (Heath, James R.); Stoddart, JF (Stoddart, J. Fraser), JOURNAL OF PHYSICAL CHEMISTRY A, 113 (10): 2136-2143 MAR 12 2009. (DOI: 10.1021/jp809213m) (abstract)
Numerical study of segregation using multiscale models, Sun, J (Sun, Jin); Xiao, H (Xiao, Heng); Gao, DH (Gao, Donghong), INTERNATIONAL JOURNAL OF COMPUTATIONAL FLUID DYNAMICS, 23 (2): 81-92 2009. (DOI: 10.1080/10618560902736491) (abstract)
Alternative ways of coupling particle behaviour with fluid dynamics in mineral processing, Gao, DH (Gao, Donghong); Herbst, J (Herbst, John A.), INTERNATIONAL JOURNAL OF COMPUTATIONAL FLUID DYNAMICS, 23 (2): 109-118 2009. (DOI: 10.1080/10618560902754932) (abstract)
Atomistic simulations of crystal-melt interfaces in a model binary alloy: Interfacial free energies, adsorption coefficients, and excess entropy, Becker, CA (Becker, C. A.); Olmsted, DL (Olmsted, D. L.); Asta, M (Asta, M.); Hoyt, JJ (Hoyt, J. J.); Foiles, SM (Foiles, S. M.), PHYSICAL REVIEW B, 79 (5): Art. No. 054109 FEB 2009. (DOI: 10.1103/PhysRevB.79.054109) (abstract)
Molecular dynamics study of size, temperature and strain rate effects on mechanical properties of gold nanofilms, Gan, Y (Gan, Yong); Chen, JK (Chen, J. K.), APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 95 (2): 357-362 MAY 2009. (DOI: 10.1007/s00339-008-4970-8) (abstract)
Shear thinning of nanoparticle suspensions, in't Veld, PJ (in't Veld, Pieter J.); Petersen, MK (Petersen, Matt K.); Grest, GS (Grest, Gary S.), PHYSICAL REVIEW E, 79 (2): Art. No. 021401 Part 1 FEB 2009. (DOI: 10.1103/PhysRevE.79.021401) (abstract)
Effect of Tail Architecture on Self-Assembly of Amphiphiles for Polymeric Micelles, Cheng, LS (Cheng, Lisheng); Cao, DP (Cao, Dapeng), LANGMUIR, 25 (5): 2749-2756 MAR 3 2009. (DOI: 10.1021/la803839t) (abstract)
Strain distributions and electronic property modifications in Si/Ge axial nanowire heterostructures, Swadener, JG (Swadener, J. G.); Picraux, ST (Picraux, S. T.), JOURNAL OF APPLIED PHYSICS, 105 (4): Art. No. 044310 FEB 15 2009. (DOI: 10.1063/1.3077293) (abstract)
Interatomic potential for copper-antimony in dilute solid-solution alloys and application to single crystal dislocation nucleation, Rajgarhia, RK (Rajgarhia, Rahul K.); Spearot, DE (Spearot, Douglas E.); Saxena, A (Saxena, Ashok), COMPUTATIONAL MATERIALS SCIENCE, 44 (4): 1258-1264 FEB 2009. (DOI: 10.1016/j.commatsci.2008.08.021) (abstract)
Strengthening and toughening by interface-mediated slip transfer reaction in nanotwinned copper, Zheng, YG (Zheng, Y. G.); Lu, J (Lu, J.); Zhang, HW (Zhang, H. W.); Chen, Z (Chen, Z.), SCRIPTA MATERIALIA, 60 (7): 508-511 APR 2009. (DOI: 10.1016/j.scriptamat.2008.11.039) (abstract)
Are nanotwinned structures in fcc metals optimal for strength, ductility and grain stability?, Kulkarni, Y (Kulkarni, Yashashree); Asaro, RJ (Asaro, Robert J.); Farkas, D (Farkas, Diana), SCRIPTA MATERIALIA, 60 (7): 532-535 APR 2009. (DOI: 10.1016/j.scriptamat.2008.12.007) (abstract)
Cole-Davidson dynamics of simple chain models, Dotson, TC (Dotson, Taylor C.); Budzien, J (Budzien, Joanne); Mccoy, JD (McCoy, John D.); Adolf, DB (Adolf, Douglas B.), JOURNAL OF CHEMICAL PHYSICS, 130 (2): Art. No. 024903 JAN 14 2009. (DOI: 10.1063/1.3050105) (abstract)
The role of dislocations in the growth of nanosized voids in ductile failure of metals, Meyers, MA (Meyers, Marc A.); Traiviratana, S (Traiviratana, Sirirat); Lubarda, VA (Lubarda, V. A.); Benson, DJ (Benson, David J.); Bringa, EM (Bringa, Eduardo M.), JOM, 61 (2): 35-41 FEB 2009. (DOI: 10.1007/s11837-009-0025-7) (abstract)
Molecular-dynamics simulation of iron premelting at high pressures, Starikov, SV (Starikov, S. V.); Stegailov, VV (Stegailov, V. V.), DOKLADY PHYSICS, 54 (1): 1-5 JAN 2009. (DOI: 10.1134/S1028335809010017) (abstract)
Roles of grain boundary and dislocations at different deformation stages of nanocrystalline copper under tension, Zheng, YG (Zheng, Y. G.); Zhang, HW (Zhang, H. W.); Chen, Z (Chen, Z.); Lu, C (Lu, C.); Mai, YW (Mai, Y. -W.), PHYSICS LETTERS A, 373 (5): 570-574 JAN 26 2009. (DOI: 10.1016/j.physleta.2008.12.019) (abstract)
An idealized polyhedral model and geometric structure for silicon nanotubes, Lee, RKF (Lee, Richard K. F.); Cox, BJ (Cox, Barry J.); Hill, JM (Hill, James M.), JOURNAL OF PHYSICS-CONDENSED MATTER, 21 (7): Art. No. 075301 FEB 18 2009. (DOI: 10.1088/0953-8984/21/7/075301) (abstract)
Liquid crystal nanodroplets in solution, Brown, WM (Brown, W. Michael); Petersen, MK (Petersen, Matt K.); Plimpton, SJ (Plimpton, Steven J.); Grest, GS (Grest, Gary S.), JOURNAL OF CHEMICAL PHYSICS, 130 (4): Art. No. 044901 JAN 28 2009. (DOI: 10.1063/1.3058435) (abstract)
Molecular Dynamics Simulations of Solvation and Kink Site Formation at the 001 Barite-Water Interface, Stack, AG (Stack, Andrew G.), JOURNAL OF PHYSICAL CHEMISTRY C, 113 (6): 2104-2110 FEB 12 2009. (DOI: 10.1021/jp8062993) (abstract)
Sodium Diffusion through Aluminum-Doped Zeolite BEA System: Effect of Water Solvation, Kim, H (Kim, Hyungjun); Deng, WQ (Deng, Wei-Qiao); Goddard, WA (Goddard, William A., III); Jang, SS (Jang, Seung Soon); Davis, ME (Davis, Mark E.); Yan, Y (Yan, Yushan), JOURNAL OF PHYSICAL CHEMISTRY C, 113 (3): 819-826 JAN 22 2009. (DOI: 10.1021/jp804873s) (abstract)
Asymmetrical reorientation of bimetallic core-shell nanowires, Ma, F (Ma, F.); Ma, SL (Ma, S. L.); Xu, KW (Xu, K. W.); Chu, PK (Chu, Paul K.), NANOTECHNOLOGY, 20 (4): Art. No. 045601 JAN 28 2009. (DOI: 10.1088/0957-4484/20/4/045601) (abstract)
Coupled effect of size, strain rate, and temperature on the shape memory of a pentagonal Cu nanowire, Sutrakar, VK (Sutrakar, Vijay Kumar); Mahapatra, DR (Mahapatra, D. Roy), NANOTECHNOLOGY, 20 (4): Art. No. 045701 JAN 28 2009. (DOI: 10.1088/0957-4484/20/4/045701) (abstract)
Reversibly Switchable Polymer Brushes with Hydrophobic/Hydrophilic Behavior: A Langevin Dynamics Study, Merlitz, H (Merlitz, Holger); He, GL (He, Gui-Li); Sommer, JU (Sommer, Jens-Uwe); Wu, CX (Wu, Chen-Xu), MACROMOLECULES, 42 (1): 445-451 JAN 13 2009. (DOI: 10.1021/ma8019877) (abstract)
Electronic Structure of Disordered Conjugated Polymers: Polythiophenes, Vukmirovic, N (Vukmirovic, Nenad); Wang, LW (Wang, Lin-Wang), JOURNAL OF PHYSICAL CHEMISTRY B, 113 (2): 409-415 JAN 15 2009. (DOI: 10.1021/jp808360y) (abstract)
Structure, Dimensions, and Entanglement Statistics of Long Linear Polyethylene Chains, Foteinopoulou, K (Foteinopoulou, Katerina); Karayiannis, NC (Karayiannis, Nikos Ch.); Laso, M (Laso, Manuel); Kroger, M (Kroeger, Martin), JOURNAL OF PHYSICAL CHEMISTRY B, 113 (2): 442-455 JAN 15 2009. (DOI: 10.1021/jp808287s) (abstract)
Molecular dynamics insight into the cointercalation of hexadecyltrimethyl-ammonium and acetate ions into smectites, Liu, X (Liu, Xiandong); Lu, XC (Lu, Xiancai); Wang, RC (Wang, Rucheng); Zhou, HQ (Zhou, Huiqun); Xu, SJ (Xu, Shijin), AMERICAN MINERALOGIST, 94 (1): 143-150 JAN 2009. (DOI: 10.2138/am.2009.2887) (abstract)
Interconnection networks for parallel molecular dynamics simulation based on hamiltonian cubic symmetric topology, Kutnar, K (Kutnar, Klavdija); Borstnik, U (Borstnik, Urban); Marusic, D (Marusic, Dragan); Janezic, D (Janezic, Dusanka), JOURNAL OF MATHEMATICAL CHEMISTRY, 45 (2): 372-385 FEB 2009. (DOI: 10.1007/s10910-008-9412-5) (abstract)
Modeling of graphene-polymer interfacial mechanical behavior using molecular dynamics, Awasthi, AP (Awasthi, Amnaya P.); Lagoudas, DC (Lagoudas, Dimitris C.); Hammerand, DC (Hammerand, Daniel C.), MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 17 (1): Art. No. 015002 JAN 2009. (DOI: 10.1088/0965-0393/17/1/015002) (abstract)
Asymmetric Interactions in Symmetric Multi-core Systems: Analysis, Enhancements and Evaluation, Scogland, T (Scogland, T.); Balaji, P (Balaji, P.); Feng, W (Feng, W.); Narayanaswamy, G (Narayanaswamy, G.), INTERNATIONAL CONFERENCE FOR HIGH PERFORMANCE COMPUTING, NETWORKING, STORAGE AND ANALYSIS: 716-727 2008. (abstract)
Aspects of a Parallel Molecular Dynamics Software for Nano-Fluidics, Bernreuther, M (Bernreuther, Martin); Buchholz, M (Buchholz, Martin); Bungartz, HJ (Bungartz, Hans-Joachim), PARALLEL COMPUTING: ARCHITECTURES, ALGORITHMS AND APPLICATIONS, 15: 53-60 2008. (abstract)
Generation of Realistic Amorphous Al2O3 And ZrO2 Samples By Hybrid Classical and First-Principle Molecular Dynamics Simulations, Chagarov, EA (Chagarov, Evgueni A.); Kummel, AC (Kummel, Andrew C.), SIGE, GE, AND RELATED COMPOUNDS 3: MATERIALS, PROCESSING, AND DEVICES, 16 (10): 773-785 2008. (abstract)
Molecular Dynamics Study on Thermodynamical Properties of Bulk Silicon Under Strain, Zhao, H (Zhao, H.); Aluru, NR (Aluru, N. R.), NSTI NANOTECH 2008, VOL 3, TECHNICAL PROCEEDINGS - MICROSYSTEMS, PHOTONICS, SENSORS, FLUIDICS, MODELING, AND SIMULATION : 651-654 2008. (abstract)
Molecular Dynamics Study of Ballistic Rearrangement of Surface Atoms during High Energy Ion Bombardment on Pd (001) Surface, Kim, SP (Kim, Sang-Pil); Lee, KR (Lee, Kwang-Ryeol), NSTI NANOTECH 2008, VOL 1, TECHNICAL PROCEEDINGS - MATERIALS, FABRICATION, PARTICLES, AND CHARACTERIZATION : 495-498 2008. (abstract)
Reassessing Polymer Lifetime Prediction Methods with Improved Characterization and Diagnostics, Maxwell, R (Maxwell, Robert); Chinn, S (Chinn, Sarah); Gee, R (Gee, Rid); Balazs, B (Balazs, Bryan); Lacevic, N (Lacevic, Naida); Herberg, J (Herberg, Julie); Gjersing, E (Gjersing, Erica); Patel, M (Patel, Mogon); Wheeler, H (Wheeler, Hilary); Wilson, M (Wilson, Mark), POLYMER DURABILITY AND RADIATION EFFECTS, 978: 2-15 2008. (abstract)
RECENT ADVANCES IN THE FIELD OF INTEGRAL EQUATION THEORIES: BRIDGE FUNCTIONS AND APPLICATIONS TO CLASSICAL FLUIDS, Bomont, JM (Bomont, Jean-Marc), ADVANCES IN CHEMICAL PHYSICS, VOL 139, 139: 1-83 2008. (abstract)
Can Software Reliability Outperform Hardware Reliability on High Performance Interconnects? A Case Study with MPI over InfiniBand, Koop, MJ (Koop, Matthew J.); Kumar, R (Kumar, Rahul); Panda, DK (Panda, Dhabaleswar K.), ICS'08: PROCEEDINGS OF THE 2008 ACM INTERNATIONAL CONFERENCE ON SUPERCOMPUTING: 145-154 2008. (abstract)
Critical Carbon Nanotube Length in Fibers, Cornwell, CF (Cornwell, C. F.); Majure, D (Majure, D.); Haskins, R (Haskins, R.); Lee, NJ (Lee, N. J.); Ebeling, R (Ebeling, R.); Maier, R (Maier, R.); Marsh, C (Marsh, C.); Bednar, A (Bednar, A.); Kirgan, R (Kirgan, R.); Welch, CR (Welch, C. R.), PROCEEDINGS OF THE HPCMP USERS GROUP CONFERENCE 2008: 180-186 2008. (abstract)
Large-Scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) Simulations of the Effects of Chirality and Diameter on the Pullout Force in a Carbon Nanotube Bundle, Majure, DL (Majure, D. L.); Haskins, RW (Haskins, R. W.); Lee, NJ (Lee, N. J.); Ebeling, RM (Ebeling, R. M.); Maier, RS (Maier, R. S.); Marsh, CP (Marsh, C. P.); Bednar, AJ (Bednar, A. J.); Kirgan, RA (Kirgan, R. A.); Welch, CR (Welch, C. R.); Cornwell, CF (Cornwell, Charles F.), PROCEEDINGS OF THE HPCMP USERS GROUP CONFERENCE 2008: 201-207 2008. (abstract)
Structure and Dynamics of Squalane Films on Solid Surfaces, Tsige, M (Tsige, Mesfin); Patnaik, SS (Patnaik, Soumya S.), PROCEEDINGS OF THE HPCMP USERS GROUP CONFERENCE 2008: 252-255 2008. (abstract)
High-Throughput Pairwise Point Interactions in Anton, a Specialized Machine for Molecular Dynamics Simulation, Larson, RH (Larson, Richard H.); Salmon, JK (Salmon, John K.); Dror, RO (Dror, Ron O.); Deneroff, MM (Deneroff, Martin M.); Young, C (Young, Cliff); Grossman, JP (Grossman, J. P.); Shan, YB (Shan, Yibing); Klepeis, JL (Klepeis, John L.); Shaw, DE (Shaw, David E.), 2008 IEEE 14TH INTERNATIONAL SYMPOSIUM ON HIGH PEFORMANCE COMPUTER ARCHITECTURE: 303-314 2008. (abstract)
Nanoparticle formation by crosslinking a macromolecule, Liu, JW (Liu, J. W.); Mackay, ME (Mackay, M. E.); Duxbury, PM (Duxbury, P. M.), EPL, 84 (4): Art. No. 46001 NOV 2008. (DOI: 10.1209/0295-5075/84/46001) (abstract)
Limits of hardness at the nanoscale: Molecular dynamics simulations, Vo, NQ (Vo, Nhon Q.); Averback, RS (Averback, Robert S.); Bellon, P (Bellon, Pascal); Caro, A (Caro, Alfredo), PHYSICAL REVIEW B, 78 (24): Art. No. 241402 DEC 2008. (DOI: 10.1103/PhysRevB.78.241402) (abstract)
Amorphous Inclusions in Irradiated Silicon and Their Effects on Material and Device Properties, Palko, JW (Palko, J. W.); Srour, JR (Srour, J. R.), IEEE TRANSACTIONS ON NUCLEAR SCIENCE, 55 (6): 2992-2999 Part 1 DEC 2008. (DOI: 10.1109/TNS.2008.2006751) (abstract)
A Molecular Dynamics Study of the Influence of Atomic Scale Interfaces on the Coefficient of Thermal Expansion of Composite Materials, Khare, G (Khare, G.); Chandra, N (Chandra, N.), THERMAL CONDUCTIVITY 29: THERMAL EXPANSION 17: 582-592 2008. (abstract)
A NEMD STUDY OF THE THERMAL CONDUCTIVITY AND SURFACE ROUGHNESS OF SILICON THIN FILMS, Chang, TM (Chang, Tai-Ming); Weng, CC (Weng, Chien-Chou); Huang, MJ (Huang, Mei-Jiau), MICRONANO2008-2ND INTERNATIONAL CONFERENCE ON INTEGRATION AND COMMERCIALIZATION OF MICRO AND NANOSYSTEMS, PROCEEDINGS: 459-465 2008. (abstract)
Experimental Evaluation of Molecular Dynamics Simulations on Multi-core Systems, Alam, SR (Alam, Sadaf R.); Agarwal, PK (Agarwal, Pratul K.); Hampton, SS (Hampton, Scott S.); Ong, H (Ong, Hong), HIGH PERFORMANCE COMPUTING - HIPC 2008, PROCEEDINGS, 5374: 131-141 2008. (abstract)
Atomic-Level Investigation for Surface Characteristics in a Co-Cu Multilayer System: Molecular Dynamics Simulation, Kim, BH (Kim, Byung-Hyun); Chung, YC (Chung, Yong-Chae), IEEE TRANSACTIONS ON MAGNETICS, 44 (11): 2903-2906 Part 1 NOV 2008. (DOI: 10.1109/TMAG.2008.2001520) (abstract)
Coarse-Grained Simulations of Rapid Assembly Kinetics for Polystyrene-b-poly(ethylene oxide) Copolymers in Aqueous Solutions, Chen, T (Chen, Ting); Hynninen, AP (Hynninen, Antti-Pekka); Prud'homme, RK (Prud'homme, Robert K.); Kevrekidis, IG (Kevrekidis, Ioannis G.); Panagiotopoulos, AZ (Panagiotopoulos, Athanassios Z.), JOURNAL OF PHYSICAL CHEMISTRY B, 112 (51): 16357-16366 DEC 25 2008. (DOI: 10.1021/jp805826a) (abstract)
Polyelectrolyte-Macroion Complexation in 1:1 and 3:1 Salt Contents: A Brownian Dynamics Study, Yang, J (Yang, Juan); Ni, R (Ni, Ran); Cao, DP (Cao, Dapeng); Wang, WC (Wang, Wenchuan), JOURNAL OF PHYSICAL CHEMISTRY B, 112 (51): 16505-16516 DEC 25 2008. (DOI: 10.1021/jp807596v) (abstract)
MD-TRACKS: A Productive Solution for the Advanced Analysis of Molecular Dynamics and Monte Carlo simulations, Verstraelen, T (Verstraelen, Toon); Van Houteghem, M (Van Houteghem, Marc); Van Speybroeck, V (Van Speybroeck, Veronique); Waroquier, M (Waroquier, Michel), JOURNAL OF CHEMICAL INFORMATION AND MODELING, 48 (12): 2414-2424 DEC 2008. (DOI: 10.1021/ci800233y) (abstract)
Nanobending of nanowires: A molecular dynamics study, Yan, YD (Yan, Y. D.); Zhang, JJ (Zhang, J. J.); Sun, T (Sun, T.); Fei, WD (Fei, W. D.); Liang, YC (Liang, Y. C.); Dong, S (Dong, S.), APPLIED PHYSICS LETTERS, 93 (24): Art. No. 241901 DEC 15 2008. (DOI: 10.1063/1.3046790) (abstract)
Coarse-grained molecular modeling of non-ionic surfactant self-assembly, Shinoda, W (Shinoda, Wataru); DeVane, R (DeVane, Russell); Klein, ML (Klein, Michael L.), SOFT MATTER, 4 (12): 2454-2462 2008. (DOI: 10.1039/b808701f) (abstract)
Edge-Stress-Induced Warping of Graphene Sheets and Nanoribbons, Shenoy, VB (Shenoy, V. B.); Reddy, CD (Reddy, C. D.); Ramasubramaniam, A (Ramasubramaniam, A.); Zhang, YW (Zhang, Y. W.), PHYSICAL REVIEW LETTERS, 101 (24): Art. No. 245501 DEC 12 2008. (DOI: 10.1103/PhysRevLett.101.245501) (abstract)
Structural and Dielectric Properties of Quartz-Water Interfaces, Wander, MCF (Wander, Matthew C. F.); Clark, AE (Clark, Aurora E.), JOURNAL OF PHYSICAL CHEMISTRY C, 112 (50): 19986-19994 DEC 18 2008. (DOI: 10.1021/jp803642c) (abstract)
Atomistic simulations of tension-compression asymmetry in dislocation nucleation for copper grain boundaries, Tschopp, MA (Tschopp, M. A.); Tucker, GJ (Tucker, G. J.); McDowell, DL (McDowell, D. L.), COMPUTATIONAL MATERIALS SCIENCE, 44 (2): 351-362 DEC 2008. (DOI: 10.1016/j.commatsci.2008.03.041) (abstract)
High Thermal Conductivity of Single Polyethylene Chains Using Molecular Dynamics Simulations, Henry, A (Henry, Asegun); Chen, G (Chen, Gang), PHYSICAL REVIEW LETTERS, 101 (23): Art. No. 235502 DEC 5 2008. (DOI: 10.1103/PhysRevLett.101.235502) (abstract)
Performance characteristics of biomolecular simulations on high-end systems with multi-core processors, Alam, SR (Alam, Sadaf R.); Agarwal, PK (Agarwal, Pratul K.); Vetter, JS (Vetter, Jeffrey S.), PARALLEL COMPUTING, 34 (11): 640-651 NOV 2008. (DOI: 10.1016/j.parco.2008.05.003) (abstract)
Packing of poly(tetrafluoroethylene) in the liquid state: Molecular dynamics simulation and theory, Tsige, M (Tsige, Mesfin); Curro, JG (Curro, John G.); Grest, GS (Grest, Gary S.), JOURNAL OF CHEMICAL PHYSICS, 129 (21): Art. No. 214901 DEC 7 2008. (DOI: 10.1063/1.3030610) (abstract)
Premelting of iron at high pressures under conditions of contact with amorphous argon, Starikov, SV (Starikov, S. V.); Stegailov, VV (Stegailov, V. V.), HIGH TEMPERATURE, 46 (6): 795-799 DEC 2008. (DOI: 10.1134/S0018151X08060096) (abstract)
High Resolution Approach to the Native State Ensemble Kinetics and Thermodynamics, Wu, S (Wu, Sangwook); Zhuravlev, PI (Zhuravlev, Pavel I.); Papoian, GA (Papoian, Garegin A.), BIOPHYSICAL JOURNAL, 95 (12): 5524-5532 DEC 15 2008. (DOI: 10.1529/biophysj.108.136697) (abstract)
Multiscale simulation of nanoindentation on Ni (100) thin film, Wang, CT (Wang, Chung-Ting); Jian, SR (Jian, Sheng-Rui); Jang, JSC (Jang, Jason Shian-Ching); Lai, YS (Lai, Yi-Shao); Yang, PF (Yang, Ping-Feng), APPLIED SURFACE SCIENCE, 255 (5): 3240-3250 Part 2 DEC 30 2008. (DOI: 10.1016/j.apsusc.2008.09.034) (abstract)
Molecular dynamics simulations of shock compression of nickel: From monocrystals to nanocrystals, Jarmakani, HN (Jarmakani, H. N.); Bringa, EM (Bringa, E. M.); Erhart, P (Erhart, P.); Remington, BA (Remington, B. A.); Wang, YM (Wang, Y. M.); Vo, NQ (Vo, N. Q.); Meyers, MA (Meyers, M. A.), ACTA MATERIALIA, 56 (19): 5584-5604 NOV 2008. (DOI: 10.1016/j.actamat.2008.07.052) (abstract)
Molecular Simulation of the Influence of Interface Faceting on the Shock Sensitivity of a Model Plastic Bonded Explosive, Shi, YF (Shi, Yunfeng); Brenner, DW (Brenner, Donald W.), JOURNAL OF PHYSICAL CHEMISTRY B, 112 (47): 14898-14904 NOV 27 2008. (DOI: 10.1021/jp805690w) (abstract)
REVIEW OF MATHEMATICAL MODELS FOR PEBBLE DYNAMICS, Hu, WP (Hu, Wenping); Yang, XT (Yang, Xingtuan); Jiang, SY (Jiang, Shengyao), ICONE16: PROCEEDING OF THE 16TH INTERNATIONAL CONFERENCE ON NUCLEAR ENGINEERING - 2008, VOL 2: 719-727 2008. (abstract)
Theoretical and computational hierarchical nanomechanics of protein materials: Deformation and fracture, Buehler, MJ (Buehler, Markus J.); Keten, S (Keten, Sinan); Ackbarow, T (Ackbarow, Theodor), PROGRESS IN MATERIALS SCIENCE, 53 (8): 1101-1241 NOV 2008. (DOI: 10.1016/j.pmatsci.2008.06.002) (abstract)
Probing Peptide Nanotube Self-Assembly at a Liquid-Liquid Interface with Coarse-Grained Molecular Dynamics, Khurana, E (Khurana, Ekta); DeVane, RH (DeVane, Russell H.); Kohlmeyer, A (Kohlmeyer, Axel); Klein, ML (Klein, Michael L.), NANO LETTERS, 8 (11): 3626-3630 NOV 2008. (DOI: 10.1021/nl801564m) (abstract)
Elasticity Size Effects in ZnO Nanowires-A Combined Experimental-Computational Approach, Agrawal, R (Agrawal, Ravi); Peng, B (Peng, Bei); Gdoutos, EE (Gdoutos, Eleftherios E.); Espinosa, HD (Espinosa, Horacio D.), NANO LETTERS, 8 (11): 3668-3674 NOV 2008. (DOI: 10.1021/nl801724b) (abstract)
Implementing peridynamics within a molecular dynamics code, Parks, ML (Parks, Michael L.); Lehoucq, RB (Lehoucq, Richard B.); Plimpton, SJ (Plimpton, Steven J.); Silling, SA (Silling, Stewart A.), COMPUTER PHYSICS COMMUNICATIONS, 179 (11): 777-783 DEC 1 2008. (DOI: 10.1016/j.cpc.2008.06.011) (abstract)
Computational Techniques at the Organic-Inorganic Interface in Biomineralization, Harding, JH (Harding, John H.); Duffy, DM (Duffy, Dorothy M.); Sushko, ML (Sushko, Maria L.); Rodger, PM (Rodger, P. Mark); Quigley, D (Quigley, David); Elliott, JA (Elliott, James A.), CHEMICAL REVIEWS, 108 (11): 4823-4854 NOV 2008. (DOI: 10.1021/cr078278y) (abstract)
Grain boundary motion assisted via radiation cascades in bcc Fe, Campana, C (Campana, Carlos); Boyle, KP (Boyle, K. P.); Miller, RE (Miller, Ronald E.), PHYSICAL REVIEW B, 78 (13): Art. No. 134114 OCT 2008. (DOI: 10.1103/PhysRevB.78.134114) (abstract)
Solid-liquid phase equilibria from free-energy perturbation calculations, Angioletti-Uberti, S (Angioletti-Uberti, Stefano); Asta, M (Asta, Mark); Finnis, MW (Finnis, Mike W.); Lee, PD (Lee, P. D.), PHYSICAL REVIEW B, 78 (13): Art. No. 134203 OCT 2008. (DOI: 10.1103/PhysRevB.78.134203) (abstract)
Computer simulations of biaxial nematics, Berardi, R (Berardi, Roberto); Muccioli, L (Muccioli, Luca); Orlandi, S (Orlandi, Silvia); Ricci, M (Ricci, Matteo); Zannoni, C (Zannoni, Claudio), JOURNAL OF PHYSICS-CONDENSED MATTER, 20 (46): Art. No. 463101 NOV 19 2008. (DOI: 10.1088/0953-8984/20/46/463101) (abstract)
Modelling of strain fields in quantum wires with continuum methods and molecular statics, Ramsey, JJ (Ramsey, J. J.); Pan, E (Pan, E.); Chung, PW (Chung, P. W.), JOURNAL OF PHYSICS-CONDENSED MATTER, 20 (48): Art. No. 485215 DEC 3 2008. (DOI: 10.1088/0953-8984/20/48/485215) (abstract)
A Molecular Dynamics Study of Alkaline Earth Metal-Chloride Complexation in Aqueous Solution, Larentzos, JP (Larentzos, James P.); Criscenti, LJ (Criscenti, Louise J.), JOURNAL OF PHYSICAL CHEMISTRY B, 112 (45): 14243-14250 NOV 13 2008. (DOI: 10.1021/jp802771w) (abstract)
Non-Equilibrium Molecular Dynamics Simulation of Nanojet Injection with Adaptive-Spatial Decomposition Parallel Algorithm, Shin, HH (Shin, Hyun-ho); Yoon, WS (Yoon, Woong-sup), JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 8 (7): 3661-3673 JUL 2008. (DOI: 10.1166/jnn.2008.012) (abstract)
Accurate Simulation of Surfaces and Interfaces of Face-Centered Cubic Metals Using 12-6 and 9-6 Lennard-Jones Potentials, Heinz, H (Heinz, Hendrik); Vaia, RA (Vaia, R. A.); Farmer, BL (Farmer, B. L.); Naik, RR (Naik, R. R.), JOURNAL OF PHYSICAL CHEMISTRY C, 112 (44): 17281-17290 NOV 6 2008. (DOI: 10.1021/jp801931d) (abstract)
Developing improved MD codes for understanding processive cellulases - art. no. 012049, Crowley, MF (Crowley, M. F.); Uberbacher, EC (Uberbacher, E. C.); Brooks, CL (Brooks, C. L., III); Walker, RC (Walker, R. C.); Nimlos, MR (Nimlos, M. R.); Himmel, ME (Himmel, M. E.), SCIDAC 2008: SCIENTIFIC DISCOVERY THROUGH ADVANCED COMPUTING, 125: 12049-12049 2008. (abstract)
Peridynamics for multiscale materials modeling - art. no. 012078, Askari, E (Askari, E.); Bobaru, F (Bobaru, F.); Lehoucq, RB (Lehoucq, R. B.); Parks, ML (Parks, M. L.); Silling, SA (Silling, S. A.); Weckner, O (Weckner, O.), SCIDAC 2008: SCIENTIFIC DISCOVERY THROUGH ADVANCED COMPUTING, 125: 12078-12078 2008. (abstract)
Accelerating molecular dynamics simulations using Graphics Processing Units with CUDA, Liu, WG (Liu, Weiguo); Schmidt, B (Schmidt, Bertil); Voss, G (Voss, Gerrit); Muller-Wittig, W (Mueller-Wittig, Wolfgang), COMPUTER PHYSICS COMMUNICATIONS, 179 (9): 634-641 NOV 1 2008. (DOI: 10.1016/j.cpc.2008.05.008) (abstract)
Size effects in indentation response of thin films at the nanoscale: A molecular dynamics study, Nair, AK (Nair, Arun K.); Parker, E (Parker, Edward); Gaudreau, P (Gaudreau, Peter); Farkas, D (Farkas, Diana); Kriz, RD (Kriz, Ronald D.), INTERNATIONAL JOURNAL OF PLASTICITY, 24 (11): 2016-2031 NOV 2008. (DOI: 10.1016/j.ijplas.2008.01.007) (abstract)
Sample shape and temperature strongly influence the yield strength of metallic nanopillars, Cao, A (Cao, Ajing); Ma, E (Ma, E.), ACTA MATERIALIA, 56 (17): 4816-4828 OCT 2008. (DOI: 10.1016/j.actamat.2008.05.044) (abstract)
Effects of pressure on structure and dynamics of model elastomers: A molecular dynamics study, Liu, J (Liu, Jun); Wu, SZ (Wu, Sizhu); Cao, DP (Cao, Dapeng); Zhang, LQ (Zhang, Liqun), JOURNAL OF CHEMICAL PHYSICS, 129 (15): Art. No. 154905 OCT 21 2008. (DOI: 10.1063/1.2996009) (abstract)
Asperity contacts at the nanoscale: Comparison of Ru and Au, Fortini, A (Fortini, Andrea); Mendelev, MI (Mendelev, Mikhail I.); Buldyrev, S (Buldyrev, Sergey); Srolovitz, D (Srolovitz, David), JOURNAL OF APPLIED PHYSICS, 104 (7): Art. No. 074320 OCT 1 2008. (DOI: 10.1063/1.2991301) (abstract)
Rheological study of polymer flow past rough surfaces with slip boundary conditions, Niavarani, A (Niavarani, Anoosheh); Priezjev, NV (Priezjev, Nikolai V.), JOURNAL OF CHEMICAL PHYSICS, 129 (14): Art. No. 144902 OCT 14 2008. (DOI: 10.1063/1.2988496) (abstract)
Unsteady nanoscale thermal transport across a solid-fluid interface, Balasubramanian, G (Balasubramanian, Ganesh); Banerjee, S (Banerjee, Soumik); Puri, IK (Puri, Ishwar K.), JOURNAL OF APPLIED PHYSICS, 104 (6): Art. No. 064306 SEP 15 2008. (DOI: 10.1063/1.2978245) (abstract)
Strain-driven grain boundary motion in nanocrystalline materials, Farkas, D (Farkas, Diana); Mohanty, S (Mohanty, Som); Monk, J (Monk, Joshua), MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 493 (1-2): 33-40 Sp. Iss. SI OCT 15 2008. (DOI: 10.1016/j.msea.2007.06.095) (abstract)
Electrophoresis of ssDNA through nanoelectrode gaps from molecular dynamics: Impact of gap width and chain length, Payne, CM (Payne, Christina M.); Zhao, XC (Zhao, Xiongce); Cummings, PT (Cummings, Peter T.), JOURNAL OF PHYSICAL CHEMISTRY B, 112 (40): 12851-12858 OCT 9 2008. (DOI: 10.1021/jp802258v) (abstract)
Effect of atomic scale plasticity on hydrogen diffusion in iron: Quantum mechanically informed and on-the-fly kinetic Monte Carlo simulations, Ramasubramaniam, A (Ramasubramaniam, A.); Itakura, M (Itakura, M.); Ortiz, M (Ortiz, M.); Carter, EA (Carter, E. A.), JOURNAL OF MATERIALS RESEARCH, 23 (10): 2757-2773 OCT 2008. (DOI: 10.1557/JMR.2008.0340) (abstract)
Computational exploration of polymer nanocomposite mechanical property modification via cross-linking topology, Lacevic, N (Lacevic, Naida); Gee, RH (Gee, Richard H.); Saab, A (Saab, Andrew); Maxwell, R (Maxwell, Robert), JOURNAL OF CHEMICAL PHYSICS, 129 (12): Art. No. 124903 SEP 28 2008. (DOI: 10.1063/1.2980044) (abstract)
Atomistic simulation study of the structure and dynamics of a faceted crystal-melt interface, Buta, D (Buta, Dorel); Asta, M (Asta, Mark); Hoyt, JJ (Hoyt, Jeffrey J.), PHYSICAL REVIEW E, 78 (3): Art. No. 031605 Part 1 SEP 2008. (DOI: 10.1103/PhysRevE.78.031605) (abstract)
Simulation of liquid Rb by the methods of classical and first-principle molecular dynamics and statistical geometrical analysis of the atomic structure models using the Voronoi-Delaunay method, Vorontsov, AG (Vorontsov, A. G.); Mirzoev, AA (Mirzoev, A. A.); Kuts, D (Kuts, D.); Gelchinski, BR (Gelchinski, B. R.); Mirzoev, AA (Mirzoev, A. A., Jr.), 13TH INTERNATIONAL CONFERENCE ON LIQUID AND AMORPHOUS METALS, 98: U412-U415 2008. (abstract)
Surface-controlled dislocation multiplication in metal micropillars, Weinberger, CR (Weinberger, Christopher R.); Cai, W (Cai, Wei), PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 105 (38): 14304-14307 SEP 23 2008. (DOI: 10.1073/pnas.0806118105) (abstract)
Void growth in metals: Atomistic calculations, Traiviratana, S (Traiviratana, Sirirat); Bringa, EM (Bringa, Eduardo M.); Benson, DJ (Benson, David J.); Meyers, MA (Meyers, Marc A.), ACTA MATERIALIA, 56 (15): 3874-3886 SEP 2008. (DOI: 10.1016/j.actamat.2008.03.047) (abstract)
Effects of polymer modification on properties and microstructure of model asphalt systems, Zhang, LQ (Zhang, Liqun); Greenfield, ML (Greenfield, Michael L.), ENERGY & FUELS, 22 (5): 3363-3375 SEP-OCT 2008. (DOI: 10.1021/ef700699p) (abstract)
Double bilayers and transmembrane gradients: A molecular dynamics study of a highly charged peptide, Denning, EJ (Denning, Elizabeth J.); Woolf, TB (Woolf, Thomas B.), BIOPHYSICAL JOURNAL, 95 (7): 3161-3173 OCT 1 2008. (DOI: 10.1529/biophysj.108.134049) (abstract)
Nonaffine deformation of inherent structure as a static signature of cooperativity in supercooled liquids, Del Gado, E (Del Gado, Emanuela); Ilg, P (Ilg, Patrick); Kroger, M (Kroeger, Martin); Ottinger, HC (Oettinger, Hans Christian), PHYSICAL REVIEW LETTERS, 101 (9): Art. No. 095501 AUG 29 2008. (DOI: 10.1103/PhysRevLett.101.095501) (abstract)
Nanoscale fluid transport: Size and rate effects, Chen, X (Chen, Xi); Cao, GX (Cao, Guoxin); Han, AJ (Han, Aijie); Punyamurtula, VK (Punyamurtula, Venkata K.); Liu, L (Liu, Ling); Culligan, PJ (Culligan, Patricia J.); Kim, T (Kim, Taewan); Qiao, Y (Qiao, Yu), NANO LETTERS, 8 (9): 2988-2992 SEP 2008. (DOI: 10.1021/nl802046b) (abstract)
A molecular dynamics study of epoxy-based networks: Cross-linking procedure and prediction of molecular and material properties, Varshney, V (Varshney, Vikas); Patnaik, SS (Patnaik, Soumya S.); Roy, AK (Roy, Ajit K.); Farmer, BL (Farmer, Barry L.), MACROMOLECULES, 41 (18): 6837-6842 SEP 23 2008. (DOI: 10.1021/ma801153e) (abstract)
Role of host layer flexibility in DNA guest intercalation revealed by computer simulation of layered nanomaterials, Thyveetil, MA (Thyveetil, Mary-Ann); Coveney, PV (Coveney, Peter V.); Greenwell, HC (Greenwell, H. Christopher); Suter, JL (Suter, James L.), JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 130 (37): 12485-12495 SEP 17 2008. (DOI: 10.1021/ja8037068) (abstract)
Dislocation-assisted grain growth in nanocrystalline copper under large deformation, Ma, XL (Ma, Xin Ling); Yang, W (Yang, Wei), SCRIPTA MATERIALIA, 59 (7): 792-795 OCT 2008. (DOI: 10.1016/j.scriptamat.2008.06.022) (abstract)
Effect of the bridging conformation of polyelectrolytes on the static and dynamic behavior of macroions, Hu, YY (Hu, Yiyu); Ni, R (Ni, Ran); Cao, DP (Cao, Dapeng); Wang, WC (Wang, Wenchuan), LANGMUIR, 24 (18): 10138-10144 SEP 16 2008. (DOI: 10.1021/la801957j) (abstract)
Parallel computing experiences with CUDA, Garland, M (Garland, Michael); Le Grand, S (Le Grand, Scott); Nickolls, J (Nickolls, John); Anderson, J (Anderson, Joshua); Hardwick, J (Hardwick, Jim); Morton, S (Morton, Scott); Phillips, E (Phillips, Everett); Zhang, Y (Zhang, Yao); Volkov, V (Volkov, Vasily), IEEE MICRO, 28 (4): 13-27 JUL-AUG 2008. (abstract)
Accurate and efficient methods for modeling colloidal mixtures in an explicit solvent using molecular dynamics, in't Veld, PJ (in't Veld, Pieter J.); Plimpton, SJ (Plimpton, Steven J.); Grest, GS (Grest, Gary S.), COMPUTER PHYSICS COMMUNICATIONS, 179 (5): 320-329 SEP 1 2008. (DOI: 10.1016/j.cpc.2008.03.005) (abstract)
Molecular structure and dynamics in thin water films at the silica and graphite surfaces, Argyris, D (Argyris, Dimitrios); Tummala, NR (Tummala, Naga Rajesh); Striolo, A (Striolo, Alberto); Cole, DR (Cole, David R.), JOURNAL OF PHYSICAL CHEMISTRY C, 112 (35): 13587-13599 SEP 4 2008. (DOI: 10.1021/jp803234a) (abstract)
Molecular dynamics simulations of homogeneous solids using multi-layered structures, Gilabert, FA (Gilabert, F. A.); Castellanos, A (Castellanos, A.), EPL, 83 (1): Art. No. 10003 2008. (DOI: 10.1209/0295-5075/83/10003) (abstract)
Non-equilibrium molecular dynamics study of nanoscale thermal contact resistance, Xiang, H (Xiang, Heng); Jiang, PX (Jiang, Pei-Xue); Liu, QX (LIu, Qi-Xin), MOLECULAR SIMULATION, 34 (7): 679-687 2008. (DOI: 10.1080/08927020802101700) (abstract)
Coarse-grained molecular dynamics simulations of ionic polymer networks, Dirama, TE (Dirama, T. E.); Varshney, V (Varshney, V.); Anderson, KL (Anderson, K. L.); Shumaker, JA (Shumaker, J. A.); Johnson, JA (Johnson, J. A.), MECHANICS OF TIME-DEPENDENT MATERIALS, 12 (3): 205-220 SEP 2008. (DOI: 10.1007/s11043-008-9058-5) (abstract)
Atomistic simulation of the sorption of small gas molecules in polyisobutylene, Tsolou, G (Tsolou, Georgia); Mavrantzas, VG (Mavrantzas, Vlasis G.); Makrodimitri, ZA (Makrodimitri, Zoi A.); Economou, IG (Economou, Ioannis G.); Gani, R (Gani, Rafiqul), MACROMOLECULES, 41 (16): 6228-6238 AUG 26 2008. (DOI: 10.1021/ma8007652) (abstract)
Hydrogen-bond dynamics for water confined in carbon tetrachloride-acetone mixtures, Tummala, NR (Tummala, Naga Rajesh); Striolo, A (Striolo, Alberto), JOURNAL OF PHYSICAL CHEMISTRY B, 112 (34): 10675-10683 AUG 28 2008. (DOI: 10.1021/jp803511f) (abstract)
Impact of multicores on large-scale molecular dynamics simulations, Alam, SR (Alam, Sadaf R.); Agarwal, PK (Agarwal, Pratul K.); Hampton, SS (Hampton, Scott S.); Ong, H (Ong, Hong); Vetter, JS (Vetter, Jeffrey S.), 2008 IEEE INTERNATIONAL SYMPOSIUM ON PARALLEL & DISTRIBUTED PROCESSING, VOLS 1-8: 544-550 2008. (abstract)
MUPHY: A parallel high performance multi physics/scale code, Bernaschi, M (Bernaschi, Massimo); Succi, S (Succi, Sauro); Fyta, M (Fyta, Maria); Kaxiras, E (Kaxiras, Efthimios); Melchionna, S (Melchionna, Simone); Sircar, JK (Sircar, Jayanta K.), 2008 IEEE INTERNATIONAL SYMPOSIUM ON PARALLEL & DISTRIBUTED PROCESSING, VOLS 1-8: 2937-2944 2008. (abstract)
Shock-induced shear bands in an energetic molecular crystal: Application of shock-front absorbing boundary conditions to molecular dynamics simulations, Cawkwell, MJ (Cawkwell, M. J.); Sewell, TD (Sewell, Thomas D.); Zheng, LQ (Zheng, Lianqing); Thompson, DL (Thompson, Donald L.), PHYSICAL REVIEW B, 78 (1): Art. No. 014107 JUL 2008. (DOI: 10.1103/PhysRevB.78.014107) (abstract)
Molecular dynamics simulations of the Debye-Waller effect in shocked copper, Murphy, WJ (Murphy, William J.); Higginbotham, A (Higginbotham, Andrew); Wark, JS (Wark, Justin S.); Park, N (Park, Nigel), PHYSICAL REVIEW B, 78 (1): Art. No. 014109 JUL 2008. (DOI: 10.1103/PhysRevB.78.014109) (abstract)
Metastability of multitwinned Ag nanorods: Molecular dynamics study, Monk, J (Monk, J.); Hoyt, JJ (Hoyt, J. J.); Farkas, D (Farkas, D.), PHYSICAL REVIEW B, 78 (2): Art. No. 024112 JUL 2008. (DOI: 10.1103/PhysRevB.78.024112) (abstract)
Aqueous divalent metal-nitrate interactions: hydration versus ion pairing, Xu, M (Xu, Man); Larentzos, JP (Larentzos, James P.); Roshdy, M (Roshdy, Mazen); Criscenti, LJ (Criscenti, Louise J.); Allen, HC (Allen, Heather C.), PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 10 (32): 4793-4801 2008. (DOI: 10.1039/b807090n) (abstract)
Application of discrete molecular dynamics to protein folding and aggregation, Buldyrev, SV (Buldyrev, S. V.), ASPECTS OF PHYSICAL BIOLOGY: BIOLOGICAL WATER, PROTEIN SOLUTIONS, TRANSPORT AND REPLICATION, 752: 97-131 2008. (abstract)
Chain expulsion out of dense polymer brushes, Merlitz, H (Merlitz, Holger); He, GL (He, Gui-Li); Sommer, JU (Sommer, Jens-Uwe); Wu, CX (Wu, Chen-Xu), MACROMOLECULAR THEORY AND SIMULATIONS, 17 (4-5): 171-179 JUL 24 2008. (DOI: 10.1002/mats.200700075) (abstract)
Formation of stable ultra-thin pentagon Cu nanowires under high strain rate loading, Sutrakar, VK (Sutrakar, Vijay Kumar); Mahapatra, DR (Mahapatra, D. Roy), JOURNAL OF PHYSICS-CONDENSED MATTER, 20 (33): Art. No. 335206 AUG 20 2008. (DOI: 10.1088/0953-8984/20/33/335206) (abstract)
ZEOBUILDER: A GUI toolkit for the construction of complex molecular structures on the nanoscale with building blocks, Verstraelen, T (Verstraelen, T.); Van Speybroeck, V (Van Speybroeck, V.); Waroquier, M (Waroquier, M.), JOURNAL OF CHEMICAL INFORMATION AND MODELING, 48 (7): 1530-1541 JUL 2008. (DOI: 10.1021/ci8000748) (abstract)
Blue Matter: Scaling of N-body simulations to one atom per node, Fitch, BG (Fitch, Blake G.); Rayshubskiy, A (Rayshubskiy, Aleksandr); Eleftheriou, M (Eleftheriou, Maria); Ward, TJC (Ward, T. J. Christopher); Giampapa, M (Giampapa, Mark); Pitman, MC (Pitman, Michael C.); Pitera, J (Pitera, Jed); Swope, WC (Swope, William C.); Germain, RS (Germain, Robert S.), COMPUTATIONAL MODELING OF MEMBRANE BILAYERS, 60: 159-180 2008. (DOI: 10.1016/S1063-5823(08)00006-9) (abstract)
Molecular dynamics simulations of nanoscratching of 3C SiC, Noreyan, A (Noreyan, A.); Amar, JG (Amar, J. G.), WEAR, 265 (7-8): 956-962 SEP 20 2008. (DOI: 10.1016/j.wear.2008.02.020) (abstract)
Conformation of a spherical polyelectrolyte brush in the presence of oppositely charged linear polyelectrolytes, Ni, R (Ni, Ran); Cao, DP (Cao, Dapeng); Wang, WC (Wang, Wenchuan); Jusufi, A (Jusufi, Arben), MACROMOLECULES, 41 (14): 5477-5484 JUL 22 2008. (DOI: 10.1021/ma800827x) (abstract)
The importance of polarizability in the modeling of solubility: Quantifying the effect of solute polarizability on the solubility of small nonpolar solutes in popular models of water, Dyer, PJ (Dyer, Peter J.); Docherty, H (Docherty, Hugh); Cummings, PT (Cummings, Peter T.), JOURNAL OF CHEMICAL PHYSICS, 129 (2): Art. No. 024508 JUL 14 2008. (DOI: 10.1063/1.2953324) (abstract)
Molecular dynamics of ionic transport and electrokinetic effects in realistic silica channels, Lorenz, CD (Lorenz, Christian D.); Crozier, PS (Crozier, Paul S.); Anderson, JA (Anderson, Joshua A.); Travesset, A (Travesset, Alex), JOURNAL OF PHYSICAL CHEMISTRY C, 112 (27): 10222-10232 JUL 10 2008. (DOI: 10.1021/jp711510k) (abstract)
Atomic-scale time and space resolution of terahertz frequency acoustic waves, Reed, EJ (Reed, Evan J.); Armstrong, MR (Armstrong, Michael R.); Kim, KY (Kim, Ki-Yong); Glownia, JH (Glownia, James H.), PHYSICAL REVIEW LETTERS, 101 (1): Art. No. 014302 JUL 4 2008. (DOI: 10.1103/PhysRevLett.101.014302) (abstract)
Surface instabilities of monodisperse and densely grafted polymer brushes, Merlitz, H (Merlitz, Holger); He, GL (He, Gui-Li); Wu, CX (Wu, Chen-Xu); Sommer, JU (Sommer, Jens-Uwe), MACROMOLECULES, 41 (13): 5070-5072 JUL 8 2008. (DOI: 10.1021/ma800163a) (abstract)
Molecular dynamics simulation of the water structure in nano-pores between kaolinite (001) surfaces, Lu, XC (Lu, Xiancai); Liu, XD (Liu, Xiandong); Zhang, LY (Zhang, Linye); Liu, Q (Liu, Qing); Yang, K (Yang, Kan), GEOCHIMICA ET COSMOCHIMICA ACTA, 72 (12): A571-A571 Suppl. 1 JUL 2008. (abstract)
A biophysical perspective on the cellulosome: new opportunities for biomass conversion, Ding, SY (Ding, Shi-You); Xu, Q (Xu, Qi); Crowley, M (Crowley, Michael); Zeng, Y (Zeng, Yining); Nimlos, M (Nimlos, Mark); Lamed, R (Lamed, Raphael); Bayer, EA (Bayer, Edward A.); Himmel, ME (Himmel, Michael E.), CURRENT OPINION IN BIOTECHNOLOGY, 19 (3): 218-227 JUN 2008. (DOI: 10.1016/j.copbio.2008.04.008) (abstract)
Atomistic modeling size dependence of nano-voided copper yielding under uniaxial tension, Zhao, KJ (Zhao, K. J.); Chen, C (Chen, C.), ADVANCES IN HETEROGENEOUS MATERIAL MECHANICS 2008: 338-341 2008. (abstract)
Alternating starvation of dislocations during plastic yielding in metallic nanowires, Cao, A (Cao, Ajing); Wei, YG (Wei, Yueguang); Mao, SX (Mao, Scott X.), SCRIPTA MATERIALIA, 59 (2): 219-222 JUL 2008. (DOI: 10.1016/j.scriptamat.2008.03.010) (abstract)
Coupling strategies for hybrid molecular-continuum simulation methods, Kalweit, M (Kalweit, M.); Drikakis, D (Drikakis, D.), PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART C-JOURNAL OF MECHANICAL ENGINEERING SCIENCE, 222 (5): 797-806 MAY 2008. (DOI: 10.1243/09544062JMES716) (abstract)
Understanding behavior of machining interface and dielectric molecular medium in nanoscale electro-machining, Kalyanasundaram, V (Kalyanasundaram, V.); Virwani, KR (Virwani, K. R.); Spearot, DE (Spearot, D. E.); Malshe, AP (Malshe, A. P.); Rajurkar, KP (Rajurkar, K. P.), CIRP ANNALS-MANUFACTURING TECHNOLOGY, 57 (1): 199-202 2008. (DOI: 10.1016/j.cirp.2008.03.011) (abstract)
Nanoparticle ordering via functionalized block copolymers in solution, Sknepnek, R (Sknepnek, Rastko); Anderson, JA (Anderson, Joshua A.); Lamm, MH (Lamm, Monica H.); Schmalian, J (Schmalian, Joerg); Travesset, A (Travesset, Alex), ACS NANO, 2 (6): 1259-1265 JUN 2008. (DOI: 10.1021/nn8001449) (abstract)
Grain boundary effects on plastic deformation and fracture mechanisms in Cu nanowires: Molecular dynamics simulations, Cao, A (Cao, Ajing); Wei, YG (Wei, Yueguang); Ma, E (Ma, En), PHYSICAL REVIEW B, 77 (19): Art. No. 195429 MAY 2008. (DOI: 10.1103/PhysRevB.77.195429) (abstract)
Engineering molecular mechanics: an efficient static high temperature molecular simulation technique, Subramaniyan, AK (Subramaniyan, Arun K.); Sun, CT (Sun, C. T.), NANOTECHNOLOGY, 19 (28): Art. No. 285706 JUL 16 2008. (DOI: 10.1088/0957-4484/19/28/285706) (abstract)
Continuum interpretation of virial stress in molecular simulations, Subramaniyan, AK (Subramaniyan, Arun K.); Sun, CT (Sun, C. T.), INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 45 (14-15): 4340-4346 JUL 2008. (DOI: 10.1016/j.ijsolstr.2008.03.016) (abstract)
Asynchronous parallel molecular dynamics simulations, Mederski, J (Mederski, Jaroslaw); Mikulski, L (Mikulski, Lukasz); Bala, P (Bala, Piotr), PARALLEL PROCESSING AND APPLIED MATHEMATICS, 4967: 439-446 2008. (abstract)
Simulation of the mechanical strength of a single collagen molecule, Veld, PJ (Veld, Pieter J. in't); Stevens, MJ (Stevens, Mark J.), BIOPHYSICAL JOURNAL, 95 (1): 33-39 JUL 1 2008. (DOI: 10.1529/biophysj.107.120659) (abstract)
Molecular simulation of the carbon nanotube growth mode during catalytic synthesis, Banerjee, S (Banerjee, Soumik); Naha, S (Naha, Sayangdev); Puri, IK (Puri, Ishwar K.), APPLIED PHYSICS LETTERS, 92 (23): Art. No. 233121 JUN 9 2008. (DOI: 10.1063/1.2945798) (abstract)
An examination of surface stress effects and deformation mechanisms in Al-Cu nanowires, Zheng, B (Zheng, B.); Wang, YN (Wang, Y. N.); Qi, M (Qi, M.); Chen, CL (Chen, C. L.), MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 16 (4): Art. No. 045005 JUN 2008. (DOI: 10.1088/0965-0393/16/4/045005) (abstract)
Evolution of displacements and strains in sheared amorphous solids, Maloney, CE (Maloney, Craig E.); Robbins, MO (Robbins, Mark O.), JOURNAL OF PHYSICS-CONDENSED MATTER, 20 (24): Art. No. 244128 JUN 18 2008. (DOI: 10.1088/0953-8984/20/24/244128) (abstract)
Interfacial properties of semifluorinated alkane diblock copolymers, Pierce, F (Pierce, Flint); Tsige, M (Tsige, Mesfin); Borodin, O (Borodin, Oleg); Perahia, D (Perahia, Dvora); Grest, GS (Grest, Gary S.), JOURNAL OF CHEMICAL PHYSICS, 128 (21): Art. No. 214903 JUN 7 2008. (DOI: 10.1063/1.2924120) (abstract)
Uniaxial compression behavior of bulk nano-twinned gold from molecular dynamics simulation, Deng, C (Deng, Chuang); Sansoz, F (Sansoz, Frederic), FUNDAMENTALS OF NANOINDENTATION AND NANOTRIBOLOGY IV, 1049: 141-146 2008. (abstract)
Water penetration of damaged self-assembled monolayers, Lane, JMD (Lane, J. Matthew D.); Chandross, M (Chandross, Michael); Lorenz, CD (Lorenz, Christian D.); Stevens, MJ (Stevens, Mark J.); Grest, GS (Grest, Gary S.), LANGMUIR, 24 (11): 5734-5739 JUN 3 2008. (DOI: 10.1021/la703492j) (abstract)
Thermodynamic and mechanical properties of epoxy resin DGEBF crosslinked with DETDA by molecular dynamics, Tack, JL (Tack, Jeremy L.); Ford, DM (Ford, David M.), JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 26 (8): 1269-1275 JUN 2008. (DOI: 10.1016/j.jmgm.2007.12.001) (abstract)
Reconsideration of continuum thermomechanical quantities in atomic scale simulations, Webb, EB (Webb, Edmund B., III); Zimmerman, JA (Zimmerman, Jonathan A.); Seel, SC (Seel, Steven C.), MATHEMATICS AND MECHANICS OF SOLIDS, 13 (3-4): 221-266 MAY-JUN 2008. (DOI: 10.1177/1081286507086899) (abstract)
Molecular simulation of permeation through alkyl-functionalized mesoporous ceramic membranes, Aydogmus, T (Aydogmus, Turkan); Ford, DM (Ford, David M.), JOURNAL OF MEMBRANE SCIENCE, 314 (1-2): 173-182 APR 30 2008. (DOI: 10.1016/j.memsci.2008.01.047) (abstract)
Rheological complexity in simple chain models, Dotson, TC (Dotson, Taylor C.); Heffernan, JV (Heffernan, Julieanne V.); Budzien, J (Budzien, Joanne); Dotson, KT (Dotson, Keenan T.); Avila, F (Avila, Francisco); Limmer, DT (Limmer, David T.); Mccoy, DT (McCoy, Daniel T.); Mccoy, JD (McCoy, John D.); Adolf, DB (Adolf, Douglas B.), JOURNAL OF CHEMICAL PHYSICS, 128 (18): Art. No. 184905 MAY 14 2008. (DOI: 10.1063/1.2912054) (abstract)
Micellar crystals in solution from molecular dynamics simulations, Anderson, JA (Anderson, J. A.); Lorenz, CD (Lorenz, C. D.); Travesset, A (Travesset, A.), JOURNAL OF CHEMICAL PHYSICS, 128 (18): Art. No. 184906 MAY 14 2008. (DOI: 10.1063/1.2913522) (abstract)
An all-atom simulation study of the ordering of liquid squalane near a solid surface, Tsige, M (Tsige, Mesfin); Patnaik, SS (Patnaik, Soumya S.), CHEMICAL PHYSICS LETTERS, 457 (4-6): 357-361 MAY 27 2008. (DOI: 10.1016/j.cplett.2008.04.026) (abstract)
Molecular dynamics study of liquid metal infiltration during brazing, Webb, EB (Webb, E. B., III); Hoyt, JJ (Hoyt, J. J.), ACTA MATERIALIA, 56 (8): 1802-1812 MAY 2008. (DOI: 10.1016/j.actamat.2007.12.060) (abstract)
Water in nanoconfinement between hydrophilic self-assembled monolayers, Lane, JMD (Lane, J. Matthew D.); Chandross, M (Chandross, Michael); Stevens, MJ (Stevens, Mark J.); Grest, GS (Grest, Gary S.), LANGMUIR, 24 (10): 5209-5212 MAY 20 2008. (DOI: 10.1021/la704005v) (abstract)
Influence of single crystal orientation on homogeneous dislocation nucleation under uniaxial loading, Tschopp, MA (Tschopp, M. A.); McDowell, DL (McDowell, D. L.), JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 56 (5): 1806-1830 MAY 2008. (DOI: 10.1016/j.jmps.2007.11.012) (abstract)
On Brownian dynamics simulation of nanoparticle aggregation, Markutsya, S (Markutsya, Sergiy); Subramaniam, S (Subramaniam, Shankar); Vigil, RD (Vigil, R. Dennis); Fox, RO (Fox, Rodney O.), INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 47 (10): 3338-3345 MAY 21 2008. (DOI: 10.1021/ie0711168) (abstract)
Atomistic simulations of dislocation nucleation at copper grain boundaries under uniaxial tension and compression, Tucker, CJ (Tucker, Garritt J.); Tschopp, MA (Tschopp, Mark A.); McDowell, DL (McDowell, David L.), PLASTICITY, FAILURE AND FATIGUE IN STRUCTURAL MATERIALS-FROM MACRO TO NANO: PROCEEDINGS OF THE HAEL MUGHRABI HONORARY SYMPOSIUM: 141-146 2008. (abstract)
Influence of grain boundary character on nanocrystalline plasticity, Tschopp, MA (Tschopp, M. A.); Tiwari, S (Tiwari, S.); Chosh, S (Chosh, S.); McDowell, DL (McDowell, D. L.), PLASTICITY, FAILURE AND FATIGUE IN STRUCTURAL MATERIALS-FROM MACRO TO NANO: PROCEEDINGS OF THE HAEL MUGHRABI HONORARY SYMPOSIUM: 215-220 2008. (abstract)
The angle of repose of spherical grains in granular Hele-Shaw cells: a molecular dynamics study, Maleki, H (Maleki, Hamed); Ebrahimi, F (Ebrahimi, Fatemeh); Oskoee, EN (Oskoee, Ehsan Nedaaee), JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT: Art. No. P04026 APR 2008. (DOI: 10.1088/1742-5468/2008/04/P04026) (abstract)
Self-assembled ordered polymer nanocomposites directed by attractive particles, Knorowski, CD (Knorowski, C. D.); Anderson, JA (Anderson, J. A.); Travesset, A (Travesset, A.), JOURNAL OF CHEMICAL PHYSICS, 128 (16): Art. No. 164903 APR 28 2008. (DOI: 10.1063/1.2907744) (abstract)
Quantitative description of plastic deformation in nanocrystalline Cu: Dislocation glide versus grain boundary sliding, Vo, NQ (Vo, N. Q.); Averback, RS (Averback, R. S.); Bellon, P (Bellon, P.); Odunuga, S (Odunuga, S.); Caro, A (Caro, A.), PHYSICAL REVIEW B, 77 (13): Art. No. 134108 APR 2008. (DOI: 10.1103/PhysRevB.77.134108) (abstract)
Molecular simulation of the effect of temperature and architecture on polyethylene barrier properties, Gestoso, P (Gestoso, Patricia); Karayiannis, NC (Karayiannis, Nikos Ch.), JOURNAL OF PHYSICAL CHEMISTRY B, 112 (18): 5646-5660 MAY 8 2008. (DOI: 10.1021/jp073676q) (abstract)
General purpose molecular dynamics simulations fully implemented on graphics processing units, Anderson, JA (Anderson, Joshua A.); Lorenz, CD (Lorenz, Chris D.); Travesset, A (Travesset, A.), JOURNAL OF COMPUTATIONAL PHYSICS, 227 (10): 5342-5359 MAY 1 2008. (DOI: 10.1016/j.jcp.2008.01.047) (abstract)
Molecular dynamics study on nanoparticle diffusion in polymer melts: A test of the Stokes-Einstein law, Liu, J (Liu, Jun); Cao, DP (Cao, Dapeng); Zhang, LQ (Zhang, Liqun), JOURNAL OF PHYSICAL CHEMISTRY C, 112 (17): 6653-6661 MAY 1 2008. (DOI: 10.1021/jp800474t) (abstract)
Platinum nanoparticles on carbonaceous materials: the effect of support geometry on nanoparticle mobility, morphology, and melting, Morrow, BH (Morrow, Brian H.); Striolo, A (Striolo, Alberto), NANOTECHNOLOGY, 19 (19): Art. No. 195711 MAY 14 2008. (DOI: 10.1088/0957-4484/19/19/195711) (abstract)
Molecular dynamics analysis of multiple site growth and coalescence effects on homogeneous and heterogeneous nucleations, Suh, D (Suh, D.); Yoon, W (Yoon, W.); Shibahara, M (Shibahara, M.); Jung, S (Jung, S.), JOURNAL OF CHEMICAL PHYSICS, 128 (15): Art. No. 154523 APR 21 2008. (DOI: 10.1063/1.2904459) (abstract)
Molecular dynamics study on low-energy sputtering properties of MgO surfaces, Ahn, HS (Ahn, Hyo-Shin); Kim, TE (Kim, Tae-Eun); Cho, E (Cho, Eunae); Ji, M (Ji, Miran); Lee, CK (Lee, Choong-Ki); Han, S (Han, Seungwu); Cho, Y (Cho, Youngmi); Kim, C (Kim, Changwook), JOURNAL OF APPLIED PHYSICS, 103 (7): Art. No. 073518 APR 1 2008. (DOI: 10.1063/1.2899182) (abstract)
Accelerating molecular dynamics simulations with reconfigurable computers, Scrofano, R (Scrofano, Ronald); Gokhale, MB (Gokhale, Maya B.); Trouw, F (Trouw, Frans); Prasanna, VK (Prasanna, Viktor K.), IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS, 19 (6): 764-778 JUN 2008. (DOI: 10.1109/TPDS.2007.70777) (abstract)
Force field validation for molecular dynamics simulations of IRMOF-1 and other isoreticular zinc carboxylate coordination polymers, Greathouse, JA (Greathouse, Jeffery A.); Allendorf, MD (Allendorf, Mark D.), JOURNAL OF PHYSICAL CHEMISTRY C, 112 (15): 5795-5802 APR 17 2008. (DOI: 10.1021/jp076853w) (abstract)
Simulation of the adsorption of nucleotide monophosphates on carbon nanotubes in aqueous solution, Frischknecht, AL (Frischknecht, Amalie L.); Martin, MG (Martin, Marcus G.), JOURNAL OF PHYSICAL CHEMISTRY C, 112 (16): 6271-6278 APR 24 2008. (DOI: 10.1021/jp077522m) (abstract)
Effects of layer-charge distribution on the thermodynamic and microscopic properties of Cs-smectite, Liu, XD (Liu, Xiandong); Lu, XC (Lu, Xiancai); Wang, RC (Wang, Rucheng); Zhou, HQ (Zhou, Huiqun), GEOCHIMICA ET COSMOCHIMICA ACTA, 72 (7): 1837-1847 APR 1 2008. (DOI: 10.1016/j.gca.2008.01.028) (abstract)
Review of fluid slip over superhydrophobic surfaces and its dependence on the contact angle, Voronov, RS (Voronov, Roman S.); Papavassiliou, DV (Papavassiliou, Dimitrios V.); Lee, LL (Lee, Lloyd L.), INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 47 (8): 2455-2477 APR 16 2008. (DOI: 10.1021/ie0712941) (abstract)
Parallel multiscale modeling of biopolymer dynamics with hydrodynamic correlations, Fyta, M (Fyta, Maria); Sircar, J (Sircar, Jayanta); Kaxiras, E (Kaxiras, Efthimios), INTERNATIONAL JOURNAL FOR MULTISCALE COMPUTATIONAL ENGINEERING, 6 (1): 25-37 2008. (abstract)
Computer simulation study of the structural stability and materials properties of DNA-intercalated layered double hydroxides, Thyveetil, MA (Thyveetil, Mary-Ann); Coveney, PV (Coveney, Peter V.); Greenwell, HC (Greenwell, H. Chris); Suter, JL (Suter, James L.), JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 130 (14): 4742-4756 APR 9 2008. (DOI: 10.1021/ja077679s) (abstract)
Interface-induced pseudoelastic behavior in Bi-metal multilayer nanowires, Ma, F (Ma, Fei); Ma, SL (Ma, Sheng-Li); Xu, KW (Xu, Ke-Wei); Chu, PK (Chu, Paul K.), APPLIED PHYSICS LETTERS, 92 (12): Art. No. 123103 MAR 24 2008. (DOI: 10.1063/1.2902293) (abstract)
Granular flow in a rapidly rotated system with fixed walls, Corwin, EI (Corwin, Eric I.), PHYSICAL REVIEW E, 77 (3): Art. No. 031308 Part 1 MAR 2008. (DOI: 10.1103/PhysRevE.77.031308) (abstract)
Computer simulation of architectural and molecular weight effects on the assembly of amphiphilic linear-dendritic block copolymers in solution, Suek, NW (Suek, Nicholas W.); Lamm, MH (Lamm, Monica H.), LANGMUIR, 24 (7): 3030-3036 APR 1 2008. (DOI: 10.1021/la703006w) (abstract)
Surface tension and surface orientation of perfluorinated alkanes, Tsige, M (Tsige, Mesfin); Grest, GS (Grest, Gary S.), JOURNAL OF PHYSICAL CHEMISTRY C, 112 (13): 5029-5035 APR 3 2008. (DOI: 10.1021/jp710678w) (abstract)
Parallel algorithms for molecular dynamics with induction forces, Li, JH (Li, Jianhui); Zhou, ZW (Zhou, Zhongwu); Sadus, RJ (Sadus, Richard J.), COMPUTER PHYSICS COMMUNICATIONS, 178 (5): 384-392 MAR 1 2008. (DOI: 10.1016/j.cpc.2007.09.012) (abstract)
Molecular dynamics study of size effects and deformation of thin films due to nanoindentation, Nair, AK (Nair, Arun K.); Farkas, D (Farkas, Diana); Kriz, RD (Kriz, Ronald D.), CMES-COMPUTER MODELING IN ENGINEERING & SCIENCES, 24 (2-3): 239-248 FEB 2008. (abstract)
Enhancement in hydrogen storage in carbon nanotubes under modified conditions, Banerjee, S (Banerjee, Soumik); Puri, IK (Puri, Ishwar K.), NANOTECHNOLOGY, 19 (15): Art. No. 155702 APR 16 2008. (DOI: 10.1088/0957-4484/19/15/155702) (abstract)
Discrete element simulation of liquid-particle flows, Apostolou, K (Apostolou, K.); Hrymak, AN (Hrymak, A. N.), COMPUTERS & CHEMICAL ENGINEERING, 32 (4-5): 841-856 APR-MAY 2008. (DOI: 10.1016/j.compchemeng.2007.03.018) (abstract)
Simulated anchoring of a nematic liquid crystal at a polymer surface, Hamaneh, MB (Hamaneh, M. B.); Taylor, PL (Taylor, P. L.), PHYSICAL REVIEW E, 77 (2): Art. No. 021707 Part 1 FEB 2008. (DOI: 10.1103/PhysRevE.77.021707) (abstract)
Atomistic calculations of interface elastic properties in noncoherent metallic bilayers, Mi, C (Mi, Changwen); Jun, S (Jun, Sukky); Kouris, DA (Kouris, Demitris A.); Kim, SY (Kim, Sung Youb), PHYSICAL REVIEW B, 77 (7): Art. No. 075425 FEB 2008. (DOI: 10.1103/PhysRevB.77.075425) (abstract)
Factors influencing deformation stability of binary glasses, Murali, P (Murali, P.); Ramamurty, U (Ramamurty, U.); Shenoy, VB (Shenoy, Vijay B.), JOURNAL OF CHEMICAL PHYSICS, 128 (10): Art. No. 104508 MAR 14 2008. (DOI: 10.1063/1.2839300) (abstract)
Melting and vaporization of Cu and Ni films during electron-beam heating, Sanchez, JA (Sanchez, Jaime A.); Menguc, MP (Menguc, M. Pinar), JOURNAL OF APPLIED PHYSICS, 103 (5): Art. No. 054316 MAR 1 2008. (DOI: 10.1063/1.2890423) (abstract)
Planar defects on (112) in BCC crystals, Ostapovets, A (Ostapovets, A.); Paidar, V (Paidar, V.), MATERIALS STRUCTURE & MICROMECHANICS OF FRACTURE V, 567-568: 69-72 2008. (abstract)
Molecular simulations of nanoparticles in an explicit solvent, Grest, GS (Grest, Gary S.); in't Veld, PJ (in't Veld, Pieter J.); Lechman, JB (Lechman, Jeremy B.), COMPLEX SYSTEMS, 982: 304-311 2008. (abstract)
An evaluation of the oak ridge national laboratory Cray XT3, Alam, SR (Alam, Sadaf R.); Barrett, RF (Barrett, Richard F.); Fahey, MR (Fahey, Mark R.); Kuehn, JA (Kuehn, Jeffery A.); Messer, OEB (Messer, O. E. Bronson); Mills, RT (Mills, Richard T.); Roth, PC (Roth, Philip C.); Vetter, JS (Vetter, Jeffrey S.); Worley, PH (Worley, Patrick H.), INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS, 22 (1): 52-80 SPR 2008. (DOI: 10.1177/1094342007085019) (abstract)
Hydrogen bonding and binding of polybasic residues with negatively charged mixed lipid monolayers, Lorenz, CD (Lorenz, Christian D.); Faraudo, J (Faraudo, Jordi); Travesset, A (Travesset, Alex), LANGMUIR, 24 (5): 1654-1658 MAR 4 2008. (DOI: 10.1021/la703550t) (abstract)
Surface stability of platinum nanoparticles surrounded by high-index facets, Ma, F (Ma, Fei); Ma, SL (Ma, Sheng-Li); Xu, KW (Xu, Ke-Wei); Chu, PK (Chu, Paul K.), JOURNAL OF PHYSICAL CHEMISTRY C, 112 (9): 3247-3251 MAR 6 2008. (DOI: 10.1021/jp077324v) (abstract)
Molecular dynamics simulations of dislocations and nanocrystals, Stewart, D (Stewart, David); Cheong, KS (Cheong, Ke-Shen), CURRENT APPLIED PHYSICS, 8 (3-4): 494-497 MAY 2008. (DOI: 10.1016/j.cap.2007.10.044) (abstract)
Large-scale numerical investigation of solids mixing in a V-blender using the discrete element method, Lemieux, A (Lemieux, A.); Leonard, G (Leonard, G.); Doucet, J (Doucet, J.); Leclaire, LA (Leclaire, L. -A.); Viens, F (Viens, F.); Chaouki, J (Chaouki, J.); Bertrand, F (Bertrand, F.), POWDER TECHNOLOGY, 181 (2): 205-216 FEB 6 2008. (DOI: 10.1016/j.powtec.2006.12.009) (abstract)
Role of counterion condensation in the self-assembly of SDS surfactants at the water-graphite interface, Tummala, NR (Tummala, Naga Rajesh); Striolo, A (Striolo, Alberto), JOURNAL OF PHYSICAL CHEMISTRY B, 112 (7): 1987-2000 FEB 21 2008. (DOI: 10.1021/jp077678m) (abstract)
Molecular dynamics studies of nanoconfined water in clinoptilolite and heulandite zeolites, Ockwig, NW (Ockwig, Nathan W.); Cygan, RT (Cygan, Randall T.); Criscenti, LJ (Criscenti, Louise J.); Nenoff, TM (Nenoff, Tina M.), PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 10 (6): 800-807 2008. (DOI: 10.1039/b711949f) (abstract)
Mechano-chemical stability of gold nanoparticles coated with alkanethiolate SAMs, Henz, BJ (Henz, Brian J.); Hawa, T (Hawa, Takurni); Zachariah, MR (Zachariah, Michael R.), LANGMUIR, 24 (3): 773-783 FEB 5 2008. (DOI: 10.1021/la7024473) (abstract)
Simulations of nanotribology with realistic probe tip models, Chandross, M (Chandross, Michael); Lorenz, CD (Lorenz, Christian D.); Stevens, MJ (Stevens, Mark J.); Grest, GS (Grest, Gary S.), LANGMUIR, 24 (4): 1240-1246 FEB 19 2008. (DOI: 10.1021/la702323y) (abstract)
Aqueous electrolytes near hydrophobic surfaces: Dynamic effects of ion specificity and hydrodynamic slip, Huang, DM (Huang, David M.); Cottin-Bizonne, C (Cottin-Bizonne, Cecile); Ybert, C (Ybert, Christophe); Bocquet, L (Bocquet, Lyderic), LANGMUIR, 24 (4): 1442-1450 FEB 19 2008. (DOI: 10.1021/la7021787) (abstract)
Molecular dynamics simulation of ss-DNA translocation between copper nanoelectrodes incorporating electrode charge dynamics, Payne, CM (Payne, Christina M.); Zhao, X (Zhao, Xiongce); Vlcek, L (Vlcek, Lukas); Cummings, PT (Cummings, Peter T.), JOURNAL OF PHYSICAL CHEMISTRY B, 112 (6): 1712-1717 FEB 14 2008. (DOI: 10.1021/jp077483e) (abstract)
Blue Matter: Scaling of N-body simulations to one atom per node, Fitch, BG (Fitch, B. G.); Rayshubskiy, A (Rayshubskiy, A.); Eleftheriou, M (Eleftheriou, M.); Ward, TJC (Ward, T. J. C.); Giampapa, ME (Giampapa, M. E.); Pitman, MC (Pitman, M. C.); Pitera, JW (Pitera, J. W.); Swope, WC (Swope, W. C.); Germain, RS (Germain, R. S.), IBM JOURNAL OF RESEARCH AND DEVELOPMENT, 52 (1-2): 145-158 JAN-MAR 2008. (abstract)
Formation of two conjoint fivefold deformation twins in copper nanowires with molecular dynamics simulation, Zheng, YG (Zheng, Y. G.); Zhang, HW (Zhang, H. W.); Chen, Z (Chen, Z.); Wang, L (Wang, L.); Zhang, ZQ (Zhang, Z. Q.); Wang, JB (Wang, J. B.), APPLIED PHYSICS LETTERS, 92 (4): Art. No. 041913 JAN 28 2008. (DOI: 10.1063/1.2839581) (abstract)
Relating biophysical properties across scales, Flenner, E (Flenner, Elijah); Marga, F (Marga, Francoise); Neagu, A (Neagu, Adrian); Kosztin, L (Kosztin, Loan); Forgacs, G (Forgacs, Gabor), MULTISCALE MODELING OF DEVELOPMENTAL SYSTEMS, 81: 461-483 2008. (DOI: 10.1016/S0070-2153(07)81016-7) (abstract)
Heterogeneous directional mobility in the early stages of polymer crystallization, Lacevic, N (Lacevic, Naida); Fried, LE (Fried, Laurence E.); Gee, RH (Gee, Richard H.), JOURNAL OF CHEMICAL PHYSICS, 128 (1): Art. No. 014903 JAN 7 2008. (DOI: 10.1063/1.2813896) (abstract)
Dislocation nucleation in Sigma 3 asymmetric tilt grain boundaries, Tschopp, MA (Tschopp, M. A.); McDowell, DL (McDowell, D. L.), INTERNATIONAL JOURNAL OF PLASTICITY, 24 (2): 191-217 2008. (DOI: 10.1016/j.ijplas.2007.02.010) (abstract)
Adaptive Load-Balancing for Force-Decomposition Based 3-Body Molecular Dynamics Simulations in A Heterogeneous Distributed Environment with Variable Number of Processors, Sumanth, JV (Sumanth, J., V); Swanson, DR (Swanson, David R.); Jiang, H (Jiang, Hong), 2007 INTERNATIONAL CONFERENCE ON PARALLEL PROCESSING WORKSHOPS (ICPP): 196-205 2007. (abstract)
Anton, a Special-Purpose Machine for Molecular Dynamics Simulation, Shaw, DE (Shaw, David E.); Deneroff, MM (Deneroff, Martin M.); Dror, RO (Dror, Ron O.); Kuskin, JS (Kuskin, Jeffrey S.); Larson, RH (Larson, Richard H.); Salmon, JK (Salmon, John K.); Young, C (Young, Cliff); Batson, B (Batson, Brannon); Bowers, KJ (Bowers, Kevin J.); Chao, JC (Chao, Jack C.); Eastwood, MP (Eastwood, Michael P.); Gagliardo, J (Gagliardo, Joseph); Grossman, JP (Grossman, J. P.); Ho, CR (Ho, C. Richard); Ierardi, DJ (Ierardi, Douglas J.); Kolossvary, I (Kolossvary, Istvan); Klepeis, JL (Klepeis, John L.); Layman, T (Layman, Timothy); McLeavey, C (McLeavey, Christine); Moraes, MA (Moraes, Mark A.); Mueller, R (Mueller, Rolf); Priest, EC (Priest, Edward C.); Shan, YB (Shan, Yibing); Spengler, J (Spengler, Jochen); Theobald, M (Theobald, Michael); Towles, B (Towles, Brian); Wang, SC (Wang, Stanley C.), ISCA'07: 34TH ANNUAL INTERNATIONAL SYMPOSIUM ON COMPUTER ARCHITECTURE, CONFERENCE PROCEEDINGS: 1-12 2007. (abstract)
Zero-Copy Protocol for MPI using InfiniBand Unreliable Datagram, Koop, MJ (Koop, Matthew J.); Sur, S (Sur, Sayantan); Panda, DK (Panda, Dhabaleswar K.), 2007 IEEE INTERNATIONAL CONFERENCE ON CLUSTER COMPUTING: 179-186 2007. (abstract)
Molecular dynamics study of alkanethiolate self-assembled monolayer coated gold nanoparticle, Henz, BJ (Henz, Brian J.); Zachairah, MR (Zachairah, Michael R.), PROCEEDINGS OF THE HPCMP USERS GROUP CONFERENCE 2007: 185-193 2007. (abstract)
Surface tension of normal and branched alkanes, Ismail, AE (Ismail, Ahmed E.); Tsige, M (Tsige, Mesfin); Veld, PJI (Veld, Pieter J. In 'T); Grest, GS (Grest, Gary S.), MOLECULAR PHYSICS, 105 (23-24): 3155-3163 DEC 10 2007. (DOI: 10.1080/00268970701779663) (abstract)
Polymer brushes near the crystallization density, He, GL (He, G. -L.); Merlitz, H (Merlitz, H.); Sommer, JU (Sommer, J. -U.); Wu, CX (Wu, C. -X.), EUROPEAN PHYSICAL JOURNAL E, 24 (4): 325-330 DEC 2007. (DOI: 10.1140/epje/i2007-10243-y) (abstract)
Temperature measurements of shocked crystals by use of nanosecond X-ray diffraction, Murphy, WJ (Murphy, William J.); Higginbotham, A (Higginbotham, Andrew); Wark, JS (Wark, Justin S.); Parkt, N (Parkt, Nigel), SHOCK COMPRESSION OF CONDENSED MATTER - 2007, PTS 1 AND 2, 955: 325-328 2007. (abstract)
Atomistic simulation of plasticity and fracture of crystalline and polycrystalline metals under high strain rate, Norman, GE (Norman, Genri E.); Kuksin, AY (Kuksin, Alexey Yu.); Stegailov, VV (Stegailov, Vladimir V.); Yanilkin, AV (Yanilkin, Alexey V.), SHOCK COMPRESSION OF CONDENSED MATTER - 2007, PTS 1 AND 2, 955: 329-334 2007. (abstract)
Void growth in single and bicrystalline metals: Atomistic calculations, Traiviratana, S (Traiviratana, Sirirat); Bringa, EM (Bringa, Eduardo M.); Benson, DJ (Benson, David J.); Meyers, MA (Meyers, Marc A.), SHOCK COMPRESSION OF CONDENSED MATTER - 2007, PTS 1 AND 2, 955: 343-346 2007. (abstract)
Coherent THz frequency radiation from shock waves: A new ultrafast strain wave detection mechanism, Reed, EJ (Reed, Evan J.); Armstrong, MR (Armstrong, Michael R.); Kim, KY (Kim, Ki-Yong); Glownia, JH (Glownia, James H.), SHOCK COMPRESSION OF CONDENSED MATTER - 2007, PTS 1 AND 2, 955: 1121-1124 2007. (abstract)
Advanced characterization and numerical simulation of indentation induced damage in hard sandstone, Jun, HJ (Jun, H. J.); Bangaru, NV (Bangaru, N. V.); Block, GI (Block, G. I.); Gupta, V (Gupta, V.), ROCK MECHANICS: MEETING SOCIETY'S CHALLENGES AND DEMANDS, VOLS 1 AND 2 - VOL: FUNDAMENTALS, NEW TECHNOLOGIES & NEW IDEAS; VOL 2: CASE HISTORIES647-653 2007. (abstract)
Molecular dynamics simulations on commodity GPUs with CUDA, Liu, WG (Liu, Weiguo); Schmidt, B (Schmidt, Bertil); Voss, G (Voss, Gerrit); Muller-Wittig, W (Mueller-Wittig, Wolfgang), HIGH PERFORMANCE COMPUTING - HIPC 2007, PROCEEDINGS, 4873: 185-196 2007. (abstract)
A novel force matrix transformation with optimal load-balance for 3-body potential based parallel Molecular Dynamics using atom-decomposition in a heterogeneous cluster environment, Sumanth, JV (Sumanth, J. V.); Swanson, D (Swanson, David); Jiang, H (Jiang, Hong), HIGH PERFORMANCE COMPUTING - HIPC 2007, PROCEEDINGS, 4873: 552-565 2007. (abstract)
MD simulation of effect of crystal orientation and cutting direction on nanometric cutting using AFM pin tool, Zhang, JJ (Zhang, Jun-jie); Sun, T (Sun, Tao); Yan, YD (Yan, Yong-Da); Liang, YC (Liang, Ying-Chun); Dong, S (Dong, Shen), CHINESE JOURNAL OF CHEMICAL PHYSICS, 20 (6): 619-624 DEC 2007. (DOI: 10.1088/1674-0068/20/06/619-624) (abstract)
Phase-change phenomena during electron-beam heating: Molecular dynamics simulations, Sanchez, JA (Sanchez, Jaime A.); Menguc, MP (Menguec, M. Pinar), PHYSICAL REVIEW B, 76 (22): Art. No. 224104 DEC 2007. (DOI: 10.1103/PhysRevB.76.224104) (abstract)
Interlayer structure and dynamics of alkylammonium-intercalated smectites with and without water: A molecular dynamics study, Liu, XD (Liu, Xiandong); Lu, XC (Lu, Xiancai); Wang, RC (Wang, Rucheng); Zhou, HQ (Zhou, Huiqun); Xu, SJ (Xu, Shijin), CLAYS AND CLAY MINERALS, 55 (6): 554-564 DEC 2007. (DOI: 10.1346/CCMN.2007.0550602) (abstract)
Spontaneous reorientation of bimetal multilayer nanowires, Ma, F (Ma, Fei); Ma, SL (Ma, Sheng-Li); Xu, KW (Xu, Ke-Wei); Chu, PK (Chu, Paul K.), APPLIED PHYSICS LETTERS, 91 (25): Art. No. 253114 DEC 17 2007. (DOI: 10.1063/1.2827191) (abstract)
Decoupling of exchange and persistence times in atomistic models of glass formers, Hedges, LO (Hedges, Lester O.); Maibaum, L (Maibaum, Lutz); Chandler, D (Chandler, David); Garrahan, JP (Garrahan, Juan P.), JOURNAL OF CHEMICAL PHYSICS, 127 (21): Art. No. 211101 DEC 7 2007. (abstract)
Rotational relaxation in simple chain models, Heffernan, JV (Heffernan, Julieanne V.); Budzien, J (Budzien, Joanne); Avila, F (Avila, Francisco); Dotson, TC (Dotson, Taylor C.); Aston, VJ (Aston, Victoria J.); Mccoy, JD (McCoy, John D.); Adolf, DB (Adolf, Douglas B.), JOURNAL OF CHEMICAL PHYSICS, 127 (21): Art. No. 214902 DEC 7 2007. (DOI: 10.1063/1.2798755) (abstract)
Size-dependent elastic properties of Ni nanofilms by molecular dynamics simulation, Yang, ZY (Yang, Zhenyu); Zhao, YP (Zhao, Ya-Pu), SURFACE REVIEW AND LETTERS, 14 (4): 661-665 AUG 2007. (abstract)
Molecular dynamics simulation of Ga penetration along Sigma 5 symmetric tilt grain boundaries in an Al bicrystal, Nam, HS (Nam, Ho-Seok); Srolovitz, DJ (Srolovitz, David J.), PHYSICAL REVIEW B, 76 (18): Art. No. 184114 NOV 2007. (DOI: 10.1103/PhysRevB.76.184114) (abstract)
Accurate computation of shear viscosity from equilibrium molecular dynamics simulations, Nevins, D (Nevins, D.); Spera, FJ (Spera, F. J.), MOLECULAR SIMULATION, 33 (15): 1261-1266 2007. (DOI: 10.1080/08927020701675622) (abstract)
Morphology and diffusion mechanism of platinum nanoparticles on carbon nanotube bundles, Morrow, BH (Morrow, Brian H.); Striolo, A (Striolo, Alberto), JOURNAL OF PHYSICAL CHEMISTRY C, 111 (48): 17905-17913 DEC 6 2007. (DOI: 10.1021/jp071474o) (abstract)
Dislocation-assisted grain growth in nanocrystalline copper under large deformation, Ma, XL (Ma, X. L.); Wang, HT (Wang, H. T.); Yang, W (Yang, W.), IUTAM Symposium on Mechanical Behavior and Micro-Mechanics of Nanostructured Materials, 144: 11-18 2007. (abstract)
An analysis of 10-Gigabit ethernet protocol stacks in multicore environments, Narayanaswamy, G (Narayanaswamy, G.); Balaji, P (Balaji, P.); Feng, W (Feng, W.), 15th Annual IEEE Symposium on High-Performance Interconnects, Proceedings: 109-116 2007. (DOI: 10.1109/HOTI.2007.14) (abstract)
Performance analysis and evaluation of mellanox ConnectX InfiniBand architecture with multi-core platforms, Sur, S (Sur, Sayantan); Koop, MJ (Koop, Matthew J.); Chai, L (Chai, Lei); Panda, DK (Panda, Dhabaleswar K.), 15th Annual IEEE Symposium on High-Performance Interconnects, Proceedings: 125-131 2007. (DOI: 10.1109/HOTI.2007.16) (abstract)
Segregation of particulate material using the discrete element method, Alkhaldi, H (Alkhaldi, Hashern); Eberhard, P (Eberhard, Peter), IUTAM Symposium on Computational Methods in Contact Mechanics, 3: 341-355 2007. (abstract)
The nanoindentation responses of nickel surfaces with different crystal orientations, Ju, SP (Ju, S. -P.); Wang, CT (Wang, C. -T.); Chien, CH (Chien, C. -H.); Huang, JC (Huang, J. C.); Jian, SR (Jian, S. -R.), MOLECULAR SIMULATION, 33 (11): 905-917 2007. (DOI: 10.1080/08927020701392954) (abstract)
Shock compression of monocrystalline copper: Atomistic Simulations, Cao, BY (Cao, Buyang); Bringa, EM (Bringa, Eduardo M.); Meyers, MA (Meyers, Marc Andre), METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 38A (11): 2681-2688 NOV 2007. (DOI: 10.1007/s11661-007-9248-9) (abstract)
Atomistic simulations of the plasticity behavior of shock-induced polycrystalline nickel, Srinivasan, SG (Srinivasan, S. G.); Baskes, ML (Baskes, M. L.), METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 38A (11): 2716-2720 NOV 2007. (DOI: 10.1007/s11661-007-9277-4) (abstract)
Conformation and dynamics of arylthiol self-assembled monolayers on Au(111), Dirama, TE (Dirama, Taner E.); Johnson, JA (Johnson, Joel A.), LANGMUIR, 23 (24): 12208-12216 NOV 20 2007. (DOI: 10.1021/la7015963) (abstract)
Relaxation time, diffusion, and viscosity analysis of model asphalt systems using molecular simulation, Zhang, LQ (Zhang, Liqun); Greenfield, ML (Greenfield, Michael L.), JOURNAL OF CHEMICAL PHYSICS, 127 (19): Art. No. 194502 NOV 21 2007. (DOI: 10.1063/1.2799189) (abstract)
A molecular dynamics simulation study of inclusion size effect on polymeric nanocomposites, Cho, J (Cho, J.); Sun, CT (Sun, C. T.), COMPUTATIONAL MATERIALS SCIENCE, 41 (1): 54-62 NOV 2007. (DOI: 10.1016/j.commatsci.2007.03.001) (abstract)
Molecular dynamics simulation of size-dependent structural and thermal properties of polymer nanofibers, Curgul, S (Curgul, Sezen); Van Vliet, KJ (Van Vliet, Krystyn J.); Rutledge, GC (Rutledge, Gregory C.), MACROMOLECULES, 40 (23): 8483-8489 NOV 13 2007. (DOI: 10.1021/ma0714666CCC:$37.00) (abstract)
Emergence of undulations and determination of materials properties in large-scale molecular dynamics simulation of layered double hydroxides, Thyveetil, MA (Thyveetil, Mary-Ann); Coveney, PV (Coveney, Peter V.); Suter, JL (Suter, James L.); Greenwell, HC (Greenwell, H. Chris), CHEMISTRY OF MATERIALS, 19 (23): 5510-5523 NOV 13 2007. (DOI: 10.1021/cm070923u) (abstract)
Structure and dynamics of water on aqueous barium ion and the 001 barite surface, Stack, AG (Stack, Andrew G.); Rustad, JR (Rustad, James R.), JOURNAL OF PHYSICAL CHEMISTRY C, 111 (44): 16387-16391 NOV 8 2007. (DOI: 10.1021/jp0747196) (abstract)
Molecular dynamics simulation of plastic deformation of nanotwinned copper, Cao, AJ (Cao, A. J.); Wei, YG (Wei, Y. G.), JOURNAL OF APPLIED PHYSICS, 102 (8): Art. No. 083511 OCT 15 2007. (DOI: 10.1063/1.2794884) (abstract)
Simulated thermal decomposition and detonation of nitrogen cubane by molecular dynamics, Shi, YF (Shi, Yunfeng); Brenner, DW (Brenner, Donald W.), JOURNAL OF CHEMICAL PHYSICS, 127 (13): Art. No. 134503 OCT 7 2007. (DOI: 10.1063/1.2779877) (abstract)
Nanoscale organization in room temperature ionic liquids: a coarse grained molecular dynamics simulation study, Bhargava, BL (Bhargava, B. Lokegowda); Devane, R (Devane, Russell); Klein, ML (Klein, Michael L.); Balasubramanian, S (Balasubramanian, Sundaram), SOFT MATTER, 3 (11): 1395-1400 2007. (DOI: 10.1039/b710801j) (abstract)
Activation volume and incipient plastic deformation of uniaxially-loaded gold nanowires at very high strain rates, Ma, F (Ma, F.); Ma, SL (Ma, S. L.); Xu, KW (Xu, K. W.); Chu, PK (Chu, Paul K.), NANOTECHNOLOGY, 18 (45): Art. No. 455702 NOV 14 2007. (DOI: 10.1088/0957-4484/18/45/455702) (abstract)
Atomistic simulations of homogeneous dislocation nucleation in single crystal copper, Tschopp, MA (Tschopp, M. A.); Spearot, DE (Spearot, D. E.); McDowell, DL (McDowell, D. L.), MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 15 (7): 693-709 OCT 2007. (DOI: 10.1088/0965-0393/15/7/001) (abstract)
Application of Ewald summations to long-range dispersion forces, in't Veld, PJ (in't Veld, Pieter J.); Ismail, AE (Ismail, Ahmed E.); Grest, GS (Grest, Gary S.), JOURNAL OF CHEMICAL PHYSICS, 127 (14): Art. No. 144711 OCT 14 2007. (DOI: 10.1063/1.2770730) (abstract)
Molecular dynamics study of equilibrium concentration profiles and the gradient energy coefficient in Cu-Pb nanodroplets, Hoyt, JJ (Hoyt, J. J.), PHYSICAL REVIEW B, 76 (9): Art. No. 094102 SEP 2007. (DOI: 10.1103/PhysRevB.76.094102) (abstract)
A dynamical systems approach to mixing and segregation of granular materials in tumblers, Meier, SW (Meier, Steven W.); Lueptow, RM (Lueptow, Richard M.); Ottino, JM (Ottino, Julio M.), ADVANCES IN PHYSICS, 56 (5): 757-827 2007. (DOI: 10.1080/00018730701611677) (abstract)
Fracture resistance of nanocrystalline Ni, Farkas, D (Farkas, D.), METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 38A (13): 2168-2173 SEP 2007. (DOI: 10.1007/s11661-007-9180-z) (abstract)
Structure of poly(dialkylsiloxane) melts: Comparisons of wide-angle X-ray scattering, molecular dynamics simulations, and integral equation theory, Habenschuss, A (Habenschuss, Anton); Tsige, M (Tsige, Mesfin); Curro, JG (Curro, John G.); Grest, GS (Grest, Gary S.); Nath, SK (Nath, Shyamal K.), MACROMOLECULES, 40 (19): 7036-7043 SEP 18 2007. (DOI: 10.1021/ma0702290) (abstract)
Mechanical response of freestanding Au nanopillars under compression, Zepeda-Ruiz, LA (Zepeda-Ruiz, Luis A.); Sadigh, B (Sadigh, Babak); Biener, J (Biener, Juergen); Hodge, AM (Hodge, Andrea M.); Hamza, AV (Hamza, Alex V.), APPLIED PHYSICS LETTERS, 91 (10): Art. No. 101907 SEP 3 2007. (DOI: 10.1063/1.2778761) (abstract)
Designing synthetic vesicles that engulf nanoscopic particles, Smith, KA (Smith, Kurt A.); Jasnow, D (Jasnow, David); Balazs, AC (Balazs, Anna C.), JOURNAL OF CHEMICAL PHYSICS, 127 (8): Art. No. 084703 AUG 28 2007. (DOI: 10.1063/1.2766953) (abstract)
Atomic-level view of inelastic deformation in a shock loaded molecular crystal, Jaramillo, E (Jaramillo, Eugenio); Sewell, TD (Sewell, Thomas D.); Strachan, A (Strachan, Alejandro), PHYSICAL REVIEW B, 76 (6): Art. No. 064112 AUG 2007. (DOI: 10.1103/PhysRevB.76.064112) (abstract)
Static and dynamic properties of polymer brushes at moderate and high grafting densities: A molecular dynamics study, He, GL (He, Gui-Li); Merlitz, H (Merlitz, Holger); Sommer, JU (Sommer, Jens-Uwe); Wu, CX (Wu, Chen-Xu), MACROMOLECULES, 40 (18): 6721-6730 SEP 4 2007. (DOI: 10.1021/ma0709831) (abstract)
Structure and dynamics of water near the interface with oligo(ethylene oxide) self-assembled monolayers, Ismail, AE (Ismail, Ahmed E.); Grest, GS (Grest, Gary S.); Stevens, MJ (Stevens, Mark J.), LANGMUIR, 23 (16): 8508-8514 JUL 31 2007. (DOI: 10.1021/la700829r) (abstract)
Atomistic simulations of crack nucleation and intergranular fracture in bulk nanocrystalline nickel, Cao, AJ (Cao, Ajing); Wei, YG (Wei, Yueguang), PHYSICAL REVIEW B, 76 (2): Art. No. 024113 JUL 2007. (DOI: 10.1103/PhysRevB.76.024113) (abstract)
Structures and energies of Sigma 3 asymmetric tilt grain boundaries in copper and aluminium, Tschopp, MA (Tschopp, M. A.); McDowell, DL (McDowell, D. L.), PHILOSOPHICAL MAGAZINE, 87 (22): 3147-3173 2007. (DOI: 10.1080/14786430701255895) (abstract)
A micromechanical continuum model for the tensile behavior of shape memory metal nanowires, Liang, WW (Liang, Wuwei); Srolovitz, DJ (Srolovitz, David J.); Zhou, M (Zhou, Min), JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 55 (8): 1729-1761 AUG 2007. (DOI: 10.1016/j.jmps.2007.01.001) (abstract)
Kinetic coefficient of steps at the Si(111) crystal-melt interface from molecular dynamics simulations, Buta, D (Buta, Dorel); Asta, M (Asta, Mark); Hoyt, JJ (Hoyt, Jeffrey J.), JOURNAL OF CHEMICAL PHYSICS, 127 (7): Art. No. 074703 AUG 21 2007. (DOI: 10.1063/1.2754682) (abstract)
Surface melting of superheated crystals. Atomistic simulation study, Kuksin, AY (Kuksin, A. Yu.); Norman, GE (Norman, G. E.); Stegailov, VV (Stegailov, V. V.); Yanilkin, AV (Yanilkin, A. V.), COMPUTER PHYSICS COMMUNICATIONS, 177 (1-2): 34-37 JUL 2007. (DOI: 10.1016/j.cpc.2007.02.073) (abstract)
A fine grained parallel smooth particle mesh Ewald algorithm for biophysical simulation studies: Application to the 6-D torus QCDOC supercomputer, Fang, B (Fang, Bin); Martyna, G (Martyna, Glenn); Deng, YF (Deng, Yuefan), COMPUTER PHYSICS COMMUNICATIONS, 177 (4): 362-377 AUG 15 2007. (DOI: 10.1016/j.cpc.2007.01.011) (abstract)
An efficient parallel implementation of the smooth particle mesh Ewald method for molecular dynamics simulations, Oh, KJ (Oh, Kwang Jin); Deng, Y (Deng, Yuefan), COMPUTER PHYSICS COMMUNICATIONS, 177 (5): 426-431 SEP 1 2007. (DOI: 10.1016/j.cpc.2007.05.005) (abstract)
Structural transformations in single-crystal iron during shock-wave compression and tension: Molecular dynamics simulation, Stegailov, VV (Stegailov, V. V.); Yanilkin, AV (Yanilkin, A. V.), JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS, 104 (6): 928-935 JUN 2007. (DOI: 10.1134/S1063776107060106) (abstract)
Effect of particle size on melting of aluminum at nano scales, Puri, P (Puri, Puneesh); Yang, V (Yang, Vigor), JOURNAL OF PHYSICAL CHEMISTRY C, 111 (32): 11776-11783 AUG 16 2007. (DOI: 10.1021/jp0724774) (abstract)
Charge inversion of divalent ionic solutions in silica channels, Lorenz, CD (Lorenz, Christian D.); Travesset, A (Travesset, Alex), PHYSICAL REVIEW E, 75 (6): Art. No. 061202 Part 1 JUN 2007. (DOI: 10.1103/PhysRevE.75.061202) (abstract)
Strengthening in gold nanopillars with nanoscale twins, Afanasyev, KA (Afanasyev, Konstantin A.); Sansoz, F (Sansoz, Frederic), NANO LETTERS, 7 (7): 2056-2062 JUL 2007. (DOI: 10.1021/nl070959l) (abstract)
Segue between favorable and unfavorable solvation, Maibaum, L (Maibaum, Lutz); Chandler, D (Chandler, David), JOURNAL OF PHYSICAL CHEMISTRY B, 111 (30): 9025-9030 AUG 2 2007. (DOI: 10.1021/jp072266z) (abstract)
Vitrification of a monatomic metallic liquid, Bhat, MH (Bhat, M. H.); Molinero, V (Molinero, V.); Soignard, E (Soignard, E.); Solomon, VC (Solomon, V. C.); Sastry, S (Sastry, S.); Yarger, JL (Yarger, J. L.); Angell, CA (Angell, C. A.), NATURE, 448 (7155): 787-U3 AUG 16 2007. (DOI: 10.1038/nature06044) (abstract)
Molecular nanomechanics of nascent bone: fibrillar toughening by mineralization, Buehler, MJ (Buehler, Markus J.), NANOTECHNOLOGY, 18 (29): Art. No. 295102 JUL 25 2007. (DOI: 10.1088/0957-4484/18/29/295102) (abstract)
The coupled effects of geometry and surface orientation on the mechanical properties of metal nanowires, Ji, CJ (Ji, Changjiang); Park, HS (Park, Harold S.), NANOTECHNOLOGY, 18 (30): Art. No. 305704 AUG 1 2007. (DOI: 10.1088/0957-4484/18/30/305704) (abstract)
Slip length and contact angle over hydrophobic surfaces, Voronov, RS (Voronov, Roman S.); Papavassiliou, DV (Papavassiliou, Dimitrios V.); Lee, LL (Lee, Lloyd L.), CHEMICAL PHYSICS LETTERS, 441 (4-6): 273-276 JUN 25 2007. (DOI: 10.1016/j.cplett.2007.05.013) (abstract)
Structure and free volume of < 110 > symmetric tilt grain boundaries with the E structural unit, Tschopp, MA (Tschopp, M. A.); Tucker, GJ (Tucker, G. J.); McDowell, DL (McDowell, D. L.), ACTA MATERIALIA, 55 (11): 3959-3969 JUN 2007. (DOI: 10.1016/j.actamat.2007.03.012) (abstract)
Using the GA and TAO toolkits for solving large-scale optimization problems on parallel computers, Benson, S (Benson, Steven); Krishnan, M (Krishnan, Manojkumar); Mcinnes, L (Mcinnes, Lois); Nieplocha, J (Nieplocha, Jarek); Sarich, J (Sarich, Jason), ACM TRANSACTIONS ON MATHEMATICAL SOFTWARE, 33 (2): Art. No. 11 2007. (DOI: 10.1145/1236463.1236466) (abstract)
"Effective" negative surface tension: A property of coated nanoaerosols relevant to the atmosphere, Chakraborty, P (Chakraborty, Purnendu); Zachariah, MR (Zachariah, Michael R.), JOURNAL OF PHYSICAL CHEMISTRY A, 111 (25): 5459-5464 JUN 28 2007. (DOI: 10.1021/jp070226p) (abstract)
Molecular dynamics simulations of coherent optical photon emission from shock waves in crystals, Reed, EJ (Reed, Evan J.); Soljacic, M (Soljacic, Marin); Gee, R (Gee, Richard); Joannopoulos, JD (Joannopoulos, J. D.), PHYSICAL REVIEW B, 75 (17): Art. No. 174302 MAY 2007. (DOI: 10.1103/PhysRevB.75.174302) (abstract)
Annealing twins in nanocrystalline fcc metals: A molecular dynamics simulation, Farkas, D (Farkas, Diana); Bringa, E (Bringa, Eduardo); Caro, A (Caro, Alfredo), PHYSICAL REVIEW B, 75 (18): Art. No. 184111 MAY 2007. (DOI: 10.1103/PhysRevB.75.184111) (abstract)
The effect of defects on the mechanical behavior of silver shape memory nanowires, Ji, CJ (Ji, Changjiang); Park, HS (Park, Harold S.), JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 4 (3): 578-587 MAY 2007. (abstract)
Entropic elasticity controls nanomechanics of single tropocollagen molecules, Buehler, MJ (Buehler, Markus J.); Wong, SY (Wong, Sophie Y.), BIOPHYSICAL JOURNAL, 93 (1): 37-43 JUL 2007. (DOI: 10.1529/biophysj.106.102616) (abstract)
Surface composition effects on martensitic phase transformations in nickel aluminium nanowires, Park, HS (Park, H. S.); Laohom, V (Laohom, V.), PHILOSOPHICAL MAGAZINE, 87 (14-15): 2159-2168 2007. (DOI: 10.1080/14786430701199655) (abstract)
Discovery, characterization and modelling of novel shape memory behaviour of fcc metal nanowires, Liang, W (Liang, W.); Zhou, M (Zhou, M.), PHILOSOPHICAL MAGAZINE, 87 (14-15): 2191-2220 2007. (DOI: 10.1080/14786430701280943) (abstract)
Tension-compression asymmetry and size effects in nanocrystalline Ni nanowires, Monk, J (Monk, J.); Farkas, D (Farkas, D.), PHILOSOPHICAL MAGAZINE, 87 (14-15): 2233-2244 2007. (DOI: 10.1080/14786430701361404) (abstract)
Performance of a parallel molecular dynamics program for computation of thermal properties, Sun, L (Sun, Lin); Le, C (Le, Chinh); Saied, F (Saied, Faisal); Murthy, JY (Murthy, Jayathi Y.), NUMERICAL HEAT TRANSFER PART B-FUNDAMENTALS, 51 (4): 315-331 2007. (DOI: 10.1080/10407790601144748) (abstract)
On the memory access patterns of supercomputer applications: Benchmark selection and its implications, Murphy, RC (Murphy, Richard C.); Kogge, PM (Kogge, Peter M.), IEEE TRANSACTIONS ON COMPUTERS, 56 (7): 937-945 JUL 2007. (DOI: 10.1109/TC.2007.1039) (abstract)
Analyzing properties of model asphalts using molecular simulation, Zhang, LQ (Zhang, Liqun); Greenfield, ML (Greenfield, Michael L.), ENERGY & FUELS, 21 (3): 1712-1716 MAY-JUN 2007. (DOI: 10.1021/ef060658j) (abstract)
Atomistic simulations of the interaction between lipid bilayers and substrates, Heine, DR (Heine, D. R.); Rammohan, AR (Rammohan, A. R.); Balakrishnan, J (Balakrishnan, J.), MOLECULAR SIMULATION, 33 (4-5): 391-397 APR 15 2007. (DOI: 10.1080/08927020601154124) (abstract)
Molecular simulations of DNA transport in solution, Payne, CM (Payne, C. M.); Zhao, X (Zhao, X.); Cummings, PT (Cummings, P. T.), MOLECULAR SIMULATION, 33 (4-5): 399-403 APR 15 2007. (DOI: 10.1080/08927020601154355) (abstract)
Molecular flexibility effects upon liquid dynamics, Heffernan, JV (Heffernan, Julieanne V.); Budzien, J (Budzien, Joanne); Wilson, AT (Wilson, Aaron T.); Baca, RJ (Baca, Robert J.); Aston, VJ (Aston, Victoria J.); Avila, F (Avila, Francisco); Mccoy, JD (McCoy, John D.); Adolf, DB (Adolf, Douglas B.), JOURNAL OF CHEMICAL PHYSICS, 126 (18): Art. No. 184904 MAY 14 2007. (DOI: 10.1063/1.2730502) (abstract)
Large-scale molecular dynamics study of montmorillonite clay: Emergence of undulatory fluctuations and determination of material properties, Suter, JL (Suter, James L.); Coveney, PV (Coveney, Peter V.); Greenwell, HC (Greenwell, H. Chris); Thyveetil, MA (Thyveetil, Mary-Ann), JOURNAL OF PHYSICAL CHEMISTRY C, 111 (23): 8248-8259 JUN 14 2007. (DOI: 10.1021/jp070294b) (abstract)
Ion-specific anomalous electrokinetic effects in hydrophobic nanochannels, Huang, DM (Huang, David M.); Cottin-Bizonne, C (Cottin-Bizonne, Cecile); Ybert, C (Ybert, Christophe); Bocquet, L (Bocquet, Lyderic), PHYSICAL REVIEW LETTERS, 98 (17): Art. No. 177801 APR 27 2007. (DOI: 10.1103/PhysRevLett.98.177801) (abstract)
Many-body potential for point defect clusters in Fe-C alloys, Lau, TT (Lau, Timothy T.); Foerst, CJ (Foerst, Clemens J.); Lin, X (Lin, Xi); Gale, JD (Gale, Julian D.); Yip, S (Yip, Sidney); Van Vliet, KJ (Van Vliet, Krystyn J.), PHYSICAL REVIEW LETTERS, 98 (21): Art. No. 215501 MAY 25 2007. (DOI: 10.1103/PhysRevLett.98.215501) (abstract)
Local dynamics and primitive path analysis for a model polymer melt near a surface, Vladkov, M (Vladkov, Mihail); Barrat, JL (Barrat, Jean-Louis), MACROMOLECULES, 40 (10): 3797-3804 MAY 15 2007. (DOI: 10.1021/ma062607r) (abstract)
Molecular dynamics investigation of adhesion between TATB surfaces and amorphous fluoropolymers, Gee, RH (Gee, Richard H.); Maiti, A (Maiti, Amitesh); Bastea, S (Bastea, Sorin); Fried, LE (Fried, Laurence E.), MACROMOLECULES, 40 (9): 3422-3428 MAY 1 2007. (DOI: 10.1021/ma0702501) (abstract)
Stabilizing nanocrystalline materials with dopants, Millett, PC (Millett, Paul C.); Selvam, RP (Selvam, R. Panneer); Saxena, A (Saxena, Ashok), ACTA MATERIALIA, 55 (7): 2329-2336 APR 2007. (DOI: 10.1016/j.actamat.2006.11.028) (abstract)
Linear grain growth kinetics and rotation in nanocrystalline Ni, Farkas, D (Farkas, Diana); Mohanty, S (Mohanty, Som); Monk, J (Monk, Joshua), PHYSICAL REVIEW LETTERS, 98 (16): Art. No. 165502 APR 20 2007. (DOI: 10.1103/PhysRevLett.98.165502) (abstract)
Molecular dynamics modeling of ion adsorption to the basal surfaces of kaolinite, Vasconcelos, IF (Vasconcelos, Igor F.); Bunker, BA (Bunker, Bruce A.); Cygan, RT (Cygan, Randall T.), JOURNAL OF PHYSICAL CHEMISTRY C, 111 (18): 6753-6762 MAY 10 2007. (DOI: 10.1021/jp065687+) (abstract)
Twin nucleation mechanisms at a crack tip in an hcp material: Molecular simulation, Kucherov, L (Kucherov, L.); Tadmor, EB (Tadmor, E. B.), ACTA MATERIALIA, 55 (6): 2065-2074 APR 2007. (DOI: 10.1016/j.actamat.2006.10.056) (abstract)
Atomistic underpinnings for orientation selection in alloy dendritic growth, Becker, CA (Becker, C. A.); Olmsted, D (Olmsted, D.); Asta, M (Asta, M.); Hoyt, JJ (Hoyt, J. J.); Foiles, SM (Foiles, S. M.), PHYSICAL REVIEW LETTERS, 98 (12): Art. No. 125701 MAR 23 2007. (DOI: 10.1103/PhysRevLett.98.125701) (abstract)
Molecular orientation in model asphalts using molecular simulation, Zhang, LQ (Zhang, Liqun); Greenfield, ML (Greenfield, Michael L.), ENERGY & FUELS, 21 (2): 1102-1111 MAR-APR 2007. (DOI: 10.1021/ef060449z) (abstract)
Tension-compression asymmetry in homogeneous dislocation nucleation in single crystal copper, Tschopp, MA (Tschopp, M. A.); McDowell, DL (McDowell, D. L.), APPLIED PHYSICS LETTERS, 90 (12): Art. No. 121916 MAR 19 2007. (DOI: 10.1063/1.2715137) (abstract)
Structures and transport properties of hydrated water-soluble dendrimer-grafted polymer membranes for application to polymer electrolyte membrane fuel cells: Classical molecular dynamics approach, Jang, SS (Jang, Seung Soon); Goddard, WA (Goddard, William A., III), JOURNAL OF PHYSICAL CHEMISTRY C, 111 (6): 2759-2769 FEB 15 2007. (DOI: 10.1021/jp066014u) (abstract)
Electrowetting at the nanoscale, Daub, CD (Daub, Christopher D.); Bratko, D (Bratko, Dusan); Leung, K (Leung, Kevin); Luzar, A (Luzar, Alenka), JOURNAL OF PHYSICAL CHEMISTRY C, 111 (2): 505-509 JAN 18 2007. (DOI: 10.1021/jp067395e) (abstract)
The application hosting environment: Lightweight middleware for grid-based computational science, Coveney, PV (Coveney, P. V.); Saksena, RS (Saksena, R. S.); Zasada, SJ (Zasada, S. J.); McKeown, M (McKeown, M.); Pickles, S (Pickles, S.), COMPUTER PHYSICS COMMUNICATIONS, 176 (6): 406-418 MAR 15 2007. (DOI: 10.1016/j.cpc.2006.11.011) (abstract)
The use of processor groups in molecular dynamics simulations to sample free-energy states, Palmer, B (Palmer, Bruce); Kathmann, S (Kathmann, Shawn); Krishnan, M (Krishnan, Manojkumar); Tipparaju, V (Tipparaju, Vinod); Nieplocha, J (Nieplocha, Jarek), JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 3 (2): 583-592 MAR-APR 2007. (DOI: 10.1021/ct600260u) (abstract)
Segmental and chain dynamics of isotactic polypropylene melts, Logotheti, GE (Logotheti, Georgia Evangelia); Theodorou, DN (Theodorou, Doros N.), MACROMOLECULES, 40 (6): 2235-2245 MAR 20 2007. (DOI: 10.1021/ma062234u) (abstract)
Atomistic simulations of shock induced microstructural evolution and spallation in single crystal nickel, Srinivasan, SG (Srinivasan, S. G.); Baskes, MI (Baskes, M. I.); Wagner, GJ (Wagner, G. J.), JOURNAL OF APPLIED PHYSICS, 101 (4): Art. No. 043504 FEB 15 2007. (DOI: 10.1063/1.2423084) (abstract)
Mechanical and transport properties of the poly(ethylene oxide)-poly(acrylic acid) double network hydrogel from molecular dynamic simulations, Jang, SS (Jang, Seung Soon); Goddard, WA (Goddard, William A., III); Kalani, MYS (Kalani, M. Yashar S.), JOURNAL OF PHYSICAL CHEMISTRY B, 111 (7): 1729-1737 FEB 22 2007. (DOI: 10.1021/jp0656330) (abstract)
Strain-induced grain growth and rotation in nickel nanowires, Monk, J (Monk, Joshua); Farkas, D (Farkas, Diana), PHYSICAL REVIEW B, 75 (4): Art. No. 045414 JAN 2007. (DOI: 10.1103/PhysRevB.75.045414) (abstract)
How a small change in retinal leads to G-protein activation: Initial events suggested by molecular dynamics calculations, Crozier, PS (Crozier, Paul S.); Stevens, MJ (Stevens, Mark J.); Woolf, TB (Woolf, Thomas B.), PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, 66 (3): 559-574 FEB 15 2007. (DOI: 10.1002/prot.21175) (abstract)
Long-range interactions and parallel scalability in molecular simulations, Patra, M (Patra, Michael); Hyvonen, MT (Hyvonen, Marja T.); Falck, E (Falck, Emma); Sabouri-Ghomi, M (Sabouri-Ghomi, Mohsen); Vattulainen, I (Vattulainen, Ilpo); Karttunen, M (Karttunen, Mikko), COMPUTER PHYSICS COMMUNICATIONS, 176 (1): 14-22 JAN 1 2007. (DOI: 10.1016/j.cpc.2006.07.017) (abstract)
An efficient parallelization scheme for molecular dynamics simulations with many-body, flexible, polarizable empirical potentials: application to water, Fanourgakis, GS (Fanourgakis, George S.); Tipparaju, V (Tipparaju, Vinod); Nieplocha, J (Nieplocha, Jarek); Xantheas, SS (Xantheas, Sotiris S.), THEORETICAL CHEMISTRY ACCOUNTS, 117 (1): 73-84 JAN 2007. (DOI: 10.1007/s00214-006-0145-x) (abstract)
Molecular dynamics simulations of polymer networks undergoing sequential cross-linking and scission reactions, Rottach, DR (Rottach, Dana R.); Curro, JG (Curro, John G.); Budzien, J (Budzien, Joanne); Grest, GS (Grest, Gary S.); Svaneborg, C (Svaneborg, Carsten); Everaers, R (Everaers, Ralf), MACROMOLECULES, 40 (1): 131-139 JAN 9 2007. (DOI: 10.1021/ma0621391) (abstract)
Parallel computation of large-scale molecular dynamics simulations, Kwon, S (Kwon, Sungjin); Lee, Y (Lee, Youngmin); Im, S (Im, Seyoung), Experimental Mechanics in Nano and Biotechnology, Pts 1 and 2, 326-328: 341-344 Part 1-2 2006. (abstract)
Langevin dynamics study of polymer translocation through a nanopore, Guo, L (Guo, L.); Luijten, E (Luijten, E.), Computer Simulation Studies in Condensed-Matter Physics XVIII, 105: 159-164 2006. (abstract)
Parallelization algorithms for three-body interactions in Molecular Dynamics simulation, Li, JH (Li, Jianhui); Zhou, ZW (Zhou, Zhongwu); Sadus, RJ (Sadus, Richard J.), Parallel and Distributed Processing and Applications, 4330: 374-382 2006. (abstract)
Loop-level profiling and analysis of DoD applications using TAU, Moore, S (Moore, Shirley); Cronk, D (Cronk, David); Shende, S (Shende, Sarneer); Malony, A (Malony, Allen), Proceedings of the HPCMP Users Group Conference 2006: 378-383 2006. (abstract)
A lightweight application hosting environment for grid computing, Coveney, PV (Coveney, P. V.); Sadiq, SK (Sadiq, S. K.); Saksena, RS (Saksena, R. S.); Thyveetil, J (Thyveetil, Jm.); Zasada, SJ (Zasada, S. J.); Mc Keown, M (Mc Keown, M.); Pickles, S (Pickles, S.), Proceedings of the UK e-Science All Hands Meeting 2006: 217-224 2006. (abstract)
A thermodynamic understanding of clay-swelling inhibition of interlayer potassium ion, Liu, XD (Liu, Xiandong); Lu, XC (Lu, Xiancai), GEOCHIMICA ET COSMOCHIMICA ACTA, 70 (18): A365-A365 Suppl. S AUG-SEP 2006. (DOI: 10.1016/j.gca.2006.06.739) (abstract)
Atomistic simulations of the mechanical behavior of fivefold twinned nanowires, Cao, AJ (Cao, Ajing); Wei, YG (Wei, Yueguang), PHYSICAL REVIEW B, 74 (21): Art. No. 214108 DEC 2006. (DOI: 10.1103/PhysRevB.74.214108) (abstract)
Modified force decomposition algorithms for calculating three-body interactions via molecular dynamics, Li, JH (Li, Jianhui); Zhou, ZW (Zhou, Zhongwu); Sadus, RJ (Sadus, Richard J.), COMPUTER PHYSICS COMMUNICATIONS, 175 (11-12): 683-691 DEC 2006. (DOI: 10.1016/j.cpc.2006.06.011) (abstract)
Molecular simulation of fluids with short range potentials, Bernreuther, M (Bernreuther, Martin); Vrabec, J (Vrabec, Jadran), High Performance Computing on Vector Systems: 187-195 2006. (abstract)
Multi-scale rule-of-mixtures model of carbon Nanotube/Carbon Fiber/Epoxy lamina, Frankland, SJV (Frankland, S. J. V.); Riddick, JC (Riddick, J. C.); Gates, TS (Gates, T. S.), Degradation Processes in Nanostructured Materials, 887: 61-70 2006. (abstract)
A cyclic force decomposition algorithm for parallelising three-body interactions in molecular dynamics simulations, Li, JH (Li, Jianhui); Zhou, ZW (Zhou, Zhongwu); Sadus, RJ (Sadus, Richard. J.), First International Multi-Symposiums on Computer and Computational Sciences (IMSCCS 2006), Proceedings, Vol 1: 338-343 2006. (abstract)
High performance multiscale simulation or crack propagation, Anciaux, G (Anciaux, Guillaume); Coulaud, O (Coulaud, Olivier); Roman, J (Roman, Jean), 2006 International Conference on Parallel Processing Workshops, Proceedings: 473-480 2006. (abstract)
Computational challenges for modeling and simulating biomacromolecular assemblies, Uberbacher, E (Uberbacher, Ed); LoCascio, P (LoCascio, Philip); Passovets, S (Passovets, Sergey); Ghattyvenkatakrishna, P (Ghattyvenkatakrishna, Pavan); Agarwal, P (Agarwal, Pratul); Arnold, N (Arnold, Nikita); Bordner, A (Bordner, Andrew); Gorin, A (Gorin, Andrey), SCIDAC 2006: SCIENTIFIC DISCOVERY THROUGH ADVANCED COMPUTING, 46: 311-315 2006. (DOI: 10.1088/1742-6596/46/1/043) (abstract)
Biomolecular simulations on petascale: promises and challenges, Agarwal, PK (Agarwal, Pratul K.); Alam, SR (Alam, Sadaf R.), SciDAC 2006: Scientific Discovery Through Advanced Computing, 46: 327-333 2006. (DOI: 10.1088/1742-6596/46/1/046) (abstract)
Large-scale simulations of the ribosome: a new landmark in computational biology, Sanbonmatsu, KY (Sanbonmatsu, K. Y.); Tung, CS (Tung, C. -S.), SciDAC 2006: Scientific Discovery Through Advanced Computing, 46: 334-342 2006. (DOI: 10.1088/1742-6596/46/1/047) (abstract)
Lessons learned building a general purpose cluster for space mission applications, Davis, B (Davis, Brooks); AuYeung, M (AuYeung, Michael); Clark, M (Clark, Matt); Lee, C (Lee, Craig); Thomas, M (Thomas, Mark); Palko, J (Palko, James); Varney, R (Varney, Robert), SMC-IT 2006: 2nd IEEE International Conference on Space Mission Challenges for Information Technology, Proceedings: 226-234 2006. (abstract)
General continuum boundary conditions for miscible binary fluids from molecular dynamics simulations, Denniston, C (Denniston, Colin); Robbins, MO (Robbins, Mark O.), JOURNAL OF CHEMICAL PHYSICS, 125 (21): Art. No. 214102 DEC 7 2006. (DOI: 10.1063/1.2390708) (abstract)
Biological and synthetic membranes: What can be learned from a coarse-grained description?, Muller, M (Mueller, Marcus); Katsov, K (Katsov, Kirill); Schick, M (Schick, Michael), PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS, 434 (5-6): 113-176 NOV 2006. (DOI: 10.1016/j.physrep.2006.08.003) (abstract)
Liquid friction on charged surfaces: From hydrodynamic slippage to electrokinetics, Joly, L (Joly, Laurent); Ybert, C (Ybert, Christophe); Trizac, E (Trizac, Emmanuel); Bocquet, L (Bocquet, Lyderic), JOURNAL OF CHEMICAL PHYSICS, 125 (20): Art. No. 204716 NOV 28 2006. (DOI: 10.1063/1.2397677) (abstract)
Multiscale simulation of nanoindentation using the generalized interpolation material point (GIMP) method, dislocation dynamics (DD) and molecular dynamics (MD), Ma, J (Ma, Jin); Liu, Y (Liu, Yang); Lu, HB (Lu, Hongbing); Komanduri, R (Komanduri, Ranga), CMES-COMPUTER MODELING IN ENGINEERING & SCIENCES, 16 (1): 41-55 NOV 2006. (abstract)
Structure of strongly charged polyelectrolyte solutions, Donley, JP (Donley, James P.); Heine, DR (Heine, David R.), MACROMOLECULES, 39 (24): 8467-8472 NOV 28 2006. (DOI: 10.1021/ma0607012) (abstract)
Atomistic simulations of Langmuir monolayer collapse, Lorenz, CD (Lorenz, Christian D.); Travesset, A (Travesset, Alex), LANGMUIR, 22 (24): 10016-10024 NOV 21 2006. (DOI: 10.1021/la061868r) (abstract)
Multiscale modeling of two-dimensional contacts, Luan, BQ (Luan, B. Q.); Hyun, S (Hyun, S.); Molinari, JF (Molinari, J. F.); Bernstein, N (Bernstein, N.); Robbins, MO (Robbins, Mark O.), PHYSICAL REVIEW E, 74 (4): Art. No. 046710 Part 2 OCT 2006. (DOI: 10.1103/PhysRevE.74.046710) (abstract)
Mesoscale modeling of mechanics of carbon nanotubes: Self-assembly, self-folding, and fracture, Buehler, MJ (Buehler, Markus J.), JOURNAL OF MATERIALS RESEARCH, 21 (11): 2855-2869 NOV 2006. (DOI: 10.1557/JMR.2006.0347) (abstract)
Geometric effects on the inelastic deformation of metal nanowires, Ji, CJ (Ji, Changjiang); Park, HS (Park, Harold S.), APPLIED PHYSICS LETTERS, 89 (18): Art. No. 181916 OCT 30 2006. (DOI: 10.1063/1.2372748) (abstract)
Fast multipole methods for particle dynamics, Kurzak, J (Kurzak, J.); Pettitt, BM (Pettitt, B. M.), MOLECULAR SIMULATION, 32 (10-11): 775-790 AUG-SEP 2006. (DOI: 10.1080/08927020600991161) (abstract)
Multiscale diffusion Monte Carlo simulation of epitaxial growth, Chou, CC (Chou, Chuan-Chih); Falk, ML (Falk, Michael L.), JOURNAL OF COMPUTATIONAL PHYSICS, 217 (2): 519-529 SEP 20 2006. (DOI: 10.1016/j.jcp.2006.01.012) (abstract)
Salt-induced collapse and reexpansion of highly charged flexible polyelectrolytes, Hsiao, PY (Hsiao, Pai-Yi); Luijten, E (Luijten, Erik), PHYSICAL REVIEW LETTERS, 97 (14): Art. No. 148301 OCT 6 2006. (DOI: 10.1103/PhysRevLett.97.148301) (abstract)
A thermodynamic understanding of clay-swelling inhibition by potassium ions, Liu, XD (Liu, Xian-Dong); Lu, XC (Lu, Xian-Cai), ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 45 (38): 6300-6303 2006. (DOI: 10.1002/anie.200601740) (abstract)
Multiscale simulation using generalized interpolation material point (GIMP) method and molecular dynamics (MD), Ma, J (Ma, J.); Lu, H (Lu, H.); Wang, B (Wang, B.); Hornung, R (Hornung, R.); Wissink, A (Wissink, A.); Komanduri, R (Komanduri, R.), CMES-COMPUTER MODELING IN ENGINEERING & SCIENCES, 14 (2): 101-117 AUG 2006. (abstract)
Contact of single asperities with varying adhesion: Comparing continuum mechanics to atomistic simulations, Luan, BQ (Luan, Binquan); Robbins, MO (Robbins, Mark O.), PHYSICAL REVIEW E, 74 (2): Art. No. 026111 Part 2 AUG 2006. (DOI: 10.1103/PhysRevE.74.026111) (abstract)
Nature designs tough collagen: Explaining the nanostructure of collagen fibrils, Buehler, MJ (Buehler, Markus J.), PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 103 (33): 12285-12290 AUG 15 2006. (DOI: 10.1073/pnas.0603216103) (abstract)
Modeling of interfacial modification effects on thermal conductivity of carbon nanotube composites, Clancy, TC (Clancy, Thomas C.); Gates, TS (Gates, Thomas S.), POLYMER, 47 (16): 5990-5996 JUL 26 2006. (DOI: 10.1016/j.polymer.2006.05.062) (abstract)
Inhomogeneous elastic response of silica glass, Leonforte, F (Leonforte, F.); Tanguy, A (Tanguy, A.); Wittmer, JP (Wittmer, J. P.); Barrat, JL (Barrat, J. -L.), PHYSICAL REVIEW LETTERS, 97 (5): Art. No. 05501 AUG 4 2006. (DOI: 10.1103/PhysRevLett.97.055501) (abstract)
Moving dislocations in disordered alloys: Connecting continuum and discrete models with atomistic simulations, Marian, J (Marian, J.); Caro, A (Caro, A.), PHYSICAL REVIEW B, 74 (2): Art. No. 024113 JUL 2006. (DOI: 10.1103/PhysRevB.74.024113) (abstract)
Permanent set of cross-linking networks: Comparison of theory with molecular dynamics simulations, Rottach, DR (Rottach, Dana R.); Curro, JG (Curro, John G.); Budzien, J (Budzien, Joanne); Grest, GS (Grest, Gary S.); Svaneborg, C (Svaneborg, Carsten); Everaers, R (Everaers, Ralf), MACROMOLECULES, 39 (16): 5521-5530 AUG 8 2006. (DOI: 10.1021/ma060767x) (abstract)
Atomistic and continuum modeling of mechanical properties of collagen: Elasticity, fracture, and self-assembly, Buehler, MJ (Buehler, Markus J.), JOURNAL OF MATERIALS RESEARCH, 21 (8): 1947-1961 AUG 2006. (DOI: 10.1557/JMR.2006.0236) (abstract)
Deformation of FCC nanowires by twinning and slip, Park, HS (Park, Harold S.); Gall, K (Gall, Ken); Zimmerman, JA (Zimmerman, Jonathan A.), JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 54 (9): 1862-1881 SEP 2006. (DOI: 10.1016/j.jmps.2006.03.006) (abstract)
Learning by doing: Software projects in CSE education, Bernreuther, M (Bernreuther, Martin); Bungartz, HJ (Bungartz, Hans-Joachim), COMPUTATIONAL SCIENCE - ICCS 2006, PT 2, PROCEEDINGS, 3992: 161-168 2006. (abstract)
Computation of grain boundary stiffness and mobility from boundary fluctuations, Foiles, SM (Foiles, Stephen M.); Hoyt, JJ (Hoyt, J. J.), ACTA MATERIALIA, 54 (12): 3351-3357 JUL 2006. (DOI: 10.1016/j.actamat.2006.03.037) (abstract)
Capillary waves at the liquid-vapor interface and the surface tension of water, Ismail, AE (Ismail, Ahmed E.); Grest, GS (Grest, Gary S.); Stevens, MJ (Stevens, Mark J.), JOURNAL OF CHEMICAL PHYSICS, 125 (1): Art. No. 014702 JUL 1 2006. (DOI: 10.1063/1.2209240) (abstract)
Parallelization and performance tuning of molecular dynamics code with OpenMP, Bai, SR (Bai, Shu-ren); Ran, LP (Ran, Li-ping); Lu, KL (Lu, Kui-lin), JOURNAL OF CENTRAL SOUTH UNIVERSITY OF TECHNOLOGY, 13 (3): 260-264 JUN 2006. (abstract)
Parallel DEM software for simulation of granular media, Maknickas, A (Maknickas, Algirdas); Kaceniauskas, A (Kaceniauskas, Arnas); Kacianauskas, R (Kacianauskas, Rimantas); BalevicIus, R (Balevicius, Robertas); Dziugys, A (Dziugys, Algis), INFORMATICA, 17 (2): 207-224 2006. (abstract)
Molecular studies of the structural properties of hydrogen gas in bulk water, Sabo, D; Rempe, SB; Greathouse, JA; Martin, MG, MOLECULAR SIMULATION, 32 (3-4): 269-278 MAR-APR 2006. (DOI: 10.1080/08927020600728621) (abstract)
Electrokinetic effects on slipping surfaces, Joly, L (Joly, Laurent); Ybert, C (Ybert, Christophe); Bocquet, L (Bocquet, Lyderic); Trizac, E (Trizac, Emmanuel), HOUILLE BLANCHE-REVUE INTERNATIONALE DE L EAU, (1): 53-58 2006. (abstract)
First experiences with group projects in CSE education, Bernreuther, M; Bungartz, HJ, COMPUTING IN SCIENCE & ENGINEERING, 8 (4): 16-25 JUL-AUG 2006. (abstract)
Simulating nanoscale dielectric response, Maggs, AC; Everaers, R, PHYSICAL REVIEW LETTERS, 96 (23): Art. No. 230603 JUN 16 2006. (DOI: 10.1103/PhysRevLett.96.230603) (abstract)
Temperature and pressure effects on local structure and chain packing in cis-1,4-polybutadiene from detailed molecular dynamics simulations, Tsolou, G; Harmandaris, VA; Mavrantzas, VG, MACROMOLECULAR THEORY AND SIMULATIONS, 15 (5): 381-393 JUN 9 2006. (DOI: 10.1002/mats.200500088) (abstract)
Water structure and aqueous uranyl(VI) adsorption equilibria onto external surfaces of beidellite, montmorillonite, and pyrophyllite: Results from molecular simulations, Greathouse, JA; Cygan, RT, ENVIRONMENTAL SCIENCE & TECHNOLOGY, 40 (12): 3865-3871 JUN 15 2006. (DOI: 10.1021/es052522q) (abstract)
On the thermomechanical deformation of silver shape memory nanowires, Park, HS; Ji, CJ, ACTA MATERIALIA, 54 (10): 2645-2654 JUN 2006. (DOI: 10.1016/j.actamat.2006.02.006) (abstract)
Effect of terminal group modification on the solution properties of dendrimers: A molecular dynamics simulation study, Suek, NW (Suek, Nicholas W.); Lamm, MH (Lamm, Monica H.), MACROMOLECULES, 39 (12): 4247-4255 JUN 13 2006. (DOI: 10.1021/ma060177z) (abstract)
Boundary slip and wetting properties of interfaces: Correlation of the contact angle with the slip length, Voronov, RS; Papavassiliou, DV; Lee, LL, JOURNAL OF CHEMICAL PHYSICS, 124 (20): Art. No. 204701 MAY 28 2006. (DOI: 10.1063/1.2194019) (abstract)
Momentum transfer between polydisperse particles in dense granular flow, Gao, D; Fan, R; Subramaniam, S; Fox, RO; Hoffman, D, JOURNAL OF FLUIDS ENGINEERING-TRANSACTIONS OF THE ASME, 128 (1): 62-68 JAN 2006. (DOI: 10.1115/1.2140803) (abstract)
Stress-induced martensitic phase transformation in intermetallic nickel aluminum nanowires, Park, HS (Park, Harold S.), NANO LETTERS, 6 (5): 958-962 MAY 2006. (DOI: 10.1021/nl060024p) (abstract)
Liquid nanodroplets spreading on chemically patterned surfaces, Grest, GS; Heine, DR; Webb, EB, LANGMUIR, 22 (10): 4745-4749 MAY 9 2006. (DOI: 10.1021/la0531291) (abstract)
Linear and nonlinear viscoelasticity of a model unentangled polymer melt: Molecular dynamics and rouse modes analysis, Vladkov, M; Barrat, JL, MACROMOLECULAR THEORY AND SIMULATIONS, 15 (3): 252-262 APR 12 2006. (DOI: 10.1002/mats.200500079) (abstract)
Structures and properties of newton black films characterized using molecular dynamics simulations, Jang, SS; Goddard, WA, JOURNAL OF PHYSICAL CHEMISTRY B, 110 (15): 7992-8001 APR 20 2006. (DOI: 10.1021/jp056685c) (abstract)
ESPResSo - an extensible simulation package for research on soft matter systems, Limbach, HJ; Arnold, A; Mann, BA; Holm, C, COMPUTER PHYSICS COMMUNICATIONS, 174 (9): 704-727 MAY 1 2006. (DOI: 10.1016/j.cpc.2005.10.005) (abstract)
Surface identification, meshing and analysis during large molecular dynamics simulations, Dupuy, LM; Rudd, RE, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 14 (2): 229-251 MAR 2006. (DOI: 10.1088/0965-0393/14/2/008) (abstract)
Vibrational spectra of methane clathrate hydrates from molecular dynamics simulation, Greathouse, JA; Cygan, RT; Simmons, BA, JOURNAL OF PHYSICAL CHEMISTRY B, 110 (13): 6428-6431 APR 6 2006. (DOI: 10.1021/jp060471t) (abstract)
Atomistic simulations reveal shape memory of fcc metal nanowires, Liang, WW; Zhou, M, PHYSICAL REVIEW B, 73 (11): Art. No. 115409 MAR 2006. (DOI: 10.1103/PhysRevB.73.115409) (abstract)
A general purpose parallel molecular dynamics simulation program, Oh, KJ; Klein, ML, COMPUTER PHYSICS COMMUNICATIONS, 174 (7): 560-568 APR 1 2006. (DOI: 10.1016/j.cpc.2005.12.002) (abstract)
Density functional theory and DFT+U study of transition metal porphines adsorbed on Au(111) surfaces and effects of applied electric fields, Leung, K; Rempe, SB; Schultz, PA; Sproviero, EM; Batista, VS; Chandross, ME; Medforth, CJ, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 128 (11): 3659-3668 MAR 22 2006. (DOI: 10.1021/ja056630o) (abstract)
Salt permeation and exclusion in hydroxylated and functionalized silica pores, Leung, K; Rempe, SB; Lorenz, CD, PHYSICAL REVIEW LETTERS, 96 (9): Art. No. 095504 MAR 10 2006. (DOI: 10.1103/PhysRevLett.95.095504) (abstract)
Evaluation of momentum conservation influence in non-equilibrium molecular dynamics methods to compute thermal conductivity, Huang, ZX; Tang, ZA, PHYSICA B-CONDENSED MATTER, 373 (2): 291-296 MAR 15 2006. (DOI: 10.1016/j.physb.2005.11.156) (abstract)
Molecular dynamics simulations of ordering of poly(dimethylsiloxane) under uniaxial stress, Lacevic, NM; Maxwell, RS; Saab, A; Gee, RH, JOURNAL OF PHYSICAL CHEMISTRY B, 110 (8): 3588-3594 MAR 2 2006. (DOI: 10.1021/jp054845e) (abstract)
Intercalation and in situ polymerization of poly(alkylene oxide) derivatives within M+-montmorillonite (M = Li, Na, K), Greenwell, HC; Bowden, AA; Chen, BQ; Boulet, P; Evans, JRG; Coveney, PV; Whiting, A, JOURNAL OF MATERIALS CHEMISTRY, 16 (11): 1082-1094 2006. (DOI: 10.1039/b505217c) (abstract)
On the application of computer simulation techniques to anionic and cationic clays: A materials chemistry perspective, Greenwell, HC; Jones, W; Coveney, PV; Stackhouse, S, JOURNAL OF MATERIALS CHEMISTRY, 16 (8): 708-723 2006. (DOI: 10.1039/b506932g) (abstract)
Investigation of aromatic/aliphatic polyimides as dispersants for single wall carbon nanotubes, Delozier, DM; Watson, KA; Smith, JG; Clancy, TC; Connell, JW, MACROMOLECULES, 39 (5): 1731-1739 MAR 7 2006. (DOI: 10.1021/ma051826u) (abstract)
Atomistic molecular dynamics simulation of the temperature and pressure dependences of local and terminal relaxations in cis-1,4-polybutadiene, Tsolou, G; Harmandaris, VA; Mavrantzas, VG, JOURNAL OF CHEMICAL PHYSICS, 124 (8): Art. No. 084906 FEB 28 2006. (DOI: 10.1063/1.2174003) (abstract)
A parallel molecular dynamics simulation scheme for a molecular system with bond constraints in NPT ensemble, Oh, KJ; Klein, ML, COMPUTER PHYSICS COMMUNICATIONS, 174 (4): 263-269 FEB 15 2006. (DOI: 10.1016/j.cpc.2005.10.011) (abstract)
Computing the mobility of grain boundaries, Janssens, KGF; Olmsted, D; Holm, EA; Foiles, SM; Plimpton, SJ; Derlet, PM, NATURE MATERIALS, 5 (2): 124-127 FEB 2006. (DOI: 10.1038/nmat1559) (abstract)
Stable nanobridge formation in < 1 1 0 > gold nanowires under tensile deformation, Park, HS; Zimmerman, JA, SCRIPTA MATERIALIA, 54 (6): 1127-1132 MAR 2006. (DOI: 10.1016/j.scriptamat.2005.11.064) (abstract)
Phase transition of argon in a nanocavity, Schoen, PAE (Schoen, Philipp A. E.); Poulikakos, D (Poulikakos, Dimos), HT2005: Proceedings of the ASME Summer Heat Transfer Conference 2005, Vol 1: 25-27 2005. (abstract)
A new technique to reduce false sharing in parallel irregular codes based on distance functions, Pichel, JC; Heras, DB; Cabaleiro, JC; Rivera, FF, 8th International Symposium on Parallel Architectures, Algorithms and Networks, Proceedings: 306-311 2005. (abstract)
Molecular dynamics Simulations of spinodal-assisted polymer crystallization, Gee, RH (Gee, Richard H.); Lacevic, NM (Lacevic, Naida M.); Fried, LE (Fried, Larry E.), Advances in Computational Methods in Sciences and Engineering 2005, Vols 4 A & 4 B, 4A-4B: 785-789 2005. (abstract)
Parallel molecular dynamics simulation in NPT ensemble and its application to general anesthesia, Oh, KJ (Oh, Kwang Jin); Klein, ML (Klein, Michael L.), Eighth International Conference on High-Performance Computing in Asia-Pacific Region, Proceedings: 146-152 2005. (abstract)
An analysis of the double-precision floating-point FFT on FPGAs, Hemmert, KS; Underwood, KD, FCCM 2005: 13TH ANNUAL IEEE SYMPOSIUM ON FIELD-PROGRAMMABLE CUSTOM COMPUTING MACHINES, PROCEEDINGS: 171-180 2005. (abstract)
Solvent evaporation and interdiffusion in polymer films, Tsige, M; Grest, GS, JOURNAL OF PHYSICS-CONDENSED MATTER, 17 (49): S4119-S4132 Sp. Iss. SI DEC 14 2005. (DOI: 10.1088/0953-8984/17/49/008) (abstract)
Influence of thermodynamic state on nanojet break-up, Shin, H; Oschwald, M; Micci, MM; Yoon, W, NANOTECHNOLOGY, 16 (12): 2838-2845 DEC 2005. (DOI: 10.1088/0957-4484/16/12/018) (abstract)
Shape memory and pseudoelasticity in metal nanowires, Park, HS; Gall, K; Zimmerman, JA, PHYSICAL REVIEW LETTERS, 95 (25): Art. No. 255504 DEC 16 2005. (DOI: 10.1103/PhysRevLett.95.255504) (abstract)
Performance analysis of parallel molecular dynamics simulation for biomolecular systems, Butu, A, JOURNAL OF OPTOELECTRONICS AND ADVANCED MATERIALS, 7 (6): 3101-3106 DEC 2005. (abstract)
A new dynamical domain decomposition method for parallel molecular dynamics simulation, Zhakhovskii, V; Nishihara, K; Fukuda, Y; Shimojo, S; Akiyama, T; Miyanaga, S; Sone, H; Kobayashi, H; Ito, E; Seo, Y; Tamura, M; Ueshima, Y, 2005 IEEE International Symposium on Cluster Computing and the Grid, Vols 1 and 2: 848-854 2005. (abstract)
A preliminary analysis of the MPI queue characterisitics of several applications, Brightwell, R; Goudy, S; Underwood, K, 2005 International Conference on Parallel Processsing, Proceedings: 175-183 2005. (abstract)
A genetic algorithm for energy minimization in bio-molecular systems, Weng, XC; Hamel, L; Martin, LM; Peckham, J, 2005 IEEE CONGRESS ON EVOLUTIONARY COMPUTATION, VOLS 1-3, PROCEEDINGS: 49-56 2005. (abstract)
Tribological properties of alkylsilane self-assembled monolayers, Lorenz, CD; Chandross, M; Grest, GS; Stevens, MJ; Webb, EB, LANGMUIR, 21 (25): 11744-11748 DEC 6 2005. (DOI: 10.1021/la051741m) (abstract)
Parallel short range molecular dynamics simulations on computer clusters: Performance evaluation and modeling, Karakasidis, TE; Cholevas, NS; Liakopoulos, AB, MATHEMATICAL AND COMPUTER MODELLING, 42 (7-8): 783-798 OCT 2005. (DOI: 10.1016/j.mcm.2005.09.007) (abstract)
Healing surface defects with nanoparticle-filled polymer coatings: Effect of particle geometry, Smith, KA; Tyagi, S; Balazs, AC, MACROMOLECULES, 38 (24): 10138-10147 NOV 29 2005. (DOI: 10.1021/ma0515127) (abstract)
Symmetrical data sieving for noncontiguous I/O accesses in molecular dynamics simulations, Ibanez, MB; Garcia, F; Carretero, J, RECENT ADVANCES IN PARALLEL VIRTUAL MACHINE AND MESSAGE PASSING INTERFACE, PROCEEDINGS, 3666: 441-448 2005. (abstract)
Comparison of density functional theory and simulation of fluid bilayers, Frischknecht, AL; Frink, LJD, PHYSICAL REVIEW E, 72 (4): Art. No. 041924 Part 1 OCT 2005. (DOI: 10.1103/PhysRevE.72.041924) (abstract)
Molecular dynamics simulation of amphiphilic bistable 2rotaxane Langmuir monolayers at the air/water interface, Jang, SS; Jang, YH; Kim, YH; Goddard, WA; Choi, JW; Heath, JR; Laursen, BW; Flood, AH; Stoddart, JF; Norgaard, K; Bjornholm, T, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 127 (42): 14804-14816 OCT 26 2005. (DOI: 10.1021/ja0531531) (abstract)
Performance optimization of irregular codes based on the combination of reordering and blocking, techniques, Pichel, JC; Heras, DB; Cabaleiro, JC; Rivera, FF, PARALLEL COMPUTING, 31 (8-9): 858-876 AUG-SEP 2005. (DOI: 10.1016/j.parco.2005.04.012) (abstract)
New theoretical insight into the interactions and properties of formic acid: Development of a quantum-based pair potential for formic acid, Roszak, S; Gee, RH; Balasubramanian, K; Fried, LE, JOURNAL OF CHEMICAL PHYSICS, 123 (14): Art. No. 144702 OCT 8 2005. (DOI: 10.1063/1.2052707) (abstract)
Molecular dynamics simulation of uranyl(VI) adsorption equilibria onto an external montmorillonite surface, Greathouse, JA; Cygan, RT, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 7 (20): 3580-3586 2005. (DOI: 10.1039/b509307d) (abstract)
Density functional theory and molecular dynamics simulation of poly(dimethylsiloxane) melts near silica surfaces, Nath, SK; Frischknecht, AL; Curro, JG; McCoy, JD, MACROMOLECULES, 38 (20): 8562-8573 OCT 4 2005. (DOI: 10.1021/ma051001k) (abstract)
Hierarchical modeling of the dynamics of polymers with a nonlinear molecular architecture: Calculation of branch point friction and chain reptation time of H-shaped polyethylene melts from long molecular dynamics simulations, Karayiannis, NC; Mavrantzas, VG, MACROMOLECULES, 38 (20): 8583-8596 OCT 4 2005. (DOI: 10.1021/ma050989f) (abstract)
Improvement of the Koradi parallel algorithm for molecular dynamics and application to the economic organization and optimization of recycling costs of waste electrical and electronic equipment, Cabria, I; Queiruga, D, EUROPHYSICS LETTERS, 71 (5): 845-851 SEP 2005. (DOI: 10.1209/epl/i2005-10137-8) (abstract)
An atomistic investigation of elastic and plastic properties of Au nanowires, Hyde, B; Espinosa, HD; Farkas, D, JOM, 57 (9): 62-66 SEP 2005. (abstract)
On the performance of molecular dynamics applications on current high-end systems, Hein, JI; Reid, F; Smith, L; Bush, I; Guest, M; Sherwood, P, PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 363 (1833): 1987-1998 AUG 15 2005. (DOI: 10.1098/rsta.2005.1624) (abstract)
Feature activated molecular dynamics: Parallelization and application to systems with globally varying mechanical fields, Prasad, M; Sinno, T, JOURNAL OF COMPUTER-AIDED MATERIALS DESIGN, 12 (1): 17-34 JAN 2005. (DOI: 10.1007/s10820-005-0697-4) (abstract)
Surface wetting of liquid nanodroplets: Droplet-size effects, Heine, DR; Grest, GS; Webb, EB, PHYSICAL REVIEW LETTERS, 95 (10): Art. No. 107801 SEP 2 2005. (DOI: 10.1103/PhysRevLett.95.107801) (abstract)
Modeling inelasticity and failure in gold nanowires, Park, HS; Zimmerman, JA, PHYSICAL REVIEW B, 72 (5): Art. No. 054106 AUG 2005. (DOI: 10.1103/PhysRevB.72.054106) (abstract)
Diverse spreading behavior of binary polymer nanodroplets, Heine, DR; Grest, GS; Webb, EB, LANGMUIR, 21 (17): 7959-7963 AUG 16 2005. (DOI: 10.1021/la050139t) (abstract)
A fast, scalable method for the parallel evaluation of distance-limited pairwise particle interactions, Shaw, DE, JOURNAL OF COMPUTATIONAL CHEMISTRY, 26 (13): 1318-1328 OCT 2005. (DOI: 10.1002/jcc.20267) (abstract)
Improving load balance with flexibly assignable tasks, Pinar, A; Hendrickson, B, IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS, 16 (10): 956-965 OCT 2005. (abstract)
The structure of poly(ethylene oxide) liquids: comparison of integral equation theory with molecular dynamics simulations and neutron scattering, Curro, JG; Frischknecht, AL, POLYMER, 46 (17): 6500-6506 AUG 8 2005. (DOI: 10.1016/j.polymer.2005.03.123) (abstract)
Packing of simulated friction modifier additives under confinement, Greenfield, ML; Ohtani, H, LANGMUIR, 21 (16): 7568-7578 AUG 2 2005. (DOI: 10.1021/la046862l) (abstract)
Parallel implementation of molecular dynamics simulation for short-ranged interaction, Wu, JS; Hsu, YL; Lee, YM, COMPUTER PHYSICS COMMUNICATIONS, 170 (2): 175-185 AUG 1 2005. (DOI: 10.1016/j.cpc.2005.03.010) (abstract)
Extrapolation of rheological properties for lubricant components with Stokes-Ginstein relationships, Gordon, PA, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 44 (15): 5828-5835 JUL 20 2005. (DOI: 10.1021/ie050156d) (abstract)
Interlayer structure and bonding in nonswelling primary amine intercalated clays, Greenwell, HC; Harvey, MJ; Boulet, P; Bowden, AA; Coveney, PV; Whiting, A, MACROMOLECULES, 38 (14): 6189-6200 JUL 12 2005. (DOI: 10.1021/ma0503817) (abstract)
Faster neighbour list generation using a novel lattice vector representation, Mason, DR, COMPUTER PHYSICS COMMUNICATIONS, 170 (1): 31-41 JUL 15 2005. (DOI: 10.1016/j.cpc.2005.03.111) (abstract)
Molecular dynamics simulations of polyampholyte-polyelectrolyte complexes in solutions, Jeon, J; Dobrynin, AV, MACROMOLECULES, 38 (12): 5300-5312 JUN 14 2005. (DOI: 10.1021/ma050303j) (abstract)
Frictional dynamics of perfluorinated self-assembled monolayers on amorphous SiO2, Lorenz, CD; Webb, EB; Stevens, MJ; Chandross, M; Grest, GS, TRIBOLOGY LETTERS, 19 (2): 93-99 JUN 2005. (DOI: 10.1007/s11249-005-5085-4) (abstract)
Molecular dynamics simulation of thermal and mechanical properties of polyimide-carbon-nanotube composites, Qi, D; Hinkley, J; He, GW, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 13 (4): 493-507 JUN 2005. (DOI: 10.1088/0965-0393/13/4/002) (abstract)
Molecular dynamics simulations of layer-by-layer assembly of polyelectrolytes at charged surfaces: Effects of chain degree of polymerization and fraction of charged monomers, Patel, PA; Jeon, J; Mather, PT; Dobrynin, AV, LANGMUIR, 21 (13): 6113-6122 JUN 21 2005. (DOI: 10.1021/la050432t) (abstract)
Revisiting and parallelizing SHAKE, Weinbach, Y; Elber, R, JOURNAL OF COMPUTATIONAL PHYSICS, 209 (1): 193-206 OCT 10 2005. (DOI: 10.1016/j.jcp.2005.03.015) (abstract)
Parallel implementation of macro-scale pseudo-particle simulation for particle-fluid systems, Wang, XW; Guo, L; Ge, W; Tang, DX; Ma, JS; Yang, ZY; Li, JH, COMPUTERS & CHEMICAL ENGINEERING, 29 (7): 1543-1553 JUN 15 2005. (DOI: 10.1016/j.compchemeng.2004.12.006) (abstract)
Massively parallel implementation of a fast multipole method for distributed memory machines, Kurzak, J; Pettitt, BM, JOURNAL OF PARALLEL AND DISTRIBUTED COMPUTING, 65 (7): 870-881 JUL 2005. (DOI: 10.1016/j.jpdc.2005.02.001) (abstract)
Molecular dynamics calculations of near-critical liquid oxygen droplet surface tension, Micci, MM; Lee, SJ; Vieille, B; Chauveau, C; Gokalp, I, ATOMIZATION AND SPRAYS, 15 (4): 413-422 JUL-AUG 2005. (abstract)
Disorder effects on the strain response of model polymer networks, Svaneborg, C; Grest, GS; Everaers, R, POLYMER, 46 (12): 4283-4295 MAY 26 2005. (DOI: 10.1016/j.polymer.2005.03.008) (abstract)
Nanophase segregation and water dynamics in the dendrion diblock copolymer formed from the Frechet polyaryl ethereal dendrimer and linear PTFE, Jang, SS; Lin, ST; Cagin, T; Molinero, V; Goddard, WA, JOURNAL OF PHYSICAL CHEMISTRY B, 109 (20): 10154-10167 MAY 26 2005. (DOI: 10.1021/jp050125w) (abstract)
Phase change of a confined subcooled simple liquid in a nanoscale cavity, Schoen, PAE; Poulikakos, D; Arcidiacono, S, PHYSICAL REVIEW E, 71 (4): Art. No. 041602 Part 1 APR 2005. (DOI: 10.1103/PhysRevE.71.041602) (abstract)
Slip behavior in liquid films on surfaces of patterned wettability: Comparison between continuum and molecular dynamics simulations, Priezjev, NV; Darhuber, AA; Troian, SM, PHYSICAL REVIEW E, 71 (4): Art. No. 041608 Part 1 APR 2005. (DOI: 10.1103/PhysRevE.71.041608) (abstract)
Orientational dynamics and dye-DNA interactions in a dye-labeled DNA aptamer, Unruh, JR; Gokulrangan, G; Lushington, GH; Johnson, CK; Wilson, GS, BIOPHYSICAL JOURNAL, 88 (5): 3455-3465 MAY 2005. (DOI: 10.1529/biophysj.104.054148) (abstract)
Control of silicate nanocomposite morphology in binary fluids: Coarse-grained molecular dynamics simulations, Anderson, KL; Sinsawat, A; Vaia, RA; Farmer, BL, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 43 (8): 1014-1024 APR 15 2005. (abstract)
Molecular dynamics simulations of nanoindentation of beta-SiC with diamond indenter, Noreyan, A; Amar, JG; Marinescu, I, MATERIALS SCIENCE AND ENGINEERING B-SOLID STATE MATERIALS FOR ADVANCED TECHNOLOGY, 117 (3): 235-240 MAR 25 2005. (DOI: 10.1016/j.mseb.2004.11.016) (abstract)
A simple parallelization of a FMM-based serial beam-beam interaction code, Alsing, PM; Boocha, V; Vogt, M; Ellison, J; Sen, T, COMPUTATIONAL ACCELERATOR PHYSICS 2002, 175: 13-24 2005. (abstract)
Detailed atomistic molecular dynamics simulation of cis-1,4-poly(butadiene), Tsolou, G; Mavrantzas, VG; Theodorou, DN, MACROMOLECULES, 38 (4): 1478-1492 FEB 22 2005. (DOI: 10.1021/ma0491210) (abstract)
Structures and properties of self-assembled monolayers of bistable 2rotaxanes on Au(111) surfaces from molecular dynamics simulations validated with experiment, Jang, SS; Jang, YH; Kim, YH; Goddard, WA; Flood, AH; Laursen, BW; Tseng, HR; Stoddart, JF; Jeppesen, JO; Choi, JW; Steuerman, DW; DeIonno, E; Heath, JR, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 127 (5): 1563-1575 FEB 9 2005. (DOI: 10.1021/ja044530x) (abstract)
Molecular dynamics simulations of polyelectrolyte multilayering on a charged particle, Panchagnula, V; Jeon, J; Rusling, JF; Dobrynin, AV, LANGMUIR, 21 (3): 1118-1125 FEB 1 2005. (DOI: 10.1021/la047741o) (abstract)
OOPSE: An object-oriented parallel simulation engine for molecular dynamics, Meineke, MA; Vardeman, CF; Lin, T; Fennell, CJ; Gezelter, JD, JOURNAL OF COMPUTATIONAL CHEMISTRY, 26 (3): 252-271 FEB 2005. (DOI: 10.1002/jcc.20161) (abstract)
Polymer melt near a solid surface: A molecular dynamics study of chain conformations and desorption dynamics, Smith, KA; Vladkov, M; Barrat, JL, MACROMOLECULES, 38 (2): 571-580 JAN 25 2005. (DOI: 10.1021/ma048096v) (abstract)
Temperature-quench molecular dynamics simulations for fluid phase equilibria, Martinez-Veracoechea, F; Muller, EA, MOLECULAR SIMULATION, 31 (1): 33-43 JAN 15 2005. (DOI: 10.1080/08927020412331298991) (abstract)
A parallel engine for graphical interactive molecular dynamics simulations, Rodrigues, ER; Preto, AJ; Stephany, S, 16TH SYMPOSIUM ON COMPUTER ARCHITECTURE AND HIGH PERFORMANCE COMPUTING, PROCEEDINGS: 150-157 2004. (abstract)
A comparison of 4X InfiniBand and quadrics Elan-4 technolooies, Brightwell, R; Doerfler, D; Underwood, KD, 2004 IEEE INTERNATIONAL CONFERENCE ON CLUSTER COMPUTING: 193-204 2004. (abstract)
Cluster-based parallel simulation for large scale molecular dynamics in microscale thermophysics, Shu, JW; Wang, B; Zheng, WM, PARALLEL AND DISTRIBUTED PROCESSING AND APPLICATIONS, PROCEEDINGS, 3358: 200-211 2004. (abstract)
A new scalable parallel method for molecular dynamics based on cell-block data structure, Cao, XL; Mo, ZY, PARALLEL AND DISTRIBUTED PROCESSING AND APPLICATIONS, PROCEEDINGS, 3358: 757-764 2004. (abstract)
Multiscale modelling of nanostructures, Vvedensky, DD, JOURNAL OF PHYSICS-CONDENSED MATTER, 16 (50): R1537-R1576 DEC 22 2004. (DOI: 10.1088/0953-8984/16/50/R01) (abstract)
Effect of monomeric sequence on nanostructure and water dynamics in Nafion 117, Jang, SS; Molinero, V; Cagin, T; Goddard, WA, SOLID STATE IONICS, 175 (1-4): 805-808 Sp. Iss. SI NOV 30 2004. (DOI: 10.1016/j.ssi.2004.08.039) (abstract)
Parallelizing of macro-scale pseudo-particle modeling for particle-fluid systems, Tang, DX; Ge, W; Wang, XW; Ma, JS; Guo, L; Li, JH, SCIENCE IN CHINA SERIES B-CHEMISTRY, 47 (5): 434-442 OCT 2004. (DOI: 10.1360/04yb0020) (abstract)
Morphology of evaporated multiblock copolymer membranes studied by molecular dynamics simulations, Tsige, M; Mattsson, TR; Grest, GS, MACROMOLECULES, 37 (24): 9132-9138 NOV 30 2004. (DOI: 10.1021/ma048509s) (abstract)
Defects and friction in alkylsilane self-assembled monolayers, Chandross, M; Grest, GS; Stevens, MJ; Webb, EB, RELIABILITY, TESTING AND CHARACTERIZATION OF MEMS/MOEMS III, 5343: 207-214 2004. (DOI: 10.1117/12.524562) (abstract)
An adaptive algorithm selection framework, Yu, H; Zhang, DM; Rauchwerger, L, 13TH INTERNATIONAL CONFERENCE ON PARALLEL ARCHITECTURE AND COMPILATION TECHNIQUES, PROCEEDINGS: 278-289 2004. (abstract)
Conformational sampling and dynamics of membrane proteins from 10-nanosecond computer simulations, Faraldo-Gomez, JD; Forrest, LR; Baaden, M; Bond, PJ; Domene, C; Patargias, G; Cuthbertson, J; Sansom, MSP, PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, 57 (4): 783-791 DEC 1 2004. (DOI: 10.1002/prot.20257) (abstract)
Atomistic simulations of biologically realistic transmembrane potential gradients, Sachs, JN; Crozier, PS; Woolf, TB, JOURNAL OF CHEMICAL PHYSICS, 121 (22): 10847-10851 DEC 8 2004. (DOI: 10.1063/1.1826056) (abstract)
Frictional dynamics of fluorine-terminated alkanethiol self-assembled monolayers, Park, B; Lorenz, CD; Chandross, M; Stevens, MJ; Grest, GS; Borodin, OA, LANGMUIR, 20 (23): 10007-10014 NOV 9 2004. (DOI: 10.1021/la0491091) (abstract)
General relationships between the mobility of a chain fluid and various computed scalar metrics, Budzien, J; McCoy, JD; Adolf, DB, JOURNAL OF CHEMICAL PHYSICS, 121 (20): 10291-10298 NOV 22 2004. (DOI: 10.1063/1.1808694) (abstract)
Hildebrand and Hansen solubility parameters from molecular dynamics with applications to electronic nose polymer sensors, Belmares, M; Blanco, M; Goddard, WA; Ross, RB; Caldwell, G; Chou, SH; Pham, J; Olofson, PM; Thomas, C, JOURNAL OF COMPUTATIONAL CHEMISTRY, 25 (15): 1814-1826 NOV 30 2004. (DOI: 10.1002/jcc.20098) (abstract)
Multi-scale modeling of polyimides, Clancy, TC, POLYMER, 45 (20): 7001-7010 SEP 16 2004. (DOI: 10.1016/j.polymer.2004.08.009) (abstract)
Interdiffusion of solvent into glassy polymer films: A molecular dynamics study, Tsige, M; Grest, GS, JOURNAL OF CHEMICAL PHYSICS, 121 (15): 7513-7519 OCT 15 2004. (DOI: 10.1063/1.1797992) (abstract)
Mechanically controlled, seeded formation of a nanoscale metastable phase in ionic compounds, Palko, JW; Durandurdu, M; Kieffer, J, NANO LETTERS, 4 (9): 1769-1773 SEP 2004. (DOI: 10.1021/nl0491879) (abstract)
Fracture behavior of triglyceride-based adhesives, Lorenz, CD; Stevens, MJ; Wool, RP, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 42 (18): 3333-3343 SEP 15 2004. (abstract)
Large-scale MD simulations for studying the interlayer structure in cationic and anionic clays and nanocomposite materials, Coveney, PV; Greenwell, HC, GEOCHIMICA ET COSMOCHIMICA ACTA, 68 (11): A106-A106 Suppl. S JUN 2004. (abstract)
Reactive bond-order simulations using both spatial and temporal approaches to parallelism, Stuart, SJ; Li, Y; Kum, O; Mintmire, JW; Voter, AF, STRUCTURAL CHEMISTRY, 15 (5): 479-486 OCT 2004. (abstract)
Simulation of sheared suspensions with a parallel implementation of QDPD, Sims, JS; Martys, N, JOURNAL OF RESEARCH OF THE NATIONAL INSTITUTE OF STANDARDS AND TECHNOLOGY, 109 (2): 267-277 MAR-APR 2004. (abstract)
Molecular dynamics study of a surfactant-mediated decane-water interface: Effect of molecular architecture of alkyl benzene sulfonate, Jang, SS; Lin, ST; Maiti, PK; Blanco, M; Goddard, WA; Shuler, P; Tang, YC, JOURNAL OF PHYSICAL CHEMISTRY B, 108 (32): 12130-12140 AUG 12 2004. (DOI: 10.1021/jp048773n) (abstract)
Oscillatory behavior of nanodroplets, Arcidiacono, S; Poulikakos, D; Ventikos, Y, PHYSICAL REVIEW E, 70 (1): Art. No. 011505 Part 1 JUL 2004. (DOI: 10.1103/PhysRevE.70.011505) (abstract)
Spreading dynamics of polymer nanodroplets in cylindrical geometries, Heine, DR; Grest, GS; Webb, EB, PHYSICAL REVIEW E, 70 (1): Art. No. 011606 Part 1 JUL 2004. (DOI: 10.1103/PhysRevE.70.011606) (abstract)
Comparison of random-walk density functional theory to simulation for bead-spring homopolymer melts, Frischknecht, AL; Curro, JG, JOURNAL OF CHEMICAL PHYSICS, 121 (6): 2788-2797 AUG 8 2004. (DOI: 10.1063/1.1768517) (abstract)
Molecular dynamics simulations of electrostatic layer-by-layer self-assembly, Panchagnula, V; Jeon, J; Dobrynin, AV, PHYSICAL REVIEW LETTERS, 93 (3): Art. No. 037801 JUL 16 2004. (DOI: 10.1103/PhysRevLett.93.037801) (abstract)
Effect of strain history on stress and permanent set in cross-linking networks: A molecular dynamics study, Rottach, DR; Curro, JG; Grest, GS; Thompson, AP, MACROMOLECULES, 37 (14): 5468-5473 JUL 13 2004. (DOI: 10.1021/ma049723j) (abstract)
Molecular dynamics study of the evaporation process in polymer films, Tsige, M; Grest, GS, MACROMOLECULES, 37 (12): 4333-4335 JUN 15 2004. (DOI: 10.1021/ma049509v) (abstract)
Effects of chain stiffness and penetrant size on penetrant diffusion in simple polymers: deduced relations from simulation and PRISM theory, Budzien, J; McCoy, JD; Rottach, D; Curro, JG, POLYMER, 45 (11): 3923-3932 MAY 13 2004. (DOI: 10.1016/j.polymer.2003.12.084) (abstract)
Atomistic simulations of end-linked poly(dimethylsiloxane) networks: Structure and relaxation, Heine, DR; Grest, GS; Lorenz, CD; Tsige, M; Stevens, MJ, MACROMOLECULES, 37 (10): 3857-3864 MAY 18 2004. (DOI: 10.1021/ma035760j) (abstract)
Surface tension of quantum fluids from molecular simulations, Zhao, XC; Johnson, JK; Rasmussen, CE, JOURNAL OF CHEMICAL PHYSICS, 120 (18): 8707-8715 MAY 8 2004. (DOI: 10.1063/1.1695317) (abstract)
Simulation of hydrated Li+-, Na+- and K+-montmorillonite/polymer nanocomposites using large-scale molecular dynamics, Boulet, P; Covency, PV; Stackhouse, S, CHEMICAL PHYSICS LETTERS, 389 (4-6): 261-267 MAY 11 2004. (DOI: 10.1016/j.cplett.2004.03.084) (abstract)
Anomalous mixing behavior of polyisobutylene/polypropylene blends: Molecular dynamics simulation study, Jaramillo, E; Wu, DT; Grest, GS; Curro, JG, JOURNAL OF CHEMICAL PHYSICS, 120 (19): 8883-8886 MAY 15 2004. (DOI: 10.1063/1.1742761) (abstract)
Experiments with parallelizing tribology simulations, Chaudhary, V; Hase, WL; Jiang, H; Sun, L; Thaker, D, JOURNAL OF SUPERCOMPUTING, 28 (3): 323-343 JUN 2004. (abstract)
Industrial property prediction using Towhee and LAMMPS, Martin, MG; Thompson, AP, FLUID PHASE EQUILIBRIA, 217 (1): 105-110 MAR 10 2004. (DOI: 10.1016/j.fluid.2003.06.007) (abstract)
Time and length scales in supercooled liquids, Berthier, L, PHYSICAL REVIEW E, 69 (2): Art. No. 020201 Part 1 FEB 2004. (DOI: 10.1103/PhysRevE.69.020201) (abstract)
Mapping molecular models to continuum theories for partially miscible fluids, Denniston, C; Robbins, MO, PHYSICAL REVIEW E, 69 (2): Art. No. 021505 Part 1 FEB 2004. (DOI: 10.1103/PhysRevE.69.021505) (abstract)
Discrete element simulations of stress distributions in silos: crossover from two to three dimensions, Landry, JW; Grest, GS; Plimpton, SJ, POWDER TECHNOLOGY, 139 (3): 233-239 JAN 26 2004. (DOI: 10.1016/j.powtec.2003.10.016) (abstract)
Nanophase-segregation and transport in Nafion 117 from molecular dynamics simulations: Effect of monomeric sequence, Jang, SS; Molinero, V; Cagin, T; Goddard, WA, JOURNAL OF PHYSICAL CHEMISTRY B, 108 (10): 3149-3157 MAR 11 2004. (DOI: 10.1021/jp036842c) (abstract)
A note on N-body computations with cutoffs, Snir, M, THEORY OF COMPUTING SYSTEMS, 37 (2): 295-318 MAR-APR 2004. (DOI: 10.1007/s00224-003-1071-0) (abstract)
Partial rigid-body dynamics in NPT, NPAT and NP gamma T ensembles for proteins and membranes, Ikeguchi, M, JOURNAL OF COMPUTATIONAL CHEMISTRY, 25 (4): 529-541 MAR 2004. (DOI: 10.1002/jcc.10402) (abstract)
Molecular dynamics simulation of solvent-polymer interdiffusion: Fickian diffusion, Tsige, M; Grest, GS, JOURNAL OF CHEMICAL PHYSICS, 120 (6): 2989-2995 FEB 8 2004. (DOI: 10.1063/1.1640347) (abstract)
Parallel programming library for molecular dynamics simulations, Trobec, R; Sterk, M; Praprotnik, M; Janezic, D, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 96 (6): 530-536 FEB 20 2004. (DOI: 10.1002/qua.10742) (abstract)
A computational model for high speed screening of polymer microstructures, Wang, KG; Glicksman, ME; Rajan, K, MACROMOLECULAR RAPID COMMUNICATIONS, 25 (1): 377-381 JAN 2 2004. (DOI: 10.1002/marc.200300174) (abstract)
Effect of end-tethered polymers on surface adhesion of glassy polymers, Sides, SW; Grest, GS; Stevens, MJ; Plimpton, SJ, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 42 (2): 199-208 JAN 15 2004. (DOI: 10.1002/polb.10672) (abstract)
Analysis of a distributed methodology for hard sphere collisional simulations, Lewis, MC; Wing, N, PDPTA'03: PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON PARALLEL AND DISTRIBUTED PROCESSING TECHNIQUES AND APPLICATIONS, VOLS 1-4: 1208-1214 2003. (abstract)
A new methodology for granular flow simulations of planetary rings - Collision handling, Lewis, MC; Stewart, GR, IASTED: PROCEEDINGS OF THE IASTED INTERNATIONAL CONFERENCE ON MODELLING AND SIMULATION: 292-297 2003. (abstract)
Automatic generation of optimized parallel codes for N-body simulations, Singh, DE; Martin, MJ; Rivera, FF, PARALLEL PROCESSING AND APPLIED MATHEMATICS, 3019: 323-330 2003. (abstract)
Performance analysis of Blue Gene/L using parallel discrete event simulation, Upchurch, E; Springer, PL; Brodowicz, M; Brunett, S; Gottschalk, TD, HIGH PERFORMANCE COMPUTING - HIPC 2003, 2913: 2-11 2003. (abstract)
Exploiting non-blocking remote memory access communication in scientific benchmarks, Tipparaju, V; Krishnan, M; Nieplocha, J; Santhanaraman, G; Panda, D, HIGH PERFORMANCE COMPUTING - HIPC 2003, 2913: 248-258 2003. (abstract)
Spreading dynamics of polymer nanodroplets, Heine, DR; Grest, GS; Webb, EB, PHYSICAL REVIEW E, 68 (6): Art. No. 061603 Part 1 DEC 2003. (DOI: 10.1103/PhysRevE.68.061603) (abstract)
MD simulation for nanocrystals, Ma, XL; Yang, W, ACTA MECHANICA SINICA, 19 (6): 485-507 DEC 2003. (abstract)
Mapping molecular simulations to continuum models for binary fluids, Denniston, C; Robbins, MO, COMPUTER SIMULATION STUDIES IN CONDENSED-MATTER PHYSICS XV, 90: 163-175 2003. (abstract)
Molecular dynamics simulation on burst and arrest of stacking faults in nanocrystalline Cu under nanoindentation, Ma, XL; Yang, W, NANOTECHNOLOGY, 14 (11): 1208-1215 NOV 2003. (abstract)
Molecular pore network models of nanoporous materials, Sahimi, M; Tsotsis, TT, PHYSICA B-CONDENSED MATTER, 338 (1-4): 291-297 OCT 2003. (DOI: 10.1016/j.physb.2003.08.057) (abstract)
Engineering high-performance legacy codes as CORBA components for problem-solving environments, Li, M; Walker, DW; Rana, OF; Huang, Y; Williams, PT; Ward, RC, JOURNAL OF PARALLEL AND DISTRIBUTED COMPUTING, 63 (11): 1152-1163 NOV 2003. (DOI: 10.1016/j.jpdc.2003.07.006) (abstract)
Molecular dynamics simulation of dark-adapted rhodopsin in an explicit membrane bilayer: Coupling between local retinal and larger scale conformational change, Crozier, PS; Stevens, MJ; Forrest, LR; Woolf, TB, JOURNAL OF MOLECULAR BIOLOGY, 333 (3): 493-514 OCT 24 2003. (DOI: 10.1016/j.jmb.2003.08.045) (abstract)
Remeshed smoothed particle hydrodynamics for the simulation of laminar chemically reactive flows, Chaniotis, AK; Frouzakis, CE; Lee, JC; Tomboulides, AG; Poulikakos, D; Boulouchos, K, JOURNAL OF COMPUTATIONAL PHYSICS, 191 (1): 1-17 OCT 10 2003. (DOI: 10.1016/S0021-9991(03)00302-4) (abstract)
Solute mobility and packing fraction: A new look at the Doolittle equation for the polymer glass transition, Budzien, J; McCoy, JD; Adolf, DB, JOURNAL OF CHEMICAL PHYSICS, 119 (17): 9269-9273 NOV 1 2003. (DOI: 10.1063/1.1615231) (abstract)
Blue Matter, an application framework for molecular simulation on Blue Gene, Fitch, BG; Germain, RS; Mendell, M; Pitera, J; Pitman, M; Rayshubskiy, A; Sham, Y; Suits, F; Swope, W; Ward, TJC; Zhestkov, Y; Zhou, R, JOURNAL OF PARALLEL AND DISTRIBUTED COMPUTING, 63 (7-8): 759-773 JUL-AUG 2003. (DOI: 10.1016/S0743-7315(03)00084-4) (abstract)
Nonequilibrium molecular dynamics simulation of electro-osmotic flow in a charged nanopore, Thompson, AP, JOURNAL OF CHEMICAL PHYSICS, 119 (14): 7503-7511 OCT 8 2003. (DOI: 10.1063/1.1609194) (abstract)
Fracture behavior of Lennard-Jones glasses, Lorenz, CD; Stevens, MJ, PHYSICAL REVIEW E, 68 (2): Art. No. 021802 Part 1 AUG 2003. (DOI: 10.1103/PhysRevE.68.021802) (abstract)
Molecular modeling of fluid-phase equilibria using an isotropic multipolar potential, Muller, EA; Gelb, LD, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 42 (17): 4123-4131 AUG 20 2003. (DOI: 10.1021/ie030033y) (abstract)
Optimization techniques for parallel force-decomposition algorithm in molecular dynamic simulations, Shu, JW; Wang, B; Chen, M; Wang, JZ; Zheng, WM, COMPUTER PHYSICS COMMUNICATIONS, 154 (2): 121-130 AUG 1 2003. (DOI: 10.1016/S0010-4655(03)00290-X) (abstract)
Confined granular packings: Structure, stress, and forces, Landry, JW; Grest, GS; Silbert, LE; Plimpton, SJ, PHYSICAL REVIEW E, 67 (4): Art. No. 041303 Part 1 APR 2003. (DOI: 10.1103/PhysRevE.67.041303) (abstract)
Improved united atom force field for poly(dimethylsiloxane), Frischknecht, AL; Curro, JG, MACROMOLECULES, 36 (6): 2122-2129 MAR 25 2003. (DOI: 10.1021/ma025763g) (abstract)
Validity of effective medium theory for aluminium under tension, Kitamura, T; Umeno, Y, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 11 (2): 127-136 MAR 2003. (abstract)
Interactions and structure of poly(dimethylsiloxane) at silicon dioxide surfaces: Electronic structure and molecular dynamics studies, Tsige, M; Soddemann, T; Rempe, SB; Grest, GS; Kress, JD; Robbins, MO; Sides, SW; Stevens, MJ; Webb, E, JOURNAL OF CHEMICAL PHYSICS, 118 (11): 5132-5142 MAR 15 2003. (DOI: 10.1063/1.1545091) (abstract)
On the calculation of supercritical fluid-solid equilibria by molecular simulation, Albo, S; Muller, EA, JOURNAL OF PHYSICAL CHEMISTRY B, 107 (7): 1672-1678 FEB 20 2003. (DOI: 10.1021/jp026894m) (abstract)
Role of intramolecular energy on polyolefin miscibility: Isotactic polypropylene/polyethylene blends, Heine, D; Wu, DT; Curro, JG; Grest, GS, JOURNAL OF CHEMICAL PHYSICS, 118 (2): 914-924 JAN 8 2003. (DOI: 10.1063/1.1516591) (abstract)
Evaluation of a nearest-neighbor load balancing strategy for parallel molecular Simulations in MPI environment, Di Serio, A; Ibanez, MB, RECENT ADVANCES IN PARALLEL VIRTUAL MACHINE AND MESSAGE PASSING INTERFACE, PROCEEDINGS, 2474: 226-233 2002. (abstract)
The performance of different communication mechanisms and algorithms used for parallelization of molecular dynamics code, Metkowski, R; Bala, P; Clark, T, PARALLEL PROCESSING APPLIED MATHEMATICS, 2328: 154-161 2002. (abstract)
Distributed load balancing for molecular dynamics simulations, Di Serio, A; Ibanez, MB, 16TH ANNUAL INTERNATIONAL SYMPOSIUM ON HIGH PERFORMANCE COMPUTING SYSTEMS AND APPLICATIONS, PROCEEDINGS: 284-289 2002. (abstract)
Experiments with parallelizing a tribology application, Chaudhary, V; Hase, WL; Jiang, H; Sun, L; Thakert, D, 2002 INTERNATIONAL CONFERENCE ON PARALLEL PROCESSING, PROCEEDINGS OF THE WORKSHOPS: 344-351 2002. (abstract)
Damascene process simulation using molecular dynamics, Ju, SP; Weng, CI; Hwang, CC, JOURNAL OF APPLIED PHYSICS, 92 (12): 7062-7069 DEC 15 2002. (DOI: 10.1063/1.1519947) (abstract)
Location of phase equilibria by temperature-quench molecular dynamics simulations, Gelb, LD; Muller, EA, FLUID PHASE EQUILIBRIA, 203 (1-2): 1-14 DEC 1 2002. (abstract)
Friction between alkylsilane monolayers: Molecular simulation of ordered monolayers, Chandross, M; Grest, GS; Stevens, MJ, LANGMUIR, 18 (22): 8392-8399 OCT 29 2002. (DOI: 10.1021/la025598y) (abstract)
A large scale molecular dynamics simulation code using the fast multipole algorithm (FMD): performance and application, Lupo, JA; Wang, ZQ; McKenney, AM; Pachter, R; Mattson, W, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 21 (2): 89-99 OCT 2002. (abstract)
On the parallelization of molecular dynamics codes, Trabado, GP; Plata, O; Zapata, EL, COMPUTER PHYSICS COMMUNICATIONS, 147 (1-2): 711-715 AUG 1 2002. (abstract)
Demonstrating the scalability of a molecular dynamics application on a petaflops computer, Almasi, GS; Cascaval, C; Castanos, JG; Denneau, M; Donath, W; Eleftheriou, M; Giampapa, M; Ho, H; Lieber, D; Moreira, JE; Newns, D; Snir, M; Warren, HS, INTERNATIONAL JOURNAL OF PARALLEL PROGRAMMING, 30 (4): 317-351 AUG 2002. (abstract)
MPiSIM: Massively parallel simulation tool for metallic system, Qi, Y; Cagin, T; Goddard, WA, JOURNAL OF COMPUTER-AIDED MATERIALS DESIGN, 8 (2-3): 185-192 2002. (abstract)
The new biology and computational statistical physics, Rintoul, MD, COMPUTER PHYSICS COMMUNICATIONS, 146 (1): 77-83 JUN 15 2002. (abstract)
Dynamic load balancing for short-range parallel molecular dynamics simulations, Mo, ZY; Zhang, JL; Cai, QD, INTERNATIONAL JOURNAL OF COMPUTER MATHEMATICS, 79 (2): 165-177 FEB 2002. (DOI: 10.1080/0020716029004810) (abstract)
A cell multipole based domain decomposition algorithm for molecular dynamics simulation of systems of arbitrary shape, Lakshminarasimhulu, P; Madura, JD, COMPUTER PHYSICS COMMUNICATIONS, 144 (2): 141-153 APR 1 2002. (abstract)
Large-scale simulation of adhesion dynamics for end-grafted polymers, Sides, SW; Grest, GS; Stevens, MJK, MACROMOLECULES, 35 (2): 566-573 JAN 15 2002. (DOI: 10.1021/ma0114739) (abstract)
Phase equilibria of multicomponent systems using parallel molecular dynamics algorithms, Gelb, LD; Suarez, ME; Muller, EA, FOUNDATIONS OF MOLECULAR MODELING AND SIMULATION, 97 (325): 187-190 2001. (abstract)
Computational approaches to nanomineralogy, Rustad, JR; Dzwinel, W; Yuen, DA, NANOPARTICLES AND THE ENVIRONMENT, 44: 191-216 2001. (abstract)
Computational nanoscale plasticity simulations using embedded atom potentials, Horstemeyer, MF; Baskes, MI; Plimpton, SJ, THEORETICAL AND APPLIED FRACTURE MECHANICS, 37 (1-3): 49-98 DEC 2001. (abstract)
An approach to simulate the motion of spherical and non-spherical fuel particles in combustion chambers, Dziugys, A; Peters, B, GRANULAR MATTER, 3 (4): 231-265 DEC 2001. (abstract)
Surface-tethered chains entangled in a polymer melt: Effects on adhesion dynamics, Sides, SW; Grest, GS; Stevens, MJ, PHYSICAL REVIEW E, 64 (5): Art. No. 050802 Part 1 NOV 2001. (DOI: 10.1103/PhysRevE.64.050802) (abstract)
Granular flow down an inclined plane: Bagnold scaling and rheology, Silbert, LE; Ertas, D; Grest, GS; Halsey, TC; Levine, D; Plimpton, SJ, PHYSICAL REVIEW E, 64 (5): Art. No. 051302 Part 1 NOV 2001. (DOI: 10.1103/PhysRevE.64.051302) (abstract)
Scalability and performance of two large Linux clusters, Brightwell, R; Plimpton, S, JOURNAL OF PARALLEL AND DISTRIBUTED COMPUTING, 61 (11): 1546-1569 NOV 2001. (abstract)
Length scale and time scale effects on the plastic flow of fcc metals, Horstemeyer, MF; Baskes, MI; Plimpton, SJ, ACTA MATERIALIA, 49 (20): 4363-4374 DEC 3 2001. (abstract)
Wrapping MPI-based legacy codes as Java/CORBA components, Li, MZ; Rana, OF; Walker, DW, FUTURE GENERATION COMPUTER SYSTEMS, 18 (2): 213-223 OCT 2001. (abstract)
Vectorization of the generalized Born model for molecular dynamics on shared-memory computers, Sosa, CP; Hewitt, T; Lee, MR; Case, DA, JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 549: 193-201 Sp. Iss. SI AUG 6 2001. (abstract)
Characterizing the function of unstructured proteins: Simulations of charged polymers under confinement, Bright, JN; Stevens, MJ; Hoh, J; Woolf, TB, JOURNAL OF CHEMICAL PHYSICS, 115 (10): 4909-4918 SEP 8 2001. (abstract)
Molecular dynamics simulation of nanodroplet evaporation, Walther, JH; Koumoutsakos, P, JOURNAL OF HEAT TRANSFER-TRANSACTIONS OF THE ASME, 123 (4): 741-748 AUG 2001. (abstract)
Dynamics of exchange at gas-zeolite interfaces I: Pure component n-butane and isobutane, Chandross, M; Webb, EB; Grest, GS; Martin, MG; Thompson, AP; Roth, MW, JOURNAL OF PHYSICAL CHEMISTRY B, 105 (24): 5700-5712 JUN 21 2001. (DOI: 10.1021/jp002967v) (abstract)
Blue Gene: A vision for protein science using a petaflop supercomputer, Allen, F; Almasi, G; Andreoni, W; Beece, D; Berne, BJ; Bright, A; Brunheroto, J; Cascaval, C; Castanos, J; Coteus, P; Crumley, P; Curioni, A; Denneau, M; Donath, W; Eleftheriou, M; Fitch, B; Fleischer, B; Georgiou, CJ; Germain, R; Giampapa, M; Gresh, D; Gupta, M; Haring, R; Ho, H; Hochschild, P; Hummel, S; Jonas, T; Lieber, D; Martyna, G; Maturu, K; Moreira, J; Newns, D; Newton, M; Philhower, R; Picunko, T; Pitera, J; Pitman, M; Rand, R; Royyuru, A; Salapura, V; Sanomiya, A; Shah, R; Sham, Y; Singh, S; Snir, M; Suits, F; Swetz, R; Swope, WC; Vishnumurthy, N; Ward, TJC; Warren, H; Zhou, R, IBM SYSTEMS JOURNAL, 40 (2): 310-327 2001. (abstract)
Discrete element modelling on a cluster of workstations, Baugh, JW; Konduri, RKS, ENGINEERING WITH COMPUTERS, 17 (1): 1-15 2001. (abstract)
Effect of pressure, membrane thickness, and placement of control volumes on the flux of methane through thin silicalite membranes: A dual control volume grand canonical molecular dynamics study, Martin, MG; Thompson, AP; Nenoff, TM, JOURNAL OF CHEMICAL PHYSICS, 114 (16): 7174-7181 APR 22 2001. (abstract)
Using Amdahl's law as a metric to drive code parallelization: Two case studies, Horoi, M; Enbody, RJ, INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS, 15 (1): 75-80 SPR 2001. (abstract)
Atomic and electronic structure of high-energy grain boundaries in silicon and carbon, Cleri, F, COMPUTATIONAL MATERIALS SCIENCE, 20 (3-4): 351-362 MAR 2001. (abstract)
Self-consistent integral equation theory for polyolefins: Comparison to molecular dynamics simulations and x-ray scattering, Putz, M; Curro, JG; Grest, GS, JOURNAL OF CHEMICAL PHYSICS, 114 (6): 2847-2860 FEB 8 2001. (abstract)
An XML based component model for generating scientific applications and performing large scale simulations in a meta-computing environment, Rana, OF; Li, MZ; Walker, DW; Shields, M, GENERATIVE AND COMPONENT-BASED SOFTWARE ENGINEERING, PROCEEDINGS, 1799: 210-224 2000. (abstract)
Accelerating scientific discovery through computation and visualization, Sims, JS; Hagedorn, JG; Ketcham, PM; Satterfield, SG; Griffin, TJ; George, WL; Fowler, HA; am Ende, BA; Hung, HK; Bohn, RB; Koontz, JE; Martys, NS; Bouldin, CE; Warren, JA; Feder, DL; Clark, CW; Filla, BJ; Devaney, JE, JOURNAL OF RESEARCH OF THE NATIONAL INSTITUTE OF STANDARDS AND TECHNOLOGY, 105 (6): 875-894 NOV-DEC 2000. (abstract)
Structural, thermodynamic and transport properties of xenon in the supercooled and amorphous states, Kadiri, Y; Jakse, N; Charpentier, I; Bretonnet, JL, THIRD INTERNATIONAL WORKSHOP ON NONDESTRUCTIVE TESTING AND COMPUTER SIMULATIONS IN SCIENCE AND ENGINEERING, 4064: 184-193 2000. (abstract)
Implementing and evaluating an efficient dynamic load-balancer for distributed molecular dynamics simulation, Sato, N; Jezequel, JM, 2000 INTERNATIONAL WORKSHOPS ON PARALLEL PROCESSING, PROCEEDINGS: 277-283 2000. (abstract)
Molecular dynamics simulation of reverse micelles in supercritical carbon dioxide, Salaniwal, S; Cui, ST; Cochran, HD; Cummings, PT, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 39 (12): 4543-4554 DEC 2000. (DOI: 10.1021/ie000144m) (abstract)
Effects of dispersion forces on the structure and thermodynamics of fluid krypton, Jakse, N; Bomont, JM; Charpentier, I; Bretonnet, JL, PHYSICAL REVIEW E, 62 (3): 3671-3678 Part A SEP 2000. (abstract)
Parallel constrained molecular dynamics, Coulaud, O; Bernard, PE, NUMERICAL ALGORITHMS, 24 (4): 393-405 2000. (abstract)
Computational chemistry on Fujitsu vector-parallel processors: Development and performance of applications software, Rendell, AP; Bliznyuk, A; Huber, T; Nobes, RH; Akhmatskaya, EV; Fruchtl, HA; Kung, PWC; Milman, V; Lung, H, PARALLEL COMPUTING, 26 (7-8): 887-911 JUL 2000. (abstract)
Parallel molecular dynamics simulations of alkane/hydroxylated alpha-aluminum oxide interfaces, Roy, S; Jin, RY; Chaudhary, V; Hase, WL, COMPUTER PHYSICS COMMUNICATIONS, 128 (1-2): 210-218 JUN 2000. (abstract)
Parallel atomistic simulations, Heffelfinger, GS, COMPUTER PHYSICS COMMUNICATIONS, 128 (1-2): 219-237 JUN 2000. (abstract)
Exploiting multiple levels of parallelism in Molecular Dynamics based calculations via modern techniques and software paradigms on distributed memory computers, Tuckerman, ME; Yarne, DA; Samuelson, SO; Hughes, AL; Martyna, GJ, COMPUTER PHYSICS COMMUNICATIONS, 128 (1-2): 333-376 JUN 2000. (abstract)
Parallel molecular dynamics simulations for short-ranged many-body potentials, Cornwell, CF; Wille, LT, COMPUTER PHYSICS COMMUNICATIONS, 128 (1-2): 477-491 JUN 2000. (abstract)
An adaptive load balancing method for parallel molecular dynamics simulations, Deng, YF; Peierls, RF; Rivera, C, JOURNAL OF COMPUTATIONAL PHYSICS, 161 (1): 250-263 JUN 10 2000. (abstract)
Domain-shifting algorithm: A new domain-decomposition scheme for molecular dynamics simulations on parallel computers, Liew, CC; Ikeshoji, T; Saito, N; Inomata, H, PROGRESS OF THEORETICAL PHYSICS SUPPLEMENT, (138): 205-210 2000. (abstract)
Structure of supercritical fluid krypton at small scattering angle using parallel molecular dynamics simulation, Jakse, N; Charpentier, I, MOLECULAR SIMULATION, 23 (4-5): 293-306 2000. (abstract)
Parallel molecular dynamics using OPENMP on a shared memory machine, Couturier, R; Chipot, C, COMPUTER PHYSICS COMMUNICATIONS, 124 (1): 49-59 JAN 2000. (abstract)
Constant pressure path integral molecular dynamics studies of quantum effects in the liquid state properties of n-alkanes, Balog, E; Hughes, AL; Martyna, GJ, JOURNAL OF CHEMICAL PHYSICS, 112 (2): 870-880 JAN 8 2000. (abstract)
The diffusion of simple penetrants in tangent site polymer melts, D. R. Rottach, P. A. Tillman, J. D. McCoy, S. J. Plimpton, J. G. Curro, J Chem Phys, 111, 9822-9831 (1999). (abstract)
Large scale molecular dynamics simulation of self-assembly processes in short and long chain cationic surfactants, J. B. Maillet, V. Lachet, P. V. Coveney, Phys Chem Chem Phys, 1, 5277-5290 (1999). (abstract)
Comparisons between integral equation theory and molecular dynamics simulations for realistic models of polyethylene liquids, J. G. Curro, E. B. Webb III, G. S. Grest, J. D. Weinhold, M. Putz, J. D. McCoy, J Chem Phys, 111, 9073 (1999). (abstract)
Spatial correlations of mobility and immobility in a glass-forming Lennard-Jones liquid, C. Donati, S. C. Glotzer, P. H. Poole, W. Kob, S. J. Plimpton, Phys Rev E, 60, 3107-3119 (1999). (abstract)
Parallel/high-performance object-oriented scientific computing, Mohr, B; Bassetti, F; Davis, K; Huttemann, S; Launay, P; Marinescu, DC; Miller, DJ; Vanderwart, RL; Muller, M; Prodan, A, OBJECT-ORIENTED TECHNOLOGY, 1743: 222-239 1999. (abstract)
Large scale simulation of parallel molecular dynamics, Bernard, PE; Gautier, T; Trystram, D, IPPS/SPDP 1999: 13TH INTERNATIONAL PARALLEL PROCESSING SYMPOSIUM & 10TH SYMPOSIUM ON PARALLEL AND DISTRIBUTED PROCESSING, PROCEEDINGS: 638-644 1999. (abstract)
Data-parallel support for numerical irregular problems, Zapata, EL; Plata, O; Asenjo, R; Trabado, GP, PARALLEL COMPUTING, 25 (13-14): 1971-1994 DEC 1999. (abstract)
Simulations of the effect of diblock surfactant spacer molecules on micelle structure and function, Palmer, BJ; Liu, J; Virden, J, LANGMUIR, 15 (22): 7426-7431 OCT 26 1999. (abstract)
Spatial correlations of mobility and immobility in a glass-forming Lennard-Jones liquid, Donati, C; Glotzer, SC; Poole, PH; Kob, W; Plimpton, SJ, PHYSICAL REVIEW E, 60 (3): 3107-3119 SEP 1999. (abstract)
Molecular-dynamics study of ductile and brittle fracture in model noncrystalline solids, Falk, ML, PHYSICAL REVIEW B, 60 (10): 7062-7070 SEP 1 1999. (abstract)
Micro-mesoscopic analysis of interactive phenomena on tribological surfaces, Inoue, H; Sasaki, N; Inoue, Y; Koyama, M, JOURNAL OF JAPANESE SOCIETY OF TRIBOLOGISTS, 44 (6): 403-408 1999. (abstract)
Scalable molecular-dynamics, visualization, and data-management algorithms for materials simulations, Nakano, A; Kalia, RK; Vashishta, P, COMPUTING IN SCIENCE & ENGINEERING, 1 (5): 39-47 SEP-OCT 1999. (abstract)
Influence of wetting properties on hydrodynamic boundary conditions at a fluid/solid interface, Barrat, JL; Bocquet, L, FARADAY DISCUSSIONS, 112: 119-127 1999. (abstract)
Molecular dynamics simulation of penetrant diffusion in amorphous polypropylene: Diffusion mechanisms and simulation size effects, Cuthbert, TR; Wagner, NJ; Paulaitis, ME; Murgia, G; D'Aguanno, B, MACROMOLECULES, 32 (15): 5017-5028 JUL 27 1999. (abstract)
Large slip effect at a nonwetting fluid-solid interface, Barrat, JL; Bocquet, L, PHYSICAL REVIEW LETTERS, 82 (23): 4671-4674 JUN 7 1999. (abstract)
NAMD2: Greater scalability for parallel molecular dynamics, Kale, L; Skeel, R; Bhandarkar, M; Brunner, R; Gursoy, A; Krawetz, N; Phillips, J; Shinozaki, A; Varadarajan, K; Schulten, K, JOURNAL OF COMPUTATIONAL PHYSICS, 151 (1): 283-312 MAY 1 1999. (abstract)
Statistical models of brittle deformation - Part I: Introduction, Krajcinovic, D; Mastilovic, S, INTERNATIONAL JOURNAL OF PLASTICITY, 15 (4): 401-426 1999. (abstract)
Efficient parallel algorithms for molecular dynamics simulations, Murty, R; Okunbor, D, PARALLEL COMPUTING, 25 (3): 217-230 MAR 1999. (abstract)
Molecular dynamics algorithms for path integrals at constant pressure, Martyna, GJ; Hughes, A; Tuckerman, ME, JOURNAL OF CHEMICAL PHYSICS, 110 (7): 3275-3290 FEB 15 1999. (abstract)
Parallel particle simulations of thin-film deposition, McCoy, RA; Deng, YF, INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS, 13 (1): 16-32 SPR 1999. (abstract)
Interactive large-scale soil modeling using distributed high performance computing environments, Carrillo, AR; West, JE; Horner, DA; Peters, JF, INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS, 13 (1): 33-48 SPR 1999. (abstract)
Stringlike cooperative motion in a supercooled liquid, C. Donati, J. F. Douglas, W. Kob, S. J. Plimpton, P. H. Poole, S. C. Glotzer, Phys Rev Lett, 80, 2338-2341 (1998). (abstract)
The effect of added salt on polyelectrolyte structure, M. J. Stevens and S. J. Plimpton, Eur Phys J B, 2, 341-345 (1998). (abstract)
Dislocation nucleation and defect structure during surface indentation, C. L. Kelchner, S. J. Plimpton, J. C. Hamilton, Phys Rev B, 58, 11085-11088 (1998). (abstract)
The structure and thermodynamics of energetically and structurally asymmetric polymer blends, P. A. Tillman, D. R. Rottach, J. D. McCoy, S. J. Plimpton, J. G. Curro, J Chem Phys, 109, 806-814 (1998). (abstract)
Report on a parallel molecular dynamics implementation, Bernard, PE; Trystram, D, PARALLEL COMPUTING: FUNDAMENTALS, APPLICATIONS AND NEW DIRECTIONS, 12: 217-220 1998. (abstract)
Molecular dynamics using p-threads, Chillemi, G; Sanna, N, HIGH-PERFORMANCE COMPUTING AND NETWORKING, 1401: 875-877 1998. (abstract)
Ab initio dynamics of rapid fracture, Abraham, FF; Brodbeck, D; Rudge, WE; Broughton, JQ; Schneider, D; Land, B; Lifka, D; Gerner, J; Rosenkrantz, M; Skovira, J; Gao, H, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 6 (5): 639-670 SEP 1998. (abstract)
Optimization techniques for parallel molecular dynamics using domain decomposition, Putz, M; Kolb, A, COMPUTER PHYSICS COMMUNICATIONS, 113 (2-3): 145-167 OCT 1998. (abstract)
Supercritical vaporization of liquid oxygen droplets using molecular dynamics, Kaltz, TL; Long, LN; Micci, MM; Little, JK, COMBUSTION SCIENCE AND TECHNOLOGY, 136 (1-6): 279-+ 1998. (abstract)
Direct molecular simulation of gradient-driven diffusion, Thompson, AP; Ford, DM; Heffelfinger, GS, JOURNAL OF CHEMICAL PHYSICS, 109 (15): 6406-6414 OCT 15 1998. (abstract)
Direct simulation of hydrodynamic relaxation in microchannels, Palmer, BJ, JOURNAL OF CHEMICAL PHYSICS, 109 (1): 196-207 JUL 1 1998. (abstract)
The structure and thermodynamics of energetically and structurally asymmetric polymer blends, Tillman, PA; Rottach, DR; McCoy, JD; Plimpton, SJ; Curro, JG, JOURNAL OF CHEMICAL PHYSICS, 109 (2): 806-814 JUL 8 1998. (abstract)
Massively parallel dual control volume grand canonical molecular dynamics with LADERA I. Gradient driven diffusion in Lennard-Jones fluids, Heffelfinger, GS; Ford, DM, MOLECULAR PHYSICS, 94 (4): 659-671 JUL 1998. (abstract)
Massively parallel dual control volume grand canonical molecular dynamics with LADERA II. Gradient driven diffusion through polymers, Ford, DM; Heffelfinger, GS, MOLECULAR PHYSICS, 94 (4): 673-683 JUL 1998. (abstract)
Molecular simulation of complex systems using massively parallel supercomputers, Cummings, PT, FLUID PHASE EQUILIBRIA, 144 (1-2): 331-342 FEB 1998. (abstract)
Chromosome structure predicted by a polymer model, Munkel, C; Langowski, J, PHYSICAL REVIEW E, 57 (5): 5888-5896 Part B MAY 1998. (abstract)
Development of a parallel molecular dynamics code on SIMD computers: Algorithm for use of pair list criterion, Roccatano, D; Bizzarri, R; Chillemi, G; Sanna, N; Di Nola, A, JOURNAL OF COMPUTATIONAL CHEMISTRY, 19 (7): 685-694 MAY 1998. (abstract)
Dynamical heterogeneities in a supercooled Lennard-Jones liquid, W. Kob, C. Donati, S. J. Plimpton, P. H. Poole, S. C. Glotzer, Phys Rev Lett, 79, 2827- 2830 (1997). (abstract)
The effect of attractions on the structure and thermodynamics of model polymer blends, P. A. Tillman, D. R. Rottach, J. D. McCoy, S. J. Plimpton, J. G. Curro, J Chem Phys, 107, 4024-4032 (1997). (abstract)
Massively parallel molecular dynamics simulations with EAM potentials, Becquart, CS; Decker, KM; Domain, C; Ruste, J; Souffez, Y; Turbatte, JC; Van Duysen, JC, RADIATION EFFECTS AND DEFECTS IN SOLIDS, 142 (1-4): 9-21 1997. (abstract)
Molecular modelling of polymers 17. Simulation and QSPR analyses of transport behavior in amorphous polymeric materials, Tokarski, JS; Hopfinger, AJ; Hobbs, JD; Ford, DM; Faulon, JLM, COMPUTATIONAL AND THEORETICAL POLYMER SCIENCE, 7 (3-4): 199-214 Part 1 1997. (abstract)
IMD: A software package for molecular dynamics studies on parallel computers, Stadler, J; Mikulla, R; Trebin, HR, INTERNATIONAL JOURNAL OF MODERN PHYSICS C, 8 (5): 1131-1140 OCT 1997. (abstract)
Effect of inhomogeneities on dynamic crack growth in an elastic solid, Xu, XP; Needleman, A; Abraham, FF, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 5 (5): 489-516 SEP 1997. (abstract)
Instability dynamics in three-dimensional fracture: An atomistic simulation, Abraham, FF; Schneider, D; Land, B; Lifka, D; Skovira, J; Gerner, J; Rosenkrantz, M, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 45 (9): 1461-1471 SEP 1997. (abstract)
A molecular dynamics investigation of rapid fracture mechanics, Abraham, FF; Brodbeck, D; Rudge, WE; Xu, XP, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 45 (9): 1595-& SEP 1997. (abstract)
The effect of attractions on the structure and thermodynamics of model polymer blends, Tillman, PA; Rottach, DR; McCoy, JD; Plimpton, SJ; Curro, JG, JOURNAL OF CHEMICAL PHYSICS, 107 (10): 4024-4032 SEP 8 1997. (abstract)
A domain decomposition parallel processing algorithm for molecular dynamics simulations of systems of arbitrary connectivity, Brown, D; Minoux, H; Maigret, B, COMPUTER PHYSICS COMMUNICATIONS, 103 (2-3): 170-186 JUL 1997. (abstract)
Portrait of a crack: Rapid fracture mechanics using parallel molecular dynamics, Abraham, FF, IEEE COMPUTATIONAL SCIENCE & ENGINEERING, 4 (2): 66-77 APR-JUN 1997. (abstract)
Parallel short-range molecular dynamics using the Adhara runtime system, Srinivasan, SG; Ashok, I; Jonsson, H; Kalonji, G; Zahorjan, J, COMPUTER PHYSICS COMMUNICATIONS, 102 (1-3): 28-43 MAY 1997. (abstract)
Dynamic-domain-decomposition parallel molecular dynamics, Srinivasan, SG; Ashok, I; Jonsson, H; Kalonji, G; Zahorjan, J, COMPUTER PHYSICS COMMUNICATIONS, 102 (1-3): 44-58 MAY 1997. (abstract)
World scientific records, Stauffer, D, INTERNATIONAL JOURNAL OF MODERN PHYSICS C-PHYSICS AND COMPUTERS, 7 (5): 759-760 OCT 1996. (abstract)
Large-scale molecular dynamics simulations of fracture growth in alloys, Morrey, WC; Wille, LT, MATERIALS SCIENCE AND ENGINEERING B-SOLID STATE MATERIALS FOR ADVANCED TECHNOLOGY, 37 (1-3): 181-184 FEB 1996. (abstract)
Modelling of phenomena within catalyst particles, Keil, FJ, CHEMICAL ENGINEERING SCIENCE, 51 (10): 1543-1567 MAY 1996. (abstract)
O(N) tight-binding molecular dynamics on massively parallel computers: An orbital decomposition approach, Canning, A; Galli, G; Mauri, F; DeVita, A; Car, R, COMPUTER PHYSICS COMMUNICATIONS, 94 (2-3): 89-102 APR 1996. (abstract)
A new parallel method for molecular dynamics simulation of macromolecular systems, Plimpton, S; Hendrickson, B, JOURNAL OF COMPUTATIONAL CHEMISTRY, 17 (3): 326-337 FEB 1996. (abstract)
A comparison between two massively parallel algorithms for Monte Carlo computer simulation: An investigation in the grand canonical ensemble, Heffelfinger, GS; Lewitt, ME, JOURNAL OF COMPUTATIONAL CHEMISTRY, 17 (2): 250-265 JAN 30 1996. (abstract)
COMPUTATIONAL LIMITS OF CLASSICAL MOLECULAR-DYNAMICS SIMULATIONS, PLIMPTON, S, COMPUTATIONAL MATERIALS SCIENCE, 4 (4): 361-364 NOV 1995. (abstract)
Molecular dynamics simulation of athermal polymer blends: Comparison with integral-equation theory, C. S. Stevenson, J. G. Curro, J. D. McCoy, S. J. Plimpton, J Chem Phys, 103, 1208-1215 (1995). (abstract)
Molecular dynamics simulation of athermal polymer blends: Finite system size considerations, C. S. Stevenson, J. D. McCoy, S. J. Plimpton, J. G. Curro, J Chem Phys, 103, 1200-1207 (1995). (abstract)
Modeling a nematic liquid crystal, S. S. Patnaik, S. J. Plimpton, R. Pachter, W. W. Adams, Liquid Crystals, 19, 213-220 (1995). (abstract)
Molecular-statics and molecular-dynamics study of diffusion along 001 tilt grain boundaries in Ag, C. L. Liu and S. J. Plimpton, Phys Rev B, 51, 4523-4528 (1995). (abstract)
Molecular-dynamics simulations of grain-boundary diffusion in Al using embedded-atom method potentials, C. L. Liu and S. J. Plimpton, J Materials Research, 10, 1589-1592 (1995). (abstract)