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Molecular Dynamics Simulations of the Mechanical Deformation Behavior of Face-Centered Cubic Metallic Nanowires
LAMMPS fcc deformation behavior mechanical properties
2015/1/12
Nanoscale materials have become an active area of research due to the enhanced mechanical properties of the nanomaterials in comparison to their respective bulk materials. The effect that the size and...
Molecular-dynamics Simulations of Stacking-fault-induced Dislocation Annihilation in Pre-strained Ultrathin Single-crystalline Copper Films
Molecular dynamics dynamic deformation metal structure
2014/12/19
We report results of large-scale molecular-dynamics (MD) simulations of dynamic deformation under biaxial tensile strain of pre-strained single-crystalline nanometerscale- thick face-centered cubic (f...
Atomistic Molecular Dynamics Simulations of Shock Compressed Quartz
Shock wave Molecular Dynamics BKS potential Quartz
2011/8/4
Abstract: Atomistic non-equilibrium molecular dynamics (NEMD) simulations of shock wave compression of quartz have been performed using the so-called BKS semi-empirical potential of van Beest, Kramer ...
Glycine in aerosol water droplets: a critical assessment of Köhler theory by predicting surface tension from molecular dynamics simulations
Glycine aerosol water Kö hler theory surface tension molecular dynamics simulations
2011/1/20
Aerosol particles in the atmosphere are important participants in the formation of cloud droplets and have significant impact on cloud albedo and global climate. According to the Köhler theory wh...
Elastic Constants of Superconducting MgB2 from
Molecular Dynamics Simulations with Shell Model
MgB2 elastic constants shell model molecular dynamics
2007/8/15
2005Vol.44No.5pp.936-940DOI:
Elastic Constants of Superconducting MgB2 from
Molecular Dynamics Simulations with Shell Model
GUO Yun-Dong,1,2 CHEN Xiang-Rong,1,3 YANG Xiang-Dong,1 ...
Molecular Dynamics Simulations of Two-Dimensional Clusters of Charges
Molecular Dynamics Two-Dimensional Clusters of Charges
2010/10/19
We study structural and spectral properties of finite classical systems of N two-dimensional charged particles, confined by a parabolic potential ∝ rn, and interacting via inverse power-law potentials...
Molecular Dynamics Simulations of Super Heated Ni4 Cluster
microcanonical molecular dynamics cluster fragmentation
2010/4/15
The fragmentation mechanism of the super heated Ni4 cluster is studied by employing the microcanonical molecular dynamics simulations and an empirical model potential. Ni4 cluster is heated up above t...
Molecular Dynamics Simulations of the Adsorption of Methylene Blue at Clay Mineral Surfaces
Adsorption of Methylene Blue • Clay Cation-Exchange Capacity Determination • Clay Surface-Area Determination • Molecular Dynamics Simulations
2011/12/6
Abstract: Molecular dynamics simulations were performed of the adsorption of methylene blue (MB) on model beidellite, montmorillonite, and muscovite mica surfaces, using a previously determined empiri...
Molecular dynamics simulations of phase transitions and melting in perovskite MgSiO3 at mantle pressures
Molecular dynamics simulations phase transitions MgSiO3
2012/4/1
The high pressure phase transitions and melting of the mantle mineral MgSiO3 with the perovskite structure were investigated using molecular dynamics (MD) simulations of a large system of atoms on a p...
Molecular dynamics simulations of liquids and glasses in the system NaAlSiO4-SiO2: Physical properties and transport mechanisms
Molecular dynamics simulations liquids glasses NaAlSiO4-SiO2 Physical properties transport mechanisms
2012/4/5
Thermodynamic and transport properties often compositions in the binary system NaAISi04-Si02have beendetermined bythe methodofmoleculardynamics simulation.
Thecomputations wereperformed oncollections...