Molecular Dynamics Simulations

摘要: A tutorial introduction to the technique of molecular dynamics (MD) is given, and some characteristic examples applications are described. The purpose scope these simulations relation other simulation methods discussed, basic MD algorithms sampling intensive variables (temperature T, pressure p) in runs carried out microcanonical (NV E) ensemble (N = particle number, V volume, E energy) as well realization ensembles (e.g. NV T ensemble). For a typical application example, molten SiO2, estimation various transport coefficients (self-diffusion constants, viscosity, thermal conductivity) discussed. As an example non-equilibrium dynamics, study glass-forming polymer melt under shear mentioned.