Molecular dynamics simulations

Abstract

A tutorial introduction to the technique of Molecular Dynamics (MD) is given,\nand some characteristic examples of applications are described. The purpose and\nscope of these simulations and the relation to other simulation methods is\ndiscussed, and the basic MD algorithms are described. The sampling of intensive\nvariables (temperature T, pressure p) in runs carried out in the microcanonical\n(NVE) ensemble (N= particle number, V = volume, E = energy) is discussed, as\nwell as the realization of other ensembles (e.g. the NVT ensemble). For a\ntypical application example, molten SiO2, the estimation of various transport\ncoefficients (self-diffusion constants, viscosity, thermal conductivity) is\ndiscussed. As an example of Non-Equilibrium Molecular Dynamics (NEMD), a study\nof a glass-forming polymer melt under shear is mentioned.\n