Molecular dynamics simulations

作者：Kurt Binder, Jürgen Horbach, Walter Kob, Wolfgang Paul, Fathollah Varnik · 发表于：Journal of Physics Condensed Matter · 年份：2004 · DOI：10.1088/0953-8984/16/5/006 · 被引用次数：206 · 研究领域：Material Dynamics and Properties、Theoretical and Computational Physics、Phase Equilibria and Thermodynamics

A tutorial introduction to the technique of molecular dynamics (MD) is given, and some characteristic examples of applications are described. The purpose and scope of these simulations and the relation to other simulation methods is discussed, and the basic MD algorithms are described. The sampling of intensive variables (temperature T , pressure p ) in runs carried out in the microcanonical ( NV E ) ensemble ( N = particle number, V = volume, E = energy) is discussed, as well as the realization of other ensembles (e.g. the NV T ensemble). For a typical application example, molten SiO 2 , the estimation of various transport coefficients (self-diffusion constants, viscosity, thermal conductivity) is discussed. As an example of non-equilibrium molecular dynamics, a study of a glass-forming polymer melt under shear is mentioned.