Molecular Dynamics Approach and its Application in the Analysis of Multi-Scale

Abstract

Numerical simulation of the behavior of materials can be used as a versatile, efficient and low cost tool for developing an understanding of material behavior [. The numerical simulation methods include quantum mechanics, molecular dynamics, Voronoi cell finite element method and finite element method et al. These methods themselves are not sufficient for many fundamental problems in computational mechanics, and the deficiencies lead to the thrust of multiple-scale methods. The multi-scale method to model micro-scale systems by coupled continuum mechanics and molecular dynamics was introduced. This paper describes the basic methods of multi-scale and general simulation process of molecular dynamics was reviewed.