Molecular Dynamics Approach and its Application in the Analysis of Multi-Scale
Molecular Dynamics Approach and its Application in the Analysis of Multi-Scale
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分子动力学方法及其在多尺度分析中的应用
DOI：
10.4028/www.scientific.net/amm.444-445.1364
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发表时间：
2013
期刊：
影响因子：
--
通讯作者：
Junshi Guo
中科院分区：
文献类型：
--
作者：
W. Gai;R. Guo;Junshi Guo
材料行为的数值模拟可以作为一种通用的，有效的和低成本的工具，用于开发材料行为的理解。数值模拟方法包括量子力学、分子动力学、Voronoi胞元有限元法和有限元法等，这些方法本身对于计算力学中的许多基本问题都是不够的，这些不足导致了多尺度方法的出现。介绍了连续介质力学与分子动力学耦合的微尺度系统多尺度建模方法。本文介绍了分子动力学多尺度模拟的基本方法，并对分子动力学模拟的一般过程进行了综述。
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.
DOI：
10.1002/9780470972281
发表时间：
2010-12
期刊：
Procedia Computer Science
影响因子：
--
作者：
Jinghong Fan
通讯作者：
Jinghong Fan