A coarse-grained molecular dynamics model for crystalline solids

被引：42
|
作者：
Li, Xiantao [1 ]
机构：
[1] Penn State Univ, Dept Math, University Pk, PA 16802 USA
来源：
INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN ENGINEERING | 2010年 / 83卷 / 8-9期
关键词：
molecular dynamics; coarse-graining; LANGEVIN EQUATION APPROACH; BOUNDARY-CONDITIONS; SURFACE SCATTERING; CONTINUUM; SIMULATION;
D O I：
10.1002/nme.2892
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
A general mathematical framework for coarse-graining molecular dynamics (MD) model for solid system is presented. The formulation is based directly on the full MD model. The reduction of the atomic degrees of freedom is accomplished using the Mori-Zwanzig projection method. We also demonstrate how to simplify the model under this framework to make the numerical implementation much easier. Copyright (C) 2010 John Wiley & Sons, Ltd.
引用
收藏
页码：986 / 997
页数：12
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