A parallel algorithm for molecular dynamics simulation of branched molecules

被引：26

作者：

Jabbarzadeh, A ^{[1
]}

Atkinson, JD ^{[1
]}

Tanner, RI ^{[1
]}

机构：

[1] Univ Sydney, Sch Aerosp Mech & Mechatron Engn, Sydney, NSW 2006, Australia

来源：

COMPUTER PHYSICS COMMUNICATIONS | 2003年 / 150卷 / 02期

基金：

澳大利亚研究理事会;

关键词：

molecular dynamics; branched molecules computer simulation; molecular structure; boundary lubrication and parallel processing;

D O I：

10.1016/S0010-4655(02)00631-8

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

To get an insight into the effects of molecular architecture in the behaviour of thin lubricant films we have devised an algorithm for simulation of branched molecules. We have used this algorithm successfully to simulate branched isomers of C-30 However the algorithm is flexible enough to be used for the simulation of more complex branched molecules. The resulting algorithm can be used in molecular dynamics simulation of branched molecules and could be helpful in designing new materials at the molecular level. (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：65 / 84

页数：20

共 21 条

[1] Configurational bias Gibbs ensemble Monte Carlo simulation of vapor-liquid equilibria of linear and short-branched alkanes [J].