A CONSTRAINT ALGORITHM FOR THE COMPUTER-SIMULATION OF COMPLEX MOLECULAR LIQUIDS

被引：29

作者：

MORRISS, GP ^{[1
]}

EVANS, DJ ^{[1
]}

机构：

[1] AUSTRALIAN NATL UNIV,RES SCH CHEM,CANBERRA,ACT 2601,AUSTRALIA

来源：

COMPUTER PHYSICS COMMUNICATIONS | 1991年 / 62卷 / 2-3期

关键词：

D O I：

10.1016/0010-4655(91)90099-7

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

We describe a general constraint method for simulating complex molecular liquids containing many internal degrees of freedom. The method is illustrated by application to n-alkanes, branched alkanes and star-polymers. The constraint algorithm is generalised to obtain the nonequilibrium molecular dynamics (NEMD) method for the calculation of the shear viscosity, far from equilibrium. The method is proposed to study the rheological behavior of lubricant and polymer-like molecules.

引用

页码：267 / 278

页数：12

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