Evaluation of pressure tensor in constant-volume simulations of hard and soft convex bodies

被引：13

作者：

Allen, Michael P. ^{[1
]}

机构：

[1] Univ Warwick, Dept Phys, Coventry CV4 7AL, W Midlands, England

[2] Univ Warwick, Ctr Comp Sci, Coventry CV4 7AL, W Midlands, England

来源：

JOURNAL OF CHEMICAL PHYSICS | 2006年 / 124卷 / 21期

基金：

英国工程与自然科学研究理事会;

关键词：

D O I：

10.1063/1.2202352

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A method for calculating the pressure tensor in constant-volume Monte Carlo simulations of convex bodies is presented. In contrast to other approaches, the method requires only an isotropic scaling of the simulation box and the counting of simple geometric quantities characterizing overlapping pairs. Nonsphericity presents no special difficulties. The result is expressed as a sum of pairwise contributions and can therefore be used to compute pressure tensor profiles in a conventional way. (c) 2006 American Institute of Physics.

引用

页数：4

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