Computer simulation of liquids and liquid crystals

被引：19

作者：

Cheung, David L.

Anton, Lucian ^{[1
,2
]}

Allen, Michael P. ^{[1
]}

Masters, Andrew J. ^{[1
]}

机构：

[1] Univ Manchester, Sch Chem Engn & Analyt Sci, Manchester M60 1QD, Lancs, England

[2] INFLPR, Inst Atom Phys, Lab 22, Bucharest, Romania

来源：

COMPUTER PHYSICS COMMUNICATIONS | 2008年 / 179卷 / 1-3期

基金：

英国工程与自然科学研究理事会;

关键词：

molecular simulation; integral equations; bridge function; Monte Carlo;

D O I：

10.1016/j.cpc.2008.01.029

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

Monte Carlo simulations of a variety of hard-particle liquids and liquid mixtures have been conducted in the isotropic liquid region of the phase diagram. The position- and orientation-dependent pairwise structure is computed and the results are compared with integral equation theories, allowing us to examine the closure relations, and evaluate their accuracy, in a direct fashion. The equation of state and stability properties of these phases relative to the nematic liquid crystal phase, are also discussed. (C) 2008 Elsevier B.V. All rights reserved.

引用

页码：61 / 65

页数：5

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