A METHOD FOR THE DIRECT CALCULATION OF CHEMICAL-POTENTIALS FOR DENSE CHAIN SYSTEMS

被引：229

作者：

SIEPMANN, JI

机构：

[1] Department of Chemistry, University of Cambridge, Cambridge, CB2 1EW, Lensfield Road

来源：

MOLECULAR PHYSICS | 1990年 / 70卷 / 06期

关键词：

D O I：

10.1080/00268979000101591

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：

The aim of this paper is to propose a new way to calculate the chemical potential for dense systems containing flexible chain molecules by a Widom-type insertion technique. The method makes use of the self-avoiding random-walk algorithm of Rosenbluth and Rosenbluth. We report some results for the calculation of the chemical potential for a simple monolayer system, originally simulated by Whittington and Chapman. To our knowledge, the chemical potential of a chain system has never been calculated before using a direct approach. © 1990 Taylor & Francis Ltd.

引用

页码：1145 / 1158

页数：14

共 11 条

[1]

Allen M.P., 1987, COMPUTER SIMULATION

[2]

FRENKEL D, 1988, UNPUB LECTURE NOTES

[3]

FRENKEL D, 1986, 97TH P INT E FERM SC, P151

[4] MONTE-CARLO CALCULATION OF THE AVERAGE EXTENSION OF MOLECULAR CHAINS [J].