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.
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页码：1145 / 1158
页数：14
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