A NEW SIMULATION METHOD FOR THE GRAND CANONICAL ENSEMBLE

被引：10
|
作者：
SHING, KS
AZADIPOUR, SR
机构：
[1] Department of Chemical Engineering, University of Southern California, Los Angeles
来源：
CHEMICAL PHYSICS LETTERS | 1992年 / 190卷 / 3-4期
基金：
美国国家科学基金会;
关键词：
D O I：
10.1016/0009-2614(92)85356-F
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：
We describe a new algorithm for implementing Monte Carlo simulation in the grand canonical ensemble. Instead of physically adding or deleting molecules to generate concentration fluctuations, parallel sequences of canonical ensemble configurations of various compositions are generated. Appropriate combination of chains of configurations from each of these sequences are selected according to the prescription of the grand canonical probability distribution. The new method is illustrated for a test case of isotopic Lennard-Jones mixtures. Compared to the algorithms currently in use, much smaller and more regular fluctuations are observed leading to rapid convergence.
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页码：386 / 390
页数：5
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