作者
Athanassios Z Panagiotopoulos, Nicholas Quirke, M Stapleton, DJ Tildesley
发表日期
1988/3/1
期刊
Molecular Physics
卷号
63
期号
4
页码范围
527-545
出版商
Taylor & Francis Group
简介
The Gibbs-ensemble Monte Carlo simulation methodology for phase equilibrium calculations proposed by Panagiotopoulos [1] is generalized and applied to mixture and membrane equilibria. An alternative derivation of the Gibbs simulation criteria based on the limiting distributions for the appropriate statistical mechanical ensembles is presented. The method is then generalized for the calculation of phase equilibria of mixtures by simulation in a constantpressure Gibbs ensemble and the calculation of equilibria across semipermeable membranes with an imposed osmotic pressure difference. The method is used to calculate phase equilibria for binary mixtures of Lennard-Jones molecules. Good agreement is found with published results obtained using other simulation techniques. The computer time required for the Gibbs method is only a small fraction of the corresponding requirement for previously available …
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