GIBBS-DUHEM INTEGRATION - A NEW METHOD FOR DIRECT EVALUATION OF PHASE COEXISTENCE BY MOLECULAR SIMULATION

被引：319

作者：

KOFKE, DA

机构：

[1] Department of Chemical Engineering, State University of New York, Buffalo, NY

来源：

MOLECULAR PHYSICS | 1993年 / 78卷 / 06期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1080/00268979300100881

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：

A method that combines the best elements of thermodynamic integration and the Gibbs ensemble technique is proposed for the direct evaluation of phase equilibria by molecular simulation. Given the conditions of coexistence at a single state point, simultaneous but independent NPT simulations of each phase are performed in succession along the saturation line. In each simulation, the pressure is adjusted to satisfy chemical potential equality according to the Gibbs-Duhem equation. Each coexistence point is determined by just one simulation, and particle insertions are never performed or attempted. Vapour-liquid coexistence for the Lennard-Jones model is evaluated, and extensions are discussed.

引用

页码：1331 / 1336

页数：6

共 17 条

[1] Allen M.P., 1987, COMPUTER SIMULATION
[2] [Anonymous], 1988, NUMERICAL RECIPES AR
[3] Carnahan B., 1969, APPL NUMERICAL METHO
[4] Denbigh K., 1971, PRINCIPLES CHEM EQUI
[5] Finlayson B., 1980, NONLINEAR ANAL CHEM
[6] FRENKEL D, 1989, P NATO ASI COMPUTER, P83
[7] FRENKEL D, 1991, LIQUIDS FREEZING GLA, P693
[8] Gear C.W, 1971, NUMERICAL INITIAL VA
[9] KOFKE DA, 1993, IN PRESS J CHEM PHYS, V98
[10] SIMULATION OF PHASE-EQUILIBRIA FOR CHAIN MOLECULES
LASO, M
DE PABLO, JJ
SUTER, UW
[J]. JOURNAL OF CHEMICAL PHYSICS, 1992, 97 (04) : 2817 - 2819

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