MOLECULAR SIMULATION OF LIQUID-LIQUID EQUILIBRIA FOR LENNARD-JONES FLUIDS

被引：25

作者：

GUO, MX ^{[1
]}

LI, YG ^{[1
]}

LI, ZC ^{[1
]}

LU, JF ^{[1
]}

机构：

[1] TSING HUA UNIV,DEPT CHEM ENGN,BEIJING 10084,PEOPLES R CHINA

来源：

FLUID PHASE EQUILIBRIA | 1994年 / 98卷

关键词：

THEORY; COMPUTER SIMULATION; LIQUID LIQUID EQUILIBRIA; GIBBS ENSEMBLE; MONTE-CARLO; LENNARD-JONES;

D O I：

10.1016/0378-3812(94)80112-6

中图分类号：

O414.1 [热力学];

学科分类号：

摘要：

In this work, the liquid-liquid phase behavior of Lennard-Jones fluids was simulated by a Gibbs ensemble Monte Carlo (GEMC) method. To improve the convergence of simulation on such high-density systems, an ''Internal Identity Interchange'' move was proposed and added to the original GEMC method. Five binary mixtures were designed to examine the effects of various molecular parameters on the immiscibility of the two coexistence liquid phases. To study the influences of the two cross-molecular parameters (epsilon12 and sigma12) on the immiscibility of the coexistence liquid phases, the Lorentz-Berthelot combining rules were linearly scaled through multiplication by two constants.

引用

页码：129 / 139

页数：11

共 17 条

[1]

Allen M.P., 1990, COMPUTER SIMULATION, DOI DOI 10.1093/OSO/9780198803195.001.0001

[2] PHASE-EQUILIBRIA FOR FLUID MIXTURES FROM MONTE-CARLO SIMULATION [J].

DEPABLO, JJ ;

PRAUSNITZ, JM .

FLUID PHASE EQUILIBRIA, 1989, 53 :177-189

[3] MOLECULAR SIMULATION OF WATER ALONG THE LIQUID VAPOR COEXISTENCE CURVE FROM 25-DEGREES-C TO THE CRITICAL-POINT [J].

DEPABLO, JJ ;

PRAUSNITZ, JM ;

STRAUCH, HJ ;

CUMMINGS, PT .

JOURNAL OF CHEMICAL PHYSICS, 1990, 93 (10) :7355-7359

[4] VAPOR-LIQUID-EQUILIBRIA FOR POLYATOMIC FLUIDS FROM SITE SITE COMPUTER-SIMULATIONS - PURE HYDROCARBONS AND BINARY-MIXTURES CONTAINING METHANE [J].

DEPABLO, JJ ;

BONNIN, M ;

PRAUSNITZ, JM .

FLUID PHASE EQUILIBRIA, 1992, 73 (03) :187-210

[5] MOLECULAR SIMULATION OF THE ENTHALPIES OF ARGON(1)+METHANE(2) AT DIFFERENT TEMPERATURES AND PRESSURES [J].

GUO, MX ;

LI, YG ;

WANG, WC ;

LU, HZ .

THERMOCHIMICA ACTA, 1993, 221 (02) :163-170

[6]

GUO MX, 1991, THESIS BEIJING I CHE

[7] LIQUID-LIQUID EQUILIBRIA IN BINARY-SYSTEMS - MONTE-CARLO SIMULATIONS FOR CALCULATING THE EFFECT OF NONRANDOM MIXING [J].

LAMBERT, SM ;

SOANE, DS ;

PRAUSNITZ, JM .

FLUID PHASE EQUILIBRIA, 1993, 83 (pt 2) :59-68

[8] PHASE-EQUILIBRIA BY SIMULATION IN THE GIBBS ENSEMBLE - ALTERNATIVE DERIVATION, GENERALIZATION AND APPLICATION TO MIXTURE AND MEMBRANE EQUILIBRIA [J].

PANAGIOTOPOULOS, AZ ;

QUIRKE, N ;

STAPLETON, M ;

TILDESLEY, DJ .

MOLECULAR PHYSICS, 1988, 63 (04) :527-545

[9] DIRECT DETERMINATION OF PHASE COEXISTENCE PROPERTIES OF FLUIDS BY MONTE-CARLO SIMULATION IN A NEW ENSEMBLE [J].

PANAGIOTOPOULOS, AZ .

MOLECULAR PHYSICS, 1987, 61 (04) :813-826

[10]

PANAGIOTOPOULOS AZ, 1988, P INT S THERM CHEM E, P819

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