ACCURATE CALCULATION OF EXCESS THERMAL, INFINITE DILUTION, AND RELATED PROPERTIES OF LIQUID-MIXTURES VIA MOLECULAR-BASED SIMULATION

被引：34

作者：

CHIALVO, AA

机构：

[1] Department of Chemical Engineering, University of Virginia, Charlottesville

来源：

FLUID PHASE EQUILIBRIA | 1993年 / 83卷

关键词：

EXCESS; INFINITE DILUTION; MOLECULAR SIMULATION; MIXTURES; COUPLING PARAMETER; PERTURBATION THEORY;

D O I：

10.1016/0378-3812(93)87003-J

中图分类号：

O414.1 [热力学];

学科分类号：

摘要：

The recently developed single charging-integral method, for the accurate determination of excess thermal and infinite dilution properties of mixtures, is extended to the evaluation of residual thermal properties of pure fluids. The method is applied to testing the thermodynamic consistency of reported theoretical predictions and simulation results for the chemical potential of Lennard-Jones mixtures at infinite dilution. Finally, the rationale behind the test of accuracy for molecular theories of fluids is discussed with an example.

引用

页码：23 / 32

页数：10

共 33 条

[1]

Ben-Naim A., 1974, WATER AQUEOUS SOLUTI

[2] EXCESS PROPERTIES OF LIQUID-MIXTURES FROM PERTURBATION-THEORY - RESULTS FOR MODEL SYSTEMS AND PREDICTIONS FOR REAL SYSTEMS [J].