Fluid mixtures: Contrasts of theoretical and simulation approaches, and comparison with experimental alkane properties

被引:10
|
作者
White, Ronald P. [1 ]
Lipson, Jane E. G. [1 ]
机构
[1] Dartmouth Coll, Dept Chem, Hanover, NH 03755 USA
来源
JOURNAL OF CHEMICAL PHYSICS | 2009年 / 131卷 / 07期
基金
美国国家科学基金会;
关键词
liquid mixtures; liquid-vapour transformations; Monte Carlo methods; organic compounds; INTEGRAL-EQUATION TREATMENT; HARD-SPHERE CHAINS; HYDROCARBON SYSTEMS; PHASE-EQUILIBRIA; VOLUMETRIC BEHAVIOR; LATTICE MIXTURES; HEPTANE SYSTEM; N-ALKANES; BUTANE; MISCIBILITY;
D O I
10.1063/1.3200926
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
In this work we compare lattice and continuum versions of the same theory, as derived in the previous paper (Paper I), to predict the behavior of simple alkane mixtures. In the course of doing this we use characteristic parameters obtained for the pure alkane fluids; no fits of mixture properties are involved. Our two sets of predictions are tested against experimental data and against new Monte Carlo simulation results. The experimental properties of interest include mixed pressure-volume-temperature surfaces, as well as a variety of coexistence diagrams characterizing mixed system liquid-vapor equilibria. We contrast the performance of the lattice and continuum approaches and discuss the results in the context of underlying model approximations as derived in Paper I.
引用
收藏
页数:10
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