Intermolecular potentials for branched alkanes and the vapour-liquid phase equilibria of n-heptane, 2-methylhexane, and 3-ethylpentane

被引：120
|
作者：
Siepmann, JI [1 ]
Martin, MG [1 ]
Mundy, CJ [1 ]
Klein, ML [1 ]
机构：
[1] UNIV PENN,DEPT CHEM,PHILADELPHIA,PA 19104
来源：
MOLECULAR PHYSICS | 1997年 / 90卷 / 05期
关键词：
D O I：
10.1080/00268979709482654
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：
Configurational bias Monte Carlo calculations in the Gibbs ensemble have been used to perform direct simulations of the vapour-liquid phase equilibria of three heptane isomers: n-heptane, 2-methylhexane, and 3-ethylpentane. The simulations were carried out using isotropic united-atom representations of the Lennard-Jones type for the CH3, CH2 and CH groups. The aim of these calculations is to extend our force field, previously derived for linear alkanes, to branched alkanes by fitting new interaction parameters for methyl and ethyl branches.
引用
收藏
页码：687 / 693
页数：7
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