On the simulation of vapor-liquid equilibria for alkanes

被引：400

作者：

Nath, SK ^{[1
]}

Escobedo, FA ^{[1
]}

de Pablo, JJ ^{[1
]}

机构：

[1] Univ Wisconsin, Dept Chem Engn, Madison, WI 53706 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 1998年 / 108卷 / 23期

关键词：

D O I：

10.1063/1.476429

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 Monte Carlo simulation study has been conducted to assess the ability of recently proposed force fields to predict orthobaric densities, second virial coefficients, and P-V-T data for short and long alkanes. A new, modified force field is proposed that provides good agreement with experimental phase equilibrium and second virial coefficient data over wide ranges of temperature and chain length. (C) 1998 American Institute of Physics.

引用

页码：9905 / 9911

页数：7

共 37 条

[21] DECANE UNDER SHEAR - A MOLECULAR-DYNAMICS STUDY USING REVERSIBLE NVT-SLLOD AND NPT-SLLOD ALGORITHMS [J].