Molecular simulation of vapor-liquid phase equilibria of hydrogen sulfide and its mixtures with alkanes

被引：86

作者：

Nath, SK ^{[1
]}

机构：

[1] Accelrys Inc, San Diego, CA 92121 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2003年 / 107卷 / 35期

关键词：

D O I：

10.1021/jp034140h

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 new set of force field parameters for a three-point potential model of hydrogen sulfide (H2S) is proposed, based on fitting of the experimental saturation densities. The proposed model also reproduces well the critical properties and vapor-phase dipole moment of the substance. The new model is used to study vapor-liquid phase equilibria of binary mixtures of hydrogen sulfide with alkanes of various lengths. Results of binary phase equilibria simulations are found to be in good agreement with available experimental data.

引用

页码：9498 / 9504

页数：7

共 31 条

[1]

*ACC INC, 2003, MAT STUD MOD DMOL3 M

[2]

ATKINS PW, 1990, PHYSICAL CHEM

[3]

Burden RL., 1989, NUMERICAL ANAL

[4] Monte Carlo calculations for alcohols and their mixtures with alkanes. Transferable potentials for phase equilibria. 5. United-atom description of primary, secondary, and tertiary alcohols [J].