Thermodynamic perturbation theory for associating fluids with small bond angles: Effects of steric hindrance, ring formation, and double bonding

被引：36

作者：

Marshall, Bennett D. ^{[1
]}

Chapman, Walter G. ^{[1
]}

机构：

[1] Rice Univ, Dept Chem & Biomol Engn, Houston, TX 77005 USA

来源：

PHYSICAL REVIEW E | 2013年 / 87卷 / 05期

关键词：

DIRECTIONAL ATTRACTIVE FORCES; DENSITY-FUNCTIONAL THEORY; SYSTEMS; PATCHY; MODEL;

D O I：

10.1103/PhysRevE.87.052307

中图分类号：

O35 [流体力学]; O53 [等离子体物理学];

学科分类号：

070204 ; 080103 ; 080704 ;

摘要：

We develop a comprehensive approach to model associating fluids with small bond angles using Wertheim's perturbation theory. We show theoretically and through Monte Carlo simulations that as bond angle is varied various modes of association become dominant. The theory is shown to be in excellent agreement with Monte Carlo simulation for the prediction of the internal energy, pressure, and fractions in rings and chains, double bonded over the full range of bond angles.

引用

页数：12

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