Site-renormalised molecular fluid theory: on the utility of a two-site model of water

被引：34

作者：

Dyer, Kippi M. ^{[1
]}

Perkyns, John S. ^{[1
]}

Stell, George ^{[2
]}

Pettitt, B. Montgomery ^{[1
]}

机构：

[1] Univ Houston, Dept Chem, Houston, TX 77004 USA

[2] SUNY Stony Brook, Dept Chem, Stony Brook, NY 11794 USA

来源：

MOLECULAR PHYSICS | 2009年 / 107卷 / 4-6期

关键词：

integral equations; water; ionic solutions; EXPANSION; EQUATION;

D O I：

10.1080/00268970902845313

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：

We propose a simple, two-site model of water, using the familiar three-site Simple Point Charge (SPC) model as a guide. We briefly examine the resulting dielectric and solvation properties of the bulk fluid, both pure and in a three component mixture of apolar or ionic simple fluid solutes, using integral equation methods. The results confirm a practical utility of this simplified model, and the essential predictive properties of the site-renormalised molecular fluid theory.

引用

页码：423 / 431

页数：9

共 18 条

[1]

Berendsen H. J. C., 1981, Intermol. Forces, P331

[2] INVARIANT EXPANSION FOR 2-BODY CORRELATIONS - THERMODYNAMIC FUNCTIONS, SCATTERING, AND ORNSTEIN-ZERNIKE EQUATION [J].