位点重整化分子流体理论：关于水的双位点模型的效用
Site-renormalised molecular fluid theory: on the utility of a two-site model of water.
作者信息
Dyer Kippi M, Perkyns John S, Stell George, Pettitt B Montgomery
机构信息
Chemistry Department, University of Houston, Houston, TX 77004-5003, USA.
出版信息
Mol Phys. 2009;107(4-6):423-431. doi: 10.1080/00268970902845313.
Abstract
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.
摘要
我们提出了一种简单的双位点水模型，以大家熟知的三位点简单点电荷（SPC）模型为指导。我们使用积分方程方法简要研究了纯体相流体以及与非极性或离子型简单流体溶质形成的三元混合物的介电和溶剂化性质。结果证实了这种简化模型的实际效用，以及位点重整化分子流体理论的基本预测性质。
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