Solvation effects in the CF1 central force model of water: Molecular dynamics simulations

被引：7

作者：

Arthur, JW ^{[1
]}

Haymet, ADJ ^{[1
]}

机构：

[1] Univ Sydney, Sch Chem, Sydney, NSW 2006, Australia

来源：

FLUID PHASE EQUILIBRIA | 1998年 / 150卷

关键词：

water; molecular simulation; central force potentials; model; Ewald sums;

D O I：

10.1016/S0378-3812(98)00279-9

中图分类号：

O414.1 [热力学];

学科分类号：

摘要：

Molecular dynamics simulations are used to study the properties of water modelled by the CF1 potential. The shifted-force CF1 model of water is introduced and studied. By shifting the force and potential curves in such a way as to remove the long-range Coulomb tail, it is possible to form short-range potentials which capture a few features of the actual CF1 potentials. (C) 1998 Elsevier Science B.V. AU rights reserved.

引用

页码：91 / 96

页数：6

共 5 条

[1] THE ROLE OF LONG RANGED FORCES IN DETERMINING THE STRUCTURE AND PROPERTIES OF LIQUID WATER [J].