Simple transferable intermolecular potential for the molecular simulation of water over wide ranges of state conditions

被引：65
作者：
Chialvo, AA
Cummings, PT
机构：
[1] Univ Tennessee, Dept Chem Engn, Knoxville, TN 37996 USA
[2] Oak Ridge Natl Lab, Div Chem Technol, Oak Ridge, TN 37831 USA
来源：
FLUID PHASE EQUILIBRIA | 1998年 / 150卷
关键词：
water model; polarizability; supercritical; neutron scattering; molecular simulation;
D O I：
10.1016/S0378-3812(98)00277-5
中图分类号：
O414.1 [热力学];
学科分类号：
摘要：
We discuss new developments in our polarizable water model consisting of smeared charges and a self-consistent point dipole polarizability, and compare the structural and polarization results at ambient and a supercritical conditions with those obtained previously with the corresponding simple point charges counterpart. We discuss the outcome of this comparison and make contact with the structural data from neutron scattering with isotopic substitution. (C) 1998 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：73 / 81
页数：9
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