A POLARIZABLE, DISSOCIATING MOLECULAR-DYNAMICS MODEL FOR LIQUID WATER

被引：134

作者：

HALLEY, JW ^{[1
]}

RUSTAD, JR ^{[1
]}

RAHMAN, A ^{[1
]}

机构：

[1] PACIFIC NW LAB, RICHLAND, WA 99352 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 1993年 / 98卷 / 05期

关键词：

D O I：

10.1063/1.465046

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 describe a molecular dynamics model for dissociable, polarizable water. The model, which describes both the static and dynamic properties of real water quite reasonably, contains the following features: Self-consistent local fields are calculated in an extension of an earlier algorithm in which the dipole moments of the water are treated as dynamical variables. An intramolecular three-body potential assures that the molecular properties of water are in agreement with experiment. Ewald methods are used to take account of monopole-dipole and dipole-dipole as well as monopole-monopole interactions. The model was optimized using a Monte Carlo procedure in the parameter space which is described.

引用

页码：4110 / 4119

页数：10

共 25 条

[1]

Allen M.P., 1987, COMPUTER SIMULATION

[2] COOPERATIVE EFFECTS IN SIMULATED WATER [J].