REACTION FIELD, SCREENING, AND LONG-RANGE INTERACTIONS IN SIMULATIONS OF IONIC AND DIPOLAR SYSTEMS

被引：44
作者：
BARKER, JA
机构：
[1] IBM Research Division, Almaden Research Center K31/801, San Jose, CA 95120-6099
来源：
MOLECULAR PHYSICS | 1994年 / 83卷 / 06期
关键词：
D O I：
10.1080/00268979400101781
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：
A method for including the long-range effects of the Coulombic interactions of ions and dipoles in computer simulations of ionic systems is described. It combines the idea of the 'reaction field' often used in the simulation of dipolar materials with the ideas of the Debye-Huckel theory of electrolyte solutions. The result is a relatively simple and tractable computational scheme which incorporates the effects of dielectric and Debye screening.
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页码：1057 / 1064
页数：8
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