FLUCTUATING CHARGE FORCE-FIELDS FOR AQUEOUS-SOLUTIONS

被引：104

作者：

RICK, SW ^{[1
]}

STUART, SJ ^{[1
]}

BADER, JS ^{[1
]}

BERNE, BJ ^{[1
]}

机构：

[1] COLUMBIA UNIV, CTR BIOMOLEC SIMULAT, NEW YORK, NY 10027 USA

来源：

JOURNAL OF MOLECULAR LIQUIDS | 1995年 / 65-6卷

基金：

美国国家卫生研究院;

关键词：

D O I：

10.1016/0167-7322(95)00842-7

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 new molecular dynamics model in which the point charges on atomic sites are allowed to fluctuate in response to the environment has been developed in a previous work (J. Chem. Phys., 101:6151 (1994)). The model and its application to liquid water are briefly reviewed. Various properties of the model are calculated, with emphasis on the bonding characteristics. The water model is also used to investigate the aqueous solvation of formaldehyde.

引用

页码：31 / 40

页数：10

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