COMPUTER SIMULATION OF THE DIELECTRIC PROPERTIES OF LIQUID WATER

被引：34

作者：

Strauch, H. J. ^{[1
]}

Cummings, P. T. ^{[1
]}

机构：

[1] Univ Virginia, Dept Chem Engn, Charlottesville, VA 22901 USA

来源：

MOLECULAR SIMULATION | 1989年 / 2卷 / 1-2期

基金：

美国国家科学基金会;

关键词：

Monte Carlo simulation; water; dielectric properties; Ewald sum;

D O I：

10.1080/08927028908032785

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：

Monte Carlo simulations of water in the NVT ensemble using three models (SPC, TIP4P and TIPS2) are reported. The internal energy, dielectric constant, and the site-site radial distribution functions of liquid water (temperature 300 K and mass density 1 gm cc(-1)) were calculated and compared with experiment. It was found that of the three intermolecular potential models, SPC gives the best dielectric constant. Since SPC also yields acceptable results for the energy and structure, it is judged to be the best among the three models studied.

引用

页码：89 / 104

页数：16

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