MONTE CARLO SIMULATION OF LIQUID WATER AND AN EVALUATION OF THERMODYNAMIC PROPERTIES

被引：9
|
作者：
Honda, Kazuhiko [1 ]
Kitaura, Kazuo [2 ]
Nishimoto, Kichisuke [1 ]
机构：
[1] Osaka City Univ, Dept Chem, Sumiyosi Ku, Osaka 558, Japan
[2] Inst Mol Sci, Okazaki, Aichi 444, Japan
来源：
MOLECULAR SIMULATION | 1991年 / 6卷 / 4-6期
关键词：
Liquid water; thermodynamic properties; partition function; Monte Carlo simulation;
D O I：
10.1080/08927029108022436
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 were performed on liquid water using a new intermolecular potential function. For the evaluation of the thermodynamic properties of liquid water, simple expressions were proposed for the energies and the partition function, which reproduces the results of simulations reasonably. Various thermodynamic properties including heat capacities and compressibility were obtained from the partition function. The anomalous properties of liquid water were well reproduced by the calculation.
引用
收藏
页码：275 / 289
页数：15
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