Mean-field theory of ice phase stability

被引：6
|
作者：
Woo, HJ [1 ]
Monson, PA [1 ]
机构：
[1] Univ Massachusetts, Dept Chem Engn, Amherst, MA 01003 USA
来源：
JOURNAL OF CHEMICAL PHYSICS | 2003年 / 118卷 / 15期
关键词：
D O I：
10.1063/1.1560935
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 simple mean-field theory for the free energy of ice phases applicable to any of the widely used intermolecular potential models of water is proposed. The energetic effect of the hydrogen bond network is calculated via a set of self-consistent equations for the mean multipole moments of each molecule, which serve as the order parameters. An application to the TIP4P model of water yields results in good agreement with simulations, and produces a phase diagram in qualitative agreement with experiment. (C) 2003 American Institute of Physics.
引用
收藏
页码：7005 / 7011
页数：7
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