A simple analytical model of water

被引:17
|
作者
Truskett, TM [1 ]
Dill, KA
机构
[1] Univ Texas, Dept Chem Engn, Austin, TX 78712 USA
[2] Univ Texas, Inst Theoret Chem, Austin, TX 78712 USA
[3] Univ Calif San Francisco, Dept Pharmaceut Chem, San Francisco, CA 94143 USA
关键词
water; statistical mechanics; analytical model; hydrogen-bonding; phase diagram; thermodynamic anomalies;
D O I
10.1016/S0301-4622(03)00107-8
中图分类号
Q5 [生物化学]; Q7 [分子生物学];
学科分类号
071010 ; 081704 ;
摘要
Water is an unusual liquid. It expands upon freezing, has minima in its volume, heat capacity, and isothermal compressibility with temperature, and shows signs of a first-order phase transition when supercooled. These anomalies disappear at high pressures. We review a recent analytical theory that predicts water's thermal properties and the main features of its phase diagram, including multiple crystalline phases and a fluid-fluid transition in the supercooled liquid. It also predicts a fragile-to-strong crossover in supercooled water's temperature-dependent relaxation processes. The theory is based on a simplified model for how triplets of waters interact via hydrogen bonds, steric repulsions, and dispersion attractions. It is designed to give simple insights into the microscopic origins of water's properties. (C) 2003 Elsevier Science B.V. All rights reserved.
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页码:449 / 459
页数:11
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