Triple points and coexistence properties of the dense phases of water calculated using computer simulation

被引：24

作者：

Abascal, Jose L. F. ^{[1
]}

Sanz, Eduardo ^{[1
]}

Vega, Carlos ^{[1
]}

机构：

[1] Univ Complutense, Fac Ciencias Quim, Dept Quim Fis, E-28040 Madrid, Spain

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2009年 / 11卷 / 03期

关键词：

MOLECULAR-DYNAMICS SIMULATIONS; INTERMOLECULAR POTENTIAL MODEL; EFFECTIVE PAIR POTENTIALS; DISORDERED HEXAGONAL ICE; SOLID-FLUID COEXISTENCE; MONTE-CARLO; SPC/E MODEL; FREE-ENERGY; MELTING TEMPERATURE; LIQUID;

D O I：

10.1039/b812832d

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：

In recent years our group has performed a thorough study of the dense region of the phase diagram of water. In this paper we report the numerical results for the triple points and for the change in volume, Delta nu, and enthalpy, Delta H, along the coexistence lines involving liquid water and/or ices ih (hexagonal), II, III, V and VI for several simple water models. The predictions for Dv using the TIP4P/2005 model are in excellent agreement with the experimental values. As to DH for the same model, the computer simulation results are also satisfactory although there are small but significant differences between simulation and experiment.

引用

页码：556 / 562

页数：7

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