The melting temperature of the six site potential model of water

被引：69

作者：

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

Garcia Fernandez, Ramon

Vega, Carlos

Carignano, Marcelo A.

机构：

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

[2] Purdue Univ, Dept Chem, W Lafayette, IN 47907 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2006年 / 125卷 / 16期

关键词：

D O I：

10.1063/1.2360276

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：

The melting temperature of the six site potential of water is calculated using two different methods. The first one combines free energy calculations with Hamiltonian Gibbs-Duhem integration. The second method is based on the evolution (melting or freezing) of an explicit liquid-ice interface. Both methods yield very similar results, so we propose 289 K as the melting temperature of the model.© 2006 American Institute of Physics.

引用

页数：2

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