Melting points and thermal expansivities of proton-dlsordered hexagonal ice with several model potentials

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

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Author(s)

Detail(s)

Original languageEnglish
Pages (from-to)7926-7931
Journal / PublicationJournal of Chemical Physics
Volume121
Issue number16
Publication statusPublished - 22 Oct 2004
Externally publishedYes

Abstract

A method of free energy calculation, which enables to cover a wide range of pressure and temperature, was proposed. The melting point of the proton-disordered hexagonal TIP5P model ice was calculated over wide temperature-pressure range. The free energy of liquid water was calculated for TIP4P and TIP5P models. It was found that the melting temperature decreased as the pressure was increased. The thermal expansivity of the model ices were calculated, and negative thermal expansivity was observed at the low temperature region for the TIP4P ice.

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Citation Format(s)

Melting points and thermal expansivities of proton-dlsordered hexagonal ice with several model potentials. / Koyama, Yuji; Tanaka, Hideki; Gao, Guangtu et al.
In: Journal of Chemical Physics, Vol. 121, No. 16, 22.10.2004, p. 7926-7931.

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review