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

Yuji Koyama; Hideki Tanaka; Guangtu Gao; X. C. Zeng

doi:10.1063/1.1801272

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

Yuji Koyama, Hideki Tanaka, Guangtu Gao, X. C. Zeng

Research output: Contribution to journal › Article › peer-review

68 Scopus citations

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.

Original language	English (US)
Pages (from-to)	7926-7931
Number of pages	6
Journal	Journal of Chemical Physics
Volume	121
Issue number	16
DOIs	https://doi.org/10.1063/1.1801272
State	Published - Oct 22 2004
Externally published	Yes

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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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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AU - Koyama, Yuji

AU - Tanaka, Hideki

AU - Gao, Guangtu

AU - Zeng, X. C.

PY - 2004/10/22

Y1 - 2004/10/22

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

Abstract

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