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

研究成果 › 査読

67 被引用数 (Scopus)

抄録

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.

本文言語	English
ページ（範囲）	7926-7931
ページ数	6
ジャーナル	Journal of Chemical Physics
巻	121
号	16
DOI	https://doi.org/10.1063/1.1801272
出版ステータス	Published - 10月 22 2004

ASJC Scopus subject areas

物理学および天文学（全般）
物理化学および理論化学

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10.1063/1.1801272

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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

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