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

Author(s)

Yuji Koyama
Hideki Tanaka
Guangtu Gao
X. C. Zeng

Detail(s)

Original language	English
Pages (from-to)	7926-7931
Journal / Publication	Journal of Chemical Physics
Volume	121
Issue number	16
Publication status	Published - 22 Oct 2004
Externally published	Yes

Link(s)

DOI	DOI https://doi.org/10.1063/1.1801272 Final Published version
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Link to Scopus	https://www.scopus.com/record/display.uri?eid=2-s2.0-8344270231&origin=recordpage
Permanent Link	https://scholars.cityu.edu.hk/en/publications/publication(2bccffc8-4b5e-43bd-8d1d-5a7744e593eb).html

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.

Bibliographic Note

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Citation Format(s)

[ RIS ] [ BibTeX ]

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 Reviews › RGC 21 - Publication in refereed journal › peer-review

Koyama, Y, Tanaka, H, Gao, G & Zeng, XC 2004, 'Melting points and thermal expansivities of proton-dlsordered hexagonal ice with several model potentials', Journal of Chemical Physics, vol. 121, no. 16, pp. 7926-7931. https://doi.org/10.1063/1.1801272

Koyama, Y., Tanaka, H., Gao, G., & Zeng, X. C. (2004). Melting points and thermal expansivities of proton-dlsordered hexagonal ice with several model potentials. Journal of Chemical Physics, 121(16), 7926-7931. https://doi.org/10.1063/1.1801272

Koyama Y, Tanaka H, Gao G, Zeng XC. Melting points and thermal expansivities of proton-dlsordered hexagonal ice with several model potentials. Journal of Chemical Physics. 2004 Oct 22;121(16):7926-7931. doi: 10.1063/1.1801272

Koyama, Yuji ; Tanaka, Hideki ; Gao, Guangtu et al. / Melting points and thermal expansivities of proton-dlsordered hexagonal ice with several model potentials. In: Journal of Chemical Physics. 2004 ; Vol. 121, No. 16. pp. 7926-7931.