The melting temperature of proton-disordered hexagonal ice: A computer simulation of 4-site transferable intermolecular potential model of water

G. T. Gao; X. C. Zeng; Hideki Tanaka

doi:10.1063/1.481457

The melting temperature of proton-disordered hexagonal ice: A computer simulation of 4-site transferable intermolecular potential model of water

G. T. Gao, X. C. Zeng, Hideki Tanaka

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92 Citations (Scopus)

Abstract

We report computer simulation results of free energies of proton-disordered hexagonal ice and liquid water at atmospheric pressure with the 4-site transferable intermolecular potential model of water. A new reference system is used to calculate the free energy of the ice phase. The melting point of proton-disordered hexagonal ice at atmospheric pressure is found to be T_m = 238 (±7) K. This result is consistent with a previous estimation, 230 K<T_m<250 K, from molecular dynamic simulation of the surface melting of the proton-disordered hexagonal ice [G.-J. Kroes, Surf. Sci. 275, 365 (1992)].

Original language	English
Pages (from-to)	8534-8538
Number of pages	5
Journal	Journal of Chemical Physics
Volume	112
Issue number	19
DOIs	https://doi.org/10.1063/1.481457
Publication status	Published - May 15 2000

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1063/1.481457

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abstract = "We report computer simulation results of free energies of proton-disordered hexagonal ice and liquid water at atmospheric pressure with the 4-site transferable intermolecular potential model of water. A new reference system is used to calculate the free energy of the ice phase. The melting point of proton-disordered hexagonal ice at atmospheric pressure is found to be Tm = 238 (±7) K. This result is consistent with a previous estimation, 230 K<Tm<250 K, from molecular dynamic simulation of the surface melting of the proton-disordered hexagonal ice [G.-J. Kroes, Surf. Sci. 275, 365 (1992)].",

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AU - Zeng, X. C.

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PY - 2000/5/15

Y1 - 2000/5/15

N2 - We report computer simulation results of free energies of proton-disordered hexagonal ice and liquid water at atmospheric pressure with the 4-site transferable intermolecular potential model of water. A new reference system is used to calculate the free energy of the ice phase. The melting point of proton-disordered hexagonal ice at atmospheric pressure is found to be Tm = 238 (±7) K. This result is consistent with a previous estimation, 230 K<Tm<250 K, from molecular dynamic simulation of the surface melting of the proton-disordered hexagonal ice [G.-J. Kroes, Surf. Sci. 275, 365 (1992)].

AB - We report computer simulation results of free energies of proton-disordered hexagonal ice and liquid water at atmospheric pressure with the 4-site transferable intermolecular potential model of water. A new reference system is used to calculate the free energy of the ice phase. The melting point of proton-disordered hexagonal ice at atmospheric pressure is found to be Tm = 238 (±7) K. This result is consistent with a previous estimation, 230 K<Tm<250 K, from molecular dynamic simulation of the surface melting of the proton-disordered hexagonal ice [G.-J. Kroes, Surf. Sci. 275, 365 (1992)].

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The melting temperature of proton-disordered hexagonal ice: A computer simulation of 4-site transferable intermolecular potential model of water

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