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

Research output: Contribution to journalArticle

84 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 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)].

Original languageEnglish (US)
Pages (from-to)8534-8538
Number of pages5
JournalJournal of Chemical Physics
Volume112
Issue number19
DOIs
StatePublished - May 15 2000

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Ice
Melting point
Protons
ice
computerized simulation
melting
protons
Water
Computer simulation
water
Free energy
Atmospheric pressure
atmospheric pressure
free energy
temperature
reference systems
melting points
Molecular dynamics
Melting
molecular dynamics

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

The melting temperature of proton-disordered hexagonal ice : A computer simulation of 4-site transferable intermolecular potential model of water. / Gao, G. T.; Zeng, X. C.; Tanaka, Hideki.

In: Journal of Chemical Physics, Vol. 112, No. 19, 15.05.2000, p. 8534-8538.

Research output: Contribution to journalArticle

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