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 journalArticlepeer-review

    89 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
    Pages (from-to)8534-8538
    Number of pages5
    JournalJournal of Chemical Physics
    Volume112
    Issue number19
    DOIs
    Publication statusPublished - May 15 2000

    ASJC Scopus subject areas

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

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