Melting points and thermal expansivities of proton-dlsordered hexagonal ice with several model potentials

Yuji Koyama, Hideki Tanaka, Guangtu Gao, X. C. Zeng

    Research output: Contribution to journalArticlepeer-review

    63 Citations (Scopus)

    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.

    Original languageEnglish
    Pages (from-to)7926-7931
    Number of pages6
    JournalJournal of Chemical Physics
    Volume121
    Issue number16
    DOIs
    Publication statusPublished - Oct 22 2004

    ASJC Scopus subject areas

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

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