Phase behavior of different forms of ice filled with hydrogen molecules

Lukman Hakim, Kenichiro Koga, Hideki Tanaka

    Research output: Contribution to journalArticlepeer-review

    22 Citations (Scopus)


    A hybrid grand-canonical Monte Carlo simulation has been performed to investigate the hydrogen hydrate compounds in which hydrogen molecules are stored in ice II and ice Ic. A simple theoretical model, which can reproduce the simulation results, provides the phase diagrams of the two-component system in the pressure-composition plane. Stability enhancement of the two ice forms by hydrogen is quantified by the chemical potential calculation of water. The phase transitions among various phases including the two hydrogen hydrates are predicted as functions of pressure, hydrogen occupancy, and temperature.

    Original languageEnglish
    Article number115701
    JournalPhysical Review Letters
    Issue number11
    Publication statusPublished - Mar 16 2010

    ASJC Scopus subject areas

    • Physics and Astronomy(all)


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