Mechanism of molecular diffusion in ice crystals

Tomoko Ikeda-Fukazawa, Katsuyuki Kawamura, Takeo Hondoh

    Research output: Contribution to journalArticlepeer-review

    39 Citations (Scopus)


    We used molecular dynamics (MD) simulations to investigate the diffusion of O2, N2, CH4, and CO2 in a crystal of ice Ih. The results show that the diffusion mechanism for the molecules differs significantly from the interstitial mechanism that applies to small atoms such as helium. The air molecules hopped between stable sites by a new mechanism called the breaking-bond mechanism in which hydrogen bonds in the lattice are broken. The diffusion coefficients determined from the MD calculations are several orders of magnitude larger than the estimates under the assumption of the interstitial mechanism. We conclude that the repulsive interactive between the air and water molecules in ice is the dominant factor governing the diffusion mechanism.

    Original languageEnglish
    Pages (from-to)973-979
    Number of pages7
    JournalMolecular Simulation
    Issue number13-15
    Publication statusPublished - Nov 15 2004


    • Air molecules
    • Hydrogen bond
    • Ice Ih
    • Molecular diffusion
    • Molecular dynamics

    ASJC Scopus subject areas

    • General Chemistry
    • Information Systems
    • Modelling and Simulation
    • General Chemical Engineering
    • General Materials Science
    • Condensed Matter Physics


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