An interatomic potential model for H2O: Applications to water and ice polymorphs

Naoki Kumagai, Katsuyuki Kawamura, Toshio Yokokawa

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    114 Citations (Scopus)

    Abstract

    A new interatomic potential model for H2O which consists of 2-body central (O-H, O-O and H-H) and 3-body teams and does not contain artificial constraints on the motions of oxygen and hydrogen atoms is' proposed. The interatomic potential function parameters were determined empirically so as to reproduce the fundamental and essential features of water and ice Ih using molecular dynamics (MD) methods. We carried out the MD simulations of water, and find the Ice Ih, Ice II and Ice IX using this potential model, in structures and physical properties are in agreement with the experimental results except for the compressibilities of both water and ice Ih. We expect that, by refining this model, we can apply this model to problems involving the reaction of water molecules with other components.

    Original languageEnglish
    Pages (from-to)177-186
    Number of pages10
    JournalMolecular Simulation
    Volume12
    Issue number3-6
    DOIs
    Publication statusPublished - Mar 1 1994

    Keywords

    • 3-body interaction
    • Molecular dynamics
    • ice polymorphs
    • interatomic potential model
    • water

    ASJC Scopus subject areas

    • Chemistry(all)
    • Information Systems
    • Modelling and Simulation
    • Chemical Engineering(all)
    • Materials Science(all)
    • Condensed Matter Physics

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