Hopping in a supercooled binary Lennard-Jones liquid

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    Abstract

    A binary Lennard–Jones liquid has been investigated by molecular dynamics at equilibrium supercooled conditions. At the lowest temperature investigated, hopping is present in the system as indicated by a secondary peak in 4r2Gs(r,t), where Gs(r,t) is the van Hove self correlation function. To examine the dynamics of the system, we consider transitions between the inherent structures (local minima in the potential energy) along the trajectory. We conclude that the plateau in the mean square displacement found at lower temperatures is indeed a result of particles being trapped in local "cages", as often argued, and that the system has a single-peaked distribution of hopping-distances centered around the characteristic intermolecular distance.
    OriginalsprogEngelsk
    TidsskriftJournal of Non-Crystalline Solids
    Vol/bind235
    Sider (fra-til)331-334
    ISSN0022-3093
    StatusUdgivet - 1998

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