Hopping in a supercooled binary Lennard-Jones liquid

    Research output: Contribution to journalJournal articleResearchpeer-review

    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.
    Original languageEnglish
    JournalJournal of Non-Crystalline Solids
    Volume235
    Pages (from-to)331-334
    ISSN0022-3093
    Publication statusPublished - 1998

    Cite this

    @article{17c9215052bf11dba4bc000ea68e967b,
    title = "Hopping in a supercooled binary Lennard-Jones liquid",
    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.",
    author = "Thomas Schr{\o}der and Jeppe Dyre",
    year = "1998",
    language = "English",
    volume = "235",
    pages = "331--334",
    journal = "Journal of Non-Crystalline Solids",
    issn = "0022-3093",
    publisher = "Elsevier BV * North-Holland",

    }

    Hopping in a supercooled binary Lennard-Jones liquid. / Schrøder, Thomas; Dyre, Jeppe.

    In: Journal of Non-Crystalline Solids, Vol. 235, 1998, p. 331-334.

    Research output: Contribution to journalJournal articleResearchpeer-review

    TY - JOUR

    T1 - Hopping in a supercooled binary Lennard-Jones liquid

    AU - Schrøder, Thomas

    AU - Dyre, Jeppe

    PY - 1998

    Y1 - 1998

    N2 - 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.

    AB - 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.

    M3 - Journal article

    VL - 235

    SP - 331

    EP - 334

    JO - Journal of Non-Crystalline Solids

    JF - Journal of Non-Crystalline Solids

    SN - 0022-3093

    ER -