Crossover to potential energy landscape dominated dynamics in a model glass-forming liquid

Thomas Schrøder, S. Sastry, Jeppe Dyre, S.C. Glotzer

    Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

    Resumé

    An equilibrated model glass-forming liquid is studied by mapping successive configurations produced by molecular dynamics simulation onto a time series of inherent structures (local minima in the potential energy). Using this "inherent dynamics" approach we find direct numerical evidence for the long held view that below a crossover temperature, Tx, the liquid's dynamics can be separated into (i) vibrations around inherent structures and (ii) transitions between inherent structures [M. Goldstein, J. Chem. Phys. 51, 3728 (1969)], i.e., the dynamics become "dominated" by the potential energy landscape. In agreement with previous proposals, we find that Tx is within the vicinity of the mode-coupling critical temperature Tc. We further find that near Tx, transitions between inherent structures occur via cooperative, stringlike rearrangements of groups of particles moving distances substantially smaller than the average interparticle distance.
    OriginalsprogEngelsk
    TidsskriftJournal of Chemical Physics
    Vol/bind112
    Udgave nummer22
    Sider (fra-til)9834-9840
    ISSN0021-9606
    StatusUdgivet - 2000

    Citer dette

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    title = "Crossover to potential energy landscape dominated dynamics in a model glass-forming liquid",
    abstract = "An equilibrated model glass-forming liquid is studied by mapping successive configurations produced by molecular dynamics simulation onto a time series of inherent structures (local minima in the potential energy). Using this {"}inherent dynamics{"} approach we find direct numerical evidence for the long held view that below a crossover temperature, Tx, the liquid's dynamics can be separated into (i) vibrations around inherent structures and (ii) transitions between inherent structures [M. Goldstein, J. Chem. Phys. 51, 3728 (1969)], i.e., the dynamics become {"}dominated{"} by the potential energy landscape. In agreement with previous proposals, we find that Tx is within the vicinity of the mode-coupling critical temperature Tc. We further find that near Tx, transitions between inherent structures occur via cooperative, stringlike rearrangements of groups of particles moving distances substantially smaller than the average interparticle distance.",
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    Crossover to potential energy landscape dominated dynamics in a model glass-forming liquid. / Schrøder, Thomas; Sastry, S.; Dyre, Jeppe; Glotzer, S.C.

    I: Journal of Chemical Physics, Bind 112, Nr. 22, 2000, s. 9834-9840.

    Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

    TY - JOUR

    T1 - Crossover to potential energy landscape dominated dynamics in a model glass-forming liquid

    AU - Schrøder, Thomas

    AU - Sastry, S.

    AU - Dyre, Jeppe

    AU - Glotzer, S.C.

    PY - 2000

    Y1 - 2000

    N2 - An equilibrated model glass-forming liquid is studied by mapping successive configurations produced by molecular dynamics simulation onto a time series of inherent structures (local minima in the potential energy). Using this "inherent dynamics" approach we find direct numerical evidence for the long held view that below a crossover temperature, Tx, the liquid's dynamics can be separated into (i) vibrations around inherent structures and (ii) transitions between inherent structures [M. Goldstein, J. Chem. Phys. 51, 3728 (1969)], i.e., the dynamics become "dominated" by the potential energy landscape. In agreement with previous proposals, we find that Tx is within the vicinity of the mode-coupling critical temperature Tc. We further find that near Tx, transitions between inherent structures occur via cooperative, stringlike rearrangements of groups of particles moving distances substantially smaller than the average interparticle distance.

    AB - An equilibrated model glass-forming liquid is studied by mapping successive configurations produced by molecular dynamics simulation onto a time series of inherent structures (local minima in the potential energy). Using this "inherent dynamics" approach we find direct numerical evidence for the long held view that below a crossover temperature, Tx, the liquid's dynamics can be separated into (i) vibrations around inherent structures and (ii) transitions between inherent structures [M. Goldstein, J. Chem. Phys. 51, 3728 (1969)], i.e., the dynamics become "dominated" by the potential energy landscape. In agreement with previous proposals, we find that Tx is within the vicinity of the mode-coupling critical temperature Tc. We further find that near Tx, transitions between inherent structures occur via cooperative, stringlike rearrangements of groups of particles moving distances substantially smaller than the average interparticle distance.

    M3 - Journal article

    VL - 112

    SP - 9834

    EP - 9840

    JO - Journal of Chemical Physics

    JF - Journal of Chemical Physics

    SN - 0021-9606

    IS - 22

    ER -