Nonequilibrium Molecular Dynamics Studies of Heat Flow in One-Dimensional Systems

F. Zhang*, D. J. Isbister, D. J. Evans

*Corresponding author for this work

    Research output: Contribution to journalArticlepeer-review

    4 Citations (Scopus)

    Abstract

    A nonequilibrium molecular dynamics (NEMD) heat flow algorithm is used to compute the heat conductivity of one-dimensional (1D) lattices. For the well-known Fermi-Pasta-Ulam (FPU) lattice, it is shown that for heat field strengths higher than a certain critical value, a stable solitary wave (soliton) can emerge spontaneously in molecular dynamics simulations. For lower field strengths the dynamics of the system are mostly chaotic; heat conductivity obtained via the NEMD algorithm increases monotonically with the size of the system. It is also demonstrated that the ID nonequilibrium system may reach different steady states depending on the initial conditions.

    Original languageEnglish
    Pages (from-to)135-147
    Number of pages13
    JournalInternational Journal of Thermophysics
    Volume22
    Issue number1
    DOIs
    Publication statusPublished - 2001

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