Configurational temperature for systems with constraints

L. Lue, D. J. Evans

    Research output: Contribution to journalArticlepeer-review


    A general method is developed for constructing configurational expressions for the temperature of systems with constraints. As an example, this method is applied to molecular systems with bonding constraints, and an explicit formula for the temperature, in terms of only the configurational variables of the system, is derived. This formula is tested against molecular-dynamics simulations for freely jointed Lennard-Jones 8-mer chains and Monte Carlo simulations for a system of diatomic Lennard-Jones molecules. ©2000 The American Physical Society.
    Original languageEnglish
    Pages (from-to)4764-4768
    Number of pages4
    JournalPhysical Review E - Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics
    Issue number4 B
    Publication statusPublished - Oct 2000


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