Configurational temperature for systems with constraints

L. Lue, D. J. Evans

Research output: Contribution to journalArticle

20 Citations (Scopus)

Abstract

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.
Original languageEnglish
Pages (from-to)4764-4768
Number of pages4
JournalPhysical Review E: Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics
Volume62
Issue number4
DOIs
Publication statusPublished - Oct 2000

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Keywords

  • molecular-dynamics
  • algorithm
  • simulations
  • alkanes
  • Lennard-Jones molecules

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