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Configurational temperature for systems with constraints

Lue, L. and Evans, D. J. (2000) Configurational temperature for systems with constraints. Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics, 62 (4). pp. 4764-4768. ISSN 1063-651X

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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.

Item type: Article
ID code: 27961
Notes: English Article A 365XY PHYS REV E
Keywords: molecular-dynamics, algorithm, simulations, alkanes, Lennard-Jones molecules, Physical and theoretical chemistry, Physics, Physics and Astronomy(all), Mathematical Physics, Statistical and Nonlinear Physics, Condensed Matter Physics
Subjects: Science > Chemistry > Physical and theoretical chemistry
Science > Physics
Department: Faculty of Engineering > Chemical and Process Engineering
Related URLs:
    Depositing user: Dr Leo Lue
    Date Deposited: 13 Oct 2010 20:32
    Last modified: 05 Sep 2014 04:32
    URI: http://strathprints.strath.ac.uk/id/eprint/27961

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