Configurational temperature for systems with constraints

L. Lue; D. J. Evans

doi:10.1103/PhysRevE.62.4764

Configurational temperature for systems with constraints

L. Lue^*
, D. J. Evans

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

21 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 language	English
Pages (from-to)	4764-4768
Number of pages	5
Journal	Physical Review E
Volume	62
Issue number	4
DOIs	https://doi.org/10.1103/PhysRevE.62.4764
Publication status	Published - 2000

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10.1103/PhysRevE.62.4764

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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.",

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AB - 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.

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JO - Physical Review E

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Configurational temperature for systems with constraints

Abstract

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