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Configurational temperature for systems with constraints

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Date

2000

Authors

Lue, L
Evans, Denis

Journal Title

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Volume Title

Publisher

American Physical Society

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.

Description

Keywords

Keywords: Computer simulation; Constraint theory; Molecular dynamics; Monte Carlo methods; Temperature measurement; Holonomic constraints; Lennard-Jones molecules; Phase equilibria

Citation

URI

http://hdl.handle.net/1885/89196

Collections

ANU Research Publications

Source

Physical Review E

Type

Journal article

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