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

## 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 |
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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 |

Depositing user: | Dr Leo Lue |

Date Deposited: | 13 Oct 2010 19:32 |

Last modified: | 21 May 2015 12:17 |

URI: | http://strathprints.strath.ac.uk/id/eprint/27961 |

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