TITLE

Molecular dynamics implementation of the Gibbs ensemble calculation

AUTHOR(S)
Palmer, Bruce J.; Lo, Chaomei
PUB. DATE
December 1994
SOURCE
Journal of Chemical Physics;12/15/1994, Vol. 101 Issue 12, p10899
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
A molecular dynamics version of the Gibbs ensemble calculation is proposed. This calculation is based on an extended Hamiltonian formalism that treats the temperature, volume, and the coupling of a single particle to the rest of the system as continuous dynamical degrees of freedom with their own equations of motion. Calculations on the truncated and shifted Lennard-Jones fluid are presented and compared to the Gibbs ensemble Monte Carlo results of Smit. Quantitative agreement is found between the molecular dynamics and Monte Carlo calculations. © 1994 American Institute of Physics.
ACCESSION #
7629538

 

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