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Correspondence between configurational temperature and molecular kinetic temperature thermostats

Delhommelle, Jerome; Evans, Denis J.


Molecular fluids undergoing shear flow are often modeled using a homogeneous nonequilibrium molecular dynamics algorithm. To reach a steady state, this method must be used in conjunction with a thermostating mechanism which duplicates the heat dissipation in the experimental setup (e.g., by conduction to the shearing boundaries). The most commonly used type of thermostat involves fixing the center of mass kinetic (c.m.) temperature. Though perfectly valid, this approach does not seem to be the...[Show more]

CollectionsANU Research Publications
Date published: 2002-10-01
Type: Journal article
Source: The Journal of Chemical Physics
DOI: 10.1063/1.1503771


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