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Comparison of thermostatting mechanisms in NVT and NPT simulations of decane under shear

Delhommelle, Jerome; Evans, Denis J.


Nonequilibrium molecular dynamics (NEMD) simulations play a major role in characterizing the rheological properties of fluids undergoing shear flow. However, all previous studies of flows in molecular fluids either use an “atomic” thermostat which makes incorrect assumptions concerning the streaming velocity of atoms within their constituent molecules, or they employ a center of mass kinetic (COM) thermostat which only controls the temperature of relatively few degrees of freedom (3) in complex...[Show more]

CollectionsANU Research Publications
Date published: 2001-07-01
Type: Journal article
Source: The Journal of Chemical Physics
DOI: 10.1063/1.1376628


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