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On the effects of assuming flow profiles in nonequilibrium simulations

Delhommelle, Jerome; Petravic, J.; Evans, Denis J.


Atomic simulation methods modelling fluid flows often incorporate in the equations of motion the steady state flow profile predicted by Navier–Stokes equations. We show in this work that this may lead to significant errors such as spurious shear induced ordering, unphysical steady state flow profiles or artificial dampening of thermal motion even at shear rates regarded as low in simulation applications. Our results also suggest that nonequilibrium molecular dynamics coupled with the recently...[Show more]

CollectionsANU Research Publications
Date published: 2003-12-01
Type: Journal article
Source: The Journal of Chemical Physics
DOI: 10.1063/1.1623178


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