Cultural advice

The Australian National University acknowledges, celebrates and pays our respects to the Ngunnawal and Ngambri people of the Canberra region and to all First Nations Australians on whose traditional lands we meet and work, and whose cultures are among the oldest continuing cultures in human history.

Aboriginal and Torres Strait Islander peoples are advised that ANU Library collections may include images, names, voices, and other representations of deceased persons.

Material in the collection may contain terms, language or views that reflect the period in which the item was created and may be considered inappropriate today.

On the effects of assuming flow profiles in nonequilibrium simulations

Simple item page
dc.contributor.authorDelhommelle, Jerome
dc.contributor.authorPetravic, J.
dc.contributor.authorEvans, Denis J.
dc.date.accessioned2015-10-15T02:59:18Z
dc.date.available2015-10-15T02:59:18Z
dc.date.issued2003-12-01
dc.date.updated2015-12-12T08:38:55Z
dc.description.abstractAtomic 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 developed configurational thermostat, which makes no assumption at all on the flow profile, provides a much more realistic way to study these phenomena.
dc.identifier.issn0021-9606en_AU
dc.identifier.urihttp://hdl.handle.net/1885/15933
dc.publisherAmerican Institute of Physics (AIP)
dc.rightshttp://www.sherpa.ac.uk/romeo/issn/0021-9606..."Publishers version/PDF may be used on author's personal website, institutional website or institutional repository" from SHERPA/RoMEO site (as at 15/10/15). Copyright 2003 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in The Journal of Chemical Physics and may be found at https://doi.org/10.1063/1.1623178
dc.sourceThe Journal of Chemical Physics
dc.subjectKeywords: Algorithms; Boundary conditions; Computer simulation; Interfaces (materials); Kinetic theory; Navier Stokes equations; Thermostats; Wall flow; Nonequilibrium molecular dynamics; Profile biased thermostat; Profile-unbiased thermostat; Thermal motion; Unphy
dc.titleOn the effects of assuming flow profiles in nonequilibrium simulations
dc.typeJournal article
local.bibliographicCitation.issue21en_AU
local.bibliographicCitation.lastpage11010en_AU
local.bibliographicCitation.startpage11005en_AU
local.contributor.affiliationDelhommelle, Jerome, Vanderbilt University, United States of Americaen_AU
local.contributor.affiliationPetravic, Janka, College of Physical and Mathematical Sciences, CPMS Research School of Chemistry, RSC General, The Australian National Universityen_AU
local.contributor.affiliationEvans, Denis, College of Physical and Mathematical Sciences, CPMS Research School of Chemistry, RSC General, The Australian National Universityen_AU
local.contributor.authoruidu9406481en_AU
local.description.notesImported from ARIESen_AU
local.description.refereedYes
local.identifier.absfor030704en_AU
local.identifier.ariespublicationMigratedxPub18381en_AU
local.identifier.citationvolume119en_AU
local.identifier.doi10.1063/1.1623178en_AU
local.identifier.scopusID2-s2.0-0346150038
local.publisher.urlhttps://www.aip.org/en_AU
local.type.statusPublished Versionen_AU

Downloads

Original bundle

Now showing 1 - 1 of 1
Thumbnail Image
Name:
01_Delhommelle_On_the_effects_of_assuming_2003.pdf
Size:
428.08 KB
Format:
Adobe Portable Document Format
Description:
Download

License bundle

Now showing 1 - 1 of 1
Thumbnail Image
Name:
license.txt
Size:
884 B
Format:
Item-specific license agreed upon to submission
Description:
Download

Collections

ANU Research Publications

DSpace software copyright © 2002-2026 LYRASIS