Show simple item record

dc.contributor.authorA. Hunt, Thomas
dc.contributor.authorBernardi, Stefano
dc.contributor.authorTodd, B.
dc.date.accessioned2017-05-03T16:01:52Z
dc.date.available2017-05-03T16:01:52Z
dc.date.issued2010
dc.date.modified2011-03-23T05:45:11Z
dc.identifier.issn0021-9606
dc.identifier.doi10.1063/1.3489683
dc.identifier.urihttp://hdl.handle.net/10072/37599
dc.description.abstractIn this work, we develop a new algorithm for nonequilibrium molecular dynamics of fluids under planar mixed flow, a linear combination of planar elongational flow and planar Couette flow. To date, the only way of simulating mixed flow using nonequilibrium molecular dynamics techniques was to impose onto the simulation box irreversible transformations. This would bring the simulation to an end as soon as the minimum lattice space requirements were violated. In practical terms, this meant repeating the short simulations to improve statistics and extending the box dimensions to increase the total simulation time. Our method, similar to what has already been done for pure elongational flow, allows a cuboid box to deform in time following the streamlines of the mixed flow and, after a period of time determined by the elongational field, to be mapped back and recover its initial shape. No discontinuity in physical properties is present during the mapping and the simulation can, in this way, be extended indefinitely. We also show that the most general form of mixed flow, in which the angle between the expanding or contracting direction and the velocity gradient axis varies, can be cast in a so-called canonical form, in which the angle assumes values that are multiples of /pi when a mixed flow exists, by an appropriate choice of the field parameters.
dc.description.peerreviewedYes
dc.description.publicationstatusYes
dc.languageEnglish
dc.language.isoeng
dc.publisherAmerican Institute of Physics
dc.publisher.placeUnited States
dc.relation.ispartofstudentpublicationN
dc.relation.ispartofpagefrom154116-1
dc.relation.ispartofpageto154116-7
dc.relation.ispartofissue15
dc.relation.ispartofjournalJournal of Chemical Physics
dc.relation.ispartofvolume133
dc.rights.retentionY
dc.subject.fieldofresearchAtomic and Molecular Physics
dc.subject.fieldofresearchPhysical Sciences
dc.subject.fieldofresearchChemical Sciences
dc.subject.fieldofresearchEngineering
dc.subject.fieldofresearchcode020201
dc.subject.fieldofresearchcode02
dc.subject.fieldofresearchcode03
dc.subject.fieldofresearchcode09
dc.titleA new algorithm for extended nonequilibrium molecular dynamics simulations of mixed flow
dc.typeJournal article
dc.type.descriptionC1 - Articles
dc.type.codeC - Journal Articles
gro.date.issued2010
gro.hasfulltextNo Full Text
gro.griffith.authorBernardi, Stefano


Files in this item

FilesSizeFormatView

There are no files associated with this item.

This item appears in the following Collection(s)

  • Journal articles
    Contains articles published by Griffith authors in scholarly journals.

Show simple item record