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dc.contributor.authorHartkamp, Remco
dc.contributor.authorBernardi, Stefano
dc.contributor.authorTodd, B.
dc.date.accessioned2017-05-03T11:14:40Z
dc.date.available2017-05-03T11:14:40Z
dc.date.issued2012
dc.date.modified2013-06-12T22:48:08Z
dc.identifier.issn0021-9606
dc.identifier.doi10.1063/1.3684753
dc.identifier.urihttp://hdl.handle.net/10072/51424
dc.description.abstractThe transient-time correlation function (TTCF) method is used to calculate the nonlinear response of a homogeneous atomic fluid close to equilibrium. The TTCF response of the pressure tensor subjected to a time-independent planar mixed flow of shear and elongation is compared to directly averaged non-equilibrium molecular dynamics (NEMD) simulations. We discuss the consequence of noise in simulations with a small rate of deformation. The generalized viscosity for planar mixed flow is also calculated with TTCF. We find that for small rates of deformation, TTCF is far more efficient than direct averages of NEMD simulations. Therefore, TTCF can be applied to fluids with deformation rates which are much smaller than those commonly used in NEMD simulations. Ultimately, TTCF applied to molecular systems is amenable to direct comparison between NEMD simulations and experiments and so in principle can be used to study the rheology of polymer melts in industrial processes
dc.description.peerreviewedYes
dc.description.publicationstatusYes
dc.languageEnglish
dc.publisherAmerican Institute of Physics
dc.publisher.placeUnited States
dc.relation.ispartofstudentpublicationN
dc.relation.ispartofpagefrom064105-1
dc.relation.ispartofpageto064105-7
dc.relation.ispartofissue6
dc.relation.ispartofjournalJournal of Chemical Physics
dc.relation.ispartofvolume136
dc.rights.retentionY
dc.subject.fieldofresearchPhysical Sciences not elsewhere classified
dc.subject.fieldofresearchPhysical Sciences
dc.subject.fieldofresearchChemical Sciences
dc.subject.fieldofresearchEngineering
dc.subject.fieldofresearchcode029999
dc.subject.fieldofresearchcode02
dc.subject.fieldofresearchcode03
dc.subject.fieldofresearchcode09
dc.titleTransient-time correlation function applied to mixed shear and elongational flows
dc.typeJournal article
dc.type.descriptionC1 - Articles
dc.type.codeC - Journal Articles
gro.date.issued2012
gro.hasfulltextNo Full Text
gro.griffith.authorBernardi, Stefano


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