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dc.contributor.authorSæther, Sandra
dc.contributor.authorErichsen, Merete Falck
dc.contributor.authorZhang, Zhiliang
dc.contributor.authorLervik, Anders
dc.contributor.authorHe, Jianying
dc.date.accessioned2021-10-25T12:00:35Z
dc.date.available2021-10-25T12:00:35Z
dc.date.created2021-06-08T15:54:51Z
dc.date.issued2021
dc.identifier.issn0024-9297
dc.identifier.urihttps://hdl.handle.net/11250/2825366
dc.description.abstractIn this article, we study the local structure and heat transfer properties (thermal conductivity and interfacial conductance) in model semi-crystalline Polyethylene (PE) by non-equilibrium molecular dynamics. We compare three different force fields with different level of detail (all-atom, all-atom with constraints, and united-atom), and find that the structure of the model PE is significantly influenced by the choice of force field. The united-atom force field results in a reduced overall crystallinity and an over- idealized organization of the polymer chains, compared to the all-atom force fields. We find that thermal transport properties are not greatly influenced when structural effects are taken into consideration, and our results suggest that united-atom models can be used to study heat transfer properties of model PE, with decreased computational cost.en_US
dc.language.isoengen_US
dc.publisherAmerican Chemical Societyen_US
dc.rightsNavngivelse 4.0 Internasjonal*
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/deed.no*
dc.titleThermal transport in polyethylene: The effect of force fields and crystallinityen_US
dc.typePeer revieweden_US
dc.typeJournal articleen_US
dc.description.versionpublishedVersionen_US
dc.source.journalMacromoleculesen_US
dc.identifier.doi10.1021/acs.macromol.1c00633
dc.identifier.cristin1914626
dc.relation.projectNorges forskningsråd: 251068en_US
dc.relation.projectNotur/NorStore: nn9391ken_US
dc.relation.projectNotur/NorStore: nn9718ken_US
cristin.ispublishedfalse
cristin.fulltextpostprint
cristin.qualitycode2


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