dc.contributor.author | Sæther, Sandra | |
dc.contributor.author | Erichsen, Merete Falck | |
dc.contributor.author | Zhang, Zhiliang | |
dc.contributor.author | Lervik, Anders | |
dc.contributor.author | He, Jianying | |
dc.date.accessioned | 2021-10-25T12:00:35Z | |
dc.date.available | 2021-10-25T12:00:35Z | |
dc.date.created | 2021-06-08T15:54:51Z | |
dc.date.issued | 2021 | |
dc.identifier.issn | 0024-9297 | |
dc.identifier.uri | https://hdl.handle.net/11250/2825366 | |
dc.description.abstract | In 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.iso | eng | en_US |
dc.publisher | American Chemical Society | en_US |
dc.rights | Navngivelse 4.0 Internasjonal | * |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/deed.no | * |
dc.title | Thermal transport in polyethylene: The effect of force fields and crystallinity | en_US |
dc.type | Peer reviewed | en_US |
dc.type | Journal article | en_US |
dc.description.version | publishedVersion | en_US |
dc.source.journal | Macromolecules | en_US |
dc.identifier.doi | 10.1021/acs.macromol.1c00633 | |
dc.identifier.cristin | 1914626 | |
dc.relation.project | Norges forskningsråd: 251068 | en_US |
dc.relation.project | Notur/NorStore: nn9391k | en_US |
dc.relation.project | Notur/NorStore: nn9718k | en_US |
cristin.ispublished | false | |
cristin.fulltext | postprint | |
cristin.qualitycode | 2 | |