dc.contributor.author | Kjelstrup, Signe Helene | |
dc.contributor.author | Gunnarshaug, Astrid Fagertun | |
dc.contributor.author | Gullbrekken, Øystein | |
dc.contributor.author | Schnell, Sondre Kvalvåg | |
dc.contributor.author | Lervik, Anders | |
dc.date.accessioned | 2023-11-30T15:16:44Z | |
dc.date.available | 2023-11-30T15:16:44Z | |
dc.date.created | 2023-07-24T08:41:14Z | |
dc.date.issued | 2023 | |
dc.identifier.citation | Journal of Chemical Physics. 2023, 159 (3), 035104-035116. | en_US |
dc.identifier.issn | 0021-9606 | |
dc.identifier.uri | https://hdl.handle.net/11250/3105481 | |
dc.description.abstract | Transport properties are essential for the understanding and modeling of electrochemical cells, in particular complex systems like lithium-ion batteries. In this study, we demonstrate how a certain degree of freedom in the choice of variables allows us to efficiently determine a complete set of transport properties. We apply the entropy production invariance condition to different sets of electrolyte variables and obtain a general set of formulas. We demonstrate the application of these formulas to an electrolyte typical for lithium-ion batteries, 1M lithium hexafluoro-phosphate in a 1:1 wt. % mixture of ethylene and diethyl carbonates. While simplifications can be introduced, they provide inadequate predictions of conductivity and transport numbers, and we argue that a full matrix of Onsager coefficients is needed for adequate property predictions. Our findings highlight the importance of a complete set of transport coefficients for accurate modeling of complex electrochemical systems and the need for careful consideration of the choice of variables used to determine these properties. | en_US |
dc.language.iso | eng | en_US |
dc.publisher | AIP Publishing | en_US |
dc.title | Transport coefficients for ion and solvent coupling. The case of the lithium-ion battery electrolyte | en_US |
dc.title.alternative | Transport coefficients for ion and solvent coupling. The case of the lithium-ion battery electrolyte | en_US |
dc.type | Peer reviewed | en_US |
dc.type | Journal article | en_US |
dc.description.version | publishedVersion | en_US |
dc.rights.holder | © 2023 The Electrochemical Society | en_US |
dc.subject.nsi | VDP::Fysikalsk kjemi: 443 | en_US |
dc.subject.nsi | VDP::Physical chemistry: 443 | en_US |
dc.subject.nsi | VDP::Fysikalsk kjemi: 443 | en_US |
dc.subject.nsi | VDP::Physical chemistry: 443 | en_US |
dc.source.pagenumber | 035104-035116 | en_US |
dc.source.volume | 159 | en_US |
dc.source.journal | Journal of Chemical Physics | en_US |
dc.source.issue | 3 | en_US |
dc.identifier.doi | 10.1063/5.0158623 | |
dc.identifier.cristin | 2163171 | |
dc.relation.project | Norges forskningsråd: 262644 | en_US |
dc.relation.project | Sigma2: NN9718K | en_US |
cristin.ispublished | true | |
cristin.fulltext | original | |
cristin.qualitycode | 1 | |