forsyth-cationeffect-2018.pdf (6.74 MB)
Cation effect on small phosphonium based ionic liquid electrolytes with high concentrations of lithium salt
journal contribution
posted on 2018-05-21, 00:00 authored by Fangfang ChenFangfang Chen, Robert KerrRobert Kerr, Maria ForsythMaria ForsythIonic liquid electrolytes with high alkali salt concentrations have displayed some excellent electrochemical properties, thus opening up the field for further improvements to liquid electrolytes for lithium or sodium batteries. Fundamental computational investigations into these high concentration systems are required in order to gain a better understanding of these systems, yet they remain lacking. Small phosphonium-based ionic liquids with high concentrations of alkali metal ions have recently shown many promising results in experimental studies, thereby prompting us to conduct further theoretical exploration of these materials. Here, we conducted a molecular dynamics simulation on four small phosphonium-based ionic liquids with 50 mol. % LiFSI salt, focusing on the effect of cation structure on local structuring and ion diffusional and rotational dynamics - which are closely related to the electrochemical properties of these materials.
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Journal
Journal of chemical physicsVolume
148Issue
19Article number
193813Pagination
1 - 9Publisher
AIP PublishingLocation
Melville, N.Y.Publisher DOI
ISSN
0021-9606Language
engPublication classification
C1 Refereed article in a scholarly journalCopyright notice
2018, AIP PublishingUsage metrics
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