forsyth-cationeffect-2018.pdf (6.74 MB)
Download file

Cation effect on small phosphonium based ionic liquid electrolytes with high concentrations of lithium salt

Download (6.74 MB)
journal contribution
posted on 21.05.2018, 00:00 authored by Fangfang ChenFangfang Chen, Robert KerrRobert Kerr, Maria ForsythMaria Forsyth
Ionic 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.

History

Journal

Journal of chemical physics

Volume

148

Issue

19

Article number

193813

Pagination

1 - 9

Publisher

AIP Publishing

Location

Melville, N.Y.

ISSN

0021-9606

Language

eng

Publication classification

C1 Refereed article in a scholarly journal

Copyright notice

2018, AIP Publishing