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Polymer-ionic liquid ternary systems for Li-battery electrolytes: Molecular dynamics studies of LiTFSI in a EMIm-TFSI and PEO blend
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.
2015 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 143, no 2, 024904Article in journal (Refereed) Published
Abstract [en]

This paper presents atomistic molecular dynamics simulation studies of lithium bis(trifluoromethane) sulfonylimide (LiTFSI) in a blend of 1-ethyl-3-methylimidazolium (EMIm)-TFSI and poly(ethylene oxide) (PEO), which is a promising electrolyte material for Li- and Li-ion batteries. Simulations of 100 ns were performed for temperatures between 303 K and 423 K, for a Li:ether oxygen ratio of 1:16, and for PEO chains with 26 EO repeating units. Li+ coordination and transportation were studied in the ternary electrolyte system, i.e., PEO16LiTFSI center dot 1.0 EMImTFSI, by applying three different force field models and are here compared to relevant simulation and experimental data. The force fields generated significantly different results, where a scaled charge model displayed the most reasonable comparisons with previous work and overall consistency. It is generally seen that the Li cations are primarily coordinated to polymer chains and less coupled to TFSI anion. The addition of EMImTFSI in the electrolyte system enhances Li diffusion, associated to the enhanced TFSI dynamics observed when increasing the overall TFSI anion concentration in the polymer matrix. (C) 2015 AIP Publishing LLC.

Place, publisher, year, edition, pages
2015. Vol. 143, no 2, 024904
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-260296DOI: 10.1063/1.4926470ISI: 000357961400043PubMedID: 26178124OAI: oai:DiVA.org:uu-260296DiVA: diva2:847701
Funder
Swedish Research Council, 2012-3837
Available from: 2015-08-21 Created: 2015-08-18 Last updated: 2017-12-04Bibliographically approved

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Sun, BingJeschull, FabianBrandell, Daniel

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