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Molecular dynamics modeling the Li-PolystyreneTFSI/PEO blend
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.
2014 (English)In: Solid State Ionics, ISSN 0167-2738, E-ISSN 1872-7689, Vol. 262, 769-773 p.Article in journal (Refereed) Published
Abstract [en]

Classical Molecular Dynamics (MD) simulation studies of the single-ion conductor lithium poly(4-styrenesulfonyl(trifluorosulfonyl)imide) (PSTFSI) are for the first time presented here. The polymer electrolyte system comprises anions which are covalently bonded to a polymer backbone, thus rendering very high positive transport numbers. The studies here include a quantum chemistry based force field generation for this system and MD simulations of PSTFSI and a blend between PSTFSI and poly(ethylene oxide) (PEO). The simulations show that PEO acts as a very good solvent for the Li-ions, and that the transport properties are similar to Li-salt/PEO electrolytes at room temperature conditions, while pure PSTFSI has very little Li mobility at all. Realistic Li diffusion coefficients of similar to 1 x 10(-13) m(2) s(-1) were generated for the PSTFSI/PEO blend.

Place, publisher, year, edition, pages
2014. Vol. 262, 769-773 p.
Keyword [en]
Lithium battery, Polymer electrolyte, Single-ion conduction, Molecular Dynamics
National Category
Chemical Sciences
URN: urn:nbn:se:uu:diva-229701DOI: 10.1016/j.ssi.2013.09.039ISI: 000338810500167OAI: oai:DiVA.org:uu-229701DiVA: diva2:737407
19th International Conference on Solid State Ionics (SSI), JUN 02-07, 2013, Kyoto, JAPAN
Available from: 2014-08-12 Created: 2014-08-12 Last updated: 2014-08-19Bibliographically approved

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