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Branched polyethylene/poly(ethylene oxide) as a host matrix for Li-ion battery electrolytes: A molecular dynamics study
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Structural Chemistry.
2011 (English)In: Electrochimica Acta, ISSN 0013-4686, E-ISSN 0019-4686, Vol. 57, 228-236 p.Article in journal (Refereed) Published
Abstract [en]

This article discusses the structural and dynamic properties of a model polymer electrolyte system suitable for Li-ion batteries, investigated by Molecular Dynamics simulations at 293 K. It consists of a non-polar polyethylene backbone, onto which polar oligomeric polyethylene oxide side-chains of length 4-15 EO units are attached. LiPF(6) salt is dissolved into the matrix to a concentration corresponding to a Li:EO ratio of 1:12. It is found that the system display significantly higher mobility values that linear PEO using the same concentration, which is attributed to the high side-chain dynamics and the polar/non-polar topology of the system. An optimum side-chain length of 10 EO units is found for many properties, such as the dissolution of salt, although the Li(+) ion diffusion was found to be the highest for side-chain lengths of 15 EO units: 1.54 x 10(-13) m(2) s(-1).

Place, publisher, year, edition, pages
2011. Vol. 57, 228-236 p.
Keyword [en]
Polymer electrolyte, Molecular dynamics, Side-chains, Li diffusion
National Category
Inorganic Chemistry
Research subject
Chemistry with specialization in Inorganic Chemistry
URN: urn:nbn:se:uu:diva-167196DOI: 10.1016/j.electacta.2011.03.022ISI: 000298463900033OAI: oai:DiVA.org:uu-167196DiVA: diva2:481889
Available from: 2012-01-23 Created: 2012-01-23 Last updated: 2012-03-06Bibliographically approved

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