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Molecular Dynamics Modelling of Block-Copolymer Electrolytes with High t(+) Values
Univ Tartu, Inst Technol, Tartu, Estonia..
Univ Tartu, Inst Technol, Tartu, Estonia..
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.
Univ Tartu, Inst Technol, Tartu, Estonia..
2015 (English)In: Electrochimica Acta, ISSN 0013-4686, E-ISSN 0019-4686, Vol. 175, 47-54 p.Article in journal (Refereed) Published
Abstract [en]

Molecular Dynamics simulations of the BAB type triblock copolymer lithium poly[(4-styrenesulfonyl) (trifluoromethylenesulfonyl) imide)]-block-poly(ethylene oxide)-block-lithium poly[(4-stryrenesylfonyl) (trifluoromethanesulfonyl) imide] (P(STFSILi)-b-PEO-b-P(STFSILi)) were carried out for different simulation temperatures and B-block lengths. By covalently binding the anion to the polymer backbone, it is immobilised and the cation transference number thereby raised significantly. It was found that the Li-ion diffusion decreases exponentially with growth of the B-block length. The poly(ethylene oxide) matrix dissolves Li-ions already during the equilibration stage of the simulation, and no Li-ion diffusion pathways were identified along the STFSI branches, which significantly influence the transport properties of the material.

Place, publisher, year, edition, pages
2015. Vol. 175, 47-54 p.
Keyword [en]
Polymer electrolyte, Molecular Dynamics simulations, Block-copolymer, Li-diffusion, transport number
National Category
Chemical Sciences
URN: urn:nbn:se:uu:diva-262958DOI: 10.1016/j.electacta.2015.04.027ISI: 000360178600007OAI: oai:DiVA.org:uu-262958DiVA: diva2:857527
Carl Tryggers foundation
Available from: 2015-09-29 Created: 2015-09-23 Last updated: 2015-09-29Bibliographically approved

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