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Molecular Dynamics modelling a small-molecule crystalline electrolyte: LiBF4(CH3O(CH2CH2O)(4)CH3)(0.5)
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.
2013 (English)In: Electrochimica Acta, ISSN 0013-4686, E-ISSN 0019-4686, Vol. 104, 33-40 p.Article in journal (Refereed) Published
Abstract [en]

Molecular Dynamics techniques have been used to investigate structure and ion conductivity in the glyme-based crystalline electrolyte LiBF4(CH3O(CH2CH2O)(4)CH3)(0.5). The structure allows ionic transport in two distinct directions in the structure, y or z, resulting in anisotropic effects. MD simulations have also been carried out under external electric fields of 1-5 x 10(6) V/m, imposed in y- or z-directions, to induce ion transport on a short time-space scale at room temperature conditions. The MD simulations reproduce the experimentally determined structure satisfactorily, and also the unusually high cationic transport numbers (t(+) > 0.6). The simulations suggest that the ion transport is dominated by the Li-ions inside the glyme complexes, while the Li-ions outside comprise stable complexes with the generally immobilized anions. 

Place, publisher, year, edition, pages
2013. Vol. 104, 33-40 p.
Keyword [en]
Crystalline electrolyte, Glyme complexes, Molecular Dynamics, Anisotropic conductivity
National Category
Natural Sciences
URN: urn:nbn:se:uu:diva-208152DOI: 10.1016/j.electacta.2013.04.076ISI: 000321601200005OAI: oai:DiVA.org:uu-208152DiVA: diva2:651303
Available from: 2013-09-25 Created: 2013-09-24 Last updated: 2013-09-25Bibliographically approved

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