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Development of a force field for Li2SiF6
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Structural Chemistry. strukturkemi.
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Structural Chemistry. strukturkemi.
2005 (English)In: Journal of Computational Chemistry, Vol. 26, no 7, 716-724 p.Article in journal (Refereed) Published
Abstract [en]

A force field has been developed for Li2SiF6 for subsequent use in Molecular Dynamics (MD) simulations involving Li+ and SiF ions in a polymer electrolyte host. Both ab initio calculations and available empirical data have been used. The force field has been verified in simulations of the crystal structure of Li2SiF6 in two different space groups: P321 and Pm1. The use of MD simulation to assess the correct space group for Li2SiF6 shows that it is probably P321.

Place, publisher, year, edition, pages
2005. Vol. 26, no 7, 716-724 p.
National Category
Inorganic Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-74768DOI: doi:10.1002/jcc.20209OAI: oai:DiVA.org:uu-74768DiVA: diva2:102678
Available from: 2006-02-21 Created: 2006-02-21 Last updated: 2011-01-11

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Liivat, AntiThomas, John Oswald

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