Development of a force field for Li2SiF6
2005 (English)In: Journal of Computational Chemistry, Vol. 26, no 7, 716-724 p.Article in journal (Refereed) Published
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.
IdentifiersURN: urn:nbn:se:uu:diva-74768DOI: doi:10.1002/jcc.20209OAI: oai:DiVA.org:uu-74768DiVA: diva2:102678