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Development of a force field for Li2SiF6

✍ Scribed by Anti Liivat; Alvo Aabloo; John O. Thomas

Publisher: John Wiley and Sons
Year: 2005
Tongue: English
Weight: 192 KB
Volume: 26
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.20209

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✦ Synopsis

Abstract

A force field has been developed for Li~2~SiF~6~ 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 Li~2~SiF~6~ in two different space groups: P321 and P$\bar{3}$m1. The use of MD simulation to assess the correct space group for Li~2~SiF~6~ shows that it is probably P321. © 2005 Wiley Periodicals, Inc. J Comput Chem 26: 716–724, 2005

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