Development of a force field for Li2SiF6

A force field has been developed for Li2SiF6 for subsequent use in Molecular Dynamics (MD) simulations involving Li+ and SiF 2−6 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 crysta...

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Bibliographic Details
Published inJournal of computational chemistry Vol. 26; no. 7; pp. 716 - 724
Main Authors Liivat, Anti, Aabloo, Alvo, Thomas, John O.
Format Journal Article
LanguageEnglish
Published Hoboken Wiley Subscription Services, Inc., A Wiley Company 01.05.2005
Wiley Subscription Services, Inc
Subjects
Electrolytes
force field
Ions
molecular dynamics simulation
polymer electrolytes
Polymers
Simulation
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Summary:A force field has been developed for Li2SiF6 for subsequent use in Molecular Dynamics (MD) simulations involving Li+ and SiF 2−6 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 P$\bar{3}$m1. The use of MD simulation to assess the correct space group for Li2SiF6 shows that it is probably P321. © 2005 Wiley Periodicals, Inc. J Comput Chem 26: 716–724, 2005
Bibliography:istex:38F67383E1F14D41B2F97DA951B751CA94CC074C
Swedish Institute (SI)
Swedish Science Council (V.R.)
Kami Research Foundation
World Federation of Scientists (WFS)
ark:/67375/WNG-RWMQ13GS-T
Estonia Science Foundation (ETF) - No. 4513
ArticleID:JCC20209
Swedish National Infrastructure for Computing (SNIC)
ISSN:0192-8651
1096-987X
DOI:10.1002/jcc.20209