Development of a force field for Li2SiF6


A force field has been developed for Li(2)SiF(6) 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 Li(2)SiF(6) in two different space… (More)
DOI: 10.1002/jcc.20209


Cite this paper

@article{Liivat2005DevelopmentOA, title={Development of a force field for Li2SiF6}, author={Anti Liivat and Alvo Aabloo and John O. Thomas}, journal={Journal of computational chemistry}, year={2005}, volume={26 7}, pages={716-24} }