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A molecular dynamics simulation and quantum chemistry study of poly(dimethylsiloxane)–silica nanoparticle interactions

✍ Scribed by James S. Smith; Oleg Borodin; Grant D. Smith; Edward M. Kober

Publisher
John Wiley and Sons
Year
2007
Tongue
English
Weight
926 KB
Volume
45
Category
Article
ISSN
0887-6266

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## Abstract __Ab initio__ and molecular mechanics studies of LiPF~6~ and the interaction of the salt with the poly(ethylene oxide) (PEO) oligomer dimethylether have been performed. Optimized geometries and energies of Li^+^/PF~6~^−^ complexes obtained from quantum chemistry revealed a preference fo