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Quantum Chemistry and Molecular Dynamics Simulation Study of Dimethyl Carbonate: Ethylene Carbonate Electrolytes Doped with LiPF6

✍ Scribed by Borodin, Oleg; Smith, Grant D.


Book ID
111694494
Publisher
American Chemical Society
Year
2009
Tongue
English
Weight
722 KB
Volume
113
Category
Article
ISSN
0022-3654

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πŸ“œ SIMILAR VOLUMES


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✍ Oleg Borodin; Grant D. Smith; Richard L. Jaffe πŸ“‚ Article πŸ“… 2001 πŸ› John Wiley and Sons 🌐 English βš– 264 KB πŸ‘ 1 views

## 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~^βˆ’^ complexes obtained from quantum chemistry revealed a preference fo

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Molecular Dynamics simulations of pure ethylene carbonate, propylene carbonate and dimethyl carbonate have been carried out at different temperatures in the liquid phase. The all atom OPLS parameters are used to describe van der Waais interactions and the atomic charges are obtained from ab initio 6