Quantum Chemistry and Molecular Dynamics Simulation Study of Dimethyl Carbonate: Ethylene Carbonate Electrolytes Doped with LiPF6
β 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
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
## 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~^β^ complexes obtained from quantum chemistry revealed a preference fo
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