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- W2285353742 abstract "complexes with anions such as BF4 - and bisfluorosulfonyl imide (FSI - ) using quantum chemistry calculations. The oxidative stability of the sulfone-based electrolytes will be compared with that of linear and cyclic carbonates, and alkyl phosphate-based electrolytes. Development of the many-body polarizable quantum chemistry-based force field for the sulfone-based electrolytes will be reported. This developed polarizable force field has been used in molecular dynamics (MD) simulations of the sulfone-based electrolytes and their mixtures with dimethyl carbonate (DMC). We found the MD simulations accurately described thermophysical properties (density, heat of vaporization) of ethyl methyl sulfone (EMS) and sulfolane solvents as well as conductivity of the EMS and sulfolane doped with lithium (trifluoromethane sulfone)imide (LiTFSI) and LiPF6 salts. The degree of ion aggregation, the structure of the lithium first solvation shell, ion selfdiffusion coefficients and conductivity of the sulfone-based electrolytes will be compared with those previously obtained from MD simulations for the carbonate-based electrolytes doped with LiPF6, LiFSI and LiTFSI. 2" @default.
- W2285353742 created "2016-06-24" @default.
- W2285353742 date "2010-01-01" @default.
- W2285353742 modified "2023-09-26" @default.
- W2285353742 title "Molecular Dynamic Simulations and Quantum Chemistry Studies of the Sulfone-Based Electrolytes" @default.
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- W2285353742 doi "https://doi.org/10.1149/ma2010-02/9/578" @default.
- W2285353742 hasPublicationYear "2010" @default.
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