Lithium battery electrolytes should satisfy a number of often conflicting criteria such as good bulk and interfacial conductivity. Importantly, the electrolyte should be compatible with electrode materials implying that the electrolyte should be either electrochemically stable at electrodes or form a stable solid electrode interphase (SEI) at the electrode surface.  In this presentation the insight into ion aggregation and transport properties of liquid electrolytes and SEI components obtained from molecular dynamics (MD) simulations will be discussed. Specifically, we will focus on the changes in the lithium solvation shell composition and ion transport as a function of solvent composition for number of mixed solvent electrolytes: ethylene carbonate � dimethyl carbonate, sulfolane � dimethyl carbonate, alkylphosphate � ethylene carbonate doped with LiPF6, LiBF4, LiTFSI and LiFSI. The free energy barrier for the lithium desolvation from electrolyte at graphite electrolytes and at ethylene dilithium dicarbonate will be examined.

Lithium solvation and transport in bulk electrolytes and SEI components

243rd National Meeting (2012)

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