(431e) Molecular Dynamics Simulations Of Lithium Transport In Bulk Electrolytes And At The Electrolyte/electrode Interface

Gaining fundamental understanding of mechanisms of ion transport is important for design of novel electrolytes with improved conductivity. Molecular dynamics (MD) simulations are well suited for exploring transport mechanisms on nanosecond time scales. In this presentation we focus on utilizing MD simulations for exploring mechanisms of ion transport in a number of liquid electrolytes and ionic liquids as well as the electrolyte structure next to electrodes and the SEI layer. The free energy barrier associated with the lithium transport from the electrolytes into electrolytes has been obtained from MD simulations. It was found is good agreement with the to the experimental activation energies for the charge transfer for similar liquid electrolytes. Dependence of the free energy barrier for the lithium transfer from electrolytes into electrodes on the electrolyte composition has been studied using MD simulations and will be discussed.