A collaborative investigation of the electrolyte structural and transport properties using molecular dynamics (MD) simulations and experiments will be presented for the carbonate-based electrolytes.  Raman spectroscopy, conductivity, viscosity and density measurements will be used together with MD results to provide insight into ionic aggregation and ion transport. A joint DFT and Raman analysis of the EC and PC-based electrolytes will demonstrate pitfalls of the often performed interpretation of the Raman experimental results. Behavior of carbonate electrolytes with LiDFOB and LiBOB salts will be discussed. The second part of the presentation will focus on understanding of ion transport in the dilithium ethylene dicarbonate (Li2EDC) and  dilithium butylene dicarbonate (Li2BDC) anode solid electrolyte interphase (SEI) compound and its interface with EC:DMC(3:7)/LiPF6 electrolyte. The activation energies for the ion transport in SEI will be compared with the activation energies for the desolvation reactions occurring at the SEI � electrolyte interface.

Insight into structure and transport in electrolytes and SEI components from MD simulations and experiments

247th National Meeting (2014)

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