Abstract
In this talk we will discuss recent efforts on multiscale modeling of solid-electrolyte interphase (SEI) and cathode-electrolyte interphases(CEI). The complexity and multiscale phenomena operating at electrode/electrolyte interfaces do not allow to access all necessary length and time scales using a single modeling approach. Combining information from high-level ab initio and DFT calculations, polarizable atomistic molecular dynamics simulations, coarse-grained implicit solvent simulations and continuum level modeling, we focus on understanding the mechanisms of formation of SEI/CEI layers, mechanisms of Li-ion transport, and mechanical and failure properties of SEI during charging/discharging processes.
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