The liquid electrolyte of lithium-ion batteries (LIB) allows ionic charge transport from one electrode to the other. Although considerable work has been devoted to the study of structural and dynamical properties of highly concentrated LIB electrolytes, the molecular level mechanisms of charge transport are still poorly understood. Using classical molecular dynamics simulations with enhanced sampling techniques to allow for correct statistics in these more viscous systems, we describe the modes of charge transport in LiPF<sub>6</sub> in propylene carbonate (PC) electrolyte in concentrated to superconcentrated regimes (1 M - 3 M). We find favorable agreement with experimental results and elucidate the atomistic transport motifs.

Transport in superconcentrated LiPF<sub>6</sub> propylene carbonate electrolytes

2019 Spring National Meeting

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Transport in superconcentrated LiPF6 propylene carbonate electrolytes

Transport in superconcentrated LiPF₆ propylene carbonate electrolytes