Mechanisms of Li-ion transport in bulk electrolytes and through solid-electrolyte interphases (SEI)

Performance of Li-ion batteries is strongly coupled to the mechanisms of Li$^{+}$ transport in bulk electrolytes, its transition through electrolyte/SEI interface and its transport through glassy SEI matrix. We will discuss the results of extensive atomistic molecular dynamics (MD) simulations using APPLE{\&}P polarizable force field and that have focused on understanding of correlations between the Li$^{+}$ local structure and the mechanisms of Li$^{+}$ transport in these systems. Specifically, we will address: a) Li$^{+}$ transport in ionic liquid based electrolytes and the influence of organic solvent additives (ethylene carbonate and acetonitrile), b) Li-ion transport through model SEIs comprised of alkyl dicarbonate anions and the influence of SEI contamination by Mn$^{2+}$ cations, and c) transition of Li$^{+}$ ions through SEI/electrolyte interfaces.