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Despite significant progress in the development of lithium-ion batteries, themajority still rely on electrolytes based on organic solvents. However,single-ion conducting electrolytes offer a promising alternative by mitigatingoverpotential at the electrode and, thus, increasing the device's lifespan. Ina recent study, Guzman-Gonzalez et al. (Adv. Energy Mater., 2022, 2202974)presented a novel approach to designing a new class of lithium ionic liquids,based on tetracoordinated boron atom with oligoethylene glycol groups anddifferent fluorinated electron-withdrawing groups. To gain insights into thestructural and dynamic aspects underlying the high ionic conductivity of theseelectrolytes, molecular dynamics simulations were employed. Our resultsestablish a relationship between the variation in ionic conductivity and theextent of uncorrelated motion among the counterions. This phenomenon wasexplained by differences in the rate of ion coordination dynamics.

The local structure organization and dynamics in lithium borate ionic liquids using molecular dynamics simulation