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Explore advanced electrochemical research in this 46-minute conference presentation that examines breakthrough strategies for developing next-generation battery electrolytes. Learn how concentrated hydrogen-bonded electrolytes (CoHBEs) can overcome the traditional viscosity-conductivity tradeoff known as Walden's rule that limits the performance of conventional ionic liquids and deep eutectic solvents. Discover the innovative approach of leveraging the Grotthuss transport mechanism through organic molecular solvents like imidazole that support proton hops via dynamic hydrogen-bond networks, combined with redox-active molecules capable of proton-coupled electron transfer reactions. Understand the computational challenges involved in modeling these complex charge transfer reactions and proton transport properties, and examine how DFT-trained machine learning potentials can accelerate path integral molecular dynamics simulations. Investigate the practical applications of this modeling approach in benchmarking composition-dependent properties of imidazole mixtures with levulinic or acetic acid, including densities, diffusion coefficients, and electrical conductivities. Learn about ring polymer contraction methods that provide additional computational efficiency improvements and explore various interfacial charge-transfer schemes including path integral and Green's function based approaches for advancing battery electrolyte design.
