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Explore the complex interactions between electric double layers and multicomponent electrolytes in this 49-minute conference presentation from IPAM's Embracing Stochasticity in Electrochemical Modeling Workshop. Discover how charge-neutral molecules redistribute near electrode surfaces and influence the selectivity and efficiency of electrochemical reactions, with direct applications to solid electrolyte interphase formation in Li-ion batteries, CO2 reduction, and competing reactions in electrochemical organic synthesis. Learn about a hierarchical modeling framework that addresses two fundamental questions: which species accumulate at negatively charged electrode surfaces in complex multicomponent electrolytes, and at what voltage these local EDL species undergo electrochemical reactions. Examine how classical molecular dynamics simulations are used to model EDL structures, and understand how statistically representative local solvation clusters serve as input for density functional theory calculations. Gain insights into the need for new theories applicable to high-concentration electrolytes, localized high-concentration electrolytes, and electrolytes under alternating electric fields to effectively transfer atomistic mechanisms across different time and length scales.
