The solid electrolyte interphase (SEI) is the "most important and least understood" part in battery. A robust solid electrolyte interphase is the key component to faciliate high energy density batteries. However, due to the complexity of the solid electrolyte interface, its experimental characterization and structural resolution are extremely difficult. In recent years, atomic-level multi-scale simulations have provided new tools for understanding and resolving solid electrolyte interfaces. This talk will summarize the simulation techniques developed in recent years for the study of solid electrolyte interfaces, focusing on micro-mesoscopic (&lt;100 nm) scale simulation methods, especially quantum chemical methods that can be used for electrochemical simulations, reaction force field methods for large scale chemical reaction simulations, etc., and the specific applications of these new techniques in the study of the initial reactions and dynamic evolution of solid electrolyte interfaces in batteries. With the steady improvement of computer hardware level and theoretical algorithms, multiscale theoretical simulations will provide the theoretical basis for the development and intelligent manufacturing of high energy density batteries.

Multiscale simulation of solid electrolyte interface in lithium metal battery

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ACS Fall 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.