Multiscale simulation of a solid electrolyte interphase

doi:10.19799/j.cnki.2095-4239.2022.0046

Abstract

Abstract:

The solid electrolyte interphase is a critical but little understood part of a battery. Robust solid electrolyte interphase is the key component to facilitate high-energy-density batteries. However, due to the solid electrolyte interface's complexity, its experimental characterization and structural resolution are extremely challenging. Recently, atomic level multiscale simulations have provided new tools for understanding and resolving solid electrolyte interfaces. This paper summarizes simulation techniques for studying solid electrolyte interfaces. It focuses on micromesoscopic (<100 nm) scale simulation methods, especially quantum chemical methods for electrochemical simulations, reaction force field methods for large-scale chemical reaction simulations, and specific applications of these new techniques in studying the initial reactions and dynamic evolution of solid electrolyte interfaces in batteries. With the steady improvement of computer hardware and theoretical algorithms, multiscale theoretical simulations will provide the theoretical basis for high-energy-density battery development and intelligent manufacturing.

Key words: density functional theory, reactive force field, molecular dynamics simulation, monte carlo simulation, ab initio molecular dynamics

CLC Number:

TQ 028.8

Peiping YU, Liang XU, Bingyun MA, Qintao SUN, Hao YANG, Yue LIU, Tao CHENG. Multiscale simulation of a solid electrolyte interphase[J]. Energy Storage Science and Technology, 2022, 11(3): 921-928.

Figures/Tables 1

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