Computational Modeling of Battery Materials

Narayanan, Badri

doi:10.1016/b978-0-12-819723-3.00156-6

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Computational Modeling of Battery Materials

Narayanan, Badri

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Abstract

This chapter provides a broad overview of the various computational modeling techniques used to gain fundamental insights into coupled electrochemical processes that occur in battery materials at electronic-to-mesoscopic scales. Furthermore, representative successes of these techniques in modeling electrodes, electrolytes, and electrode-electrolyte interfaces are highlighted to establish the current state-of-the-art in the field.

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25 ENERGY STORAGE 36 MATERIALS SCIENCE Ab initio molecular dynamics Atomic-scale modeling Classical molecular dynamics Density functional theory Electrode-Electrolyte Interfaces Ion transport Kinetic Monte Carlo Lithium intercalation Modeling Electrochemical Reaction Nucleation/growth of solid electrolyte interphases Reactive molecular dynamics Rechargeable batteries Solvate Electrolytes Solvation

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Narayanan, Badri. 2022-03-30. Computational Modeling of Battery Materials. https://doi.org/10.1016/b978-0-12-819723-3.00156-6

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