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Molecular Modeling of Electrolytes

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Electrolytes for Lithium and Lithium-Ion Batteries

Part of the book series: Modern Aspects of Electrochemistry ((MAOE,volume 58))

Abstract

Recent advances in molecular modeling provide significant insight into electrolyte electrochemical and transport properties. The first part of the chapter discusses applications of quantum chemistry methods to determine electrolyte oxidative stability and oxidation-induced decomposition reactions. A link between the oxidation stability of model electrolyte clusters and the kinetics of oxidation reactions is established and compared with the results of linear sweep voltammetry measurements. The second part of the chapter focuses on applying molecular dynamics (MD) simulations and density functional theory to predict the structural and transport properties of liquid electrolytes and solid electrolyte interphase (SEI) model compounds; the free energy profiles for lithium desolvation from electrolytes; and the behavior of electrolytes at charged electrodes and the electrolyte–SEI interface.

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Acknowledgement

 This work was supported via an Interagency Agreement between the US Department of Energy and the US Army Research Laboratory under DE-IA01-11EE003413 for the Office of Vehicle Technologies Programs including the ARB Program. Discussions with Arthur von Cresce, T. R. Jow, Kang Xu, Kevin Leung, Wesley Henderson, Lidan Xing, Dmitry Bedrov, Samuel Delp, and Brett Lucht are highly appreciated.

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  1. Electrochemistry Branch, Sensors & Electron Devices Directorate, U. S. Army Research Laboratory, 2800 Powder Mill Rd., Adelphi, MD, 20783, USA

    Oleg Borodin

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Correspondence to Oleg Borodin .

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Editors and Affiliations

  1. U.S. Army Research Laboratory, Adelphi, Maryland, USA

    T. Richard Jow

  2. U.S. Army Research Laboratory, Adelphi, Maryland, USA

    Kang Xu

  3. U.S. Army Research Laboratory, Adelphi, Maryland, USA

    Oleg Borodin

  4. Mitsubishi Chemical Corporation, Yokohama, Kanagawa, Japan

    Makoto Ue

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Borodin, O. (2014). Molecular Modeling of Electrolytes. In: Jow, T., Xu, K., Borodin, O., Ue, M. (eds) Electrolytes for Lithium and Lithium-Ion Batteries. Modern Aspects of Electrochemistry, vol 58. Springer, New York, NY. https://doi.org/10.1007/978-1-4939-0302-3_8

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