Mechanisms of Li ion transport in zwitterionic electrolytes from molecular dynamics simulations

ORAL

Abstract

Zwitterions possess both cationic and anionic groups covalently tethered within the same molecule, leading to unique properties. Recent studies have shown that polymer electrolytes with zwitterionic side chains exhibit remarkably high ionic conductivity and a high Li ion transference number, making them highly attractive for lithium-ion battery applications. However, the precise mechanisms that lead to these enhanced Li transport properties remain elusive. To provide deeper insight into the ion transport mechanism, we performed all-atom molecular dynamics simulations of amorphous zwitterion and Li salt mixtures. We explored the dynamic properties of the Li salts, the detailed local structures, and the interactions between Li ions and zwitterions/anions as a function of salt concentration. In this talk, we will discuss how these atomic-level interactions and structures correlate with the overall ion transport properties and offer strategies for tuning electrolyte performance.

*This work was supported by the National Science Foundation through the Materials Research Science and Engineering Center (MRSEC) at UC Santa Barbara: NSF-DMR 2308708 (IRG-1).Use was made of computational facilities purchased with funds from the National Science Foundation (CNS-1725797) and administered by the Center for Scientific Computing (CSC). The CSC is supported by the California NanoSystems Institute and the Materials Research Science and Engineering Center (MRSEC; NSF DMR 2308708) at UC Santa Barbara.This work was performed, in part, at the Center for Integrated Nanotechnologies, an Office of Science User Facility operated for the U.S. Department of Energy (DOE) Office of Science. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International, Inc., for the U.S. DOE’s National Nuclear Security Administration under contract DE-NA-0003525.

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Presenters

  • Mizuki Kamata

    • University of California, Santa Barbara

Authors

  • Mizuki Kamata

    • University of California, Santa Barbara

  • Andrew Chang

    • University of California, Santa Barbara

  • Amalie L Frischknecht

    • Sandia National Laboratories

  • Rachel A Segalman

    • University of California, Santa Barbara

  • Glenn H Fredrickson

    • University of California, Santa Barbara