Molecular Dynamics Simulations of Structure and Ion Transport in Polymeric Zwitterionic Electrolytes

ORAL

Abstract

Polymer electrolytes are attracting attention due to their ability to improve the safety and durability of commercial Li ion batteries traditionally consisting of liquid electrolytes; however, they exhibit a lower Li ion conductivity. Recent studies demonstrated that a class of polyzwitterions with LiTFSI as the added lithium salt improves low temperature conductivity but the mechanism of the fast Li transport in polyzwitterion systems is not yet understood. We built model systems of polyzwitterions and studied the Li ion movement inside the system conducting all-atom molecular dynamics simulations. We discuss the influence of the interaction between Li and anionic moieties in the polyzwitterions and the ordered zwitterionic structure at the atomic level.

*This work was supported by the MRSEC Program of the National Science Foundation under Award No. DMR 1720256. Use was made of the computational facilities administered by the Center for Scientific Computing at the CNSI and MRL (an NSF MRSEC; DMR-1720256) and purchased through NSF CNS-1725797.

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Presenters

  • Mizuki Kamata

    • University of California, Santa Barbara

Authors

  • Mizuki Kamata

    • University of California, Santa Barbara

  • Douglas Grzetic

    • University of California, Santa Barbara

  • Kris T Delaney

    • University of California, Santa Barbara

  • Amalie L Frischknecht

    • Sandia National Laboratories

  • Glenn H Fredrickson

    • University of California, Santa Barbara