Molecular Dynamics Simulation of Diffusivity and Mobility of Ionic Charge Carriers in Model Battery Polymers

POSTER

Abstract

Molecular dynamics simulations of poly(ethylene-co-acrylic acid) monomers doped with Lithium ions were conducted using LAMMPS. The drift velocity of the ions resulting from a range of static electric fields were used to compute the ionic mobility. The frequency dependent mobility was also studied by using oscillatory electric fields.

Authors

  • Sara Waters

    • New Mexico Institute of Mining and Technology

  • Jon Brown

    • New Mexico Institute of Mining and Technology

  • Amalie Firschknecht

    • Sandia National Laboratories
    • Sandia National Labs

  • John McCoy

    • New Mexico Institute of Mining and Technology