Multiscale Simulations of PS-PEO Block Copolymers with LiPF$_{6}$ Ions in Lamellar Phase: Dynamics

POSTER

Abstract

Hybrid simulations, which include coarse-graining and inverse coarse-graining steps, are performed to characterize the dynamic properties of polystyrene-polyethylene oxide (PS-PEO) block copolymer (BCP) melt in the ordered lamellar phase doped with Li-PF$_{6}$ salt at the atomistic level. The ion dynamics in the block copolymer melts are studied as a function of salt concentration. Further, the ion dynamics are studied as a function of the distance from the interface to identify the spatial heterogeneity in ion dynamics. To identify the mechanism of ion transport, the inter- and intra- chain hopping are quantified.

Authors

  • Vaidyanathan Sethuraman

    University of Texas at Austin, University of Texas, Austin

  • Santosh Mogurampelly

    University of Texas at Austin, Institute for Computational Molecular Science, Temple University

  • Venkat Ganesan

    University of Texas at Austin, Univ of Texas, Austin, University of Texas, Austin