(648e) A Multiscale Modeling Approach to Characterizing Structural and Transport Properties in Diblock Copolymer Polymerized Ionic Liquids

We utilized a multiscale modeling approach to explore ion structure and transport in diblock copolymers of 50wt% poly(1-butyl-3-vinylimidazolium)-hexafluorophasophate and polystyrene. We employed dissipative particle dynamics (DPD) with charge smearing on a coarse-grained system. Like and unlike group interaction parameters were thermodynamically derived. Intramolecular potentials were manually varied until bond and angle distributions matched those observed from atomistic molecular dynamics (MD) simulations. A phase-segregated atomistic configuration was obtained using an inverse coarse-graining procedure on the final DPD configuration. We analyze trends in diffusivity and ion-association structure and dynamics using atomistic MD. We focus on the locations of ions, such as near boundaries and within bulk phases, as a key influencer of polymer dynamics and ion mobilities.