(648e) A Multiscale Modeling Approach to Characterizing Structural and Transport Properties in Diblock Copolymer Polymerized Ionic Liquids
AIChE Annual Meeting
2018
2018 AIChE Annual Meeting
Materials Engineering and Sciences Division
Atomistic and Molecular Modeling and Simulation of Polymers
Thursday, November 1, 2018 - 1:45pm to 2:00pm
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.