Local Dynamics and Transport Mechanisms in Polymerized Ionic Liquid Block-Copolymers

We present results from single-chain in mean field (SCMF) and atomistic molecular dynamics (MD) simulations of polymerized 1-butyl-3-vinylimidazolium-PF₆-co-polystyrene block-copolymer polymerized ionic liquids. We report equilibrium two-dimensional lamellar and one-dimensional cylindrical morphologies from SCMF, including electrostatic contributions to the free energy. Using reverse coarse-graining approaches, we overlay atomistic details onto these morphologies and extract diffusivities and relaxation dynamics using atomistic MD simulations. We report local structure, dynamics, and transport properties in the bulk and near the interface of each phase.