Investigating Electrostatic-Induced Stabilization and Ion Dynamics in Charged Block Copolymers with Molecular Dynamics Simulation
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Polymer electrolytes (PEs) with high ionic conductivity and mechanical stability have been extensively researched for energy applications. Network morphologies in PEs can provide excellent ion conductivity, but the development of stable networks has been constrained by their limited stability window. Recently, a low-symmetry A15 phase was reported in block-copolymer systems comprising ionic liquids, which exhibited superior ion conductivity compared to traditional structures.. Here, we performed molecular dynamics simulation to understand the role of electrostatic interaction on the surface in stabilizing different morphologies. Simulations captured the electrostatic interaction under the ion complex could stabilize the low symmetry phase with controlling the surface curvature. In addition, the different dynamics between bulk and interfacial area shows the controlling electrostatic interaction at the interface is important to get high ion conductivity at network morphology system.