In this research, dissipative particle dynamics (DPD) simulations were chosen to model the morphology of SEBS systems functionalized with tetra alkyl ammonium groups. DPD, a meso-scale simulation technique, enables relatively large time and length scales to be examined,6,7 and therefore permits the morphology of the polymer system in acceptable time and computational expenses. The SEBS polymer was coarse-grained in to DPD beads, balancing both chemical distinction and fine structural variants. The optimized structure and the interaction parameters of these beads were calculated by using a recently developed methodology employing DFT based electronic structure calculations.8,9 The morphology of the aforementioned AEMs were simulated at different hydration levels. The result shows that the morphology changes with the hydration levels. The effects of the alkyl chain tethered to the cation group, the ion exchange capacity, and the copolymer composition were also investigated.
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