462556 Pore Size Tuning of Poly(styrene-co-vinylbenzyl chloride-co-divinylbenzene) Hypercrosslinked Polymers: Insights from Molecular Simulations
In this study, the structure-property relationships of HCPs, poly(styrene-co-vinylbenzyl chloride-co-divinylbenzene), were investigated using atomistic simulations. A virtual polymerization algorithm, Polymatic, was used to synthesize the HCPs in silico. To ensure the conformity of our simulated samples, the structures were validated with experimental data including BET surface area, micropore volume, and gas loading (H2 and CO2). Furthermore, the influence of the degree of cross-linking on polymer structures was analyzed, and it was observed that, as expected, both the surface area and micropore volume increase as a function of the degree of cross-linking. We also investigated if divinylbenzene molar content in HCPs can be varied to tune the porosity of the polymer structure in order to improve H2/CO2 gas separation performance. Specifically, we varied the divinylbenzene content from 0 to 50 mol% and evaluated how structural and gas separation performance changes. Our results demonstrated that divinylbenzene can be used as a porosity tuning agent and it significantly affected the structure and properties of the polymer. However, no significant improvement in H2/CO2 gas separation in pressure swing adsorption process with respect to varying divinylbenzene molar content was observed, in contrast with experimental forecast.
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