Pore size tuning of poly(styrene-co-vinylbenzyl chloride-co-divinylbenzene) hypercrosslinked polymers: Insights from molecular simulations. (2nd September 2016) - Kupgan, Grit
Abstract: In this study, we present an atomistic simulation study of several structure-property relationships of hypercrosslinked polymers (HCPs) synthesized using styrene (STR), vinylbenzyl chloride (VBC), and divinylbenzene (DVB). Molecular simulation samples were prepared using a virtual polymerization algorithm, Polymatic, with DVB contents ranging from 0 to 50 mol%. The HCP polymerization algorithm and the models were validated by comparison with experimental data: BET surface area, pore volume, H2 and CO2 loading in 2% DVB samples. Furthermore, the simulated trends in BET surface area and pore volume were in good agreement with the experimental data; both surface areas and pore volumes increased with increased VBC-DVB crosslinking. The same virtual polymerization approach was utilized to study the effect of DVB on the structure and thermodynamic properties of HCPs. Our results demonstrate that DVB mol% significantly altered the structural and gas (H2 and CO2 ) adsorption properties of the sample. Finally, though our data demonstrated that structural properties can be tuned at the atomistic level by varying the DVB mol%, they did not exhibit a significant improvement in the performance of H2 /CO2 gas separation applications. Graphical abstract: Highlights: Atomistic simulations can accurately predict and describe several properties of HCPs. The tunability of HCPs using DVB can be achieved. Tuning pore size distribution is not sufficient to improve H2 /CO2 separation.