(189cp) Screening of Nano Porous Materials for Large-Scale Molecular Separations

A series of nano porous materials is investigated, with up to 1000 chemical compounds from various chemical families. About 400 MOFs from CoRE MOF database, and hypercrosslinked polymers with different percentage of STR, VBC, and DVB, were screened based on the affinity to the adsorbate and selectivity of each molecule pair. For some pseudomolecules in tested group, their physical properties such as critical temperature and critical pressure were estimated by using classical group contributions. We predicted the adsorption isotherm with a Langmuir isotherm model using the Henry’s constant and saturation loading. Reasonable measurements exclude the cases with zero accessible void fraction or unphyscial heat of adsorption. Top performing nano porous materials were selected based on selectivity and working capacity.