SulfonylPIM-1: A diverse separation membrane with dilation resistance

DM Anstine and NF Mendez and CM Colina, AICHE JOURNAL, 67, e17006 (2021).

DOI: 10.1002/aic.17006

A sulfone modified variant (soPIM-1) of the first polymer of intrinsic microporosity has been studied through molecular simulations to analyze its applicability for adsorption-based separations of diverse nonpolar, quadrupolar, and dipolar adsorbate species. Single component gas phase adsorption isotherms of each adsorbate are provided. The adsorptive properties of soPIM-1 are reported from the application of two methods: (a) traditional grand canonical Monte Carlo (GCMC) simulations and (b) a combination of Monte Carlo and molecular dynamics (GCMC/MD) techniques, which accounts for sorption-induced polymer dynamics. The calculated isosteric heats of adsorption are compared to those from the parent PIM-1 structure and reveals increased CO2 affinity with relatively no change in hydrocarbon affinity. Moreover, to quantify soPIM-1's resistance to dilation the evolution of the microporous structure across the adsorption isotherm loading pressures has been evaluated. Relatedly, nonequilibrium MD simulations have been utilized to determine that soPIM-1 is approximately twice as stiff as PIM-1.

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