Premium
Sulfonyl PIM ‐1: A diverse separation membrane with dilation resistance
Author(s) -
Anstine Dylan M.,
Mendez Nicholas F.,
Colina Coray M.
Publication year - 2021
Publication title -
aiche journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.958
H-Index - 167
eISSN - 1547-5905
pISSN - 0001-1541
DOI - 10.1002/aic.17006
Subject(s) - microporous material , adsorption , thermodynamics , chemistry , molecular dynamics , monte carlo method , sorption , hydrocarbon , non equilibrium thermodynamics , sorption isotherm , polymer , chemical engineering , computational chemistry , organic chemistry , physics , statistics , mathematics , engineering
Abstract 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.