Screening PIM-1 performance as a membrane for binary mixture separation of gaseous organic compounds

DM Anstine and AG Demidov and NF Mendez and WJ Morgan and CM Colina, JOURNAL OF MEMBRANE SCIENCE, 599, 117798 (2020).

DOI: 10.1016/j.memsci.2019.117798

Developing microporous polymeric membranes for the separation of a diverse set of organic species can have a profound impact on many industrial fields. This study reports data for unary/binary adsorption and membrane separation performance for acetaldehyde, acetone, methane, methanethiol, propane, and propene studied with PIM-1. The data is reported at 300 K for the pure gases, 15 unique binary pairs, and at 3 molar fractions (45 pairs in all), which required a total of 2633 independent simulations. Based on the potential complexities associated with binary adsorption processes, we describe a statistical approach that can be broadly applicable in identifying system equilibration and overall contribute to predictions with increased fidelity, enabling high-throughput screening. We provide correlations from available experimental porous polymer data that can predict diffusivity as a function of the membrane fractional free volume for propane and propene. Using these results, several PIM-1 binary mixture membrane performance metrics, such as permselectivity, are reported for paraffin/olefin separation. These relations are essential for experimental and computational studies because they allow researchers to assess gas diffusivity/permeability results while avoiding expensive methods needed to otherwise quantify gas transport.

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