Computational Investigation of Dual Filler-Incorporated Polymer Membranes for Efficient CO₂ and H₂ Separation: MOF/COF/Polymer Mixed Matrix Membranes.

ABSTRACT: Mixed matrix membranes (MMMs) composed of two different fillers such as metal-organic frameworks (MOFs) and covalent-organic frameworks (COFs) embedded into polymers provide enhanced gas separation performance. Since it is not possible to experimentally consider all possible combinations of MOFs, COFs, and polymers, developing computational methods is urgent to identify the best performing MOF-COF pairs to be used as dual fillers in polymer membranes for target gas separations. With this motivation, we combined molecular simulations of gas adsorption and diffusion in MOFs and COFs with theoretical permeation models to calculate H₂, N₂, CH₄, and CO₂ permeabilities of almost a million types of MOF/COF/polymer MMMs. We focused on COF/polymer MMMs lo

SUBMITTER: Aydin S 

PROVIDER: S-EPMC9936544 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature