High-Throughput Screening of COF Membranes and COF/Polymer MMMs for Helium Separation and Hydrogen Purification.

ABSTRACT: Hundreds of covalent organic frameworks (COFs) have been synthesized, and thousands of them have been computationally designed. However, it is impractical to experimentally test each material as a membrane for gas separations. In this work, we focused on the membrane-based gas separation performances of experimentally synthesized COFs and hypothetical COFs (hypoCOFs). Gas permeabilities of COFs were computed by combining the results of grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulations, and many COF membranes were found to overcome the upper bound of polymeric membranes for He/H₂, N₂/CH₄, H₂/N₂, He/CH₄, H₂/CH₄, and He/N₂ separations. We then examined the structure-perm

SUBMITTER: Aydin S 

PROVIDER: S-EPMC9100491 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature