Computational Screening of Metal-Organic Frameworks for Membrane-Based CO₂/N₂/H₂O Separations: Best Materials for Flue Gas Separation.

ABSTRACT: It has become a significant challenge to select the best metal-organic frameworks (MOFs) for membrane-based gas separations because the number of synthesized MOFs is growing exceptionally fast. In this work, we used high-throughput computational screening to identify the top MOF membranes for flue gas separation. Grand canonical Monte Carlo and molecular dynamics simulations were performed to assess adsorption and diffusion properties of CO₂ and N₂ in 3806 different MOFs. Using these data, selectivities and permeabilities of MOF membranes were predicted and compared with those of conventional membranes, polymers, and zeolites. The best performing MOF membranes offering CO₂/N₂ selectivity > 350 and CO₂ permeability > 10⁶ Barr

SUBMITTER: Daglar H 

PROVIDER: S-EPMC6077770 | biostudies-literature | 2018 Aug

REPOSITORIES: biostudies-literature