Large-Scale Computational Screening of Metal Organic Framework (MOF) Membranes and MOF-Based Polymer Membranes for H₂/N₂ Separations.

ABSTRACT: Several thousands of metal organic frameworks (MOFs) have been reported to date, but the information on H₂/N₂ separation performances of MOF membranes is currently very limited in the literature. We report the first large-scale computational screening study that combines state-of-the-art molecular simulations, grand canonical Monte Carlo (GCMC) and molecular dynamics (MD), to predict H₂ permeability and H₂/N₂ selectivity of 3765 different types of MOF membranes. Results showed that MOF membranes offer very high H₂ permeabilities, 2.5 × 10³ to 1.7 × 10⁶ Barrer, and moderate H₂/N₂ membrane selectivities up to 7. The top 20 MOF membranes that exceed the polymeric membranes' upper boun

SUBMITTER: Azar ANV 

PROVIDER: S-EPMC6537470 | biostudies-literature | 2019 May

REPOSITORIES: biostudies-literature