Computer simulations of 4240 MOF membranes for H2/CH4 separations: insights into structure-performance relations.
Ontology highlight
ABSTRACT: Design of new membranes having high H2/CH4 selectivity and high H2 permeability is strongly desired to reduce the energy demand for H2 production. Metal organic frameworks (MOFs) offer a great promise for membrane-based gas separations due to their tunable physical and chemical properties. We performed a high-throughput computational screening study to examine membrane-based H2/CH4 separation potentials of 4240 MOFs. Grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulations were used to compute adsorption and diffusion of H2 and CH4 in MOFs. Simulation results were then used to predict adsorption selectivity, diffusion selectivity, gas permeability and membrane selectivity of MOFs. A la
SUBMITTER: Altintas C
PROVIDER: S-EPMC6003548 | biostudies-literature | 2018 Apr
REPOSITORIES: biostudies-literature
ACCESS DATA
