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Atomically detailed models of gas mixture diffusion through CuBTC membranes by Seda Keskin; Jinchen Liu; J. Karl Johnson; David S. Sholl is a Materials Science article available to read on EtoBox.

What is Atomically detailed models of gas mixture diffusion through CuBTC membranes about?

Metal-organic frameworks are intriguing crystalline nanoporous materials that have potential applications in adsorption-based and membrane-based gas separations. We describe atomically detailed simulations of gas adsorption and diffusion in CuBTC that have been used to predict the performance of CuBTC membranes for separation of H 2 /CH 4 , CO 2 /CH 4 and CO 2 /H 2 mixtures. CuBTC membranes are predicted to have higher selectivities for all three mixtures than MOF-5 membranes, the only other metal-organic framework material for which detailed predictions of membrane selectivities have been made. Our results give insight into the physical properties that will be desirable in tuning the pore structure of MOFs for specific membrane-based separations.

Who reads Atomically detailed models of gas mixture diffusion through CuBTC membranes?

Author

Seda Keskin; Jinchen Liu; J. Karl Johnson; David S. Sholl

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 1387-1811)

Published

2009

Language

EN

Field

Materials Science (Physical Sciences)