Reverse shape selectivity of hexane isomer in ligand inserted MOF-74

Abstract

phenomenon that preferentially allows larger species molecules to permeate in a gas mixture) of hexane isomers in the resulting material. Molecular dynamics simulations suggest that strong confinement of the di-branched hydrocarbons in the small pores lead to reverse selectivity. Over a magnitude difference in diffusivity between linear alkanes and their di-branched isomers was observed, clearly showing the steric effects imposed by the pore structure.

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