Exploring the Potentials of Metal–Organic Frameworks as Adsorbents and Membranes for Separation of Hexane Isomers

Volume: 123, Issue: 29, Pages: 17808 - 17822
Published: Jul 2, 2019
Abstract
Molecular modelling and computational science tools were employed to select a number of metal–organic frameworks (MOFs) from a pool of 4764 structures to investigate and assess their kinetic and adsorption-based separation performances in separating hexane isomers. The self-diffusivities of all single-component isomers were obtained from molecular dynamics simulations at infinite dilution and at a loading of 4 molecules/unit cell and at several...
Paper Details
Title
Exploring the Potentials of Metal–Organic Frameworks as Adsorbents and Membranes for Separation of Hexane Isomers
Published Date
Jul 2, 2019
Volume
123
Issue
29
Pages
17808 - 17822
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