title: Prediction of molecular separation of polar-apolar mixtures on heterogeneous metal-organic frameworks: HKUST-1.
abstract: Due to the combination of metal ions and organic linkers and the presence of different types of cages and channels, metal-organic frameworks often possess a large structural and chemical heterogeneity, complicating their adsorption behavior, especially for polar-apolar adsorbate mixtures. By allocating isotherms to individual subunits in the structure, the ideal adsorbed solution theory (IAST) can be adjusted to cope with this heterogeneity. The binary adsorption of methanol and n-hexane on HKUST-1 is analyzed using this segregated IAST (SIAST) approach and offers a significant improvement over the standard IAST model predictions. It identifies the various HKUST-1 cages to have a pronounced polar or apolar adsorptive behavior.
authors.affiliation: Department of Chemical Engineering, Vrije Universiteit Brussel , Pleinlaan 2, 1050 Brussel, Belgium.
authors.forename: Tom R C
authors.initials: TR
authors.lastname: Van Assche
authors.forename: Tim
authors.initials: T
authors.lastname: Duerinck
authors.forename: Stijn
authors.initials: S
authors.lastname: Van der Perre
authors.forename: Gino V
authors.initials: GV
authors.lastname: Baron
authors.forename: Joeri F M
authors.initials: JF
authors.lastname: Denayer