title: Separation of Amyl Alcohol Isomers in ZIF-77.
abstract: The separation of pentanol isomer mixtures is shown to be very efficient using the nanoporous adsorbent zeolitic imidazolate framework ZIF-77. Through molecular simulations, we demonstrate that this material achieves a complete separation of linear from monobranched-and these from dibranched-isomers. Remarkably, the adsorption and diffusion behaviors follow the same decreasing trend, produced by the channel size of ZIF-77 and the guest shape. This separation based on molecular branching applies to alkanes and alcohols and promises to encompass numerous other functional groups.
authors.affiliation: Department of Physical, Chemical and Natural Systems, University Pablo de Olavide, Ctra. Utrera, km. 1, 41013 Seville (Spain).
authors.forename: Rocio
authors.initials: R
authors.lastname: Bueno-Perez
authors.affiliation: Department of Physical, Chemical and Natural Systems, University Pablo de Olavide, Ctra. Utrera, km. 1, 41013 Seville (Spain).
authors.forename: Juan J
authors.initials: JJ
authors.lastname: Gutiérrez-Sevillano
authors.affiliation: University of Amsterdam, Science Park 904, 1098XH, Amsterdam (The Netherlands).
authors.forename: David
authors.initials: D
authors.lastname: Dubbeldam
authors.affiliation: Department of Physical, Chemical and Natural Systems, University Pablo de Olavide, Ctra. Utrera, km. 1, 41013 Seville (Spain).
authors.forename: Patrick J
authors.initials: PJ
authors.lastname: Merkling
authors.affiliation: Department of Physical, Chemical and Natural Systems, University Pablo de Olavide, Ctra. Utrera, km. 1, 41013 Seville (Spain).
authors.forename: Sofia
authors.initials: S
authors.lastname: Calero
keywords: adsorption; amyl alcohols; molecular simulation; separation; zeolitic imidazolate frameworks