Molecular simulation of propane/propylene separation on the metal–organic framework CuBTC

Jorge, Miguel and Lamia, Nabil and Rodrigues, Alirio E. (2010) Molecular simulation of propane/propylene separation on the metal–organic framework CuBTC. Colloids and Surfaces A: Physicochemical and Engineering Aspects, 357 (1-3). pp. 27-34. ISSN 0927-7757 (https://doi.org/10.1016/j.colsurfa.2009.08.025)

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Abstract

We present results of molecular simulation of pure propane and propylene, as well as their binary mixtures in the metal-organic framework CuBTC. By comparing simulated and experimental pure-component isotherms we are able to describe the adsorption mechanism of these two molecules. The main difference is the existence of strong specific interactions between the open metal sites of CuBTC, freed by framework dehydration during the activation process, and the pi orbitals of the propylene double bond. The net result is a moderate selectivity (up to 4) of the material for propylene adsorption. Given the current lack of experimental data for propane/propylene mixture adsorption in CuBTC, we have compared the molecular simulation results to predictions from Ideal Adsorbed Solution Theory using single-component experimental adsorption isotherms as input. Our comparison suggests that IAST is likely to adequately describe this system, and differences between the theory and simulation are probably due to shortcomings of the simplified potential model used to represent the pi-metal interactions.

  • Item type:Article
    ID code:42585
    Dates:
    Date
    Event
    20 March 2010
    Published
    Notes:Notice: This is the author’s version of a work that was accepted for publication in Colloids and Surfaces A: Physicochemical and Engineering Aspects. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Colloids and Surfaces A: Physicochemical and Engineering Aspects, [357, 1-3, (2010)] DOI: 10.1016/j.colsurfa.2009.08.025.
    Subjects:Technology > Chemical engineering
    Department:Faculty of Engineering > Chemical and Process Engineering
    Depositing user: Pure Administrator
    Date deposited:15 Jan 2013 16:54
    Last modified:14 Apr 2024 00:26
    Related URLs:
    URI:https://strathprints.strath.ac.uk/id/eprint/42585
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