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Gas adsorption in active carbons and the slit-pore model 2: mixture adsorption prediction with DFT and IAST

Sweatman, M.B. and Quirke, N. (2005) Gas adsorption in active carbons and the slit-pore model 2: mixture adsorption prediction with DFT and IAST. Journal of Physical Chemistry B, 109 (20). pp. 10389-10394. ISSN 1520-6106

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    Abstract

    We use a fast density functional theory (a 'slab-DFT') and the polydisperse independent ideal slit-pore model to predict gas mixture adsorption in active carbons. The DFT is parametrized by fitting to pure gas isotherms generated by Monte Carlo simulation of adsorption in model graphitic slit-pores. Accurate gas molecular models are used in our Monte Carlo simulations with gas-surface interactions calibrated to a high surface area carbon, rather than a low surface area carbon as in all previous work of this type, as described in part 1 of this work (Sweatman, M. B.; Quirke, N. J. Phys. Chem. B 2005, 109, 10381). We predict the adsorption of binary mixtures of carbon dioxide, methane, and nitrogen on two active carbons up to about 30 bar at near-ambient temperatures. We compare two sets of results; one set obtained using only the pure carbon dioxide adsorption isotherm as input to our pore characterization process, and the other obtained using both pure gas isotherms as input. We also compare these results with ideal adsorbed solution theory (IAST). We find that our methods are at least as accurate as IAST for these relatively simple gas mixtures and have the advantage of much greater versatility. We expect similar results for other active carbons and further performance gains for less ideal mixtures.

    Item type: Article
    ID code: 3781
    Keywords: gas adsorption, carbon, mixture adsorption, DFT, IAST, Chemical technology, Engineering (General). Civil engineering (General)
    Subjects: Technology > Chemical technology
    Technology > Engineering (General). Civil engineering (General)
    Department: Faculty of Engineering > Chemical and Process Engineering
    Related URLs:
      Depositing user: Strathprints Administrator
      Date Deposited: 04 Jul 2007
      Last modified: 21 Jul 2013 12:48
      URI: http://strathprints.strath.ac.uk/id/eprint/3781

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