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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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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.