@article{discovery10022699,
          number = {2115},
           month = {March},
            year = {2018},
           title = {Statistical Mechanics of Binary Mixture Adsorption in Metal-Organic Frameworks in the Osmotic Ensemble},
       publisher = {Royal Society, The},
         journal = {Philosophical Transactions of the Royal Society A},
          volume = {376},
            note = {This version is the author accepted manuscript. For information on re-use, please refer to the publisher's terms and conditions. {\copyright} 2018 The Author(s) Published by the Royal Society. All rights reserved},
        abstract = {Although crucial for designing separation processes little is known experimentally about multi-component adsorption isotherms in comparison with pure single components. Very few binary mixture adsorption isotherms are to be found in the literature and information about isotherms over a wide range of gas-phase composition and mechanical pressures and temperature is lacking. Here, we present a quasi-one-dimensional statistical mechanical model of binary mixture adsorption in metal-organic frameworks (MOFs) treated exactly by a transfer matrix method in the osmotic ensemble. The experimental parameter space may be very complex and investigations into multi-component mixture adsorption may be guided by theoretical insights. The approach successfully models breathing structural transitions induced by adsorption giving a good account of the shape of adsorption isotherms of CO2 and CH4 adsorption in MIL-53(Al). Binary mixture isotherms and co-adsorption-phase diagrams are also calculated and found to give a good description of the experimental trends in these properties and because of the wide model parameter range which reproduces this behaviour suggests that this is generic to MOFs. Finally, a study is made of the influence of mechanical pressure on the shape of CO2 and CH4 adsorption isotherms in MIL-53(Al). Quite modest mechanical pressures can induce significant changes to isotherm shapes in MOFs with implications for binary mixture separation processes.},
            issn = {1364-503X},
          author = {Manos, G and Dunne, LJ},
             url = {http://doi.org/10.1098/rsta.2017.0151},
        keywords = {Metal-organic framework, mixture adsorption isotherms, transfer matrix, osmotic ensemble, binary and co-adsorption, mechanical pressure}
}