Manos, G;
Dunne, LJ;
(2018)
Statistical Mechanics of Binary Mixture Adsorption in Metal-Organic Frameworks in the Osmotic Ensemble.
Philosophical Transactions of the Royal Society A
, 376
(2115)
, Article 20170151. 10.1098/rsta.2017.0151.
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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.
| Type: | Article |
|---|---|
| Title: | Statistical Mechanics of Binary Mixture Adsorption in Metal-Organic Frameworks in the Osmotic Ensemble |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1098/rsta.2017.0151 |
| Publisher version: | http://doi.org/10.1098/rsta.2017.0151 |
| Language: | English |
| Additional information: | This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions. © 2018 The Author(s) Published by the Royal Society. All rights reserved |
| Keywords: | Metal–organic framework, mixture adsorption isotherms, transfer matrix, osmotic ensemble, binary and co-adsorption, mechanical pressure |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science > Dept of Chemical Engineering |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10022699 |
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