Statistical Mechanics of Binary Mixture Adsorption in Metal-Organic Frameworks in the Osmotic Ensemble.

Journal article


Dunne, LJ and Manos, G (2018). Statistical Mechanics of Binary Mixture Adsorption in Metal-Organic Frameworks in the Osmotic Ensemble. Philosophical Transactions A: Mathematical, Physical and Engineering Sciences.
AuthorsDunne, LJ and Manos, G
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.

Keywordsmetal–organic framework, mixture adsorption isotherms, transfer-matrix, osmotic ensemble, binary and co-adsorption, mechanical pressure.; MD Multidisciplinary; General Science & Technology
Year2018
JournalPhilosophical Transactions A: Mathematical, Physical and Engineering Sciences
PublisherRoyal Society of London
ISSN1364-503X
Digital Object Identifier (DOI)doi:10.1098/rsta.2017.0151.
Web address (URL)http://royalsocietypublishing.org/licence
Publication dates
Print05 Feb 2018
Publication process dates
Deposited26 Oct 2017
Accepted25 Sep 2017
Accepted author manuscript
License
CC BY 4.0
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