eprintid: 10022699
rev_number: 33
eprint_status: archive
userid: 608
dir: disk0/10/02/26/99
datestamp: 2017-10-05 11:57:44
lastmod: 2021-10-15 23:10:08
status_changed: 2019-01-31 14:20:46
type: article
metadata_visibility: show
creators_name: Manos, G
creators_name: Dunne, LJ
title: Statistical Mechanics of Binary Mixture Adsorption in Metal-Organic Frameworks in the Osmotic Ensemble
ispublished: pub
divisions: UCL
divisions: B04
divisions: C05
divisions: F43
keywords: Metal–organic framework, mixture adsorption isotherms, transfer matrix, osmotic ensemble, binary and co-adsorption, mechanical pressure
note: 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
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.
date: 2018-03
date_type: published
publisher: Royal Society, The
official_url: http://doi.org/10.1098/rsta.2017.0151
oa_status: green
full_text_type: other
language: eng
primo: open
primo_central: open_green
article_type_text: Article
verified: verified_manual
elements_id: 1426084
doi: 10.1098/rsta.2017.0151
lyricists_name: Manos, George
lyricists_id: GMANO86
actors_name: Manos, George
actors_id: GMANO86
actors_role: owner
full_text_status: public
publication: Philosophical Transactions of the Royal Society A
volume: 376
number: 2115
article_number: 20170151
issn: 1364-503X
citation:        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 <https://doi.org/10.1098/rsta.2017.0151>.       Green open access   
 
document_url: https://discovery.ucl.ac.uk/id/eprint/10022699/1/RSTA_2017_0151_MOFMix_RevisedSept19finalforsympletic.pdf