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dc.contributor.authorSkarmoutsos, Ioannis*
dc.contributor.authorBelmabkhout, Youssef*
dc.contributor.authorAdil, Karim*
dc.contributor.authorEddaoudi, Mohamed*
dc.contributor.authorMaurin, Guillaume*
dc.date.accessioned2017-11-02T09:09:32Z
dc.date.available2017-11-02T09:09:32Z
dc.date.issued2017-10-24en
dc.identifier.citationSkarmoutsos I, Belmabkhout Y, Adil K, Eddaoudi M, Maurin G (2017) CO2 Capture Using the SIFSIX-2-Cu-i Metal-Organic Framework: A Computational Approach. The Journal of Physical Chemistry C. Available: http://dx.doi.org/10.1021/acs.jpcc.7b08964.en
dc.identifier.issn1932-7447en
dc.identifier.issn1932-7455en
dc.identifier.doi10.1021/acs.jpcc.7b08964en
dc.identifier.urihttp://hdl.handle.net/10754/626091
dc.description.abstractThe adsorption of carbon dioxide and its separation from mixtures with methane using the recently synthetized SIFSIX-2-Cu-i metal-organic framework (Nature, 2014, 495, 80-84) has been systematically studied by employing a variety of molecular simulation techniques. Quantum density functional theory calculations have been combined with force-field based Monte Carlo and molecular dynamics simulations in order to provide a deeper insight on the molecular-scale processes controlling the thermodynamic and dynamic adsorption selectivity of carbon dioxide over methane, giving particular emphasis on the mechanisms underlying the diffusion of the confined molecules in this porous hybrid material. The diffusion process was revealed to be mainly controlled by both (i) the residence dynamics around some specific interaction sites of the fluorinated metal-organic framework and (ii) the dynamics related to the process where faster molecules overtake slower ones in the narrow one-dimensional channel of SIFSIX-2-Cu-i. We further unveil a 1-dimensional diffusion behavior of both carbon dioxide and methane confined in this small pore MOF where single file diffusion is not observed.en
dc.description.sponsorshipThe research leading to these results has received funding from the the King Abdullah University of Science and Technology (KAUST) under Center Partnership Fund Program (CPF 2910). G.M. thanks the Institut Universitaire de France for its support.en
dc.publisherAmerican Chemical Society (ACS)en
dc.relation.urlhttp://pubs.acs.org/doi/abs/10.1021/acs.jpcc.7b08964en
dc.rightsThis document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry C, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.7b08964.en
dc.titleCO2 Capture Using the SIFSIX-2-Cu-i Metal-Organic Framework: A Computational Approachen
dc.typeArticleen
dc.contributor.departmentAdvanced Membranes and Porous Materials Research Center*
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Division*
dc.identifier.journalThe Journal of Physical Chemistry Cen
dc.eprint.versionPost-printen
dc.contributor.institutionInstitut Charles Gerhardt Montpellier, UMR 5253 CNRS, Université de Montpellier, Place E. Bataillon, 34095 Montpellier Cedex 05, France*
kaust.authorBelmabkhout, Youssef*
kaust.authorAdil, Karim*
kaust.authorEddaoudi, Mohamed*
kaust.grant.numberCPF 2910en


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