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dc.contributor.authorSkarmoutsos, Ioannis
dc.contributor.authorEddaoudi, Mohamed
dc.contributor.authorMaurin, Guillaume
dc.date.accessioned2019-05-21T12:58:40Z
dc.date.available2019-05-21T12:58:40Z
dc.date.issued2019-03-03
dc.identifier.citationSkarmoutsos I, Eddaoudi M, Maurin G (2019) Highly tunable sulfur hexafluoride separation by interpenetration control in metal organic frameworks. Microporous and Mesoporous Materials 281: 44–49. Available: http://dx.doi.org/10.1016/j.micromeso.2019.02.035.
dc.identifier.issn1387-1811
dc.identifier.doi10.1016/j.micromeso.2019.02.035
dc.identifier.urihttp://hdl.handle.net/10754/652966
dc.description.abstractThe separation of fluid SF6/N2 mixtures using the recently synthesized metal-organic framework SIFSIX-2-Cu and its interpenetrated polymorph SIFSIX-2-Cu-i has been systematically studied by employing Monte Carlo and Molecular Dynamics simulations. These predictions revealed that SIFSIX-2-Cu shows a high thermodynamic adsorption selectivity for SF6 over N2 combined with one of the highest SF6 uptakes reported so far for an adsorbent. On the other hand, the smaller pore dimensions of the interpenetrated network cause a molecular sieving effect, allowing only the adsorption of N2. Furthermore, the self-diffusivity of the adsorbed SF6 molecules in the SIFSIX-2-Cu framework was predicted to be significantly lower than the one corresponding to N2, while the smaller pore channel network of SIFSIX-2-Cu-i decreases the self-diffusivity of N2 by a factor of about 6. This study revealed that controlling the interpenetration in MOFs is an efficient way to tune their separation performances for strategic gas mixtures.
dc.description.sponsorshipThe research leading to these results has received funding from the King Abdullah University of Science and Technology (KAUST) under Center Partnership Fund Program (CPF 2910). G.M. thanks Institut Universitaire de France for its support.
dc.publisherElsevier BV
dc.relation.urlhttps://www.sciencedirect.com/science/article/pii/S1387181119301222
dc.subjectFramework interpenetration
dc.subjectGas separation
dc.subjectMetal-organic frameworks
dc.subjectMolecular dynamics simulations
dc.subjectMonte Carlo simulations
dc.subjectNitrogen
dc.subjectSIFSIX-2-Cu
dc.subjectSIFSIX-2-Cu-i
dc.subjectSulfur hexafluoride
dc.titleHighly tunable sulfur hexafluoride separation by interpenetration control in metal organic frameworks
dc.typeArticle
dc.contributor.departmentAdvanced Membranes and Porous Materials Research Center
dc.contributor.departmentChemical Science Program
dc.contributor.departmentFunctional Materials Design, Discovery and Development (FMD3)
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalMicroporous and Mesoporous Materials
dc.contributor.institutionInstitut Charles Gerhardt Montpellier, UMR 5253 CNRS, Université de Montpellier, Place E. Bataillon, Montpellier Cedex 05, 34095, , , France
kaust.personEddaoudi, Mohamed
kaust.grant.numberCPF 2910
dc.date.published-online2019-03-03
dc.date.published-print2019-06


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