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These two techniques were used to determine the loading dependence of the self\u2010diffusivity, corrected and transport diffusivities of these two gases to complement our previously reported thermodynamics study, which revealed that this material was a promising candidate for CO<jats:sub>2<\/jats:sub>\/N<jats:sub>2<\/jats:sub> separation. The calculated and measured diffusivities of both gases were shown to be of an order of magnitude sufficiently high, from 10<jats:sup>\u22129<\/jats:sup> to 10<jats:sup>\u221210<\/jats:sup>\u2005m<jats:sup>2<\/jats:sup>\u2009s<jats:sup>\u22121<\/jats:sup>, and N<jats:sub>2<\/jats:sub> diffused faster than CO<jats:sub>2<\/jats:sub> through the small channel of MIL\u201091(Ti). Consequently, the separation process does not involve any kinetic\u2010driven limitations. This study further revealed that the global diffusion mechanism involves motions of gases along the channels by a jump sequence, and the residence times for CO<jats:sub>2<\/jats:sub> in the region close to the specific PO<jats:bold>\u22c5\u22c5\u22c5<\/jats:bold>H<jats:bold>\u22c5\u22c5\u22c5<\/jats:bold>N zwitterionic sites are much higher than those for N<jats:sub>2<\/jats:sub>, which explains the faster diffusivity observed for N<jats:sub>2<\/jats:sub>.<\/jats:p>","DOI":"10.1002\/cphc.201700459","type":"journal-article","created":{"date-parts":[[2017,7,10]],"date-time":"2017-07-10T03:03:10Z","timestamp":1499655790000},"page":"2739-2746","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":12,"title":["Diffusion of Carbon Dioxide and Nitrogen in the Small\u2010Pore Titanium Bis(phosphonate) Metal\u2013Organic Framework MIL\u201091 (Ti): A Combination of Quasielastic Neutron Scattering Measurements and Molecular Dynamics Simulations"],"prefix":"10.1002","volume":"18","author":[{"given":"Renjith Sasimohanan","family":"Pillai","sequence":"first","affiliation":[{"name":"Institut Charles Gerhardt Montpellier, UMR-5253 Universit\u00e9 de Montpellier, CNRS, ENSCM  Place E. 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Einstein 69626 Villeurbanne France"}]},{"given":"Michael Marek","family":"Koza","sequence":"additional","affiliation":[{"name":"Institut Laue Langevin, BP 156  38042 Grenoble France"}]},{"given":"Farid","family":"Nouar","sequence":"additional","affiliation":[{"name":"Paris Res Univ Ecole Super Phys &amp; Chim Ind Paris, Ecole Normale Super, Inst Mat Poreux Paris, FRE CNRS 2000  Paris France"}]},{"given":"Christian","family":"Serre","sequence":"additional","affiliation":[{"name":"Paris Res Univ Ecole Super Phys &amp; Chim Ind Paris, Ecole Normale Super, Inst Mat Poreux Paris, FRE CNRS 2000  Paris France"}]},{"given":"Guillaume","family":"Maurin","sequence":"additional","affiliation":[{"name":"Institut Charles Gerhardt Montpellier, UMR-5253 Universit\u00e9 de Montpellier, CNRS, ENSCM  Place E. 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