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Adsorption and dynamics of linear and mono-branched hexane isomers in MIL-140 metal-organic frameworks

2023Journal article Open access
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dc.contributor.authorZhao, Hengli
dc.contributor.authorSilva, José A.C.
dc.contributor.authorHenrique, Adriano
dc.contributor.authorNouar, Farid
dc.contributor.authorSerre, Christian
dc.contributor.authorMaurin, Guillaume
dc.contributor.authorGhoufi, Aziz
dc.date.accessioned2019-12-06T10:23:38Z
dc.date.available2019-12-06T10:23:38Z
dc.date.issued2023
dc.description.abstractRecent breakthrough experiments revealed the iso-reticular Zr-MOFs, MIL-140B and MIL-140C, as promising sorbents for the separation of C6 isomers. Interestingly while the ultra-small pore MIL-140B exhibited hexane isomer sorption hierarchy according to the normal boiling point order (n-C6 > 3MP (3-methyl pentane)), an uncommon shift in the elution order was observed in the larger pore MIL-140C. It was only speculated that the flexibility of the MOFs might be the origin of this intriguing behavior. Herein, flexible force field hybrid osmotic Monte Carlo combined with molecular dynamics simulations were carried out to unravel the microscopic mechanism of the adsorption and dynamics of both C6 isomers in MIL140B and MIL140C. Thermodynamically preferred adsorption of n-C6 over 3MP was predicted for MIL-140B and to a slightly less extent for MIL-140C. Interestingly while the mobility of n-C6 was found to remain higher than that of 3MP in the whole range of loading for MIL-140B, 3MP becomes more mobile than n-C6 at saturation in MIL-140C. This suggests that this kinetics order is most probably the origin of the inversion of the elution order observed experimentally for MIL-140C. The translational and rotational dynamics of the two guests in MIL-140B and MIL-140C was further understood in-depth.pt_PT
dc.description.versioninfo:eu-repo/semantics/publishedVersionpt_PT
dc.identifier.citationZhao, Hengli; Silva, José A.C.; Henrique, Adriano; Nouar, Farid; Serre, Christian; Maurin, Guillaume; Ghoufi, Aziz (2023). Adsorption and dynamics of linear and mono-branched hexane isomers in MIL-140 metal-organic frameworks. Physical Chemistry Chemical Physics. eISSN 1463-9084. 25:17, p. 12057-12064pt_PT
dc.identifier.doi10.1039/d2cp05371c
dc.identifier.eissn1463-9084
dc.identifier.issn1463-9076
dc.identifier.urihttp://hdl.handle.net/10198/19892
dc.language.isoengpt_PT
dc.peerreviewedyespt_PT
dc.publisherThe Royal Society of Chemistrypt_PT
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/pt_PT
dc.subjectForce-fieldpt_PT
dc.subjectSeparationpt_PT
dc.subjectSimulationspt_PT
dc.subjectDiffusionpt_PT
dc.subjectMixtures
dc.titleAdsorption and dynamics of linear and mono-branched hexane isomers in MIL-140 metal-organic frameworkspt_PT
dc.typejournal article
dspace.entity.typePublication
oaire.citation.titlePhysical Chemistry Chemical Physicspt_PT
person.familyNameSilva
person.familyNameHenrique
person.givenNameJosé A.C.
person.givenNameAdriano
person.identifier.ciencia-idC11B-F5CF-7C78
person.identifier.ciencia-idDB18-4E7D-6696
person.identifier.orcid0000-0003-1778-3833
person.identifier.orcid0000-0002-5227-9790
person.identifier.scopus-author-id7403023684
rcaap.rightsopenAccesspt_PT
rcaap.typearticlept_PT
relation.isAuthorOfPublication16366ede-a7d6-45ff-a8c9-eff9bdde35c7
relation.isAuthorOfPublication8f18b8ea-087b-4626-b5f1-9b66b1aa993f
relation.isAuthorOfPublication.latestForDiscovery8f18b8ea-087b-4626-b5f1-9b66b1aa993f

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