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dc.creatorLuna Triguero, A.es
dc.creatorSławek, A.es
dc.creatorSánchez de Armas, María Rocíoes
dc.creatorGutiérrez Sevillano, J. J.es
dc.creatorAnia, C. O.es
dc.creatorParra, J. B.es
dc.creatorVicent Luna, J. M.es
dc.creatorCalero, S.es
dc.date.accessioned2022-05-31T15:34:56Z
dc.date.available2022-05-31T15:34:56Z
dc.date.issued2020
dc.identifier.citationLuna Triguero, A., Sławek, A., Sánchez de Armas, M.R., Gutiérrez Sevillano, J.J., Ania, C.O., Parra, J.B.,...,Calero, S. (2020). Π-Complexation for olefin/paraffin separation using aluminosilicates. Chemical Engineering Journal, 380, 122482.
dc.identifier.issn1385-8947es
dc.identifier.urihttps://hdl.handle.net/11441/133898
dc.description.abstractThe purification of the α-olefins though challenging, is mandatory step for their use in the chemical industry. Since adsorptive separation using zeolites is one of the most promising alternatives for olefin/paraffin separation in terms of energy efficiency, we use a combination of experiments and molecular simulations to study the effect that the topology and chemical composition of the zeolite exert on the purification of olefins. To this aim we developed an effective potential for the cations with the double bond of the olefins. The potential parameters were validated with our experimental adsorption isotherms and isobars of propylene and 1-hexene. We performed an extensive study of propane/propylene separation in more than 200 all silica zeolites and several aluminosilicates. We also performed DFT and classical optimization of the structures, obtaining the minimum energy of a given chemical composition and topology, which is key factor for the adsorption mechanisms. DFT calculations also allowed the analysis of binding energies and binding geometries of propane and propylene in NaY and LTA5A. We discussed the effect exerted by the cations on the separation performance of the zeolites. Our study shows that aluminosilicates with calcium cations are the best candidates to separate olefins from paraffins, due to the stronger interaction of the double bond of olefins with these divalent cations.es
dc.description.sponsorshipMinisterio de Economía y Competitividad CTQ2016-80206-Pes
dc.description.sponsorshipNational Science Center, Poland 2018/28/T/ST5/00274es
dc.formatapplication/pdfes
dc.format.extent19 p.es
dc.language.isoenges
dc.publisherElsevieres
dc.relation.ispartofChemical Engineering Journal, 380, 122482.
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 Internacional*
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/*
dc.subjectAdsorptiones
dc.subjectCalcium cationses
dc.subjectHydrocarbonses
dc.subjectPurificationes
dc.subjectZeoliteses
dc.subjectπ-Bondinges
dc.titleΠ-Complexation for olefin/paraffin separation using aluminosilicateses
dc.typeinfo:eu-repo/semantics/articlees
dcterms.identifierhttps://ror.org/03yxnpp24
dc.type.versioninfo:eu-repo/semantics/submittedVersiones
dc.rights.accessRightsinfo:eu-repo/semantics/openAccesses
dc.contributor.affiliationUniversidad de Sevilla. Departamento de Química Físicaes
dc.relation.projectIDCTQ2016-80206-Pes
dc.relation.projectID2018/28/T/ST5/00274es
dc.relation.publisherversionhttps://doi.org/10.1016/j.cej.2019.122482es
dc.identifier.doi10.1016/j.cej.2019.122482es
dc.journaltitleChemical Engineering Journales
dc.publication.volumen380es
dc.publication.initialPage122482es
dc.contributor.funderMinisterio de Economía y Competitividad (MINECO). Españaes
dc.contributor.funderNational Science Center. Polandes

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