Analysis of CO<inf>2</inf> adsorption in amine-functionalized porous silicas by molecular simulations

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dc.citation.journalTitleEnergy & Fuelseng
dc.contributor.authorBuiles S.
dc.contributor.authorLópez-Aranguren, P.
dc.contributor.authorFraile, J.
dc.contributor.authorVega, L.F.
dc.contributor.authorDomingo, C.
dc.contributor.departmentUniversidad EAFIT. Departamento de Ingeniería de Procesosspa
dc.contributor.researchgroupDesarrollo y Diseño de Procesosspa
dc.date.accessioned2021-04-12T19:06:19Z
dc.date.available2021-04-12T19:06:19Z
dc.date.issued2015-06-01
dc.description.abstractWe present the results of a combined experimental-molecular simulations approach concerning the capacity for CO<inf>2</inf> adsorption of aminosilica hybrid products synthesized using supercritical fluids. Two porous supports were examined for amine functionalization, an ordered mesoporous silica (MCM-41) and a disordered silica gel (SG40). The textural properties of the studied materials were analyzed by low-temperature N<inf>2</inf> adsorption-desorption isotherms and compared to those of molecular simulations using the grand canonical Monte Carlo simulation method. The CO<inf>2</inf> adsorption capacity of these materials was evaluated by recording CO<inf>2</inf> adsorption isotherms up to 100 kPa. Molecular simulations of the CO<inf>2</inf> adsorption behavior of selected samples were performed to gain a fundamental understanding of the effect of functionalization. This study shows that in the functionalized materials, the distance between nitrogen atoms of the grafted amines is a critical factor for the occurrence of CO<inf>2</inf> chemisorption, providing some insight into key parameters for designing adsorbent materials for CO<inf>2</inf> capture and separation. The relationship between the adsorption results with N<inf>2</inf> and CO<inf>2</inf> allow us to compare the potential applications of the materials in CO<inf>2</inf> adsorption and separation processes. A correlation of the N<inf>2</inf> adsorption at a given pressure with the CO<inf>2</inf> adsorption at a different pressure allowed the prediction of which materials will perform well for these processes. The hybrid products with high amine density have desirable features required for industrial sorbents, such as an enhanced CO<inf>2</inf> adsorption capacity and selectivity. © 2015 American Chemical Society.eng
dc.identifierhttps://eafit.fundanetsuite.com/Publicaciones/ProdCientif/PublicacionFrw.aspx?id=1699
dc.identifier.doi10.1021/acs.energyfuels.5b00781
dc.identifier.issn08870624
dc.identifier.issn15205029
dc.identifier.otherWOS;000356755000039
dc.identifier.otherSCOPUS;2-s2.0-84934962399
dc.identifier.urihttp://hdl.handle.net/10784/28240
dc.language.isoeng
dc.publisherAmerican Chemical Society
dc.relationDOI;10.1021/acs.energyfuels.5b00781
dc.relationWOS;000356755000039
dc.relationSCOPUS;2-s2.0-84934962399
dc.relation.urihttps://www.scopus.com/inward/record.uri?eid=2-s2.0-84934962399&doi=10.1021%2facs.energyfuels.5b00781&partnerID=40&md5=f28a914464f67068c490dcad3ed91572
dc.rightshttps://v2.sherpa.ac.uk/id/publication/issn/0887-0624
dc.sourceEnergy & Fuels
dc.subjectAdsorption isothermseng
dc.subjectEffluent treatmenteng
dc.subjectIntelligent systemseng
dc.subjectMesoporous materialseng
dc.subjectMolecular structureeng
dc.subjectMonte Carlo methodseng
dc.subjectSilicaeng
dc.subjectSilica geleng
dc.subjectSupercritical fluidseng
dc.subjectAdsorption capacitieseng
dc.subjectAdsorption desorption isothermseng
dc.subjectAmine functionalizationeng
dc.subjectDifferent pressureseng
dc.subjectFunctionalized materialseng
dc.subjectGrand canonical Monte Carlo simulationeng
dc.subjectMolecular simulationseng
dc.subjectOrdered mesoporous silicaseng
dc.subjectAdsorptioneng
dc.titleAnalysis of CO<inf>2</inf> adsorption in amine-functionalized porous silicas by molecular simulationseng
dc.typeinfo:eu-repo/semantics/article
dc.typeinfo:eu-repo/semantics/publishedVersion
dc.typeinfo:eu-repo/semantics/articleeng
dc.typearticleeng
dc.typeinfo:eu-repo/semantics/publishedVersioneng
dc.typepublishedVersioneng
dc.type.localArtículospa

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