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dc.contributor.authorGutiérrez Vega, Alberto 
dc.contributor.authorGarroni, Sebastiano 
dc.contributor.authorSouentie, Stamatios
dc.contributor.authorCuesta López, Santiago 
dc.contributor.authorYakoumis, Iakovos
dc.contributor.authorAparicio Martínez, Santiago 
dc.date.accessioned2020-11-04T13:02:58Z
dc.date.available2020-11-04T13:02:58Z
dc.date.issued2018-10
dc.identifier.issn0743-7463
dc.identifier.urihttp://hdl.handle.net/10259/5542
dc.description.abstractThe properties and structure of relevant interfaces involving molten alkali carbonates are studied using molecular dynamics simulation. Lithium carbonate and the Li/Na/K carbonate eutectic mixture are considered. Gas phases composed of pure CO2 or a model flue gas mixture are analyzed. Similarly, the adsorption of these gas phases on graphene are studied, showing competitive CO2 and N2 adsorption that develops liquid-like layers and damped oscillation behavior for density. The interaction of the studied carbonates with graphene is also characterized by development of adsorption layers through strong graphene–carbonate interactions and the development of hexagonal lattice arrangements, especially for lithium carbonate. The development of molten salts–vacuum interfaces is also considered, analyzing the ionic rearrangement in the interfacial region. The behavior of the selected gas phases on top of molten alkyl carbonate is also studied, showing the preferential adsorption of CO2 molecules when flue gases are considered.es
dc.description.sponsorshipEuropean Union’s H2020- MSCA-RISE-2016-CO2MPRISE-734873es
dc.format.mimetypeapplication/pdf
dc.language.isoenges
dc.publisherAmerican Chemical Societyes
dc.relation.ispartofLangmuir. 2020, V. 34, n. 23, p. 13065–13076es
dc.subjectInterfaceses
dc.subjectLayerses
dc.subjectMoleculeses
dc.subjectTwo dimensional materialses
dc.subjectMixtureses
dc.subject.otherQuímica físicaes
dc.subject.otherChemistry, Physical and theoreticales
dc.titleTheoretical study on molten alkali carbonate interfaceses
dc.typeinfo:eu-repo/semantics/articlees
dc.rights.accessRightsinfo:eu-repo/semantics/openAccesses
dc.relation.publisherversionhttps://doi.org/10.1021/acs.langmuir.8b02907es
dc.identifier.doi10.1021/acs.langmuir.8b02907
dc.relation.projectIDinfo:eu-repo/grantAgreement/EC/H2020/MSCA-RISE-2016-CO2MPRISE-734873es
dc.identifier.essn1520-5827
dc.journal.titleLangmuires
dc.volume.number34es
dc.issue.number43es
dc.page.initial13065es
dc.page.final13076es
dc.type.hasVersioninfo:eu-repo/semantics/submittedVersiones


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