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dc.contributor.authorGutiérrez Vega, Alberto 
dc.contributor.authorGarroni, Sebastiano 
dc.contributor.authorSouentie, Stamatiοs
dc.contributor.authorCuesta López, Santiago 
dc.contributor.authorYakoumis, Iakovos
dc.contributor.authorAparicio Martínez, Santiago 
dc.date.accessioned2020-11-04T12:55:55Z
dc.date.available2020-11-04T12:55:55Z
dc.date.issued2019-04
dc.identifier.issn1932-7447
dc.identifier.urihttp://hdl.handle.net/10259/5541
dc.description.abstractThe properties of single-walled carbon nanotubes and carbon fullerenes in molten alkali carbonates (MACs) were studied as a function of the considered nanomaterial and the ions into the molten salt using classical molecular dynamics simulations. The adsorption and confinement in carbon nanotubes is developed by efficient interaction of carbonate ions in the inner and outer walls of the nanotubes whereas alkali cations do not show a remarkable interaction with the nanomaterial. Analogous solvation mechanisms are inferred for carbon fullerenes with large disruption of the liquid structuring of MAC at high fullerene concentrations. The solvation ability of the studied lithium–sodium–potassium carbonate eutectic mixture for both types of nanomaterials is essential for considering this fluid in the development of composite materials for advanced technological applications.es
dc.description.sponsorshipEuropean Union H2020- MSCA-RISE-2016-CO2MPRISE-734873es
dc.format.mimetypeapplication/pdf
dc.language.isoenges
dc.publisherAmerican Chemical Societyes
dc.relation.ispartofThe Journal of Physical Chemistry C. 2020, V. 123, n. 15, p. 9909–9918es
dc.subjectLayerses
dc.subjectSolvationes
dc.subjectIonses
dc.subjectCarbon nanotubeses
dc.subjectCationses
dc.subject.otherQuímica físicaes
dc.subject.otherChemistry, Physical and theoreticales
dc.titleInsights into carbon nanotubes and fullerenes in molten alkali carbonateses
dc.typeinfo:eu-repo/semantics/articlees
dc.rights.accessRightsinfo:eu-repo/semantics/openAccesses
dc.relation.publisherversionhttps://doi.org/10.1021/acs.jpcc.9b00855es
dc.identifier.doi10.1021/acs.jpcc.9b00855
dc.relation.projectIDinfo:eu-repo/grantAgreement/EC/H2020/MSCA-RISE-2016-CO2MPRISE-734873es
dc.identifier.essn1932-7455
dc.journal.titleThe Journal of Physical Chemistry Ces
dc.volume.number123es
dc.issue.number15es
dc.page.initial9909es
dc.page.final9918es
dc.type.hasVersioninfo:eu-repo/semantics/submittedVersiones


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