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dc.contributor.authorTamayo Ramos, Juan Antonio 
dc.contributor.authorMartel Martín, Sonia 
dc.contributor.authorBarros García, Rocío 
dc.contributor.authorBol Arreba, Alfredo 
dc.contributor.authorAtilhan, Mert
dc.contributor.authorAparicio Martínez, Santiago 
dc.date.accessioned2021-11-17T13:56:37Z
dc.date.available2021-11-17T13:56:37Z
dc.date.issued2022-01
dc.identifier.issn0167-7322
dc.identifier.urihttp://hdl.handle.net/10259/6170
dc.description.abstractThe nature of flavonoids in polar organic solvents solutions is studied using classical molecular dynamics simulations considering quercetin as an archetypical flavonoid and acetone, dimethylformamide and dimethyl sulfoxide as representatives of solvents with different polarity. The solvation, intermolecular forces (hydrogen bonding) and interactions of the flavonoid with the solvents are analyzed. Likewise, the role of quercetin on changing the solvent properties and the possibility of acting as a solubility enhancer for fullerenes (C60) are studied by considering the properties of C60 fullerene in quercetin plus polar solvents solutions. The reported results provide information on the nature of the considered complex liquid mixtures and analyze the possibility of using flavonoids as natural, non-toxic, modifiers of traditional polar organic solvents and to improve the solubility of complex solutes such as fullerene nanoparticles.en
dc.description.sponsorshipJunta de Castilla y Leon (Spain, project NANOCOMP - BU058P20) and Ministerio de Ciencia, Innovación y Universidades (Spain, project RTI2018-101987-B-I00). We also acknowledge SCAYLE (Supercomputación Castilla y León, Spain) for providing supercomputing facilities.en
dc.language.isoenges
dc.publisherElsevieres
dc.relation.ispartofJournal of Molecular Liquids. 2022, V. 345, 117714en
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 Internacional*
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/*
dc.subjectFlavonoidsen
dc.subjectPolar solventsen
dc.subjectFullerenesen
dc.subjectSolubilityen
dc.subjectNanostructuringen
dc.subjectMolecular dynamicsen
dc.subject.otherMicrobiologíaes
dc.subject.otherMicrobiologyen
dc.subject.otherQuímica físicaes
dc.subject.otherChemistry, Physical and theoreticalen
dc.titleOn the behavior of quercetin + organic solvent solutions and their role for C60 fullerene solubilizationen
dc.typeinfo:eu-repo/semantics/articlees
dc.rights.accessRightsinfo:eu-repo/semantics/openAccesses
dc.relation.publisherversionhttps://doi.org/10.1016/j.molliq.2021.117714es
dc.identifier.doi10.1016/j.molliq.2021.117714
dc.relation.projectIDinfo:eu-repo/grantAgreement/Junta de Castilla y León//BU058P20//NANOCOMP: Development of safe by design tools and recommendations for complex nanomaterial formulationsen
dc.relation.projectIDinfo:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/RTI2018-101987-B-I00/ES/NANOCOMPOSITES POROSOS DE LIQUIDOS IONICOS PARA EL ALMACENAMIENTO DE METANOes
dc.type.hasVersioninfo:eu-repo/semantics/publishedVersiones


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