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dc.contributor.authorAguilar Cuesta, Nuria 
dc.contributor.authorBarros García, Rocío 
dc.contributor.authorTamayo Ramos, Juan Antonio 
dc.contributor.authorMartel Martín, Sonia 
dc.contributor.authorBol Arreba, Alfredo 
dc.contributor.authorAtilhan, Mert
dc.contributor.authorAparicio Martínez, Santiago 
dc.date.accessioned2023-03-01T08:45:26Z
dc.date.available2023-03-01T08:45:26Z
dc.date.issued2022-12
dc.identifier.issn0167-7322
dc.identifier.urihttp://hdl.handle.net/10259/7474
dc.description.abstractA theoretical study using Density Functional Theory and classical Molecular Dynamics simulations for the study of carbon nanomaterials in archetypical Menthol + Thymol Type V Natural Deep Eutectic Solvent is reported. The nanoscopic structure of the representative nanofluid is analyzed considering confinement, adsorption and solvation effects, as well as consequences on diffusion properties through nano pores. Different types of nanomaterials were considered such as fullerenes, nanotubes, graphene and nanopores. The study of nanoscopic properties allowed to analyze the response of the solvent to the presence of the nanomaterials, taking into account solvent rearrangement and confinement in nanocavities and surfaces. This response shows liquid structure and mobility consequences, with a sort of nano-Venturi effect among them. The reported results provide for the first time a characterization of this type of natural solvents as a sustainable platform for the development of carbon – nanomaterials-based technologies.en
dc.description.sponsorshipThis work was funded by Junta de Castilla y León (Spain, project NANOCOMP - BU058P20), European Union H2020 Program (H2020-NMBP-TO-IND-2020-twostage-DIAGONAL-GA- 953152) 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. The statements made herein are solely the responsibility of the authors.en
dc.format.mimetypeapplication/pdf
dc.language.isoenges
dc.publisherElsevieren
dc.relation.ispartofJournal of Molecular Liquids. 2022, V. 368, 120637en
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 Internacional*
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/*
dc.subjectNatural Deep Eutectic solventsen
dc.subjectCarbon nanomaterialsen
dc.subjectGrapheneen
dc.subjectModellingen
dc.subjectAdsorptionen
dc.subjectConfinementen
dc.subject.otherQuímicaes
dc.subject.otherChemistryen
dc.subject.otherQuímica físicaes
dc.subject.otherChemistry, Physical and theoreticalen
dc.titleCarbon nanomaterials with Thymol + Menthol Type V natural deep eutectic solvent: From surface properties to nano-Venturi effect through nanoporesen
dc.typeinfo:eu-repo/semantics/articlees
dc.rights.accessRightsinfo:eu-repo/semantics/openAccesses
dc.relation.publisherversionhttps://doi.org/10.1016/j.molliq.2022.120637es
dc.identifier.doi10.1016/j.molliq.2022.120637
dc.relation.projectIDinfo:eu-repo/grantAgreement/Junta de Castilla y León//BU058P20//Development of safe by design tools and recommendations for complex nanomaterial formulations/NANOCOMP/en
dc.relation.projectIDinfo:eu-repo/grantAgreement/EC/H2020/953152/EU/Development and scaled Implementation of sAfe by design tools and Guidelines for multicOmponent aNd hArn nanomateriaLs/DIAGONAL/en
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 METANO/es
dc.journal.titleJournal of Molecular Liquidsen
dc.volume.number368es
dc.type.hasVersioninfo:eu-repo/semantics/publishedVersiones


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