Please use this identifier to cite or link to this item: http://hdl.handle.net/10553/106898
DC FieldValueLanguage
dc.contributor.authorTrenzado, José L.en_US
dc.contributor.authorRodríguez Delgado, Ylenia Fátimaen_US
dc.contributor.authorGutiérrez, Albertoen_US
dc.contributor.authorCincotti, Albertoen_US
dc.contributor.authorAparicio, Santiagoen_US
dc.date.accessioned2021-04-19T08:37:15Z-
dc.date.available2021-04-19T08:37:15Z-
dc.date.issued2021en_US
dc.identifier.issn0167-7322en_US
dc.identifier.otherScopus-
dc.identifier.otherWoS-
dc.identifier.urihttp://hdl.handle.net/10553/106898-
dc.description.abstractThe properties of [EMIM][BF4] + [EMIM][TFSI] double salt ionic liquid (DSIL) were studied as a function of mixtures composition and temperature. Experimental physicochemical properties combined with molecular simulation (quantum chemistry and classical molecular dynamics) were considered, thus providing a micro and macroscopic characterization of fluids’ structuring, intermolecular forces and molecular aggregation. The results were analysed in thermodynamics terms considering deviations of ideality and mixing properties as well as from the solvation and interaction between the involved ionic liquids by the developed complex hydrogen bonding networks. Likewise, liquid [EMIM][BF4] + [EMIM][TFSI] interfaces (x[EMIM][BF4] = x[EMIM][TFSI] = 0.5) were also studied using molecular dynamics methods to examine the diffusion of [BF4]- and [TFSI]- anions in the [EMIM][BF4] + [EMIM][TFSI] liquid interface, and the mechanism of interface crossing. The results allow a multiscale characterization of the considered ionic liquid mixtures thus providing another way of designing IL-type solvents for specific applications, by choosing not only the ion identity but also the ion ratio.en_US
dc.languageengen_US
dc.relationRTI2018-101987-B-I00 (Ministerio de Ciencia, Innovación y Universidades)en_US
dc.relationBU094G18 (Junta de Castilla y León )en_US
dc.relation.ispartofJournal of Molecular Liquidsen_US
dc.sourceJournal of Molecular Liquids [ISSN 0167-7322], v. 334, 116049 (Julio 2021)en_US
dc.subject220408 Líquidosen_US
dc.subject.otherIntermolecular Forcesen_US
dc.subject.otherIonic Liquidsen_US
dc.subject.otherMixturesen_US
dc.subject.otherMolecular Simulationen_US
dc.subject.otherThermodynamicsen_US
dc.titleExperimental and molecular modeling study on the binary mixtures of [EMIM][BF4] and [EMIM][TFSI] ionic liquidsen_US
dc.typeinfo:eu-repo/semantics/Articleen_US
dc.typeArticleen_US
dc.identifier.doi10.1016/j.molliq.2021.116049en_US
dc.identifier.scopus85103971052-
dc.identifier.isi000661396500043-
dc.contributor.authorscopusid6602495462-
dc.contributor.authorscopusid57222749826-
dc.contributor.authorscopusid57213042783-
dc.contributor.authorscopusid6603812444-
dc.contributor.authorscopusid7007112247-
dc.identifier.eissn1873-3166-
dc.relation.volume334en_US
dc.investigacionCienciasen_US
dc.type2Artículoen_US
dc.contributor.daisngid44409936-
dc.contributor.daisngid44516900-
dc.contributor.daisngid7390724-
dc.contributor.daisngid42900760-
dc.contributor.daisngid35766724-
dc.description.numberofpages15en_US
dc.utils.revisionen_US
dc.contributor.wosstandardWOS:Trenzado, JL-
dc.contributor.wosstandardWOS:Rodriguez, Y-
dc.contributor.wosstandardWOS:Gutierrez, A-
dc.contributor.wosstandardWOS:Cincotti, A-
dc.contributor.wosstandardWOS:Aparicio, S-
dc.date.coverdateJulio 2021en_US
dc.identifier.ulpgcen_US
dc.contributor.buulpgcBU-BASen_US
dc.description.sjr0,914
dc.description.jcr6,633
dc.description.sjrqQ1
dc.description.jcrqQ1
dc.description.scieSCIE
dc.description.miaricds11,0
item.fulltextSin texto completo-
item.grantfulltextnone-
crisitem.author.deptGIR Termofísica de Líquidos y Calorimetría-
crisitem.author.deptDepartamento de Física-
crisitem.author.deptGIR Termofísica de Líquidos y Calorimetría-
crisitem.author.orcid0000-0001-9858-1453-
crisitem.author.parentorgDepartamento de Física-
crisitem.author.parentorgDepartamento de Física-
crisitem.author.fullNameTrenzado Diepa, José Luis-
crisitem.author.fullNameRodríguez Delgado, Ylenia Fátima-
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