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Please use this identifier to cite or link to this item: http://hdl.handle.net/10553/52498
DC FieldValueLanguage
dc.contributor.authorAlcalde, Rafaelen_US
dc.contributor.authorAtilhan, Merten_US
dc.contributor.authorTrenzado, José Luisen_US
dc.contributor.authorAparicio, Santiagoen_US
dc.date.accessioned2018-11-27T14:27:02Z-
dc.date.available2018-11-27T14:27:02Z-
dc.date.issued2016en_US
dc.identifier.issn1520-6106en_US
dc.identifier.urihttp://hdl.handle.net/10553/52498-
dc.description.abstractMacroscopic properties and structuring at the molecular level of dialkylcarbonate + 1-alkanol mixed fluids have been studied as a function of alkyl chain lengths in 1-alkanol and dialkylcarbonate, mixture composition, and temperature. A combined experimental and computational approach was considered for studying the relationships between the nanoscopic structure of the mixed fluids; nature, extension, and organization of hydrogen bonding; and physicochemical properties. Thermodynamics characterization, using excess and mixing properties, are related with the strength and characteristics of intermolecular forces. Classic molecular dynamics simulations and quantum chemistry calculations provide a detailed picture of the mixed fluids' structuring and dynamic behavior.en_US
dc.languageengen_US
dc.relation.ispartofJournal of Physical Chemistry Ben_US
dc.sourceJournal of Physical Chemistry B[ISSN 1520-6106],v. 120, p. 5015-5028en_US
dc.subject2204 Física de fluidosen_US
dc.subject.otherMolecular-Dynamics Simulations
dc.subject.otherDimethyl Carbonate
dc.subject.otherThermodynamic Properties
dc.subject.otherBinary-Mixtures
dc.subject.otherIntermolecular Interactions
dc.subject.otherOrganic Carbonates
dc.subject.otherLiquid Alcohols
dc.subject.otherMixed Fluids
dc.subject.otherDensity
dc.subject.otherChemistry
dc.titlePhysicochemical insights on alkylcarbonate-alkanol solutionsen_US
dc.typeinfo:eu-repo/semantics/Articlees
dc.typeArticlees
dc.identifier.doi10.1021/acs.jpcb.6b02961
dc.identifier.scopus84974652924
dc.identifier.isi000377841200016
dc.contributor.authorscopusid57204665125
dc.contributor.authorscopusid12801317600
dc.contributor.authorscopusid6602495462
dc.contributor.authorscopusid7007112247
dc.description.lastpage5028-
dc.identifier.issue22-
dc.description.firstpage5015-
dc.relation.volume120-
dc.investigacionCienciasen_US
dc.type2Artículoen_US
dc.contributor.daisngid511369
dc.contributor.daisngid15751540
dc.contributor.daisngid2373764
dc.contributor.daisngid190609
dc.contributor.wosstandardWOS:Alcalde, R
dc.contributor.wosstandardWOS:Atilhan, M
dc.contributor.wosstandardWOS:Trenzado, JL
dc.contributor.wosstandardWOS:Aparicio, S
dc.date.coverdateJunio 2016
dc.identifier.ulpgcSíes
dc.description.sjr1,348
dc.description.jcr3,177
dc.description.sjrqQ1
dc.description.jcrqQ2
dc.description.scieSCIE
item.grantfulltextnone-
item.fulltextSin texto completo-
crisitem.author.deptGIR Termofísica de Líquidos y Calorimetría-
crisitem.author.deptDepartamento de Física-
crisitem.author.orcid0000-0001-9858-1453-
crisitem.author.parentorgDepartamento de Física-
crisitem.author.fullNameTrenzado Diepa, José Luis-
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