Please use this identifier to cite or link to this item: http://hdl.handle.net/10553/48876
DC FieldValueLanguage
dc.contributor.authorAparicio, Santiagoen_US
dc.contributor.authorAlcalde, Rafaelen_US
dc.contributor.authorTrenzado, José Luisen_US
dc.contributor.authorCaro, María N.en_US
dc.contributor.authorAtilhan, Merten_US
dc.date.accessioned2018-11-24T01:46:14Z-
dc.date.available2018-11-24T01:46:14Z-
dc.date.issued2011en_US
dc.identifier.issn1520-6106en_US
dc.identifier.urihttp://hdl.handle.net/10553/48876-
dc.description.abstractThe unusual properties of poly(ethyleneoxide) + alcohol mixtures were analyzed using a poly(ethylene oxide) monomer (1,2-dimethoxyethane) in ethanol solutions as a model. A collection of thermophysical measurements and computational studies, using density functional theory and classical molecular dynamics approaches, provide valuable information about the molecular-level structure of this mixture and on the interaction between 1,2-dimethoxyethane and ethanol molecules. Thermophysical measurements show remarkable deviations from ideality, which are related to the development of intermolecular hydrogen bonding between both molecules upon mixing and to the balance of homo- and heteroassociations. Density functional theory allows better characterization from energetic and structural viewpoints. In this work, the characteristics for the different 1,2-dimethoxyethane/ethanol hydrogen-bonding complexes are analyzed via atoms in a molecule and natural bond orbital methods. Classical molecular dynamics simulations are carried out for pure 1,2-dimethoxyethane and for mixtures in the whole composition range. Force field validation is done by comparison of predicted thermophysical properties with measured ones and through the analysis of 1,2-dimethoxyethane conformers. Structural features are inferred from the analysis of radial and distribution functions and their evolution with composition, together with the study of molecular distribution in the mixed fluids (microheterogeneities). Dynamic aspects of the mixtures' behavior are inferred from the calculated self-diffusion constants and mean square displacements. The whole study points to a highly structured fluid, whose structure is determined by the balance of the 1,2-dimethoxyethane disrupting effect on the ethanol hydrogen-bonding network and the appearance of microheterogeneities.en_US
dc.languageengen_US
dc.publisher1520-6106-
dc.relation.ispartofJournal of Physical Chemistry Ben_US
dc.sourceJournal of Physical Chemistry B [ISSN 1520-6106], v. 115, p. 8864-8874en_US
dc.subject2204 Física de fluidosen_US
dc.subject.otherMolecular-Dynamics Simulation
dc.subject.otherPoly(Ethylene Oxide)
dc.subject.otherForce-Field
dc.subject.otherIntermolecular Interactions
dc.subject.otherPolyethylene Oxide
dc.subject.other1,2-Dimethoxyethane
dc.subject.otherDensity
dc.subject.otherConformations
dc.subject.otherPhase
dc.subject.otherTemperature
dc.titleStudy of dimethoxyethane/ethanol solutionsen_US
dc.typeinfo:eu-repo/semantics/Articlees
dc.typeArticlees
dc.identifier.doi10.1021/jp2029328
dc.identifier.scopus79960356322-
dc.identifier.isi000292893200007
dc.contributor.authorscopusid7007112247-
dc.contributor.authorscopusid57204665125-
dc.contributor.authorscopusid6602495462-
dc.contributor.authorscopusid7006613605-
dc.contributor.authorscopusid12801317600-
dc.description.lastpage8874-
dc.description.firstpage8864-
dc.relation.volume115-
dc.investigacionCienciasen_US
dc.type2Artículoen_US
dc.contributor.daisngid190609
dc.contributor.daisngid511369
dc.contributor.daisngid2373764
dc.contributor.daisngid5129642
dc.contributor.daisngid15751540
dc.utils.revisionen_US
dc.contributor.wosstandardWOS:Aparicio, S
dc.contributor.wosstandardWOS:Alcalde, R
dc.contributor.wosstandardWOS:Trenzado, JL
dc.contributor.wosstandardWOS:Caro, MN
dc.contributor.wosstandardWOS:Atilhan, M
dc.date.coverdateJulio 2011
dc.identifier.ulpgces
dc.description.sjr1,78
dc.description.jcr3,696
dc.description.sjrqQ1
dc.description.jcrqQ1
dc.description.scieSCIE
item.fulltextSin texto completo-
item.grantfulltextnone-
crisitem.author.deptTermofísica de Líquidos y Calorimetría-
crisitem.author.deptFísica-
crisitem.author.orcid0000-0001-9858-1453-
crisitem.author.parentorgFísica-
crisitem.author.fullNameTrenzado Diepa, José Luis-
crisitem.author.fullNameCaro Garcia-Quismondo, María Nieves-
Appears in Collections:Artículos
Show simple item record

SCOPUSTM   
Citations

17
checked on Sep 12, 2021

WEB OF SCIENCETM
Citations

17
checked on Sep 12, 2021

Page view(s)

41
checked on Sep 11, 2021

Google ScholarTM

Check

Altmetric


Share



Export metadata



Items in accedaCRIS are protected by copyright, with all rights reserved, unless otherwise indicated.