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dc.contributor.authorGhazipour, H.
dc.contributor.authorGutiérrez Vega, Alberto 
dc.contributor.authorMohammad-Aghaie, D.
dc.contributor.authorAlavianmher, M. M.
dc.contributor.authorHosseini, S. M.
dc.contributor.authorAparicio Martínez, Santiago 
dc.date.accessioned2021-11-23T08:36:11Z
dc.date.available2021-11-23T08:36:11Z
dc.date.issued2021-06
dc.identifier.issn0167-7322
dc.identifier.urihttp://hdl.handle.net/10259/6208
dc.description.abstractThermophysical properties of mixtures of fatty acid esters with alkanols were measured in the whole composition range as a function of temperature for understanding features of biodiesel blends. Excess and mixing properties calculated from experimental measurements allowed to quantify and analyze the intermolecular forces in the considered systems. Likewise, molecular modelling studies using quantum chemistry and classical molecular dynamics simulations led to a detailed characterization of these systems at the nanoscopic level. The nature of hydrogen bonding in these liquid mixtures was particularly analyzed from macroscopic properties and theoretical modelling results. The reported experimental and computational study allowed to infer the relationships between the intermolecular forces and additional microscopic features and the mixtures macroscopic properties, which are relevant for the development and characterization of biodiesels. The non-ideality behavior of the studied systems shows relevant changes in hydrogen bonding structuring upon mixing, with the fatty acid esters largely disrupting the alcohols self-association, although ester – alcohol hydrogen bonding is developed, this type of interactions is remarkably weaker than those for alcohols. Therefore, the studied biodiesel blends macroscopic properties may be tuned and controlled through the amount of alcohols in the mixtures and rooted on its effect on hydrogen bonding.en
dc.description.sponsorshipShiraz University of Technology (Iran), Junta de Castilla y León (Spain, project BU094G18) and Ministerio de Ciencia, Innovación y Universidades (Spain, project RTI2018-101987-B-I00) for supporting this project. 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. V. 332, 115864en
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 Internacional*
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/*
dc.subjectBiodieselen
dc.subjectFatty acid estersen
dc.subjectAlkanolen
dc.subjectThermophysicsen
dc.subjectHydrogen bondingen
dc.subjectMolecular modellingen
dc.subject.otherQuímica físicaes
dc.subject.otherChemistry, Physical and theoreticalen
dc.titleInsights on biodiesel blends with alkanol solventsen
dc.typeinfo:eu-repo/semantics/articlees
dc.rights.accessRightsinfo:eu-repo/semantics/openAccesses
dc.relation.publisherversionhttps://doi.org/10.1016/j.molliq.2021.115864es
dc.identifier.doi10.1016/j.molliq.2021.115864
dc.type.hasVersioninfo:eu-repo/semantics/publishedVersiones


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