Please use this identifier to cite or link to this item: https://doi.org/10.15480/882.3412
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dc.contributor.authorAbdallah, Maha M.-
dc.contributor.authorMüller, Simon-
dc.contributor.authorGonzález de Castilla, Andrés-
dc.contributor.authorGurikov, Pavel-
dc.contributor.authorMatias, Ana A.-
dc.contributor.authorRosário Bronze, Maria do-
dc.contributor.authorFernández, Naiara-
dc.date.accessioned2021-04-06T11:33:07Z-
dc.date.available2021-04-06T11:33:07Z-
dc.date.issued2021-03-23-
dc.identifierdoi: 10.3390/molecules26061801-
dc.identifier.citationMolecules 26 (6): 1801 (2021)de_DE
dc.identifier.issn1420-3049de_DE
dc.identifier.urihttp://hdl.handle.net/11420/9199-
dc.description.abstractThe characterization of terpene-based eutectic solvent systems is performed to describe their solid–liquid phase transitions. Physical properties are measured experimentally and compared to computed correlations for deep eutectic solvents (DES) and the percentage relative error <i>e</i><sub>r</sub> for the density, surface tension, and refractive index is obtained. The thermodynamic parameters, including the degradation, glass transition and crystallization temperatures, are measured using DSC and TGA. Based on these data, the solid–liquid equilibrium phase diagrams are calculated for the ideal case and predictions are made using the semi-predictive UNIFAC and the predictive COSMO RS models, the latter with two different parametrization levels. For each system, the ideal, experimental, and predicted eutectic points are obtained. The deviation from ideality is observed experimentally and using the thermodynamic models for Thymol:Borneol and Thymol:Camphor. In contrast, a negative deviation is observed only experimentally for Menthol:Borneol and Menthol:Camphor. Moreover, the chemical interactions are analyzed using FTIR and <sup>1</sup>H-NMR to study the intermolecular hydrogen bonding in the systems.-
dc.description.abstractThe characterization of terpene-based eutectic solvent systems is performed to describe their solid–liquid phase transitions. Physical properties are measured experimentally and compared to computed correlations for deep eutectic solvents (DES) and the percentage relative error er for the density, surface tension, and refractive index is obtained. The thermodynamic parameters, including the degradation, glass transition and crystallization temperatures, are measured using DSC and TGA. Based on these data, the solid–liquid equilibrium phase diagrams are calculated for the ideal case and predictions are made using the semi-predictive UNIFAC and the predictive COSMO RS models, the latter with two different parametrization levels. For each system, the ideal, experimental, and predicted eutectic points are obtained. The deviation from ideality is observed experimentally and using the thermodynamic models for Thymol:Borneol and Thymol:Camphor. In contrast, a negative deviation is observed only experimentally for Menthol:Borneol and Menthol:Camphor. Moreover, the chemical interactions are analyzed using FTIR and1H-NMR to study the intermolecular hydrogen bonding in the systems.en
dc.description.sponsorshipFundação para a Ciência e Tecnologia/Ministério da Ciência, Tecnologia e Ensino Superiorde_DE
dc.language.isoende_DE
dc.publisherMultidisciplinary Digital Publishing Institutede_DE
dc.relation.ispartofMoleculesde_DE
dc.rightsCC BY 4.0de_DE
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/de_DE
dc.subjectdeep eutectic solventsde_DE
dc.subjectterpenesde_DE
dc.subjectphysical characterizationde_DE
dc.subjectsimulationde_DE
dc.subjectequilibrium phase diagramde_DE
dc.subjectchemical interactionsde_DE
dc.subject.ddc540: Chemiede_DE
dc.titlePhysicochemical characterization and simulation of the solid-liquid equilibrium phase diagram of terpene-based eutectic solvent systemsde_DE
dc.typeArticlede_DE
dc.date.updated2021-03-26T14:05:49Z-
dc.identifier.doi10.15480/882.3412-
dc.type.diniarticle-
dcterms.DCMITypeText-
tuhh.identifier.urnurn:nbn:de:gbv:830-882.0130592-
tuhh.oai.showtruede_DE
tuhh.abstract.englishThe characterization of terpene-based eutectic solvent systems is performed to describe their solid–liquid phase transitions. Physical properties are measured experimentally and compared to computed correlations for deep eutectic solvents (DES) and the percentage relative error er for the density, surface tension, and refractive index is obtained. The thermodynamic parameters, including the degradation, glass transition and crystallization temperatures, are measured using DSC and TGA. Based on these data, the solid–liquid equilibrium phase diagrams are calculated for the ideal case and predictions are made using the semi-predictive UNIFAC and the predictive COSMO RS models, the latter with two different parametrization levels. For each system, the ideal, experimental, and predicted eutectic points are obtained. The deviation from ideality is observed experimentally and using the thermodynamic models for Thymol:Borneol and Thymol:Camphor. In contrast, a negative deviation is observed only experimentally for Menthol:Borneol and Menthol:Camphor. Moreover, the chemical interactions are analyzed using FTIR and1H-NMR to study the intermolecular hydrogen bonding in the systems.de_DE
tuhh.publisher.doi10.3390/molecules26061801-
tuhh.publication.instituteThermische Verfahrenstechnik V-8de_DE
tuhh.publication.instituteEntwicklung und Modellierung neuartiger nanoporöser Materialien V-EXK2de_DE
tuhh.identifier.doi10.15480/882.3412-
tuhh.type.opus(wissenschaftlicher) Artikel-
openaire.funder.nameECde_DE
openaire.funder.programmeH2020de_DE
openaire.funder.projectid765608de_DE
dc.type.driverarticle-
dc.type.casraiJournal Article-
tuhh.container.issue6de_DE
tuhh.container.volume26de_DE
dc.relation.projectFCT-DAAD project 57453205de_DE
dc.relation.projectNOVA4Health-UIDB/04462/2020de_DE
dc.relation.projectUIDP/04462/2020de_DE
dc.rights.nationallicensefalsede_DE
tuhh.container.articlenumber1801de_DE
local.status.inpressfalsede_DE
local.type.versionpublishedVersionde_DE
local.funding.infoThe authors acknowledge financial support received from the European Union’s H2020-MSCA program, IT-DED3 project grant agreement: 765608 and by the transnational cooperation FCT-DAAD project 57453205. iNOVA4Health-UIDB/04462/2020 and UIDP/04462/2020, a program financially supported by Fundação para a Ciência e Tecnologia/Ministério da Ciência, Tecnologia e Ensino Superior, through national funds is acknowledged. Funding from INTERFACE Program, through the Innovation, Technology and Circular Economy Fund (FITEC), is gratefully acknowledged.de_DE
item.fulltextWith Fulltext-
item.mappedtypeArticle-
item.cerifentitytypePublications-
item.openairetypeArticle-
item.creatorGNDAbdallah, Maha M.-
item.creatorGNDMüller, Simon-
item.creatorGNDGonzález de Castilla, Andrés-
item.creatorGNDGurikov, Pavel-
item.creatorGNDMatias, Ana A.-
item.creatorGNDRosário Bronze, Maria do-
item.creatorGNDFernández, Naiara-
item.languageiso639-1en-
item.openairecristypehttp://purl.org/coar/resource_type/c_6501-
item.grantfulltextopen-
item.creatorOrcidAbdallah, Maha M.-
item.creatorOrcidMüller, Simon-
item.creatorOrcidGonzález de Castilla, Andrés-
item.creatorOrcidGurikov, Pavel-
item.creatorOrcidMatias, Ana A.-
item.creatorOrcidRosário Bronze, Maria do-
item.creatorOrcidFernández, Naiara-
crisitem.author.deptThermische Verfahrenstechnik V-8-
crisitem.author.deptThermische Verfahrenstechnik V-8-
crisitem.author.deptEntwicklung und Modellierung neuartiger nanoporöser Materialien V-EXK2-
crisitem.author.orcid0000-0003-2149-1649-
crisitem.author.orcid0000-0003-1684-6994-
crisitem.author.orcid0000-0003-0536-7402-
crisitem.author.orcid0000-0003-0598-243X-
crisitem.author.orcid0000-0002-4888-9414-
crisitem.author.orcid0000-0001-5016-4634-
crisitem.author.orcid0000-0002-3902-2966-
crisitem.author.parentorgStudiendekanat Verfahrenstechnik-
crisitem.author.parentorgStudiendekanat Verfahrenstechnik-
crisitem.author.parentorgStudiendekanat Verfahrenstechnik-
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