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Estimating the melting temperatures of type V deep eutectic solvents

2023Journal article Restricted access
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dc.contributor.authorTeixeira, Gabriel
dc.contributor.authorAbranches, Dinis O.
dc.contributor.authorFerreira, Olga
dc.contributor.authorCoutinho, João A.P.
dc.date.accessioned2023-12-19T10:03:23Z
dc.date.available2023-12-19T10:03:23Z
dc.date.issued2023
dc.description.abstractThe recently proposed category of type V deep eutectic solvents (DESs), composed only of non-ionic species, has attracted great interest in the literature. However, despite their importance in solvent design, measuring the solid−liquid equilibrium (SLE) diagrams of all possible type V DES precursor combinations is unfeasible. Therefore, a reliable computational tool must be found to estimate SLE phase diagrams and, thus, the melting points of type V DESs. In this work, a total of 134 different binary eutectic systems (1744 datapoints) were gathered from the literature, and the calculation capabilities and accuracy of three different models COSMO-RS, UNIFAC of Dortmund, and Group and Group-Interaction Contribution method (GGIC) were evaluated. UNIFAC and COSMO-RS were, by far, the best performing models, with average absolute deviations (AADs) of, respectively, 6.9 K for 94 systems and 7.4 K for 133 systems. Due to a lack of group interaction parameters, UNIFAC could only describe 94 systems, a severe disadvantage over COSMO-RS. Moreover, despite being able to describe all 134 systems, the GGIC model resulted in an AAD of 37 K. Finally, the effect of using the different parametrizations or multiple conformers in COSMO-RS predictions was also evaluated, and the validity of neglecting heat capacity terms when performing SLE calculations was verified.pt_PT
dc.description.sponsorshipThis work was developed within the scope of the project CICECO-Aveiro Institute of Materials, UIDB/50011/2020, UIDP/50011/2020, and LA/P/0006/2020, and CIMOMountain Research Center, UIDB/00690/2020 and LA/P/ 0007/2020, financed by national funds through the Portuguese Foundation for Science and Technology/MCTES. G.T. thanks FCT for his Ph.D. grant (UI/BD/151114/2021).pt_PT
dc.description.versioninfo:eu-repo/semantics/publishedVersionpt_PT
dc.identifier.citationTeixeira, Gabriel; Abranches, Dinis O.; Ferreira, Olga; Coutinho, João A.P. (2023). Estimating the melting temperatures of type V deep eutectic solvents. Industrial & Engineering Chemistry Research. ISSN 0888-5885. 62:36, p. 1-10pt_PT
dc.identifier.doi10.1021/acs.iecr.3c01063pt_PT
dc.identifier.eissn1520-5045
dc.identifier.issn0888-5885
dc.identifier.urihttp://hdl.handle.net/10198/28972
dc.language.isoengpt_PT
dc.peerreviewedyespt_PT
dc.publisherAmerican Chemical Societypt_PT
dc.relationCICECO-Aveiro Institute of Materials
dc.relationCICECO-Aveiro Institute of Materials
dc.relationCICECO – Aveiro Institute of Materials
dc.relationMountain Research Center
dc.relationAssociate Laboratory for Sustainability and Tecnology in Mountain Regions
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/pt_PT
dc.subjectEutecticspt_PT
dc.subjectSolventspt_PT
dc.subjectSpecific heatpt_PT
dc.titleEstimating the melting temperatures of type V deep eutectic solventspt_PT
dc.typejournal article
dspace.entity.typePublication
oaire.awardTitleCICECO-Aveiro Institute of Materials
oaire.awardTitleCICECO-Aveiro Institute of Materials
oaire.awardTitleCICECO – Aveiro Institute of Materials
oaire.awardTitleMountain Research Center
oaire.awardTitleAssociate Laboratory for Sustainability and Tecnology in Mountain Regions
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UIDB%2F50011%2F2020/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UIDP%2F50011%2F2020/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/LA%2FP%2F0006%2F2020/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UIDB%2F00690%2F2020/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/LA%2FP%2F0007%2F2020/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/OE/SFRH%2FBD%2F151114%2F2021/PT
oaire.citation.endPage10pt_PT
oaire.citation.issue36pt_PT
oaire.citation.startPage1pt_PT
oaire.citation.titleIndustrial & Engineering Chemistry Researchpt_PT
oaire.citation.volume62pt_PT
oaire.fundingStream6817 - DCRRNI ID
oaire.fundingStream6817 - DCRRNI ID
oaire.fundingStream6817 - DCRRNI ID
oaire.fundingStream6817 - DCRRNI ID
oaire.fundingStream6817 - DCRRNI ID
oaire.fundingStreamOE
person.familyNameFerreira
person.givenNameOlga
person.identifier.ciencia-id9F1D-C75A-4A54
person.identifier.orcid0000-0001-8414-3479
person.identifier.ridM-4567-2013
person.identifier.scopus-author-id57203083219
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.identifierhttp://doi.org/10.13039/501100001871
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project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.nameFundação para a Ciência e a Tecnologia
project.funder.nameFundação para a Ciência e a Tecnologia
project.funder.nameFundação para a Ciência e a Tecnologia
project.funder.nameFundação para a Ciência e a Tecnologia
project.funder.nameFundação para a Ciência e a Tecnologia
project.funder.nameFundação para a Ciência e a Tecnologia
rcaap.rightsrestrictedAccesspt_PT
rcaap.typearticlept_PT
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