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Evaluating the Importance of Long-Range Interactions in the Thermodynamic Description of the Choline Chloride/Water System

2026Artigo científico Acesso aberto
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datacite.subject.fosEngenharia e Tecnologia::Engenharia Química
datacite.subject.sdg09:Indústria, Inovação e Infraestruturas
datacite.subject.sdg12:Produção e Consumo Sustentáveis
dc.contributor.authorAlhadid, Ahmad
dc.contributor.authorMinceva, Mirjana
dc.contributor.authorCoutinho, João A. P.
dc.contributor.authorPinho, Simão
dc.date.accessioned2026-03-17T16:15:40Z
dc.date.available2026-03-17T16:15:40Z
dc.date.issued2026
dc.description.abstractThe ability to model salt-containing deep eutectic solvents (DES) is essential for their rational design and application. Most existing thermodynamic models treat salts as neutral species, neglecting ionic interactions. This work investigates the explicit inclusion of ionic effects in modeling the liquid-phase nonideality of the binary choline chloride (ChCl)/water system. Experimental vapor-liquid equilibrium, solid-liquid equilibrium, water activity, and ChCl activity coefficients obtained from isopiestic measurements were used. Short-range molecular interactions were described with the nonrandom two-liquid (NRTL) model, while long-range ionic interactions were incorporated through the Pitzer-Debye-Huckel (PDH) term. Treating ChCl as a fully dissociated electrolyte and including the PDH contribution significantly improved the representation of nonideality across low and high salt concentrations. These results demonstrate the importance of electrolyte-based modeling frameworks for the development, optimization, and recycling of water-containing DES Types II-IV.eng
dc.description.sponsorshipThis work was developed within the scope of the project CIMO-Centro de Investigação de Montanha, UIDB/00690/2020 (DOI: 10.54499/UIDB/00690/2020), UIDP/00690/2020 (DOI: 10.54499/UIDP/00690/2020); and SusTEC, LA/P/0007/2020 (DOI: 10.54499/LA/P/0007/2020), and CICECO-Aveiro Institute of Materials, UIDB/50011/2020 (DOI: 10.54499/UIDB/50011/2020), UIDP/50011/2020 (DOI: 10.54499/UIDP/50011/2020) & LA/P/0006/2020 (DOI: 10.54499/LA/P/0006/2020), all financed by national funds through the FCT/MCTES (PIDDAC).
dc.identifier.citationAlhadid, Ahmad; Minceva, Mirjana; Coutinho, Joao A. P.; Pinho, Simao P. (2026). Evaluating the Importance of Long-Range Interactions in the Thermodynamic Description of the Choline Chloride/Water System. Industrial e Engineering Chemistry Research. ISSN 0888-5885. 65:8, p. 4656-4665
dc.identifier.doi10.1021/acs.iecr.5c04412
dc.identifier.issn0888-5885
dc.identifier.issn1520-5045
dc.identifier.urihttp://hdl.handle.net/10198/36109
dc.language.isoeng
dc.peerreviewedyes
dc.publisherAmerican Chemical Society
dc.relationMountain Research Center
dc.relationAssociate Laboratory for Sustainability and Tecnology in Mountain Regions
dc.relationCICECO-Aveiro Institute of Materials
dc.relation.ispartofIndustrial & Engineering Chemistry Research
dc.rights.urihttp://creativecommons.org/licenses/by-nc/4.0/
dc.subjectSolid-liquid equilibrium
dc.subjectActivity-coefficients
dc.subjectAqueous-solutions
dc.subjectIonic liquid
dc.subjectCosmo-RS
dc.subjectMixtures
dc.subjectAcid
dc.subjectPrediction
dc.subjectSolvents
dc.subjectDesign
dc.titleEvaluating the Importance of Long-Range Interactions in the Thermodynamic Description of the Choline Chloride/Water Systemeng
dc.typejournal article
dspace.entity.typePublication
oaire.awardNumberUIDP/00690/2020
oaire.awardNumberLA/P/0007/2020
oaire.awardNumberUIDP/50011/2020
oaire.awardTitleMountain Research Center
oaire.awardTitleAssociate Laboratory for Sustainability and Tecnology in Mountain Regions
oaire.awardTitleCICECO-Aveiro Institute of Materials
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UIDP%2F00690%2F2020/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/LA%2FP%2F0007%2F2020/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UIDP%2F50011%2F2020/PT
oaire.citation.endPage4665
oaire.citation.issue8
oaire.citation.startPage4656
oaire.citation.titleIndustrial & Engineering Chemistry Research
oaire.citation.volume65
oaire.fundingStream6817 - DCRRNI ID
oaire.fundingStream6817 - DCRRNI ID
oaire.fundingStream6817 - DCRRNI ID
oaire.versionhttp://purl.org/coar/version/c_970fb48d4fbd8a85
person.familyNamePinho
person.givenNameSimão
person.identifier810882
person.identifier.ciencia-id481D-73AD-8D0F
person.identifier.orcid0000-0002-9211-857X
person.identifier.ridD-4148-2013
person.identifier.scopus-author-id7003570175
project.funder.identifierhttp://doi.org/10.13039/501100001871
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
relation.isAuthorOfPublication8ef7789a-34f3-4915-a666-4efe26272a30
relation.isAuthorOfPublication.latestForDiscovery8ef7789a-34f3-4915-a666-4efe26272a30
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