Publicação
Estimating the melting temperatures of type V deep eutectic solvents
| Resumo: | The 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. |
|---|---|
| Autores principais: | Teixeira, Gabriel |
| Outros Autores: | Abranches, Dinis O.; Ferreira, Olga; Coutinho, João A.P. |
| Assunto: | Eutectics Solvents Specific heat |
| Ano: | 2023 |
| País: | Portugal |
| Tipo de documento: | artigo |
| Tipo de acesso: | acesso restrito |
| Instituição associada: | Instituto Politécnico de Bragança |
| Idioma: | inglês |
| Origem: | Biblioteca Digital do IPB |
| _version_ | 1863851218029248512 |
|---|---|
| author | Teixeira, Gabriel |
| author2 | Abranches, Dinis O. Ferreira, Olga Coutinho, João A.P. |
| author2_role | author author author |
| author_facet | Teixeira, Gabriel Abranches, Dinis O. Ferreira, Olga Coutinho, João A.P. |
| author_role | author |
| contributor_name_str_mv | Biblioteca Digital do IPB |
| country_str | PT |
| creators_json_str | [{\"Person.name\":\"Teixeira, Gabriel\"},{\"Person.name\":\"Abranches, Dinis O.\"},{\"Person.name\":\"Ferreira, Olga\",\"Person.identifier.orcid\":\"0000-0001-8414-3479\"},{\"Person.name\":\"Coutinho, João A.P.\"}] |
| datacite.contributors.contributor.contributorName.fl_str_mv | Biblioteca Digital do IPB |
| datacite.creators.creator.creatorName.fl_str_mv | Teixeira, Gabriel Abranches, Dinis O. Ferreira, Olga Coutinho, João A.P. |
| datacite.date.Accepted.fl_str_mv | 2023-01-01T00:00:00Z |
| datacite.date.available.fl_str_mv | 2023-12-19T10:03:23Z |
| datacite.date.embargoed.fl_str_mv | 2023-12-19T10:03:23Z |
| datacite.rights.fl_str_mv | http://purl.org/coar/access_right/c_16ec |
| datacite.subjects.subject.fl_str_mv | Eutectics Solvents Specific heat |
| datacite.titles.title.fl_str_mv | Estimating the melting temperatures of type V deep eutectic solvents |
| dc.contributor.none.fl_str_mv | Biblioteca Digital do IPB |
| dc.creator.none.fl_str_mv | Teixeira, Gabriel Abranches, Dinis O. Ferreira, Olga Coutinho, João A.P. |
| dc.date.Accepted.fl_str_mv | 2023-01-01T00:00:00Z |
| dc.date.available.fl_str_mv | 2023-12-19T10:03:23Z |
| dc.date.embargoed.fl_str_mv | 2023-12-19T10:03:23Z |
| dc.format.none.fl_str_mv | application/pdf |
| dc.identifier.none.fl_str_mv | http://hdl.handle.net/10198/28972 |
| dc.language.none.fl_str_mv | eng |
| dc.publisher.none.fl_str_mv | American Chemical Society |
| dc.rights.cclincense.fl_str_mv | http://creativecommons.org/licenses/by/4.0/ |
| dc.rights.none.fl_str_mv | http://purl.org/coar/access_right/c_16ec |
| dc.subject.none.fl_str_mv | Eutectics Solvents Specific heat |
| dc.title.fl_str_mv | Estimating the melting temperatures of type V deep eutectic solvents |
| dc.type.none.fl_str_mv | http://purl.org/coar/resource_type/c_6501 |
| description | The 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. |
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| format | article |
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| funding.funder.alternateName_str_mv | FCT FCT FCT FCT FCT |
| funding.funder.identifier_str_mv | http://doi.org/10.13039/501100001871 http://doi.org/10.13039/501100001871 http://doi.org/10.13039/501100001871 http://doi.org/10.13039/501100001871 http://doi.org/10.13039/501100001871 |
| funding.funder.name_str_mv | Fundação para a Ciência e a Tecnologia Fundação para a Ciência e a Tecnologia Fundação para a Ciência e a Tecnologia Fundação para a Ciência e a Tecnologia Fundação para a Ciência e a Tecnologia |
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| person_str_mv | Teixeira, Gabriel Abranches, Dinis O. Ferreira, Olga Ferreira, Olga https://www.ciencia-id.pt/9F1D-C75A-4A54 9F1D-C75A-4A54 http://orcid.org/0000-0001-8414-3479 0000-0001-8414-3479 Coutinho, João A.P. |
| publishDate | 2023 |
| publisher.none.fl_str_mv | American Chemical Society |
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| spelling | engAmerican Chemical Societypt_PTThe 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.application/pdfpt_PTEstimating the melting temperatures of type V deep eutectic solventsTeixeira, GabrielAbranches, Dinis O.PersonalFerreira, OlgaDSpacehttp://dspace.org/items/59e0c608-0c21-4191-af5e-529d21970399DSpacehttp://dspace.org/items/59e0c608-0c21-4191-af5e-529d21970399FerreiraOlgaCiência IDhttps://www.ciencia-id.pt9F1D-C75A-4A54ORCIDhttp://orcid.org0000-0001-8414-3479Researcher IDhttps://www.researcherid.comM-4567-2013Scopus Author IDhttps://www.scopus.com57203083219Coutinho, João A.P.HostingInstitutionOrganizationalBiblioteca Digital do IPBe-mailmailto:dspace@ipb.ptdspace@ipb.ptISSNIsPartOf0888-5885DOIIsPartOf10.1021/acs.iecr.3c010632023-12-19T10:03:23Z20232023-01-01T00:00:00ZHandlehttp://hdl.handle.net/10198/28972http://purl.org/coar/access_right/c_16ecrestricted accessEutecticsSolventsSpecific heat3578429 bytesFundação para a Ciência e a TecnologiaCICECO-Aveiro Institute of Materials6817 - DCRRNI IDCrossref Funder IDhttp://doi.org/10.13039/501100001871Fundação para a Ciência e a TecnologiaCICECO-Aveiro Institute of Materials6817 - DCRRNI IDCrossref Funder IDhttp://doi.org/10.13039/501100001871Fundação para a Ciência e a TecnologiaCICECO – Aveiro Institute of Materials6817 - DCRRNI IDCrossref Funder IDhttp://doi.org/10.13039/501100001871Fundação para a Ciência e a TecnologiaMountain Research Center6817 - DCRRNI IDCrossref Funder IDhttp://doi.org/10.13039/501100001871Fundação para a Ciência e a TecnologiaAssociate Laboratory for Sustainability and Tecnology in Mountain Regions6817 - DCRRNI IDCrossref Funder IDhttp://doi.org/10.13039/501100001871literaturehttp://purl.org/coar/resource_type/c_6501journal article2023http://creativecommons.org/licenses/by/4.0/http://purl.org/coar/access_right/c_16ecapplication/pdffulltexthttps://bibliotecadigital.ipb.pt/bitstreams/68346dde-d298-43d6-81a2-e45f43e6e9d2/downloadIndustrial & Engineering Chemistry Research6236110 |
| spellingShingle | Estimating the melting temperatures of type V deep eutectic solvents Teixeira, Gabriel Eutectics Solvents Specific heat |
| subject.fl_str_mv | Eutectics Solvents Specific heat |
| title | Estimating the melting temperatures of type V deep eutectic solvents |
| title_full | Estimating the melting temperatures of type V deep eutectic solvents |
| title_fullStr | Estimating the melting temperatures of type V deep eutectic solvents |
| title_full_unstemmed | Estimating the melting temperatures of type V deep eutectic solvents |
| title_short | Estimating the melting temperatures of type V deep eutectic solvents |
| title_sort | Estimating the melting temperatures of type V deep eutectic solvents |
| topic | Eutectics Solvents Specific heat |
| topic_facet | Eutectics Solvents Specific heat |
| url | http://hdl.handle.net/10198/28972 |
| visible | 1 |