Experimental solubility and density studies on aqueous solutions of quaternary ammonium halides, and thermodynamic modelling for melting enthalpy estimations
Autor(a) principal: | |
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Data de Publicação: | 2020 |
Outros Autores: | , , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
Texto Completo: | http://hdl.handle.net/10773/37194 |
Resumo: | Aiming to extend the yet limited knowledge on phase equilibria and physical-chemical properties of quaternary alkylammonium halides and their aqueous binary systems, the solubilities of ten salts in water were measured in this work in the temperature range between 293.2 K and 348.2 K along with their densities. The PC-SAFT equation of state was then applied in the description of density as well as water activity coefficients data. The modelling results describe very satisfactorily the experimental data, and the non-associating parameters follow well-defined trends with the molecular weight of the alkylammonium halides. These parameters were applied in the prediction of the solubility data with unsatisfactory results, with mole fraction average absolute deviation (AAD = 0.018), deteriorating with increasing alkyl chain length. However, refitting the binary interaction parameter a much better description is obtained (AAD = 0.0045). COSMO-RS was also applied for the solubility prediction (AAD = 0.025), with poorer results for the chloride salts. After, the melting enthalpies of the quaternary alkylammonium halides were estimated using the PC-SAFT equation, which in spite of their uncertainty, are possibly the best option to perform solid-liquid equilibrium analysis of utmost importance when designing and screening new deep eutectic mixtures based on these compounds. |
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Experimental solubility and density studies on aqueous solutions of quaternary ammonium halides, and thermodynamic modelling for melting enthalpy estimationsQuaternary ammonium saltsSolubilityPC-SAFTCOSMO-RSMeltingAiming to extend the yet limited knowledge on phase equilibria and physical-chemical properties of quaternary alkylammonium halides and their aqueous binary systems, the solubilities of ten salts in water were measured in this work in the temperature range between 293.2 K and 348.2 K along with their densities. The PC-SAFT equation of state was then applied in the description of density as well as water activity coefficients data. The modelling results describe very satisfactorily the experimental data, and the non-associating parameters follow well-defined trends with the molecular weight of the alkylammonium halides. These parameters were applied in the prediction of the solubility data with unsatisfactory results, with mole fraction average absolute deviation (AAD = 0.018), deteriorating with increasing alkyl chain length. However, refitting the binary interaction parameter a much better description is obtained (AAD = 0.0045). COSMO-RS was also applied for the solubility prediction (AAD = 0.025), with poorer results for the chloride salts. After, the melting enthalpies of the quaternary alkylammonium halides were estimated using the PC-SAFT equation, which in spite of their uncertainty, are possibly the best option to perform solid-liquid equilibrium analysis of utmost importance when designing and screening new deep eutectic mixtures based on these compounds.Elsevier2023-04-19T16:32:28Z2020-02-15T00:00:00Z2020-02-15info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10773/37194eng0167-732210.1016/j.molliq.2019.112281Vilas-Boas, Sérgio M.Abranches, Dinis O.Crespo, Emanuel A.Ferreira, OlgaCoutinho, João A.P.Pinho, Simão P.info:eu-repo/semantics/openAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2024-02-22T12:11:43Zoai:ria.ua.pt:10773/37194Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-20T03:07:49.123714Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse |
dc.title.none.fl_str_mv |
Experimental solubility and density studies on aqueous solutions of quaternary ammonium halides, and thermodynamic modelling for melting enthalpy estimations |
title |
Experimental solubility and density studies on aqueous solutions of quaternary ammonium halides, and thermodynamic modelling for melting enthalpy estimations |
spellingShingle |
Experimental solubility and density studies on aqueous solutions of quaternary ammonium halides, and thermodynamic modelling for melting enthalpy estimations Vilas-Boas, Sérgio M. Quaternary ammonium salts Solubility PC-SAFT COSMO-RS Melting |
title_short |
Experimental solubility and density studies on aqueous solutions of quaternary ammonium halides, and thermodynamic modelling for melting enthalpy estimations |
title_full |
Experimental solubility and density studies on aqueous solutions of quaternary ammonium halides, and thermodynamic modelling for melting enthalpy estimations |
title_fullStr |
Experimental solubility and density studies on aqueous solutions of quaternary ammonium halides, and thermodynamic modelling for melting enthalpy estimations |
title_full_unstemmed |
Experimental solubility and density studies on aqueous solutions of quaternary ammonium halides, and thermodynamic modelling for melting enthalpy estimations |
title_sort |
Experimental solubility and density studies on aqueous solutions of quaternary ammonium halides, and thermodynamic modelling for melting enthalpy estimations |
author |
Vilas-Boas, Sérgio M. |
author_facet |
Vilas-Boas, Sérgio M. Abranches, Dinis O. Crespo, Emanuel A. Ferreira, Olga Coutinho, João A.P. Pinho, Simão P. |
author_role |
author |
author2 |
Abranches, Dinis O. Crespo, Emanuel A. Ferreira, Olga Coutinho, João A.P. Pinho, Simão P. |
author2_role |
author author author author author |
dc.contributor.author.fl_str_mv |
Vilas-Boas, Sérgio M. Abranches, Dinis O. Crespo, Emanuel A. Ferreira, Olga Coutinho, João A.P. Pinho, Simão P. |
dc.subject.por.fl_str_mv |
Quaternary ammonium salts Solubility PC-SAFT COSMO-RS Melting |
topic |
Quaternary ammonium salts Solubility PC-SAFT COSMO-RS Melting |
description |
Aiming to extend the yet limited knowledge on phase equilibria and physical-chemical properties of quaternary alkylammonium halides and their aqueous binary systems, the solubilities of ten salts in water were measured in this work in the temperature range between 293.2 K and 348.2 K along with their densities. The PC-SAFT equation of state was then applied in the description of density as well as water activity coefficients data. The modelling results describe very satisfactorily the experimental data, and the non-associating parameters follow well-defined trends with the molecular weight of the alkylammonium halides. These parameters were applied in the prediction of the solubility data with unsatisfactory results, with mole fraction average absolute deviation (AAD = 0.018), deteriorating with increasing alkyl chain length. However, refitting the binary interaction parameter a much better description is obtained (AAD = 0.0045). COSMO-RS was also applied for the solubility prediction (AAD = 0.025), with poorer results for the chloride salts. After, the melting enthalpies of the quaternary alkylammonium halides were estimated using the PC-SAFT equation, which in spite of their uncertainty, are possibly the best option to perform solid-liquid equilibrium analysis of utmost importance when designing and screening new deep eutectic mixtures based on these compounds. |
publishDate |
2020 |
dc.date.none.fl_str_mv |
2020-02-15T00:00:00Z 2020-02-15 2023-04-19T16:32:28Z |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://hdl.handle.net/10773/37194 |
url |
http://hdl.handle.net/10773/37194 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
0167-7322 10.1016/j.molliq.2019.112281 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
application/pdf |
dc.publisher.none.fl_str_mv |
Elsevier |
publisher.none.fl_str_mv |
Elsevier |
dc.source.none.fl_str_mv |
reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação instacron:RCAAP |
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Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
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RCAAP |
institution |
RCAAP |
reponame_str |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
collection |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
repository.name.fl_str_mv |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
repository.mail.fl_str_mv |
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1799137732428038144 |