Experimental solubility and density studies on aqueous solutions of quaternary ammonium halides, and thermodynamic modelling for melting enthalpy estimations

Detalhes bibliográficos
Autor(a) principal: Vilas-Boas, Sérgio M.
Data de Publicação: 2020
Outros Autores: Abranches, Dinis O., Crespo, Emanuel A., Ferreira, Olga, Coutinho, João A.P., Pinho, Simão P.
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.
id RCAP_ebd6d072e60925743c275f0b87f18e94
oai_identifier_str oai:ria.ua.pt:10773/37194
network_acronym_str RCAP
network_name_str Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
repository_id_str 7160
spelling 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
instname_str Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
instacron_str 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
_version_ 1799137732428038144