Modeling phase equilibria in mixtures of mono- and dicarboxylic acids with hydrocarbons.

Autores
Pereda, Selva; Sánchez, Francisco A.; Andreatta, Alfonsina E.
Año de publicación
2023
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In this work, a group contribution equation of state that specifically takes into account association effects (GCA-EOS) is extended to model mono- and di-carboxylic acids and their mixtures with alkanes, alkenes, and cycloalkanes. Given the predominant effect of association on the behavior of these mixtures, the acid monomer fractions in the liquid and vapor phases are set as a restriction in the parameterization of the model. The parameters are correlated with a databank comprising 1800 experimental data on phase equilibria and infinite dilution activity coefficients data, which encompass a temperature and pressure range of 236-524 K and 0.001-60 bar, respectively. The new set of GCA-EOS parameters allows a good prediction of vapor-liquid, liquid-liquid, and solid-liquid equilibrium conditions, as well as infinite dilution activity coefficients of binary and ternary mixtures containing monocarboxylic acids and hydrocarbons. We also show that this parameterization allows a qualitative and, in some cases, quantitative prediction of pure dicarboxylic acids and its mixtures with other acids and hydrocarbons.
Fil: Pereda, Selva. Planta Piloto de Ingeniería Química (PLAPIQUI) – Departamento de Ingeniería Química, Universidad Nacional del Sur (UNS) – CONICET, Camino La Carrindanga Km 7, 8000B, CC: 717, Bahía Blanca: Argentina
Fil: Pereda, Selva. Thermodynamics Research Unit, School of Engineering, University of KwaZulu Natal, Howard College Campus, King George V Avenue, Durban 4041, South Africa
Fil: Sánchez, Francisco A. Planta Piloto de Ingeniería Química (PLAPIQUI) – Departamento de Ingeniería Química, Universidad Nacional del Sur (UNS) – CONICET, Camino La Carrindanga Km 7, 8000B, CC: 717, Bahía Blanca, Argentina
Fil: Andreatta, Alfonsina E. Universidad Tecnológica Nacional, Facultad Regional San Francisco – CONICET, Av. de la Universidad 501, San Francisco, Argentina
Peer Reviewed
Materia
carboxylic acid
dicarboxylic acids
hydrocarbons
association
hydrogen bonding
GCA-EOS
group contribution
Nivel de accesibilidad
acceso abierto
Condiciones de uso
2024-03-06T23:26:54Z
Repositorio
Repositorio Institucional Abierto (UTN)
Institución
Universidad Tecnológica Nacional
OAI Identificador
oai:ria.utn.edu.ar:20.500.12272/9666
Acceder
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oai_identifier_str oai:ria.utn.edu.ar:20.500.12272/9666
network_acronym_str RIAUTN
repository_id_str a
network_name_str Repositorio Institucional Abierto (UTN)
spelling Modeling phase equilibria in mixtures of mono- and dicarboxylic acids with hydrocarbons.Pereda, SelvaSánchez, Francisco A.Andreatta, Alfonsina E.carboxylic aciddicarboxylic acidshydrocarbonsassociationhydrogen bondingGCA-EOSgroup contributionIn this work, a group contribution equation of state that specifically takes into account association effects (GCA-EOS) is extended to model mono- and di-carboxylic acids and their mixtures with alkanes, alkenes, and cycloalkanes. Given the predominant effect of association on the behavior of these mixtures, the acid monomer fractions in the liquid and vapor phases are set as a restriction in the parameterization of the model. The parameters are correlated with a databank comprising 1800 experimental data on phase equilibria and infinite dilution activity coefficients data, which encompass a temperature and pressure range of 236-524 K and 0.001-60 bar, respectively. The new set of GCA-EOS parameters allows a good prediction of vapor-liquid, liquid-liquid, and solid-liquid equilibrium conditions, as well as infinite dilution activity coefficients of binary and ternary mixtures containing monocarboxylic acids and hydrocarbons. We also show that this parameterization allows a qualitative and, in some cases, quantitative prediction of pure dicarboxylic acids and its mixtures with other acids and hydrocarbons.Fil: Pereda, Selva. Planta Piloto de Ingeniería Química (PLAPIQUI) – Departamento de Ingeniería Química, Universidad Nacional del Sur (UNS) – CONICET, Camino La Carrindanga Km 7, 8000B, CC: 717, Bahía Blanca: ArgentinaFil: Pereda, Selva. Thermodynamics Research Unit, School of Engineering, University of KwaZulu Natal, Howard College Campus, King George V Avenue, Durban 4041, South AfricaFil: Sánchez, Francisco A. Planta Piloto de Ingeniería Química (PLAPIQUI) – Departamento de Ingeniería Química, Universidad Nacional del Sur (UNS) – CONICET, Camino La Carrindanga Km 7, 8000B, CC: 717, Bahía Blanca, ArgentinaFil: Andreatta, Alfonsina E. Universidad Tecnológica Nacional, Facultad Regional San Francisco – CONICET, Av. de la Universidad 501, San Francisco, ArgentinaPeer Reviewed2024-03-06T23:26:54Z2024-03-06T23:26:54Z2023-06-30info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articulopdfapplication/pdfhttps://www.sciencedirect.com/science/article/abs/pii/S0378381223001632?via%3Dihubhttps://www.sciencedirect.com/science/article/abs/pii/S0378381223001632?via%3Dihubhttp://hdl.handle.net/20.500.12272/9666https://doi.org/10.1016/j.fluid.2023.113883engengInternacionalinfo:eu-repo/semantics/openAccess2024-03-06T23:26:54ZAttribution-NonCommercial-NoDerivatives 4.0 Internacionalhttp://creativecommons.org/licenses/by-nc-nd/4.0/.reponame:Repositorio Institucional Abierto (UTN)instname:Universidad Tecnológica Nacional2026-09-24T12:45:05Zoai:ria.utn.edu.ar:20.500.12272/9666instacron:UTNInstitucionalhttp://ria.utn.edu.ar/Universidad públicaNo correspondehttp://ria.utn.edu.ar/oaigestionria@rec.utn.edu.ar; fsuarez@rec.utn.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:a2026-09-24 12:45:06.038Repositorio Institucional Abierto (UTN) - Universidad Tecnológica Nacionalfalse
dc.title.none.fl_str_mv Modeling phase equilibria in mixtures of mono- and dicarboxylic acids with hydrocarbons.
title Modeling phase equilibria in mixtures of mono- and dicarboxylic acids with hydrocarbons.
spellingShingle Modeling phase equilibria in mixtures of mono- and dicarboxylic acids with hydrocarbons.
Pereda, Selva
carboxylic acid
dicarboxylic acids
hydrocarbons
association
hydrogen bonding
GCA-EOS
group contribution
title_short Modeling phase equilibria in mixtures of mono- and dicarboxylic acids with hydrocarbons.
title_full Modeling phase equilibria in mixtures of mono- and dicarboxylic acids with hydrocarbons.
title_fullStr Modeling phase equilibria in mixtures of mono- and dicarboxylic acids with hydrocarbons.
title_full_unstemmed Modeling phase equilibria in mixtures of mono- and dicarboxylic acids with hydrocarbons.
title_sort Modeling phase equilibria in mixtures of mono- and dicarboxylic acids with hydrocarbons.
dc.creator.none.fl_str_mv Pereda, Selva
Sánchez, Francisco A.
Andreatta, Alfonsina E.
author Pereda, Selva
author_facet Pereda, Selva
Sánchez, Francisco A.
Andreatta, Alfonsina E.
author_role author
author2 Sánchez, Francisco A.
Andreatta, Alfonsina E.
author2_role author
author
dc.subject.none.fl_str_mv carboxylic acid
dicarboxylic acids
hydrocarbons
association
hydrogen bonding
GCA-EOS
group contribution
topic carboxylic acid
dicarboxylic acids
hydrocarbons
association
hydrogen bonding
GCA-EOS
group contribution
dc.description.none.fl_txt_mv In this work, a group contribution equation of state that specifically takes into account association effects (GCA-EOS) is extended to model mono- and di-carboxylic acids and their mixtures with alkanes, alkenes, and cycloalkanes. Given the predominant effect of association on the behavior of these mixtures, the acid monomer fractions in the liquid and vapor phases are set as a restriction in the parameterization of the model. The parameters are correlated with a databank comprising 1800 experimental data on phase equilibria and infinite dilution activity coefficients data, which encompass a temperature and pressure range of 236-524 K and 0.001-60 bar, respectively. The new set of GCA-EOS parameters allows a good prediction of vapor-liquid, liquid-liquid, and solid-liquid equilibrium conditions, as well as infinite dilution activity coefficients of binary and ternary mixtures containing monocarboxylic acids and hydrocarbons. We also show that this parameterization allows a qualitative and, in some cases, quantitative prediction of pure dicarboxylic acids and its mixtures with other acids and hydrocarbons.
Fil: Pereda, Selva. Planta Piloto de Ingeniería Química (PLAPIQUI) – Departamento de Ingeniería Química, Universidad Nacional del Sur (UNS) – CONICET, Camino La Carrindanga Km 7, 8000B, CC: 717, Bahía Blanca: Argentina
Fil: Pereda, Selva. Thermodynamics Research Unit, School of Engineering, University of KwaZulu Natal, Howard College Campus, King George V Avenue, Durban 4041, South Africa
Fil: Sánchez, Francisco A. Planta Piloto de Ingeniería Química (PLAPIQUI) – Departamento de Ingeniería Química, Universidad Nacional del Sur (UNS) – CONICET, Camino La Carrindanga Km 7, 8000B, CC: 717, Bahía Blanca, Argentina
Fil: Andreatta, Alfonsina E. Universidad Tecnológica Nacional, Facultad Regional San Francisco – CONICET, Av. de la Universidad 501, San Francisco, Argentina
Peer Reviewed
description In this work, a group contribution equation of state that specifically takes into account association effects (GCA-EOS) is extended to model mono- and di-carboxylic acids and their mixtures with alkanes, alkenes, and cycloalkanes. Given the predominant effect of association on the behavior of these mixtures, the acid monomer fractions in the liquid and vapor phases are set as a restriction in the parameterization of the model. The parameters are correlated with a databank comprising 1800 experimental data on phase equilibria and infinite dilution activity coefficients data, which encompass a temperature and pressure range of 236-524 K and 0.001-60 bar, respectively. The new set of GCA-EOS parameters allows a good prediction of vapor-liquid, liquid-liquid, and solid-liquid equilibrium conditions, as well as infinite dilution activity coefficients of binary and ternary mixtures containing monocarboxylic acids and hydrocarbons. We also show that this parameterization allows a qualitative and, in some cases, quantitative prediction of pure dicarboxylic acids and its mixtures with other acids and hydrocarbons.
publishDate 2023
dc.date.none.fl_str_mv 2023-06-30
2024-03-06T23:26:54Z
2024-03-06T23:26:54Z
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv https://www.sciencedirect.com/science/article/abs/pii/S0378381223001632?via%3Dihub
https://www.sciencedirect.com/science/article/abs/pii/S0378381223001632?via%3Dihub
http://hdl.handle.net/20.500.12272/9666
https://doi.org/10.1016/j.fluid.2023.113883
url https://www.sciencedirect.com/science/article/abs/pii/S0378381223001632?via%3Dihub
http://hdl.handle.net/20.500.12272/9666
https://doi.org/10.1016/j.fluid.2023.113883
dc.language.none.fl_str_mv eng
eng
language eng
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
2024-03-06T23:26:54Z
Attribution-NonCommercial-NoDerivatives 4.0 Internacional
http://creativecommons.org/licenses/by-nc-nd/4.0/
.
eu_rights_str_mv openAccess
rights_invalid_str_mv 2024-03-06T23:26:54Z
Attribution-NonCommercial-NoDerivatives 4.0 Internacional
http://creativecommons.org/licenses/by-nc-nd/4.0/
.
dc.format.none.fl_str_mv pdf
application/pdf
dc.coverage.none.fl_str_mv Internacional
dc.source.none.fl_str_mv reponame:Repositorio Institucional Abierto (UTN)
instname:Universidad Tecnológica Nacional
reponame_str Repositorio Institucional Abierto (UTN)
collection Repositorio Institucional Abierto (UTN)
instname_str Universidad Tecnológica Nacional
repository.name.fl_str_mv Repositorio Institucional Abierto (UTN) - Universidad Tecnológica Nacional
repository.mail.fl_str_mv gestionria@rec.utn.edu.ar; fsuarez@rec.utn.edu.ar
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score 13.265058

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