Application of a group contribution equation of state for the thermodynamic modeling of the binary systems CO2–1-butyl-3-methyl imidazolium nitrate and CO2–1-hydroxy-1-propyl-3-met...

Autores
Bermejo, María Dolores; Martín, A.; Foco, Gloria Margarita; Cocero, María José; Bottini, Susana Beatriz; Peters, Cor J.
Año de publicación
2009
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
It is known that the properties of ionic liquids (ILs) can be tuned by appropriate selection of cations and anions. Even when an infinite number of ionic liquids can be generated, only a limited number of families of anions and cations are used. The group contribution equation of state (GC-EoS) is a promising method for calculating the phase behavior of the ILs. If the parameters of the characteristic functional group of a family are fitted by using data of a reduced number of ILs of the family, the phase behavior of all the ILs of the same family can be predicted using exclusively the data of the pure component. Previously, the parameters of the IL families with an imidazolium-based cation and the anions PF6, BF4 and Tf2N have been fitted to experimental data. In this work, the GC-EoS has been used to calculate the CO2–IL phase behavior of two ionic liquids with an imidazolium-based cation and a nitrate anion: 1-butyl-3-methyl imidazolium nitrate (BMImNO3) and 1-hydroxy-1-propyl-3-methyl imidazolium nitrate (HOPMImNO3). To fit the parameters of the functional group 3-methyl imidazolium nitrate (MImNO3), experimental activity coefficients at infinite dilution (∞) of the BMImNO3 with alkanes and alcohols are used together with the experimental data. The average error of the calculated bubble points is 2.6% in pressure for the system CO2–BMImNO3 and 6.7% for the system CO2–HOPMImNO3. The activity coefficients at infinite dilution (∞) are predicted with an average deviation of 6.9%.
Fil: Bermejo, María Dolores. Delft University of Technology; Países Bajos. Universidad de Valladolid; España
Fil: Martín, A.. Delft University of Technology; Países Bajos. Universidad de Valladolid; España
Fil: Foco, Gloria Margarita. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Planta Piloto de Ingeniería Química. Universidad Nacional del Sur. Planta Piloto de Ingeniería Química; Argentina
Fil: Cocero, María José. Universidad de Valladolid; España
Fil: Bottini, Susana Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Planta Piloto de Ingeniería Química. Universidad Nacional del Sur. Planta Piloto de Ingeniería Química; Argentina
Fil: Peters, Cor J.. Delft University of Technology; Países Bajos. The Petroleum Institute; Emiratos Arabes Unidos
Materia
Ionic Liquid
Carbon Dioxide
Phase Behavior
Group Contribution Equation of State
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/42603
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/42603
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Application of a group contribution equation of state for the thermodynamic modeling of the binary systems CO2–1-butyl-3-methyl imidazolium nitrate and CO2–1-hydroxy-1-propyl-3-methyl imidazolium nitrateBermejo, María DoloresMartín, A.Foco, Gloria MargaritaCocero, María JoséBottini, Susana BeatrizPeters, Cor J.Ionic LiquidCarbon DioxidePhase BehaviorGroup Contribution Equation of Statehttps://purl.org/becyt/ford/2.4https://purl.org/becyt/ford/2It is known that the properties of ionic liquids (ILs) can be tuned by appropriate selection of cations and anions. Even when an infinite number of ionic liquids can be generated, only a limited number of families of anions and cations are used. The group contribution equation of state (GC-EoS) is a promising method for calculating the phase behavior of the ILs. If the parameters of the characteristic functional group of a family are fitted by using data of a reduced number of ILs of the family, the phase behavior of all the ILs of the same family can be predicted using exclusively the data of the pure component. Previously, the parameters of the IL families with an imidazolium-based cation and the anions PF6, BF4 and Tf2N have been fitted to experimental data. In this work, the GC-EoS has been used to calculate the CO2–IL phase behavior of two ionic liquids with an imidazolium-based cation and a nitrate anion: 1-butyl-3-methyl imidazolium nitrate (BMImNO3) and 1-hydroxy-1-propyl-3-methyl imidazolium nitrate (HOPMImNO3). To fit the parameters of the functional group 3-methyl imidazolium nitrate (MImNO3), experimental activity coefficients at infinite dilution (∞) of the BMImNO3 with alkanes and alcohols are used together with the experimental data. The average error of the calculated bubble points is 2.6% in pressure for the system CO2–BMImNO3 and 6.7% for the system CO2–HOPMImNO3. The activity coefficients at infinite dilution (∞) are predicted with an average deviation of 6.9%.Fil: Bermejo, María Dolores. Delft University of Technology; Países Bajos. Universidad de Valladolid; EspañaFil: Martín, A.. Delft University of Technology; Países Bajos. Universidad de Valladolid; EspañaFil: Foco, Gloria Margarita. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Planta Piloto de Ingeniería Química. Universidad Nacional del Sur. Planta Piloto de Ingeniería Química; ArgentinaFil: Cocero, María José. Universidad de Valladolid; EspañaFil: Bottini, Susana Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Planta Piloto de Ingeniería Química. Universidad Nacional del Sur. Planta Piloto de Ingeniería Química; ArgentinaFil: Peters, Cor J.. Delft University of Technology; Países Bajos. The Petroleum Institute; Emiratos Arabes UnidosElsevier Science2009-09info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/42603Bermejo, María Dolores; Martín, A.; Foco, Gloria Margarita; Cocero, María José; Bottini, Susana Beatriz; et al.; Application of a group contribution equation of state for the thermodynamic modeling of the binary systems CO2–1-butyl-3-methyl imidazolium nitrate and CO2–1-hydroxy-1-propyl-3-methyl imidazolium nitrate; Elsevier Science; Journal of Supercritical Fluids; 50; 2; 9-2009; 112-1170896-8446CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.supflu.2009.05.004info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0896844609001685info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T10:06:54Zoai:ri.conicet.gov.ar:11336/42603instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-03 10:06:55.041CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Application of a group contribution equation of state for the thermodynamic modeling of the binary systems CO2–1-butyl-3-methyl imidazolium nitrate and CO2–1-hydroxy-1-propyl-3-methyl imidazolium nitrate
title Application of a group contribution equation of state for the thermodynamic modeling of the binary systems CO2–1-butyl-3-methyl imidazolium nitrate and CO2–1-hydroxy-1-propyl-3-methyl imidazolium nitrate
spellingShingle Application of a group contribution equation of state for the thermodynamic modeling of the binary systems CO2–1-butyl-3-methyl imidazolium nitrate and CO2–1-hydroxy-1-propyl-3-methyl imidazolium nitrate
Bermejo, María Dolores
Ionic Liquid
Carbon Dioxide
Phase Behavior
Group Contribution Equation of State
title_short Application of a group contribution equation of state for the thermodynamic modeling of the binary systems CO2–1-butyl-3-methyl imidazolium nitrate and CO2–1-hydroxy-1-propyl-3-methyl imidazolium nitrate
title_full Application of a group contribution equation of state for the thermodynamic modeling of the binary systems CO2–1-butyl-3-methyl imidazolium nitrate and CO2–1-hydroxy-1-propyl-3-methyl imidazolium nitrate
title_fullStr Application of a group contribution equation of state for the thermodynamic modeling of the binary systems CO2–1-butyl-3-methyl imidazolium nitrate and CO2–1-hydroxy-1-propyl-3-methyl imidazolium nitrate
title_full_unstemmed Application of a group contribution equation of state for the thermodynamic modeling of the binary systems CO2–1-butyl-3-methyl imidazolium nitrate and CO2–1-hydroxy-1-propyl-3-methyl imidazolium nitrate
title_sort Application of a group contribution equation of state for the thermodynamic modeling of the binary systems CO2–1-butyl-3-methyl imidazolium nitrate and CO2–1-hydroxy-1-propyl-3-methyl imidazolium nitrate
dc.creator.none.fl_str_mv Bermejo, María Dolores
Martín, A.
Foco, Gloria Margarita
Cocero, María José
Bottini, Susana Beatriz
Peters, Cor J.
author Bermejo, María Dolores
author_facet Bermejo, María Dolores
Martín, A.
Foco, Gloria Margarita
Cocero, María José
Bottini, Susana Beatriz
Peters, Cor J.
author_role author
author2 Martín, A.
Foco, Gloria Margarita
Cocero, María José
Bottini, Susana Beatriz
Peters, Cor J.
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv Ionic Liquid
Carbon Dioxide
Phase Behavior
Group Contribution Equation of State
topic Ionic Liquid
Carbon Dioxide
Phase Behavior
Group Contribution Equation of State
purl_subject.fl_str_mv https://purl.org/becyt/ford/2.4
https://purl.org/becyt/ford/2
dc.description.none.fl_txt_mv It is known that the properties of ionic liquids (ILs) can be tuned by appropriate selection of cations and anions. Even when an infinite number of ionic liquids can be generated, only a limited number of families of anions and cations are used. The group contribution equation of state (GC-EoS) is a promising method for calculating the phase behavior of the ILs. If the parameters of the characteristic functional group of a family are fitted by using data of a reduced number of ILs of the family, the phase behavior of all the ILs of the same family can be predicted using exclusively the data of the pure component. Previously, the parameters of the IL families with an imidazolium-based cation and the anions PF6, BF4 and Tf2N have been fitted to experimental data. In this work, the GC-EoS has been used to calculate the CO2–IL phase behavior of two ionic liquids with an imidazolium-based cation and a nitrate anion: 1-butyl-3-methyl imidazolium nitrate (BMImNO3) and 1-hydroxy-1-propyl-3-methyl imidazolium nitrate (HOPMImNO3). To fit the parameters of the functional group 3-methyl imidazolium nitrate (MImNO3), experimental activity coefficients at infinite dilution (∞) of the BMImNO3 with alkanes and alcohols are used together with the experimental data. The average error of the calculated bubble points is 2.6% in pressure for the system CO2–BMImNO3 and 6.7% for the system CO2–HOPMImNO3. The activity coefficients at infinite dilution (∞) are predicted with an average deviation of 6.9%.
Fil: Bermejo, María Dolores. Delft University of Technology; Países Bajos. Universidad de Valladolid; España
Fil: Martín, A.. Delft University of Technology; Países Bajos. Universidad de Valladolid; España
Fil: Foco, Gloria Margarita. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Planta Piloto de Ingeniería Química. Universidad Nacional del Sur. Planta Piloto de Ingeniería Química; Argentina
Fil: Cocero, María José. Universidad de Valladolid; España
Fil: Bottini, Susana Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Planta Piloto de Ingeniería Química. Universidad Nacional del Sur. Planta Piloto de Ingeniería Química; Argentina
Fil: Peters, Cor J.. Delft University of Technology; Países Bajos. The Petroleum Institute; Emiratos Arabes Unidos
description It is known that the properties of ionic liquids (ILs) can be tuned by appropriate selection of cations and anions. Even when an infinite number of ionic liquids can be generated, only a limited number of families of anions and cations are used. The group contribution equation of state (GC-EoS) is a promising method for calculating the phase behavior of the ILs. If the parameters of the characteristic functional group of a family are fitted by using data of a reduced number of ILs of the family, the phase behavior of all the ILs of the same family can be predicted using exclusively the data of the pure component. Previously, the parameters of the IL families with an imidazolium-based cation and the anions PF6, BF4 and Tf2N have been fitted to experimental data. In this work, the GC-EoS has been used to calculate the CO2–IL phase behavior of two ionic liquids with an imidazolium-based cation and a nitrate anion: 1-butyl-3-methyl imidazolium nitrate (BMImNO3) and 1-hydroxy-1-propyl-3-methyl imidazolium nitrate (HOPMImNO3). To fit the parameters of the functional group 3-methyl imidazolium nitrate (MImNO3), experimental activity coefficients at infinite dilution (∞) of the BMImNO3 with alkanes and alcohols are used together with the experimental data. The average error of the calculated bubble points is 2.6% in pressure for the system CO2–BMImNO3 and 6.7% for the system CO2–HOPMImNO3. The activity coefficients at infinite dilution (∞) are predicted with an average deviation of 6.9%.
publishDate 2009
dc.date.none.fl_str_mv 2009-09
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 http://hdl.handle.net/11336/42603
Bermejo, María Dolores; Martín, A.; Foco, Gloria Margarita; Cocero, María José; Bottini, Susana Beatriz; et al.; Application of a group contribution equation of state for the thermodynamic modeling of the binary systems CO2–1-butyl-3-methyl imidazolium nitrate and CO2–1-hydroxy-1-propyl-3-methyl imidazolium nitrate; Elsevier Science; Journal of Supercritical Fluids; 50; 2; 9-2009; 112-117
0896-8446
CONICET Digital
CONICET
url http://hdl.handle.net/11336/42603
identifier_str_mv Bermejo, María Dolores; Martín, A.; Foco, Gloria Margarita; Cocero, María José; Bottini, Susana Beatriz; et al.; Application of a group contribution equation of state for the thermodynamic modeling of the binary systems CO2–1-butyl-3-methyl imidazolium nitrate and CO2–1-hydroxy-1-propyl-3-methyl imidazolium nitrate; Elsevier Science; Journal of Supercritical Fluids; 50; 2; 9-2009; 112-117
0896-8446
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1016/j.supflu.2009.05.004
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0896844609001685
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier Science
publisher.none.fl_str_mv Elsevier Science
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 12.885934

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