New correlations for prediction of high-pressure phase equilibria of n-alkane mixtures with the RKPR EoS: Back from the use of l ij (Repulsive) interaction parameters

Autores
Tassin, Natalia Giselle; Rodriguez Reartes, Sabrina Belen; Cismondi Duarte, Martín
Año de publicación
2019
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
After detecting some inadequate predictions of volumetric properties and solid-liquid equilibria with the RKPR Equation of State coupled to previously correlated parameters (Cismondi Duarte, M.; et al. Fluid Phase Equilib. 2015, 403, 49-59), we analyzed the causes and concluded that the problems were related to the predominant role of the lij repulsive interaction parameter on those correlations. With the aim of proposing a model able to describe in a correct and consistent way the phase and volumetric behavior of the n-alkane-n-alkane binary mixtures, including the more asymmetric ones, here we made a turn back from our previous parameter correlations. Leaving behind the use of lij parameters, which combined with the arithmetic average combining rule transforms the quadratic into a linear mixing rule for the covolume, we developed in this work for PR and RKPR EoS new correlations of the kij attractive parameters with temperature dependence for the homologous series of binary mixtures formed by methane, ethane, propane, n-butane, or n-pentane with heavier normal alkanes, adopting zero values when both carbon numbers are equal to or higher than six. This also involved a new parametrization of pure n-alkanes for the RKPR EoS and new volume shift correlations for both models. The results show a very good predictive power for the phase behavior of n-alkane binary systems, with RKPR showing a much better performance than that of PR in the case of the more asymmetric systems, and a correct description of volumetric properties.
Fil: Tassin, Natalia Giselle. Universidad Nacional de Córdoba. Instituto de Investigación y Desarrollo en Ingeniería de Procesos y Química Aplicada. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigación y Desarrollo en Ingeniería de Procesos y Química Aplicada; Argentina
Fil: Rodriguez Reartes, Sabrina Belen. Departamento de Ingenieria Quimica; Argentina. 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: Cismondi Duarte, Martín. Universidad Nacional de Córdoba. Instituto de Investigación y Desarrollo en Ingeniería de Procesos y Química Aplicada. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigación y Desarrollo en Ingeniería de Procesos y Química Aplicada; Argentina
Materia
High Pressure Fluid Phase Equilibria
Vapor-Liquid Equilibria
n-Alkane-n-Alkane
Binary Systems
Equations of State
RKPR EoS
PR EoS
Interaction Parameters
Mixture Molar Volume Prediction
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:11336/127187
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/127187
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling New correlations for prediction of high-pressure phase equilibria of n-alkane mixtures with the RKPR EoS: Back from the use of l ij (Repulsive) interaction parametersTassin, Natalia GiselleRodriguez Reartes, Sabrina BelenCismondi Duarte, MartínHigh Pressure Fluid Phase EquilibriaVapor-Liquid Equilibrian-Alkane-n-AlkaneBinary SystemsEquations of StateRKPR EoSPR EoSInteraction ParametersMixture Molar Volume Predictionhttps://purl.org/becyt/ford/2.4https://purl.org/becyt/ford/2After detecting some inadequate predictions of volumetric properties and solid-liquid equilibria with the RKPR Equation of State coupled to previously correlated parameters (Cismondi Duarte, M.; et al. Fluid Phase Equilib. 2015, 403, 49-59), we analyzed the causes and concluded that the problems were related to the predominant role of the lij repulsive interaction parameter on those correlations. With the aim of proposing a model able to describe in a correct and consistent way the phase and volumetric behavior of the n-alkane-n-alkane binary mixtures, including the more asymmetric ones, here we made a turn back from our previous parameter correlations. Leaving behind the use of lij parameters, which combined with the arithmetic average combining rule transforms the quadratic into a linear mixing rule for the covolume, we developed in this work for PR and RKPR EoS new correlations of the kij attractive parameters with temperature dependence for the homologous series of binary mixtures formed by methane, ethane, propane, n-butane, or n-pentane with heavier normal alkanes, adopting zero values when both carbon numbers are equal to or higher than six. This also involved a new parametrization of pure n-alkanes for the RKPR EoS and new volume shift correlations for both models. The results show a very good predictive power for the phase behavior of n-alkane binary systems, with RKPR showing a much better performance than that of PR in the case of the more asymmetric systems, and a correct description of volumetric properties.Fil: Tassin, Natalia Giselle. Universidad Nacional de Córdoba. Instituto de Investigación y Desarrollo en Ingeniería de Procesos y Química Aplicada. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigación y Desarrollo en Ingeniería de Procesos y Química Aplicada; ArgentinaFil: Rodriguez Reartes, Sabrina Belen. Departamento de Ingenieria Quimica; Argentina. 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: Cismondi Duarte, Martín. Universidad Nacional de Córdoba. Instituto de Investigación y Desarrollo en Ingeniería de Procesos y Química Aplicada. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigación y Desarrollo en Ingeniería de Procesos y Química Aplicada; ArgentinaAmerican Chemical Society2019-02info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/127187Tassin, Natalia Giselle; Rodriguez Reartes, Sabrina Belen; Cismondi Duarte, Martín; New correlations for prediction of high-pressure phase equilibria of n-alkane mixtures with the RKPR EoS: Back from the use of l ij (Repulsive) interaction parameters; American Chemical Society; Journal of Chemical and Engineering Data; 64; 5; 2-2019; 2093-21090021-95681520-5134CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1021/acs.jced.8b01050info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/acs.jced.8b01050info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:59:39Zoai:ri.conicet.gov.ar:11336/127187instacron: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:34982025-09-29 09:59:39.725CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv New correlations for prediction of high-pressure phase equilibria of n-alkane mixtures with the RKPR EoS: Back from the use of l ij (Repulsive) interaction parameters
title New correlations for prediction of high-pressure phase equilibria of n-alkane mixtures with the RKPR EoS: Back from the use of l ij (Repulsive) interaction parameters
spellingShingle New correlations for prediction of high-pressure phase equilibria of n-alkane mixtures with the RKPR EoS: Back from the use of l ij (Repulsive) interaction parameters
Tassin, Natalia Giselle
High Pressure Fluid Phase Equilibria
Vapor-Liquid Equilibria
n-Alkane-n-Alkane
Binary Systems
Equations of State
RKPR EoS
PR EoS
Interaction Parameters
Mixture Molar Volume Prediction
title_short New correlations for prediction of high-pressure phase equilibria of n-alkane mixtures with the RKPR EoS: Back from the use of l ij (Repulsive) interaction parameters
title_full New correlations for prediction of high-pressure phase equilibria of n-alkane mixtures with the RKPR EoS: Back from the use of l ij (Repulsive) interaction parameters
title_fullStr New correlations for prediction of high-pressure phase equilibria of n-alkane mixtures with the RKPR EoS: Back from the use of l ij (Repulsive) interaction parameters
title_full_unstemmed New correlations for prediction of high-pressure phase equilibria of n-alkane mixtures with the RKPR EoS: Back from the use of l ij (Repulsive) interaction parameters
title_sort New correlations for prediction of high-pressure phase equilibria of n-alkane mixtures with the RKPR EoS: Back from the use of l ij (Repulsive) interaction parameters
dc.creator.none.fl_str_mv Tassin, Natalia Giselle
Rodriguez Reartes, Sabrina Belen
Cismondi Duarte, Martín
author Tassin, Natalia Giselle
author_facet Tassin, Natalia Giselle
Rodriguez Reartes, Sabrina Belen
Cismondi Duarte, Martín
author_role author
author2 Rodriguez Reartes, Sabrina Belen
Cismondi Duarte, Martín
author2_role author
author
dc.subject.none.fl_str_mv High Pressure Fluid Phase Equilibria
Vapor-Liquid Equilibria
n-Alkane-n-Alkane
Binary Systems
Equations of State
RKPR EoS
PR EoS
Interaction Parameters
Mixture Molar Volume Prediction
topic High Pressure Fluid Phase Equilibria
Vapor-Liquid Equilibria
n-Alkane-n-Alkane
Binary Systems
Equations of State
RKPR EoS
PR EoS
Interaction Parameters
Mixture Molar Volume Prediction
purl_subject.fl_str_mv https://purl.org/becyt/ford/2.4
https://purl.org/becyt/ford/2
dc.description.none.fl_txt_mv After detecting some inadequate predictions of volumetric properties and solid-liquid equilibria with the RKPR Equation of State coupled to previously correlated parameters (Cismondi Duarte, M.; et al. Fluid Phase Equilib. 2015, 403, 49-59), we analyzed the causes and concluded that the problems were related to the predominant role of the lij repulsive interaction parameter on those correlations. With the aim of proposing a model able to describe in a correct and consistent way the phase and volumetric behavior of the n-alkane-n-alkane binary mixtures, including the more asymmetric ones, here we made a turn back from our previous parameter correlations. Leaving behind the use of lij parameters, which combined with the arithmetic average combining rule transforms the quadratic into a linear mixing rule for the covolume, we developed in this work for PR and RKPR EoS new correlations of the kij attractive parameters with temperature dependence for the homologous series of binary mixtures formed by methane, ethane, propane, n-butane, or n-pentane with heavier normal alkanes, adopting zero values when both carbon numbers are equal to or higher than six. This also involved a new parametrization of pure n-alkanes for the RKPR EoS and new volume shift correlations for both models. The results show a very good predictive power for the phase behavior of n-alkane binary systems, with RKPR showing a much better performance than that of PR in the case of the more asymmetric systems, and a correct description of volumetric properties.
Fil: Tassin, Natalia Giselle. Universidad Nacional de Córdoba. Instituto de Investigación y Desarrollo en Ingeniería de Procesos y Química Aplicada. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigación y Desarrollo en Ingeniería de Procesos y Química Aplicada; Argentina
Fil: Rodriguez Reartes, Sabrina Belen. Departamento de Ingenieria Quimica; Argentina. 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: Cismondi Duarte, Martín. Universidad Nacional de Córdoba. Instituto de Investigación y Desarrollo en Ingeniería de Procesos y Química Aplicada. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigación y Desarrollo en Ingeniería de Procesos y Química Aplicada; Argentina
description After detecting some inadequate predictions of volumetric properties and solid-liquid equilibria with the RKPR Equation of State coupled to previously correlated parameters (Cismondi Duarte, M.; et al. Fluid Phase Equilib. 2015, 403, 49-59), we analyzed the causes and concluded that the problems were related to the predominant role of the lij repulsive interaction parameter on those correlations. With the aim of proposing a model able to describe in a correct and consistent way the phase and volumetric behavior of the n-alkane-n-alkane binary mixtures, including the more asymmetric ones, here we made a turn back from our previous parameter correlations. Leaving behind the use of lij parameters, which combined with the arithmetic average combining rule transforms the quadratic into a linear mixing rule for the covolume, we developed in this work for PR and RKPR EoS new correlations of the kij attractive parameters with temperature dependence for the homologous series of binary mixtures formed by methane, ethane, propane, n-butane, or n-pentane with heavier normal alkanes, adopting zero values when both carbon numbers are equal to or higher than six. This also involved a new parametrization of pure n-alkanes for the RKPR EoS and new volume shift correlations for both models. The results show a very good predictive power for the phase behavior of n-alkane binary systems, with RKPR showing a much better performance than that of PR in the case of the more asymmetric systems, and a correct description of volumetric properties.
publishDate 2019
dc.date.none.fl_str_mv 2019-02
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/11336/127187
Tassin, Natalia Giselle; Rodriguez Reartes, Sabrina Belen; Cismondi Duarte, Martín; New correlations for prediction of high-pressure phase equilibria of n-alkane mixtures with the RKPR EoS: Back from the use of l ij (Repulsive) interaction parameters; American Chemical Society; Journal of Chemical and Engineering Data; 64; 5; 2-2019; 2093-2109
0021-9568
1520-5134
CONICET Digital
CONICET
url http://hdl.handle.net/11336/127187
identifier_str_mv Tassin, Natalia Giselle; Rodriguez Reartes, Sabrina Belen; Cismondi Duarte, Martín; New correlations for prediction of high-pressure phase equilibria of n-alkane mixtures with the RKPR EoS: Back from the use of l ij (Repulsive) interaction parameters; American Chemical Society; Journal of Chemical and Engineering Data; 64; 5; 2-2019; 2093-2109
0021-9568
1520-5134
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1021/acs.jced.8b01050
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/acs.jced.8b01050
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 American Chemical Society
publisher.none.fl_str_mv American Chemical Society
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 13.070432

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