A theoretical study on the simultaneous vapor-liquid and chemical equilibria in a highly restricted system

Autores
Molina, Matías José; Rodriguez Reartes, Sabrina Belen; Zabaloy, Marcelo Santiago
Año de publicación
2022
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In this work, the isomerization reaction of n-butane (C4(2)) to isobutane (iC4(1)) in the absence of other components is studied with the help of a model, in a relatively wide pressure range, both, under single fluid phase conditions and under vapor-liquid equilibrium conditions. In this last case the phase and chemical equilibrium are solved simultaneously. This binary system was chosen, among other considerations, because of the low number of degrees of freedom that it has, according to the phase rule for reactive systems. Such high level of restriction leads to a peculiar behavior that provides interesting insights, in particular on the simultaneous chemical and phase equilibrium. The C4(2) + iC4(1) system is represented in this work by the Soave-Redlich-Kwong equation of state coupled to quadratic mixing rules with binary interaction parameters set to zero. The required computation algorithms were developed in this work. The computed fluid phase equilibrium of this reactive system is a single univariant vapor-liquid equilibrium line. Such line ends at the only reactive vapor-liquid critical point that the system has. Some reactive isochores (or isotherms) were also computed. The obtained computation results show that for this system the conversion can be changed, under certain conditions, just by modifying the overall density, while keeping the temperature and the pressure at constant values.
Fil: Molina, Matías José. 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: Rodriguez Reartes, Sabrina Belen. 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: Zabaloy, Marcelo Santiago. 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
Materia
BINARY MIXTURES
EQUATION OF STATE
CHEMICAL EQUILIBRIUM
VAPOR-LIQUID EQUILIBRIUM
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/204778
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/204778
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling A theoretical study on the simultaneous vapor-liquid and chemical equilibria in a highly restricted systemMolina, Matías JoséRodriguez Reartes, Sabrina BelenZabaloy, Marcelo SantiagoBINARY MIXTURESEQUATION OF STATECHEMICAL EQUILIBRIUMVAPOR-LIQUID EQUILIBRIUMhttps://purl.org/becyt/ford/2.4https://purl.org/becyt/ford/2In this work, the isomerization reaction of n-butane (C4(2)) to isobutane (iC4(1)) in the absence of other components is studied with the help of a model, in a relatively wide pressure range, both, under single fluid phase conditions and under vapor-liquid equilibrium conditions. In this last case the phase and chemical equilibrium are solved simultaneously. This binary system was chosen, among other considerations, because of the low number of degrees of freedom that it has, according to the phase rule for reactive systems. Such high level of restriction leads to a peculiar behavior that provides interesting insights, in particular on the simultaneous chemical and phase equilibrium. The C4(2) + iC4(1) system is represented in this work by the Soave-Redlich-Kwong equation of state coupled to quadratic mixing rules with binary interaction parameters set to zero. The required computation algorithms were developed in this work. The computed fluid phase equilibrium of this reactive system is a single univariant vapor-liquid equilibrium line. Such line ends at the only reactive vapor-liquid critical point that the system has. Some reactive isochores (or isotherms) were also computed. The obtained computation results show that for this system the conversion can be changed, under certain conditions, just by modifying the overall density, while keeping the temperature and the pressure at constant values.Fil: Molina, Matías José. 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: Rodriguez Reartes, Sabrina Belen. 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: Zabaloy, Marcelo Santiago. 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; ArgentinaElsevier Science2022-03info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/204778Molina, Matías José; Rodriguez Reartes, Sabrina Belen; Zabaloy, Marcelo Santiago; A theoretical study on the simultaneous vapor-liquid and chemical equilibria in a highly restricted system; Elsevier Science; Fluid Phase Equilibria; 557; 113439; 3-2022; 1-120378-3812CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0378381222000644info:eu-repo/semantics/altIdentifier/doi/10.1016/j.fluid.2022.113439info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:52:21Zoai:ri.conicet.gov.ar:11336/204778instacron: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 09:52:21.553CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv A theoretical study on the simultaneous vapor-liquid and chemical equilibria in a highly restricted system
title A theoretical study on the simultaneous vapor-liquid and chemical equilibria in a highly restricted system
spellingShingle A theoretical study on the simultaneous vapor-liquid and chemical equilibria in a highly restricted system
Molina, Matías José
BINARY MIXTURES
EQUATION OF STATE
CHEMICAL EQUILIBRIUM
VAPOR-LIQUID EQUILIBRIUM
title_short A theoretical study on the simultaneous vapor-liquid and chemical equilibria in a highly restricted system
title_full A theoretical study on the simultaneous vapor-liquid and chemical equilibria in a highly restricted system
title_fullStr A theoretical study on the simultaneous vapor-liquid and chemical equilibria in a highly restricted system
title_full_unstemmed A theoretical study on the simultaneous vapor-liquid and chemical equilibria in a highly restricted system
title_sort A theoretical study on the simultaneous vapor-liquid and chemical equilibria in a highly restricted system
dc.creator.none.fl_str_mv Molina, Matías José
Rodriguez Reartes, Sabrina Belen
Zabaloy, Marcelo Santiago
author Molina, Matías José
author_facet Molina, Matías José
Rodriguez Reartes, Sabrina Belen
Zabaloy, Marcelo Santiago
author_role author
author2 Rodriguez Reartes, Sabrina Belen
Zabaloy, Marcelo Santiago
author2_role author
author
dc.subject.none.fl_str_mv BINARY MIXTURES
EQUATION OF STATE
CHEMICAL EQUILIBRIUM
VAPOR-LIQUID EQUILIBRIUM
topic BINARY MIXTURES
EQUATION OF STATE
CHEMICAL EQUILIBRIUM
VAPOR-LIQUID EQUILIBRIUM
purl_subject.fl_str_mv https://purl.org/becyt/ford/2.4
https://purl.org/becyt/ford/2
dc.description.none.fl_txt_mv In this work, the isomerization reaction of n-butane (C4(2)) to isobutane (iC4(1)) in the absence of other components is studied with the help of a model, in a relatively wide pressure range, both, under single fluid phase conditions and under vapor-liquid equilibrium conditions. In this last case the phase and chemical equilibrium are solved simultaneously. This binary system was chosen, among other considerations, because of the low number of degrees of freedom that it has, according to the phase rule for reactive systems. Such high level of restriction leads to a peculiar behavior that provides interesting insights, in particular on the simultaneous chemical and phase equilibrium. The C4(2) + iC4(1) system is represented in this work by the Soave-Redlich-Kwong equation of state coupled to quadratic mixing rules with binary interaction parameters set to zero. The required computation algorithms were developed in this work. The computed fluid phase equilibrium of this reactive system is a single univariant vapor-liquid equilibrium line. Such line ends at the only reactive vapor-liquid critical point that the system has. Some reactive isochores (or isotherms) were also computed. The obtained computation results show that for this system the conversion can be changed, under certain conditions, just by modifying the overall density, while keeping the temperature and the pressure at constant values.
Fil: Molina, Matías José. 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: Rodriguez Reartes, Sabrina Belen. 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: Zabaloy, Marcelo Santiago. 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
description In this work, the isomerization reaction of n-butane (C4(2)) to isobutane (iC4(1)) in the absence of other components is studied with the help of a model, in a relatively wide pressure range, both, under single fluid phase conditions and under vapor-liquid equilibrium conditions. In this last case the phase and chemical equilibrium are solved simultaneously. This binary system was chosen, among other considerations, because of the low number of degrees of freedom that it has, according to the phase rule for reactive systems. Such high level of restriction leads to a peculiar behavior that provides interesting insights, in particular on the simultaneous chemical and phase equilibrium. The C4(2) + iC4(1) system is represented in this work by the Soave-Redlich-Kwong equation of state coupled to quadratic mixing rules with binary interaction parameters set to zero. The required computation algorithms were developed in this work. The computed fluid phase equilibrium of this reactive system is a single univariant vapor-liquid equilibrium line. Such line ends at the only reactive vapor-liquid critical point that the system has. Some reactive isochores (or isotherms) were also computed. The obtained computation results show that for this system the conversion can be changed, under certain conditions, just by modifying the overall density, while keeping the temperature and the pressure at constant values.
publishDate 2022
dc.date.none.fl_str_mv 2022-03
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/11336/204778
Molina, Matías José; Rodriguez Reartes, Sabrina Belen; Zabaloy, Marcelo Santiago; A theoretical study on the simultaneous vapor-liquid and chemical equilibria in a highly restricted system; Elsevier Science; Fluid Phase Equilibria; 557; 113439; 3-2022; 1-12
0378-3812
CONICET Digital
CONICET
url http://hdl.handle.net/11336/204778
identifier_str_mv Molina, Matías José; Rodriguez Reartes, Sabrina Belen; Zabaloy, Marcelo Santiago; A theoretical study on the simultaneous vapor-liquid and chemical equilibria in a highly restricted system; Elsevier Science; Fluid Phase Equilibria; 557; 113439; 3-2022; 1-12
0378-3812
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0378381222000644
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.fluid.2022.113439
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.format.none.fl_str_mv application/pdf
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 13.13397

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