Automated Generation of Phase Diagrams for Binary Systems with Azeotropic Behavior

Autores
Cismondi Duarte, Martín; Michelsen, Michael; Zabaloy, Marcelo Santiago
Año de publicación
2008
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In this work, we propose a computational strategy and methods for the automated calculation of complete loci of homogeneous azeotropy of binary mixtures and the related Pxy and Txy diagrams for models of the equation-of-state (EOS) type. The strategy consists of first finding the system's azeotropic end points (AEPs). These can exist on vapor-liquid (VL) critical lines (CAEPs), on liquid-liquid-vapor (LLV) lines (HAEPs), and on pure-compound vapor pressure lines (PAEPs). Next, for the chosen binary system, we generate one or two azeotropic lines. Each of these lines has, as its starting point, one of the previously identified AEPs. We calculate the azeotropic lines using a numerical continuation method that solves the nonlinear azeotropic system of equations under a range of conditions and efficiently tracks entire azeotropic curves. We have integrated our strategy for calculating azeotropic lines into a general algorithm for the single-run computation of binary global phase equilibrium diagrams (GPEDs). GPEDs are defined by pure-compound, critical, LLV, and azeotropic lines. We implemented this general algorithm in the computer program GPEC (Global Phase Equilibrium Calculations), which makes it possible to evaluate, at a glance, the behavior of a given model-parameter values combination, for a chosen model and binary system.
Fil: Cismondi Duarte, Martín. 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. Universidad Nacional de Córdoba; Argentina
Fil: Michelsen, Michael. Technical University of Denmark; Dinamarca
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
Equations of State
Phase Diagrams
Azeotropy
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:11336/42016
Acceder
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spelling Automated Generation of Phase Diagrams for Binary Systems with Azeotropic BehaviorCismondi Duarte, MartínMichelsen, MichaelZabaloy, Marcelo SantiagoEquations of StatePhase DiagramsAzeotropyhttps://purl.org/becyt/ford/2.4https://purl.org/becyt/ford/2In this work, we propose a computational strategy and methods for the automated calculation of complete loci of homogeneous azeotropy of binary mixtures and the related Pxy and Txy diagrams for models of the equation-of-state (EOS) type. The strategy consists of first finding the system's azeotropic end points (AEPs). These can exist on vapor-liquid (VL) critical lines (CAEPs), on liquid-liquid-vapor (LLV) lines (HAEPs), and on pure-compound vapor pressure lines (PAEPs). Next, for the chosen binary system, we generate one or two azeotropic lines. Each of these lines has, as its starting point, one of the previously identified AEPs. We calculate the azeotropic lines using a numerical continuation method that solves the nonlinear azeotropic system of equations under a range of conditions and efficiently tracks entire azeotropic curves. We have integrated our strategy for calculating azeotropic lines into a general algorithm for the single-run computation of binary global phase equilibrium diagrams (GPEDs). GPEDs are defined by pure-compound, critical, LLV, and azeotropic lines. We implemented this general algorithm in the computer program GPEC (Global Phase Equilibrium Calculations), which makes it possible to evaluate, at a glance, the behavior of a given model-parameter values combination, for a chosen model and binary system.Fil: Cismondi Duarte, Martín. 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. Universidad Nacional de Córdoba; ArgentinaFil: Michelsen, Michael. Technical University of Denmark; DinamarcaFil: 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; ArgentinaAmerican Chemical Society2008-12info: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/11336/42016Cismondi Duarte, Martín; Michelsen, Michael; Zabaloy, Marcelo Santiago; Automated Generation of Phase Diagrams for Binary Systems with Azeotropic Behavior; American Chemical Society; Industrial & Engineering Chemical Research; 47; 23; 12-2008; 9728-97430888-5885CONICET DigitalCONICETenginfo:eu-repo/semantics/reference/url/http://hdl.handle.net/11336/79070info:eu-repo/semantics/altIdentifier/doi/10.1021/ie8002914info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/abs/10.1021/ie8002914info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:04:15Zoai:ri.conicet.gov.ar:11336/42016instacron: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:34982025-10-22 11:04:16.143CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Automated Generation of Phase Diagrams for Binary Systems with Azeotropic Behavior
title Automated Generation of Phase Diagrams for Binary Systems with Azeotropic Behavior
spellingShingle Automated Generation of Phase Diagrams for Binary Systems with Azeotropic Behavior
Cismondi Duarte, Martín
Equations of State
Phase Diagrams
Azeotropy
title_short Automated Generation of Phase Diagrams for Binary Systems with Azeotropic Behavior
title_full Automated Generation of Phase Diagrams for Binary Systems with Azeotropic Behavior
title_fullStr Automated Generation of Phase Diagrams for Binary Systems with Azeotropic Behavior
title_full_unstemmed Automated Generation of Phase Diagrams for Binary Systems with Azeotropic Behavior
title_sort Automated Generation of Phase Diagrams for Binary Systems with Azeotropic Behavior
dc.creator.none.fl_str_mv Cismondi Duarte, Martín
Michelsen, Michael
Zabaloy, Marcelo Santiago
author Cismondi Duarte, Martín
author_facet Cismondi Duarte, Martín
Michelsen, Michael
Zabaloy, Marcelo Santiago
author_role author
author2 Michelsen, Michael
Zabaloy, Marcelo Santiago
author2_role author
author
dc.subject.none.fl_str_mv Equations of State
Phase Diagrams
Azeotropy
topic Equations of State
Phase Diagrams
Azeotropy
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, we propose a computational strategy and methods for the automated calculation of complete loci of homogeneous azeotropy of binary mixtures and the related Pxy and Txy diagrams for models of the equation-of-state (EOS) type. The strategy consists of first finding the system's azeotropic end points (AEPs). These can exist on vapor-liquid (VL) critical lines (CAEPs), on liquid-liquid-vapor (LLV) lines (HAEPs), and on pure-compound vapor pressure lines (PAEPs). Next, for the chosen binary system, we generate one or two azeotropic lines. Each of these lines has, as its starting point, one of the previously identified AEPs. We calculate the azeotropic lines using a numerical continuation method that solves the nonlinear azeotropic system of equations under a range of conditions and efficiently tracks entire azeotropic curves. We have integrated our strategy for calculating azeotropic lines into a general algorithm for the single-run computation of binary global phase equilibrium diagrams (GPEDs). GPEDs are defined by pure-compound, critical, LLV, and azeotropic lines. We implemented this general algorithm in the computer program GPEC (Global Phase Equilibrium Calculations), which makes it possible to evaluate, at a glance, the behavior of a given model-parameter values combination, for a chosen model and binary system.
Fil: Cismondi Duarte, Martín. 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. Universidad Nacional de Córdoba; Argentina
Fil: Michelsen, Michael. Technical University of Denmark; Dinamarca
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, we propose a computational strategy and methods for the automated calculation of complete loci of homogeneous azeotropy of binary mixtures and the related Pxy and Txy diagrams for models of the equation-of-state (EOS) type. The strategy consists of first finding the system's azeotropic end points (AEPs). These can exist on vapor-liquid (VL) critical lines (CAEPs), on liquid-liquid-vapor (LLV) lines (HAEPs), and on pure-compound vapor pressure lines (PAEPs). Next, for the chosen binary system, we generate one or two azeotropic lines. Each of these lines has, as its starting point, one of the previously identified AEPs. We calculate the azeotropic lines using a numerical continuation method that solves the nonlinear azeotropic system of equations under a range of conditions and efficiently tracks entire azeotropic curves. We have integrated our strategy for calculating azeotropic lines into a general algorithm for the single-run computation of binary global phase equilibrium diagrams (GPEDs). GPEDs are defined by pure-compound, critical, LLV, and azeotropic lines. We implemented this general algorithm in the computer program GPEC (Global Phase Equilibrium Calculations), which makes it possible to evaluate, at a glance, the behavior of a given model-parameter values combination, for a chosen model and binary system.
publishDate 2008
dc.date.none.fl_str_mv 2008-12
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/11336/42016
Cismondi Duarte, Martín; Michelsen, Michael; Zabaloy, Marcelo Santiago; Automated Generation of Phase Diagrams for Binary Systems with Azeotropic Behavior; American Chemical Society; Industrial & Engineering Chemical Research; 47; 23; 12-2008; 9728-9743
0888-5885
CONICET Digital
CONICET
url http://hdl.handle.net/11336/42016
identifier_str_mv Cismondi Duarte, Martín; Michelsen, Michael; Zabaloy, Marcelo Santiago; Automated Generation of Phase Diagrams for Binary Systems with Azeotropic Behavior; American Chemical Society; Industrial & Engineering Chemical Research; 47; 23; 12-2008; 9728-9743
0888-5885
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/reference/url/http://hdl.handle.net/11336/79070
info:eu-repo/semantics/altIdentifier/doi/10.1021/ie8002914
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/abs/10.1021/ie8002914
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
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 12.982451

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