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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/42016
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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 Técnicas2025-09-29T09:36:10Zoai: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:34982025-09-29 09:36:11.221CONICET 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 |
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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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13.070432 |