Calculation of critical endpoints and phase diagrams of highly asymmetrical binary mixtures

Autores
Sánchez, Francisco Adrián; Cismondi Duarte, Martín
Año de publicación
2023
Idioma
inglés
Tipo de recurso
documento de conferencia
Estado
versión publicada
Descripción
The determination of monovariant lines like critical and three-phase equilibrium curves in phase diagrams of binary mixtures plays a fundamental role in analyzing potential process conditions and assessing the qualitative and quantitative capabilities of thermodynamic models. In this regard, the automatic generation of global phase equilibrium diagrams (GPED) has become an invaluable analytical tool, enabling intelligent solutions to highly complex and nonlinear mathematical problems. In particular, it was mainly the software GPEC (Global Phase Equilibrium Calculations) and the publications describing its computation strategies and methods that made it possible for a large international community of researchers to use GPED’s as frequent tools in the application of equations of state to different problems.However, the original GPEC algorithm face challenges in resolving highly asymmetric mixtures, such as gases (CH4, C2H6, CO2, N2) in combination with heavy paraffins, vegetable oils, or even polymers, as well as electrolytic aqueous systems. These challenges manifest in convergence problems and floating point overflow. More specifically, the UCEP or “k point” located quite close to the pure gas critical point (phase behavior of type III or IV) frequently fails to be properly found and converged in this type of systems due to the low concentration of the solute in the critical phase.In this study, we present an innovative calculation methodology to address these challenges in highly asymmetric binary systems. Our approach builds upon the extension of existing algorithms, aiming to achieve an automatic generation of GPED that does not require manual intervention. The approach is based on the formulation of other phase equilibrium problems dealing with nearly pure phases. As a case study, we apply our methodology to analyze phase equilibrium transitions in industrially relevant systems, such as CO2 with heavy alkanes.
Fil: Sánchez, Francisco Adrián. 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
VI Iberoamerican Conference on Supercritical Fluids (PROSCIBA 2023)
Los Cocos, Córdoba
Argentina
Universidad Nacional de Cordoba
Universidad Nacional del Sur
Universidade de Coimbra
Universiad de Castilla La Mancha
Universidade Federal de Santa Catarina
Materia
ASYMMETRICAL BINARY MIXTURES
CRITICAL LINES
CRITICAL END POINTS
LLV
EOS
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:11336/246228
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Calculation of critical endpoints and phase diagrams of highly asymmetrical binary mixturesSánchez, Francisco AdriánCismondi Duarte, MartínASYMMETRICAL BINARY MIXTURESCRITICAL LINESCRITICAL END POINTSLLVEOShttps://purl.org/becyt/ford/2.4https://purl.org/becyt/ford/2The determination of monovariant lines like critical and three-phase equilibrium curves in phase diagrams of binary mixtures plays a fundamental role in analyzing potential process conditions and assessing the qualitative and quantitative capabilities of thermodynamic models. In this regard, the automatic generation of global phase equilibrium diagrams (GPED) has become an invaluable analytical tool, enabling intelligent solutions to highly complex and nonlinear mathematical problems. In particular, it was mainly the software GPEC (Global Phase Equilibrium Calculations) and the publications describing its computation strategies and methods that made it possible for a large international community of researchers to use GPED’s as frequent tools in the application of equations of state to different problems.However, the original GPEC algorithm face challenges in resolving highly asymmetric mixtures, such as gases (CH4, C2H6, CO2, N2) in combination with heavy paraffins, vegetable oils, or even polymers, as well as electrolytic aqueous systems. These challenges manifest in convergence problems and floating point overflow. More specifically, the UCEP or “k point” located quite close to the pure gas critical point (phase behavior of type III or IV) frequently fails to be properly found and converged in this type of systems due to the low concentration of the solute in the critical phase.In this study, we present an innovative calculation methodology to address these challenges in highly asymmetric binary systems. Our approach builds upon the extension of existing algorithms, aiming to achieve an automatic generation of GPED that does not require manual intervention. The approach is based on the formulation of other phase equilibrium problems dealing with nearly pure phases. As a case study, we apply our methodology to analyze phase equilibrium transitions in industrially relevant systems, such as CO2 with heavy alkanes.Fil: Sánchez, Francisco Adrián. 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; ArgentinaVI Iberoamerican Conference on Supercritical Fluids (PROSCIBA 2023)Los Cocos, CórdobaArgentinaUniversidad Nacional de CordobaUniversidad Nacional del SurUniversidade de CoimbraUniversiad de Castilla La ManchaUniversidade Federal de Santa CatarinaUniversidad Nacional de Córdoba2023info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/conferenceObjectConferenciaBookhttp://purl.org/coar/resource_type/c_5794info:ar-repo/semantics/documentoDeConferenciaapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/246228Calculation of critical endpoints and phase diagrams of highly asymmetrical binary mixtures; VI Iberoamerican Conference on Supercritical Fluids (PROSCIBA 2023); Los Cocos, Córdoba; Argentina; 2023; 213-214978-950-33-1775-4CONICET DigitalCONICETengInternacionalinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:51:03Zoai:ri.conicet.gov.ar:11336/246228instacron: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 09:51:03.512CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Calculation of critical endpoints and phase diagrams of highly asymmetrical binary mixtures
title Calculation of critical endpoints and phase diagrams of highly asymmetrical binary mixtures
spellingShingle Calculation of critical endpoints and phase diagrams of highly asymmetrical binary mixtures
Sánchez, Francisco Adrián
ASYMMETRICAL BINARY MIXTURES
CRITICAL LINES
CRITICAL END POINTS
LLV
EOS
title_short Calculation of critical endpoints and phase diagrams of highly asymmetrical binary mixtures
title_full Calculation of critical endpoints and phase diagrams of highly asymmetrical binary mixtures
title_fullStr Calculation of critical endpoints and phase diagrams of highly asymmetrical binary mixtures
title_full_unstemmed Calculation of critical endpoints and phase diagrams of highly asymmetrical binary mixtures
title_sort Calculation of critical endpoints and phase diagrams of highly asymmetrical binary mixtures
dc.creator.none.fl_str_mv Sánchez, Francisco Adrián
Cismondi Duarte, Martín
author Sánchez, Francisco Adrián
author_facet Sánchez, Francisco Adrián
Cismondi Duarte, Martín
author_role author
author2 Cismondi Duarte, Martín
author2_role author
dc.subject.none.fl_str_mv ASYMMETRICAL BINARY MIXTURES
CRITICAL LINES
CRITICAL END POINTS
LLV
EOS
topic ASYMMETRICAL BINARY MIXTURES
CRITICAL LINES
CRITICAL END POINTS
LLV
EOS
purl_subject.fl_str_mv https://purl.org/becyt/ford/2.4
https://purl.org/becyt/ford/2
dc.description.none.fl_txt_mv The determination of monovariant lines like critical and three-phase equilibrium curves in phase diagrams of binary mixtures plays a fundamental role in analyzing potential process conditions and assessing the qualitative and quantitative capabilities of thermodynamic models. In this regard, the automatic generation of global phase equilibrium diagrams (GPED) has become an invaluable analytical tool, enabling intelligent solutions to highly complex and nonlinear mathematical problems. In particular, it was mainly the software GPEC (Global Phase Equilibrium Calculations) and the publications describing its computation strategies and methods that made it possible for a large international community of researchers to use GPED’s as frequent tools in the application of equations of state to different problems.However, the original GPEC algorithm face challenges in resolving highly asymmetric mixtures, such as gases (CH4, C2H6, CO2, N2) in combination with heavy paraffins, vegetable oils, or even polymers, as well as electrolytic aqueous systems. These challenges manifest in convergence problems and floating point overflow. More specifically, the UCEP or “k point” located quite close to the pure gas critical point (phase behavior of type III or IV) frequently fails to be properly found and converged in this type of systems due to the low concentration of the solute in the critical phase.In this study, we present an innovative calculation methodology to address these challenges in highly asymmetric binary systems. Our approach builds upon the extension of existing algorithms, aiming to achieve an automatic generation of GPED that does not require manual intervention. The approach is based on the formulation of other phase equilibrium problems dealing with nearly pure phases. As a case study, we apply our methodology to analyze phase equilibrium transitions in industrially relevant systems, such as CO2 with heavy alkanes.
Fil: Sánchez, Francisco Adrián. 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
VI Iberoamerican Conference on Supercritical Fluids (PROSCIBA 2023)
Los Cocos, Córdoba
Argentina
Universidad Nacional de Cordoba
Universidad Nacional del Sur
Universidade de Coimbra
Universiad de Castilla La Mancha
Universidade Federal de Santa Catarina
description The determination of monovariant lines like critical and three-phase equilibrium curves in phase diagrams of binary mixtures plays a fundamental role in analyzing potential process conditions and assessing the qualitative and quantitative capabilities of thermodynamic models. In this regard, the automatic generation of global phase equilibrium diagrams (GPED) has become an invaluable analytical tool, enabling intelligent solutions to highly complex and nonlinear mathematical problems. In particular, it was mainly the software GPEC (Global Phase Equilibrium Calculations) and the publications describing its computation strategies and methods that made it possible for a large international community of researchers to use GPED’s as frequent tools in the application of equations of state to different problems.However, the original GPEC algorithm face challenges in resolving highly asymmetric mixtures, such as gases (CH4, C2H6, CO2, N2) in combination with heavy paraffins, vegetable oils, or even polymers, as well as electrolytic aqueous systems. These challenges manifest in convergence problems and floating point overflow. More specifically, the UCEP or “k point” located quite close to the pure gas critical point (phase behavior of type III or IV) frequently fails to be properly found and converged in this type of systems due to the low concentration of the solute in the critical phase.In this study, we present an innovative calculation methodology to address these challenges in highly asymmetric binary systems. Our approach builds upon the extension of existing algorithms, aiming to achieve an automatic generation of GPED that does not require manual intervention. The approach is based on the formulation of other phase equilibrium problems dealing with nearly pure phases. As a case study, we apply our methodology to analyze phase equilibrium transitions in industrially relevant systems, such as CO2 with heavy alkanes.
publishDate 2023
dc.date.none.fl_str_mv 2023
dc.type.none.fl_str_mv info:eu-repo/semantics/publishedVersion
info:eu-repo/semantics/conferenceObject
Conferencia
Book
http://purl.org/coar/resource_type/c_5794
info:ar-repo/semantics/documentoDeConferencia
status_str publishedVersion
format conferenceObject
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/246228
Calculation of critical endpoints and phase diagrams of highly asymmetrical binary mixtures; VI Iberoamerican Conference on Supercritical Fluids (PROSCIBA 2023); Los Cocos, Córdoba; Argentina; 2023; 213-214
978-950-33-1775-4
CONICET Digital
CONICET
url http://hdl.handle.net/11336/246228
identifier_str_mv Calculation of critical endpoints and phase diagrams of highly asymmetrical binary mixtures; VI Iberoamerican Conference on Supercritical Fluids (PROSCIBA 2023); Los Cocos, Córdoba; Argentina; 2023; 213-214
978-950-33-1775-4
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
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.coverage.none.fl_str_mv Internacional
dc.publisher.none.fl_str_mv Universidad Nacional de Córdoba
publisher.none.fl_str_mv Universidad Nacional de Córdoba
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
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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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