Global phase equilibrium calculations: Critical lines, critical end points and liquid–liquid–vapour equilibrium in binary mixtures

Autores
Cismondi Duarte, Martín; Michelsen, Michael L.
Año de publicación
2006
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
A general strategy for global phase equilibrium calculations (GPEC) in binary mixtures is presented in this work along with specific methods for calculation of the different parts involved. A Newton procedure using composition, temperature and volume as independent variables is used for calculation of critical lines. Each calculated point is analysed for stability by means of the tangent plane distance, and the occurrence of an unstable point is used to determine a critical endpoint (CEP). The critical endpoint, in turn, is used as the starting point for constructing the three-phase line. The equations for the critical endpoint, as well as for points on the three-phase line, are also solved using Newton's method with temperature, molar volume and composition as the independent variables. The different calculations are integrated into a general procedure that allows us to automatically trace critical lines, critical endpoints and three-phase lines for binary mixtures with phase diagrams of types from I to V without advance knowledge of the type of phase diagram. The procedure requires a thermodynamic model in the form of a pressure-explicit EOS but is not specific to a particular equation of state.
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
Fil: Michelsen, Michael L.. Technical University of Denmark; Dinamarca
Materia
Calculation
Critical Lines
Critical End Points
Llv
Binary Mixtures
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:11336/39013
Acceder
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spelling Global phase equilibrium calculations: Critical lines, critical end points and liquid–liquid–vapour equilibrium in binary mixturesCismondi Duarte, MartínMichelsen, Michael L.CalculationCritical LinesCritical End PointsLlvBinary MixturesEoshttps://purl.org/becyt/ford/2.4https://purl.org/becyt/ford/2A general strategy for global phase equilibrium calculations (GPEC) in binary mixtures is presented in this work along with specific methods for calculation of the different parts involved. A Newton procedure using composition, temperature and volume as independent variables is used for calculation of critical lines. Each calculated point is analysed for stability by means of the tangent plane distance, and the occurrence of an unstable point is used to determine a critical endpoint (CEP). The critical endpoint, in turn, is used as the starting point for constructing the three-phase line. The equations for the critical endpoint, as well as for points on the three-phase line, are also solved using Newton's method with temperature, molar volume and composition as the independent variables. The different calculations are integrated into a general procedure that allows us to automatically trace critical lines, critical endpoints and three-phase lines for binary mixtures with phase diagrams of types from I to V without advance knowledge of the type of phase diagram. The procedure requires a thermodynamic model in the form of a pressure-explicit EOS but is not specific to a particular equation of state.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; ArgentinaFil: Michelsen, Michael L.. Technical University of Denmark; DinamarcaElsevier2006-04-18info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/39013Cismondi Duarte, Martín; Michelsen, Michael L.; Global phase equilibrium calculations: Critical lines, critical end points and liquid–liquid–vapour equilibrium in binary mixtures; Elsevier; Journal of Supercritical Fluids; 39; 3; 18-4-2006; 287-2950896-8446CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/j.supflu.2006.03.011info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0896844606000908#!info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T15:12:48Zoai:ri.conicet.gov.ar:11336/39013instacron: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:34982025-10-15 15:12:49.058CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Global phase equilibrium calculations: Critical lines, critical end points and liquid–liquid–vapour equilibrium in binary mixtures
title Global phase equilibrium calculations: Critical lines, critical end points and liquid–liquid–vapour equilibrium in binary mixtures
spellingShingle Global phase equilibrium calculations: Critical lines, critical end points and liquid–liquid–vapour equilibrium in binary mixtures
Cismondi Duarte, Martín
Calculation
Critical Lines
Critical End Points
Llv
Binary Mixtures
Eos
title_short Global phase equilibrium calculations: Critical lines, critical end points and liquid–liquid–vapour equilibrium in binary mixtures
title_full Global phase equilibrium calculations: Critical lines, critical end points and liquid–liquid–vapour equilibrium in binary mixtures
title_fullStr Global phase equilibrium calculations: Critical lines, critical end points and liquid–liquid–vapour equilibrium in binary mixtures
title_full_unstemmed Global phase equilibrium calculations: Critical lines, critical end points and liquid–liquid–vapour equilibrium in binary mixtures
title_sort Global phase equilibrium calculations: Critical lines, critical end points and liquid–liquid–vapour equilibrium in binary mixtures
dc.creator.none.fl_str_mv Cismondi Duarte, Martín
Michelsen, Michael L.
author Cismondi Duarte, Martín
author_facet Cismondi Duarte, Martín
Michelsen, Michael L.
author_role author
author2 Michelsen, Michael L.
author2_role author
dc.subject.none.fl_str_mv Calculation
Critical Lines
Critical End Points
Llv
Binary Mixtures
Eos
topic Calculation
Critical Lines
Critical End Points
Llv
Binary Mixtures
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 A general strategy for global phase equilibrium calculations (GPEC) in binary mixtures is presented in this work along with specific methods for calculation of the different parts involved. A Newton procedure using composition, temperature and volume as independent variables is used for calculation of critical lines. Each calculated point is analysed for stability by means of the tangent plane distance, and the occurrence of an unstable point is used to determine a critical endpoint (CEP). The critical endpoint, in turn, is used as the starting point for constructing the three-phase line. The equations for the critical endpoint, as well as for points on the three-phase line, are also solved using Newton's method with temperature, molar volume and composition as the independent variables. The different calculations are integrated into a general procedure that allows us to automatically trace critical lines, critical endpoints and three-phase lines for binary mixtures with phase diagrams of types from I to V without advance knowledge of the type of phase diagram. The procedure requires a thermodynamic model in the form of a pressure-explicit EOS but is not specific to a particular equation of state.
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
Fil: Michelsen, Michael L.. Technical University of Denmark; Dinamarca
description A general strategy for global phase equilibrium calculations (GPEC) in binary mixtures is presented in this work along with specific methods for calculation of the different parts involved. A Newton procedure using composition, temperature and volume as independent variables is used for calculation of critical lines. Each calculated point is analysed for stability by means of the tangent plane distance, and the occurrence of an unstable point is used to determine a critical endpoint (CEP). The critical endpoint, in turn, is used as the starting point for constructing the three-phase line. The equations for the critical endpoint, as well as for points on the three-phase line, are also solved using Newton's method with temperature, molar volume and composition as the independent variables. The different calculations are integrated into a general procedure that allows us to automatically trace critical lines, critical endpoints and three-phase lines for binary mixtures with phase diagrams of types from I to V without advance knowledge of the type of phase diagram. The procedure requires a thermodynamic model in the form of a pressure-explicit EOS but is not specific to a particular equation of state.
publishDate 2006
dc.date.none.fl_str_mv 2006-04-18
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/11336/39013
Cismondi Duarte, Martín; Michelsen, Michael L.; Global phase equilibrium calculations: Critical lines, critical end points and liquid–liquid–vapour equilibrium in binary mixtures; Elsevier; Journal of Supercritical Fluids; 39; 3; 18-4-2006; 287-295
0896-8446
CONICET Digital
CONICET
url http://hdl.handle.net/11336/39013
identifier_str_mv Cismondi Duarte, Martín; Michelsen, Michael L.; Global phase equilibrium calculations: Critical lines, critical end points and liquid–liquid–vapour equilibrium in binary mixtures; Elsevier; Journal of Supercritical Fluids; 39; 3; 18-4-2006; 287-295
0896-8446
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/j.supflu.2006.03.011
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0896844606000908#!
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 Elsevier
publisher.none.fl_str_mv Elsevier
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 13.22299

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