Modeling of RAFT polymerization using probability generating functions: Detailed prediction of full molecular weight distributions and sensitivity analysis

Autores
Fortunatti, Cecilia; Sarmoria, Claudia; Brandolin, Adriana; Asteasuain, Mariano
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
A mathematical model of RAFT polymerization processes is presented capable of predicting the full molecular weight distribution (MWD) through the use of probability generating functions (pgf). The bivariate distribution of the intermediate RAFT species is calculated. The model is able to work with the three kinetic mechanisms currently under discussion for explaining the observed behavior of this type of polymerization. For comparison purposes, the population balances are also solved by direct integration of the resulting equations. The results show that the pgf technique allows obtaining accurate solutions with very small computational times for systems of any average molecular weight. Spurious oscillations observed in the high molecular weight tail of the MWD can be easily disregarded. A sensitivity analysis over several of the kinetic constants is also performed, showing the effects of changing their values over several orders of magnitude. This analysis aims to showcase the enormous potential of the pgf technique for modeling and optimization of complex polymerization kinetics.
Fil: Fortunatti, Cecilia. 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: Sarmoria, Claudia. 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: Brandolin, Adriana. 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: Asteasuain, Mariano. 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
Raft
Mwd
Pgf
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:11336/25962
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Modeling of RAFT polymerization using probability generating functions: Detailed prediction of full molecular weight distributions and sensitivity analysisFortunatti, CeciliaSarmoria, ClaudiaBrandolin, AdrianaAsteasuain, MarianoRaftMwdPgfhttps://purl.org/becyt/ford/2.4https://purl.org/becyt/ford/2A mathematical model of RAFT polymerization processes is presented capable of predicting the full molecular weight distribution (MWD) through the use of probability generating functions (pgf). The bivariate distribution of the intermediate RAFT species is calculated. The model is able to work with the three kinetic mechanisms currently under discussion for explaining the observed behavior of this type of polymerization. For comparison purposes, the population balances are also solved by direct integration of the resulting equations. The results show that the pgf technique allows obtaining accurate solutions with very small computational times for systems of any average molecular weight. Spurious oscillations observed in the high molecular weight tail of the MWD can be easily disregarded. A sensitivity analysis over several of the kinetic constants is also performed, showing the effects of changing their values over several orders of magnitude. This analysis aims to showcase the enormous potential of the pgf technique for modeling and optimization of complex polymerization kinetics.Fil: Fortunatti, Cecilia. 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: Sarmoria, Claudia. 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: Brandolin, Adriana. 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: Asteasuain, Mariano. 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; ArgentinaWiley VCH Verlag2014-08-06info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/25962Fortunatti, Cecilia; Sarmoria, Claudia; Brandolin, Adriana; Asteasuain, Mariano; Modeling of RAFT polymerization using probability generating functions: Detailed prediction of full molecular weight distributions and sensitivity analysis; Wiley VCH Verlag; Macromolecular Reaction Engineering; 8; 12; 6-8-2014; 781-7951862-832X1862-8338CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1002/mren.201400020info:eu-repo/semantics/altIdentifier/url/http://onlinelibrary.wiley.com/doi/10.1002/mren.201400020/abstractinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:05:49Zoai:ri.conicet.gov.ar:11336/25962instacron: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 10:05:49.915CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Modeling of RAFT polymerization using probability generating functions: Detailed prediction of full molecular weight distributions and sensitivity analysis
title Modeling of RAFT polymerization using probability generating functions: Detailed prediction of full molecular weight distributions and sensitivity analysis
spellingShingle Modeling of RAFT polymerization using probability generating functions: Detailed prediction of full molecular weight distributions and sensitivity analysis
Fortunatti, Cecilia
Raft
Mwd
Pgf
title_short Modeling of RAFT polymerization using probability generating functions: Detailed prediction of full molecular weight distributions and sensitivity analysis
title_full Modeling of RAFT polymerization using probability generating functions: Detailed prediction of full molecular weight distributions and sensitivity analysis
title_fullStr Modeling of RAFT polymerization using probability generating functions: Detailed prediction of full molecular weight distributions and sensitivity analysis
title_full_unstemmed Modeling of RAFT polymerization using probability generating functions: Detailed prediction of full molecular weight distributions and sensitivity analysis
title_sort Modeling of RAFT polymerization using probability generating functions: Detailed prediction of full molecular weight distributions and sensitivity analysis
dc.creator.none.fl_str_mv Fortunatti, Cecilia
Sarmoria, Claudia
Brandolin, Adriana
Asteasuain, Mariano
author Fortunatti, Cecilia
author_facet Fortunatti, Cecilia
Sarmoria, Claudia
Brandolin, Adriana
Asteasuain, Mariano
author_role author
author2 Sarmoria, Claudia
Brandolin, Adriana
Asteasuain, Mariano
author2_role author
author
author
dc.subject.none.fl_str_mv Raft
Mwd
Pgf
topic Raft
Mwd
Pgf
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 mathematical model of RAFT polymerization processes is presented capable of predicting the full molecular weight distribution (MWD) through the use of probability generating functions (pgf). The bivariate distribution of the intermediate RAFT species is calculated. The model is able to work with the three kinetic mechanisms currently under discussion for explaining the observed behavior of this type of polymerization. For comparison purposes, the population balances are also solved by direct integration of the resulting equations. The results show that the pgf technique allows obtaining accurate solutions with very small computational times for systems of any average molecular weight. Spurious oscillations observed in the high molecular weight tail of the MWD can be easily disregarded. A sensitivity analysis over several of the kinetic constants is also performed, showing the effects of changing their values over several orders of magnitude. This analysis aims to showcase the enormous potential of the pgf technique for modeling and optimization of complex polymerization kinetics.
Fil: Fortunatti, Cecilia. 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: Sarmoria, Claudia. 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: Brandolin, Adriana. 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: Asteasuain, Mariano. 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 A mathematical model of RAFT polymerization processes is presented capable of predicting the full molecular weight distribution (MWD) through the use of probability generating functions (pgf). The bivariate distribution of the intermediate RAFT species is calculated. The model is able to work with the three kinetic mechanisms currently under discussion for explaining the observed behavior of this type of polymerization. For comparison purposes, the population balances are also solved by direct integration of the resulting equations. The results show that the pgf technique allows obtaining accurate solutions with very small computational times for systems of any average molecular weight. Spurious oscillations observed in the high molecular weight tail of the MWD can be easily disregarded. A sensitivity analysis over several of the kinetic constants is also performed, showing the effects of changing their values over several orders of magnitude. This analysis aims to showcase the enormous potential of the pgf technique for modeling and optimization of complex polymerization kinetics.
publishDate 2014
dc.date.none.fl_str_mv 2014-08-06
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/11336/25962
Fortunatti, Cecilia; Sarmoria, Claudia; Brandolin, Adriana; Asteasuain, Mariano; Modeling of RAFT polymerization using probability generating functions: Detailed prediction of full molecular weight distributions and sensitivity analysis; Wiley VCH Verlag; Macromolecular Reaction Engineering; 8; 12; 6-8-2014; 781-795
1862-832X
1862-8338
CONICET Digital
CONICET
url http://hdl.handle.net/11336/25962
identifier_str_mv Fortunatti, Cecilia; Sarmoria, Claudia; Brandolin, Adriana; Asteasuain, Mariano; Modeling of RAFT polymerization using probability generating functions: Detailed prediction of full molecular weight distributions and sensitivity analysis; Wiley VCH Verlag; Macromolecular Reaction Engineering; 8; 12; 6-8-2014; 781-795
1862-832X
1862-8338
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1002/mren.201400020
info:eu-repo/semantics/altIdentifier/url/http://onlinelibrary.wiley.com/doi/10.1002/mren.201400020/abstract
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
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Wiley VCH Verlag
publisher.none.fl_str_mv Wiley VCH Verlag
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
_version_ 1844613898902175744
score 13.070432

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