A Comprehensive Monte Carlo Model of the Grafting of Maleic Anhydride onto Polypropylene with Experimental Validation

Autores
Romero Pietrafesa, Tomás; Brandolin, Adriana; Sarmoria, Claudia; Asteasuain, Mariano
Año de publicación
2023
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
A Monte Carlo model is employed to investigate the grafting of maleic anhydride onto polypropylene using a peroxide initiator. The study aimed to develop a comprehensive model that considered a very detailed kinetic mechanism, including chain transfer to polymer, homopolymerization as well as several copolymer reactions. The relative importance of these reactions is evaluated using a sensitivity analysis, which identified homopolymerization, β-scission, chain grafting, and termination by disproportionation as the most influential reactions. The kinetic constants of these reactions are tuned to fit reported experimental data using the Surface Response Method. The model considers a pseudo-homogeneous reaction medium and predicts average molecular weights, degree of grafting, molecular weight distribution, and grafting distribution. Furthermore, model simulations provided useful information about the impact of initial concentrations of reactants and reaction time on the molecular properties of the grafted polymer.
Fil: Romero Pietrafesa, Tomás. 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 del Sur. Departamento 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: 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. Universidad Nacional del Sur. Departamento de Ingeniería Química; Argentina
Fil: Asteasuain, Mariano. Universidad Nacional del Sur. Departamento de Ingeniería Química; Argentina. 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
COPOLYMER
GRAFT
MALEIC ANHYDRIDE
MODEL
MONTE CARLO
POLYPROPYLENE
RESPONSE SURFACE METHOD
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:11336/219031
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/219031
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling A Comprehensive Monte Carlo Model of the Grafting of Maleic Anhydride onto Polypropylene with Experimental ValidationRomero Pietrafesa, TomásBrandolin, AdrianaSarmoria, ClaudiaAsteasuain, MarianoCOPOLYMERGRAFTMALEIC ANHYDRIDEMODELMONTE CARLOPOLYPROPYLENERESPONSE SURFACE METHODhttps://purl.org/becyt/ford/2.4https://purl.org/becyt/ford/2A Monte Carlo model is employed to investigate the grafting of maleic anhydride onto polypropylene using a peroxide initiator. The study aimed to develop a comprehensive model that considered a very detailed kinetic mechanism, including chain transfer to polymer, homopolymerization as well as several copolymer reactions. The relative importance of these reactions is evaluated using a sensitivity analysis, which identified homopolymerization, β-scission, chain grafting, and termination by disproportionation as the most influential reactions. The kinetic constants of these reactions are tuned to fit reported experimental data using the Surface Response Method. The model considers a pseudo-homogeneous reaction medium and predicts average molecular weights, degree of grafting, molecular weight distribution, and grafting distribution. Furthermore, model simulations provided useful information about the impact of initial concentrations of reactants and reaction time on the molecular properties of the grafted polymer.Fil: Romero Pietrafesa, Tomás. 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 del Sur. Departamento 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: 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. Universidad Nacional del Sur. Departamento de Ingeniería Química; ArgentinaFil: Asteasuain, Mariano. Universidad Nacional del Sur. Departamento de Ingeniería Química; Argentina. 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 Verlag2023-06info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/219031Romero Pietrafesa, Tomás; Brandolin, Adriana; Sarmoria, Claudia; Asteasuain, Mariano; A Comprehensive Monte Carlo Model of the Grafting of Maleic Anhydride onto Polypropylene with Experimental Validation; Wiley VCH Verlag; Macromolecular Theory And Simulations; 32; 5; 6-2023; 1-311022-1344CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1002/mats.202300018info:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/10.1002/mats.202300018info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:29:22Zoai:ri.conicet.gov.ar:11336/219031instacron: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 11:29:23.03CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv A Comprehensive Monte Carlo Model of the Grafting of Maleic Anhydride onto Polypropylene with Experimental Validation
title A Comprehensive Monte Carlo Model of the Grafting of Maleic Anhydride onto Polypropylene with Experimental Validation
spellingShingle A Comprehensive Monte Carlo Model of the Grafting of Maleic Anhydride onto Polypropylene with Experimental Validation
Romero Pietrafesa, Tomás
COPOLYMER
GRAFT
MALEIC ANHYDRIDE
MODEL
MONTE CARLO
POLYPROPYLENE
RESPONSE SURFACE METHOD
title_short A Comprehensive Monte Carlo Model of the Grafting of Maleic Anhydride onto Polypropylene with Experimental Validation
title_full A Comprehensive Monte Carlo Model of the Grafting of Maleic Anhydride onto Polypropylene with Experimental Validation
title_fullStr A Comprehensive Monte Carlo Model of the Grafting of Maleic Anhydride onto Polypropylene with Experimental Validation
title_full_unstemmed A Comprehensive Monte Carlo Model of the Grafting of Maleic Anhydride onto Polypropylene with Experimental Validation
title_sort A Comprehensive Monte Carlo Model of the Grafting of Maleic Anhydride onto Polypropylene with Experimental Validation
dc.creator.none.fl_str_mv Romero Pietrafesa, Tomás
Brandolin, Adriana
Sarmoria, Claudia
Asteasuain, Mariano
author Romero Pietrafesa, Tomás
author_facet Romero Pietrafesa, Tomás
Brandolin, Adriana
Sarmoria, Claudia
Asteasuain, Mariano
author_role author
author2 Brandolin, Adriana
Sarmoria, Claudia
Asteasuain, Mariano
author2_role author
author
author
dc.subject.none.fl_str_mv COPOLYMER
GRAFT
MALEIC ANHYDRIDE
MODEL
MONTE CARLO
POLYPROPYLENE
RESPONSE SURFACE METHOD
topic COPOLYMER
GRAFT
MALEIC ANHYDRIDE
MODEL
MONTE CARLO
POLYPROPYLENE
RESPONSE SURFACE METHOD
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 Monte Carlo model is employed to investigate the grafting of maleic anhydride onto polypropylene using a peroxide initiator. The study aimed to develop a comprehensive model that considered a very detailed kinetic mechanism, including chain transfer to polymer, homopolymerization as well as several copolymer reactions. The relative importance of these reactions is evaluated using a sensitivity analysis, which identified homopolymerization, β-scission, chain grafting, and termination by disproportionation as the most influential reactions. The kinetic constants of these reactions are tuned to fit reported experimental data using the Surface Response Method. The model considers a pseudo-homogeneous reaction medium and predicts average molecular weights, degree of grafting, molecular weight distribution, and grafting distribution. Furthermore, model simulations provided useful information about the impact of initial concentrations of reactants and reaction time on the molecular properties of the grafted polymer.
Fil: Romero Pietrafesa, Tomás. 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 del Sur. Departamento 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: 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. Universidad Nacional del Sur. Departamento de Ingeniería Química; Argentina
Fil: Asteasuain, Mariano. Universidad Nacional del Sur. Departamento de Ingeniería Química; Argentina. 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 Monte Carlo model is employed to investigate the grafting of maleic anhydride onto polypropylene using a peroxide initiator. The study aimed to develop a comprehensive model that considered a very detailed kinetic mechanism, including chain transfer to polymer, homopolymerization as well as several copolymer reactions. The relative importance of these reactions is evaluated using a sensitivity analysis, which identified homopolymerization, β-scission, chain grafting, and termination by disproportionation as the most influential reactions. The kinetic constants of these reactions are tuned to fit reported experimental data using the Surface Response Method. The model considers a pseudo-homogeneous reaction medium and predicts average molecular weights, degree of grafting, molecular weight distribution, and grafting distribution. Furthermore, model simulations provided useful information about the impact of initial concentrations of reactants and reaction time on the molecular properties of the grafted polymer.
publishDate 2023
dc.date.none.fl_str_mv 2023-06
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/11336/219031
Romero Pietrafesa, Tomás; Brandolin, Adriana; Sarmoria, Claudia; Asteasuain, Mariano; A Comprehensive Monte Carlo Model of the Grafting of Maleic Anhydride onto Polypropylene with Experimental Validation; Wiley VCH Verlag; Macromolecular Theory And Simulations; 32; 5; 6-2023; 1-31
1022-1344
CONICET Digital
CONICET
url http://hdl.handle.net/11336/219031
identifier_str_mv Romero Pietrafesa, Tomás; Brandolin, Adriana; Sarmoria, Claudia; Asteasuain, Mariano; A Comprehensive Monte Carlo Model of the Grafting of Maleic Anhydride onto Polypropylene with Experimental Validation; Wiley VCH Verlag; Macromolecular Theory And Simulations; 32; 5; 6-2023; 1-31
1022-1344
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/mats.202300018
info:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/10.1002/mats.202300018
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 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_ 1846781878880698368
score 12.982451

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