Mathematical Model for the Bulk Polymerization of Styrene Chemically Initiated by Sequential and Total Decomposition of the Symmetrical Cyclic Trifunctional Initiator Diethyl Keton...

Autores
Berkenwald, Emilio; Spies, Cecilia Andrea; Morales, Graciela; Estenoz, Diana Alejandra
Año de publicación
2015
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
This work experimentally and theoretically investigates the use of the symmetrical cyclic trifunctional initiator diethyl ketone triperoxide (DEKTP) in the bulk polymerization of styrene (St). The study focused on temperatures of 150 to 200°C, considering chemical initiation by both sequential and total decomposition reactions. The experimental work consisted of a series of isothermal batch polymerizations at higher temperatures, 150 and 200°C, with an initiator concentration of 0.01 mol/L. The mathematical model is based on a kinetic mechanism that includes thermal and chemical initiation (both sequential and total decomposition reactions), propagation, transfer to monomer, termination by combination and re-initiation reactions. Experimental and theoretical results show that the decomposition mechanism of the initiator is modified by the reaction temperature and can be modeled as a set of two parallel reactions with different temperature dependences. The developed mathematical model simulates the bulk polymerization of St in the presence of DEKTP for a wide temperature range (120–200°C). It was found that due to these two decomposition mechanisms, the system may behave as a “dead-end” polymerization system above a certain temperature, yielding low molecular weights and a limiting conversion value. Simulation results indicate the value of this temperature to be about 185°C.
Fil: Berkenwald, Emilio. Instituto Tecnologico de Buenos Aires; Argentina
Fil: Spies, Cecilia Andrea. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Santa Fe. Instituto de Desarrollo Tecnológico para la Industria Química (i); Argentina
Fil: Morales, Graciela. Centro de Investigación en Química Aplicada; México
Fil: Estenoz, Diana Alejandra. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Santa Fe. Instituto de Desarrollo Tecnológico Para la Industria Química (i); Argentina. Instituto Tecnologico de Buenos Aires; Argentina
Materia
Polystyrene
Mathematical Modelling
Diethyl Ketone Triperoxide
Molecular Structure
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:11336/10054
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/10054
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Mathematical Model for the Bulk Polymerization of Styrene Chemically Initiated by Sequential and Total Decomposition of the Symmetrical Cyclic Trifunctional Initiator Diethyl Ketone TriperoxideBerkenwald, EmilioSpies, Cecilia AndreaMorales, GracielaEstenoz, Diana AlejandraPolystyreneMathematical ModellingDiethyl Ketone TriperoxideMolecular Structurehttps://purl.org/becyt/ford/2.4https://purl.org/becyt/ford/2This work experimentally and theoretically investigates the use of the symmetrical cyclic trifunctional initiator diethyl ketone triperoxide (DEKTP) in the bulk polymerization of styrene (St). The study focused on temperatures of 150 to 200°C, considering chemical initiation by both sequential and total decomposition reactions. The experimental work consisted of a series of isothermal batch polymerizations at higher temperatures, 150 and 200°C, with an initiator concentration of 0.01 mol/L. The mathematical model is based on a kinetic mechanism that includes thermal and chemical initiation (both sequential and total decomposition reactions), propagation, transfer to monomer, termination by combination and re-initiation reactions. Experimental and theoretical results show that the decomposition mechanism of the initiator is modified by the reaction temperature and can be modeled as a set of two parallel reactions with different temperature dependences. The developed mathematical model simulates the bulk polymerization of St in the presence of DEKTP for a wide temperature range (120–200°C). It was found that due to these two decomposition mechanisms, the system may behave as a “dead-end” polymerization system above a certain temperature, yielding low molecular weights and a limiting conversion value. Simulation results indicate the value of this temperature to be about 185°C.Fil: Berkenwald, Emilio. Instituto Tecnologico de Buenos Aires; ArgentinaFil: Spies, Cecilia Andrea. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Santa Fe. Instituto de Desarrollo Tecnológico para la Industria Química (i); ArgentinaFil: Morales, Graciela. Centro de Investigación en Química Aplicada; MéxicoFil: Estenoz, Diana Alejandra. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Santa Fe. Instituto de Desarrollo Tecnológico Para la Industria Química (i); Argentina. Instituto Tecnologico de Buenos Aires; ArgentinaWiley2015-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/10054Berkenwald, Emilio; Spies, Cecilia Andrea; Morales, Graciela; Estenoz, Diana Alejandra; Mathematical Model for the Bulk Polymerization of Styrene Chemically Initiated by Sequential and Total Decomposition of the Symmetrical Cyclic Trifunctional Initiator Diethyl Ketone Triperoxide; Wiley; Polymer Engineering And Science; 55; 1; 1-2015; 145-1550032-3888enginfo:eu-repo/semantics/altIdentifier/doi/10.1002/pen.23876info:eu-repo/semantics/altIdentifier/url/http://onlinelibrary.wiley.com/doi/10.1002/pen.23876/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 Técnicas2025-09-03T10:07:24Zoai:ri.conicet.gov.ar:11336/10054instacron: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 10:07:24.621CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Mathematical Model for the Bulk Polymerization of Styrene Chemically Initiated by Sequential and Total Decomposition of the Symmetrical Cyclic Trifunctional Initiator Diethyl Ketone Triperoxide
title Mathematical Model for the Bulk Polymerization of Styrene Chemically Initiated by Sequential and Total Decomposition of the Symmetrical Cyclic Trifunctional Initiator Diethyl Ketone Triperoxide
spellingShingle Mathematical Model for the Bulk Polymerization of Styrene Chemically Initiated by Sequential and Total Decomposition of the Symmetrical Cyclic Trifunctional Initiator Diethyl Ketone Triperoxide
Berkenwald, Emilio
Polystyrene
Mathematical Modelling
Diethyl Ketone Triperoxide
Molecular Structure
title_short Mathematical Model for the Bulk Polymerization of Styrene Chemically Initiated by Sequential and Total Decomposition of the Symmetrical Cyclic Trifunctional Initiator Diethyl Ketone Triperoxide
title_full Mathematical Model for the Bulk Polymerization of Styrene Chemically Initiated by Sequential and Total Decomposition of the Symmetrical Cyclic Trifunctional Initiator Diethyl Ketone Triperoxide
title_fullStr Mathematical Model for the Bulk Polymerization of Styrene Chemically Initiated by Sequential and Total Decomposition of the Symmetrical Cyclic Trifunctional Initiator Diethyl Ketone Triperoxide
title_full_unstemmed Mathematical Model for the Bulk Polymerization of Styrene Chemically Initiated by Sequential and Total Decomposition of the Symmetrical Cyclic Trifunctional Initiator Diethyl Ketone Triperoxide
title_sort Mathematical Model for the Bulk Polymerization of Styrene Chemically Initiated by Sequential and Total Decomposition of the Symmetrical Cyclic Trifunctional Initiator Diethyl Ketone Triperoxide
dc.creator.none.fl_str_mv Berkenwald, Emilio
Spies, Cecilia Andrea
Morales, Graciela
Estenoz, Diana Alejandra
author Berkenwald, Emilio
author_facet Berkenwald, Emilio
Spies, Cecilia Andrea
Morales, Graciela
Estenoz, Diana Alejandra
author_role author
author2 Spies, Cecilia Andrea
Morales, Graciela
Estenoz, Diana Alejandra
author2_role author
author
author
dc.subject.none.fl_str_mv Polystyrene
Mathematical Modelling
Diethyl Ketone Triperoxide
Molecular Structure
topic Polystyrene
Mathematical Modelling
Diethyl Ketone Triperoxide
Molecular Structure
purl_subject.fl_str_mv https://purl.org/becyt/ford/2.4
https://purl.org/becyt/ford/2
dc.description.none.fl_txt_mv This work experimentally and theoretically investigates the use of the symmetrical cyclic trifunctional initiator diethyl ketone triperoxide (DEKTP) in the bulk polymerization of styrene (St). The study focused on temperatures of 150 to 200°C, considering chemical initiation by both sequential and total decomposition reactions. The experimental work consisted of a series of isothermal batch polymerizations at higher temperatures, 150 and 200°C, with an initiator concentration of 0.01 mol/L. The mathematical model is based on a kinetic mechanism that includes thermal and chemical initiation (both sequential and total decomposition reactions), propagation, transfer to monomer, termination by combination and re-initiation reactions. Experimental and theoretical results show that the decomposition mechanism of the initiator is modified by the reaction temperature and can be modeled as a set of two parallel reactions with different temperature dependences. The developed mathematical model simulates the bulk polymerization of St in the presence of DEKTP for a wide temperature range (120–200°C). It was found that due to these two decomposition mechanisms, the system may behave as a “dead-end” polymerization system above a certain temperature, yielding low molecular weights and a limiting conversion value. Simulation results indicate the value of this temperature to be about 185°C.
Fil: Berkenwald, Emilio. Instituto Tecnologico de Buenos Aires; Argentina
Fil: Spies, Cecilia Andrea. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Santa Fe. Instituto de Desarrollo Tecnológico para la Industria Química (i); Argentina
Fil: Morales, Graciela. Centro de Investigación en Química Aplicada; México
Fil: Estenoz, Diana Alejandra. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Santa Fe. Instituto de Desarrollo Tecnológico Para la Industria Química (i); Argentina. Instituto Tecnologico de Buenos Aires; Argentina
description This work experimentally and theoretically investigates the use of the symmetrical cyclic trifunctional initiator diethyl ketone triperoxide (DEKTP) in the bulk polymerization of styrene (St). The study focused on temperatures of 150 to 200°C, considering chemical initiation by both sequential and total decomposition reactions. The experimental work consisted of a series of isothermal batch polymerizations at higher temperatures, 150 and 200°C, with an initiator concentration of 0.01 mol/L. The mathematical model is based on a kinetic mechanism that includes thermal and chemical initiation (both sequential and total decomposition reactions), propagation, transfer to monomer, termination by combination and re-initiation reactions. Experimental and theoretical results show that the decomposition mechanism of the initiator is modified by the reaction temperature and can be modeled as a set of two parallel reactions with different temperature dependences. The developed mathematical model simulates the bulk polymerization of St in the presence of DEKTP for a wide temperature range (120–200°C). It was found that due to these two decomposition mechanisms, the system may behave as a “dead-end” polymerization system above a certain temperature, yielding low molecular weights and a limiting conversion value. Simulation results indicate the value of this temperature to be about 185°C.
publishDate 2015
dc.date.none.fl_str_mv 2015-01
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/11336/10054
Berkenwald, Emilio; Spies, Cecilia Andrea; Morales, Graciela; Estenoz, Diana Alejandra; Mathematical Model for the Bulk Polymerization of Styrene Chemically Initiated by Sequential and Total Decomposition of the Symmetrical Cyclic Trifunctional Initiator Diethyl Ketone Triperoxide; Wiley; Polymer Engineering And Science; 55; 1; 1-2015; 145-155
0032-3888
url http://hdl.handle.net/11336/10054
identifier_str_mv Berkenwald, Emilio; Spies, Cecilia Andrea; Morales, Graciela; Estenoz, Diana Alejandra; Mathematical Model for the Bulk Polymerization of Styrene Chemically Initiated by Sequential and Total Decomposition of the Symmetrical Cyclic Trifunctional Initiator Diethyl Ketone Triperoxide; Wiley; Polymer Engineering And Science; 55; 1; 1-2015; 145-155
0032-3888
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1002/pen.23876
info:eu-repo/semantics/altIdentifier/url/http://onlinelibrary.wiley.com/doi/10.1002/pen.23876/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
dc.publisher.none.fl_str_mv Wiley
publisher.none.fl_str_mv Wiley
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_ 1842270002380537856
score 13.13397

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