Bulk polymerization of styrene using multifunctional initiators in a batch reactor: A comprehensive mathematical model

"A detailed, comprehensive mathematical model for bulk polymerization of styrene using multifunctional initiators - both linear and cyclic - in a batch reactor was developed. The model is based on a kinetic mechanism that considers thermal initiation and chemical initiation by sequential decomp...

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Autores principales: Berkenwald, Emilio, Laganá, María Laura, Acuña, Pablo, Morales Balado, Graciela Elizabeth, Estenoz, Diana
Formato: Artículos de Publicaciones Periódicas acceptedVersion
Lenguaje:Inglés
Publicado: info
Materias:
MODELOS MATEMATICOS
POLIMERIZACION
POLIESTIRENOS
INICIADORES MULTIFUNCIONALES
Acceso en línea:http://ri.itba.edu.ar/handle/123456789/3790
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Repositorio Institucional Instituto Tecnológico de Buenos Aires (ITBA) de Instituto Tecnológico de Buenos Aires (ITBA)
id I32-R138-123456789-3790
record_format dspace
spelling I32-R138-123456789-37902022-12-07T13:05:56Z Bulk polymerization of styrene using multifunctional initiators in a batch reactor: A comprehensive mathematical model Berkenwald, Emilio Laganá, María Laura Acuña, Pablo Morales Balado, Graciela Elizabeth Estenoz, Diana MODELOS MATEMATICOS POLIMERIZACION POLIESTIRENOS INICIADORES MULTIFUNCIONALES "A detailed, comprehensive mathematical model for bulk polymerization of styrene using multifunctional initiators - both linear and cyclic - in a batch reactor was developed. The model is based on a kinetic mechanism that considers thermal initiation and chemical initiation by sequential decomposition of labile groups, propagation, transfer to monomer, termination by combination and re-initiation reactions due to undecomposed labile groups. The model predicts the evolution of global reaction variables (e.g, concentration of reagents, products, radical species and labile groups) as well as the evolution of the detailed complete polymer molecular weight distributions, with polymer species characterized by chain length and number of undecomposed labile groups. The mathematical model was adjusted and validated using experimental data for various peroxide-type multifunctional initiators: diethyl ketone triperoxide (DEKTP, cyclic trifunctional), pinacolone diperoxide (PDP, cyclic bifunctional) and 1,1-bis(tert-butylperoxy)cyclohexane (L331, linear bifunctional). The model very adequately predicts polymerization rates and complete molecular weight distributions. The model is used to theoretically evaluate the influence of initiator structure and functionality as well as reaction conditions." info:eu-repo/date/embargoEnd/2017-02-28 2022-04-18T19:36:13Z 2022-04-18T19:36:13Z 2016-02 Artículos de Publicaciones Periódicas info:eu-repo/semantics/acceptedVersion 1542-6580 http://ri.itba.edu.ar/handle/123456789/3790 en info:eu-repo/semantics/reference/doi/10.1515/ijcre-2015-0102 info:eu-repo/grantAgreement/ANPCyT/PICT/2011-1254/AR. Ciudad Autónoma de Buenos Aires info:eu-repo/semantics/embargoedAccess application/pdf
institution Instituto Tecnológico de Buenos Aires (ITBA)
institution_str I-32
repository_str R-138
collection Repositorio Institucional Instituto Tecnológico de Buenos Aires (ITBA)
language Inglés
topic MODELOS MATEMATICOS
POLIMERIZACION
POLIESTIRENOS
INICIADORES MULTIFUNCIONALES
spellingShingle MODELOS MATEMATICOS
POLIMERIZACION
POLIESTIRENOS
INICIADORES MULTIFUNCIONALES
Berkenwald, Emilio
Laganá, María Laura
Acuña, Pablo
Morales Balado, Graciela Elizabeth
Estenoz, Diana
Bulk polymerization of styrene using multifunctional initiators in a batch reactor: A comprehensive mathematical model
topic_facet MODELOS MATEMATICOS
POLIMERIZACION
POLIESTIRENOS
INICIADORES MULTIFUNCIONALES
description "A detailed, comprehensive mathematical model for bulk polymerization of styrene using multifunctional initiators - both linear and cyclic - in a batch reactor was developed. The model is based on a kinetic mechanism that considers thermal initiation and chemical initiation by sequential decomposition of labile groups, propagation, transfer to monomer, termination by combination and re-initiation reactions due to undecomposed labile groups. The model predicts the evolution of global reaction variables (e.g, concentration of reagents, products, radical species and labile groups) as well as the evolution of the detailed complete polymer molecular weight distributions, with polymer species characterized by chain length and number of undecomposed labile groups. The mathematical model was adjusted and validated using experimental data for various peroxide-type multifunctional initiators: diethyl ketone triperoxide (DEKTP, cyclic trifunctional), pinacolone diperoxide (PDP, cyclic bifunctional) and 1,1-bis(tert-butylperoxy)cyclohexane (L331, linear bifunctional). The model very adequately predicts polymerization rates and complete molecular weight distributions. The model is used to theoretically evaluate the influence of initiator structure and functionality as well as reaction conditions."
format Artículos de Publicaciones Periódicas
acceptedVersion
author Berkenwald, Emilio
Laganá, María Laura
Acuña, Pablo
Morales Balado, Graciela Elizabeth
Estenoz, Diana
author_facet Berkenwald, Emilio
Laganá, María Laura
Acuña, Pablo
Morales Balado, Graciela Elizabeth
Estenoz, Diana
author_sort Berkenwald, Emilio
title Bulk polymerization of styrene using multifunctional initiators in a batch reactor: A comprehensive mathematical model
title_short Bulk polymerization of styrene using multifunctional initiators in a batch reactor: A comprehensive mathematical model
title_full Bulk polymerization of styrene using multifunctional initiators in a batch reactor: A comprehensive mathematical model
title_fullStr Bulk polymerization of styrene using multifunctional initiators in a batch reactor: A comprehensive mathematical model
title_full_unstemmed Bulk polymerization of styrene using multifunctional initiators in a batch reactor: A comprehensive mathematical model
title_sort bulk polymerization of styrene using multifunctional initiators in a batch reactor: a comprehensive mathematical model
publishDate info
url http://ri.itba.edu.ar/handle/123456789/3790
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