Extracting kinetic parameters of aniline polymerization from thermal data of a batch reactor. simulation of the thermal behavior of a reactor

Autores
Cavallo, Pablo César; Muñoz, Diego; Miras, Maria Cristina; Barbero, César Alfredo; Acevedo, Diego Fernando
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
A simulation model of the thermal behavior of a reactor during aniline polymerization is proposed. The model takes into account the polymerization mechanism together with heat production and dissipation. The temperature–time profiles can be simulated with different kinetic parameters. The model is used for two purposes: to extract kinetic parameters by fitting experimental temperature–time profiles of a cooled agitated batch reactor; and to estimate the temperatures changes occurring in a reactor under different experimental conditions to find the best conditions for industrial production of polyaniline. The rate equation used includes two rate constants: one in the absence of polymer (k1) and another in the presence of polymer (k2). The thermal factors, such as the heat transfer coefficient and the reaction enthalpy, are experimentally measured. A computer program is written that fits the experimental data using different kinetic parameters. The data analysis shows a temperature peak (Tmax) whose magnitude decreases when k2 decreases, whereas it is not affected by k1. The time to reach the Tmax is inversely proportional to k1 and k2. The model allows obtaining the kinetic parameters in different reaction media, e.g. varying the concentration of acid. The model is used to simulate the thermal behavior, to polymerize 1M of aniline: in one step the temperature of the reactor will increase till 82ºC, such thermal runaway will cause polymer degradation, successive additions of portions of the total oxidant amount, paced at defined time intervals, is devised to maintain low temperatures while producing the same amount of polymer.
Fil: Cavallo, Pablo César. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Río Cuarto. Facultad de Ciencias Exactas Fisicoquímicas y Naturales. Departamento de Química; Argentina. Universidad Nacional de Rio Cuarto. Facultad de Ingeniería. Departamento de Tecnología Química; Argentina
Fil: Muñoz, Diego. Universidad Nacional de Rio Cuarto. Facultad de Ingeniería. Departamento de Tecnología Química; Argentina
Fil: Miras, Maria Cristina. Universidad Nacional de Río Cuarto. Facultad de Ciencias Exactas Fisicoquímicas y Naturales. Departamento de Química; Argentina
Fil: Barbero, César Alfredo. Universidad Nacional de Río Cuarto. Facultad de Ciencias Exactas Fisicoquímicas y Naturales. Departamento de Química; Argentina
Fil: Acevedo, Diego Fernando. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Río Cuarto. Facultad de Ciencias Exactas Fisicoquímicas y Naturales. Departamento de Química; Argentina. Universidad Nacional de Rio Cuarto. Facultad de Ingeniería. Departamento de Tecnología Química; Argentina
Materia
Conducting Polymers
Kinetics
Synthesis And Processin
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:11336/33813
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/33813
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repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Extracting kinetic parameters of aniline polymerization from thermal data of a batch reactor. simulation of the thermal behavior of a reactorCavallo, Pablo CésarMuñoz, DiegoMiras, Maria CristinaBarbero, César AlfredoAcevedo, Diego FernandoConducting PolymersKineticsSynthesis And Processinhttps://purl.org/becyt/ford/2.2https://purl.org/becyt/ford/2A simulation model of the thermal behavior of a reactor during aniline polymerization is proposed. The model takes into account the polymerization mechanism together with heat production and dissipation. The temperature–time profiles can be simulated with different kinetic parameters. The model is used for two purposes: to extract kinetic parameters by fitting experimental temperature–time profiles of a cooled agitated batch reactor; and to estimate the temperatures changes occurring in a reactor under different experimental conditions to find the best conditions for industrial production of polyaniline. The rate equation used includes two rate constants: one in the absence of polymer (k1) and another in the presence of polymer (k2). The thermal factors, such as the heat transfer coefficient and the reaction enthalpy, are experimentally measured. A computer program is written that fits the experimental data using different kinetic parameters. The data analysis shows a temperature peak (Tmax) whose magnitude decreases when k2 decreases, whereas it is not affected by k1. The time to reach the Tmax is inversely proportional to k1 and k2. The model allows obtaining the kinetic parameters in different reaction media, e.g. varying the concentration of acid. The model is used to simulate the thermal behavior, to polymerize 1M of aniline: in one step the temperature of the reactor will increase till 82ºC, such thermal runaway will cause polymer degradation, successive additions of portions of the total oxidant amount, paced at defined time intervals, is devised to maintain low temperatures while producing the same amount of polymer.Fil: Cavallo, Pablo César. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Río Cuarto. Facultad de Ciencias Exactas Fisicoquímicas y Naturales. Departamento de Química; Argentina. Universidad Nacional de Rio Cuarto. Facultad de Ingeniería. Departamento de Tecnología Química; ArgentinaFil: Muñoz, Diego. Universidad Nacional de Rio Cuarto. Facultad de Ingeniería. Departamento de Tecnología Química; ArgentinaFil: Miras, Maria Cristina. Universidad Nacional de Río Cuarto. Facultad de Ciencias Exactas Fisicoquímicas y Naturales. Departamento de Química; ArgentinaFil: Barbero, César Alfredo. Universidad Nacional de Río Cuarto. Facultad de Ciencias Exactas Fisicoquímicas y Naturales. Departamento de Química; ArgentinaFil: Acevedo, Diego Fernando. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Río Cuarto. Facultad de Ciencias Exactas Fisicoquímicas y Naturales. Departamento de Química; Argentina. Universidad Nacional de Rio Cuarto. Facultad de Ingeniería. Departamento de Tecnología Química; ArgentinaJohn Wiley & Sons Inc2014-02info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/33813Cavallo, Pablo César; Muñoz, Diego; Miras, Maria Cristina; Barbero, César Alfredo; Acevedo, Diego Fernando; Extracting kinetic parameters of aniline polymerization from thermal data of a batch reactor. simulation of the thermal behavior of a reactor; John Wiley & Sons Inc; Journal of Applied Polymer Science; 131; 4; 2-2014; 15-170021-8995CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1002/app.39409info:eu-repo/semantics/altIdentifier/url/http://onlinelibrary.wiley.com/doi/10.1002/app.39409/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 Técnicas2025-10-15T15:44:44Zoai:ri.conicet.gov.ar:11336/33813instacron: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 15:44:44.994CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Extracting kinetic parameters of aniline polymerization from thermal data of a batch reactor. simulation of the thermal behavior of a reactor
title Extracting kinetic parameters of aniline polymerization from thermal data of a batch reactor. simulation of the thermal behavior of a reactor
spellingShingle Extracting kinetic parameters of aniline polymerization from thermal data of a batch reactor. simulation of the thermal behavior of a reactor
Cavallo, Pablo César
Conducting Polymers
Kinetics
Synthesis And Processin
title_short Extracting kinetic parameters of aniline polymerization from thermal data of a batch reactor. simulation of the thermal behavior of a reactor
title_full Extracting kinetic parameters of aniline polymerization from thermal data of a batch reactor. simulation of the thermal behavior of a reactor
title_fullStr Extracting kinetic parameters of aniline polymerization from thermal data of a batch reactor. simulation of the thermal behavior of a reactor
title_full_unstemmed Extracting kinetic parameters of aniline polymerization from thermal data of a batch reactor. simulation of the thermal behavior of a reactor
title_sort Extracting kinetic parameters of aniline polymerization from thermal data of a batch reactor. simulation of the thermal behavior of a reactor
dc.creator.none.fl_str_mv Cavallo, Pablo César
Muñoz, Diego
Miras, Maria Cristina
Barbero, César Alfredo
Acevedo, Diego Fernando
author Cavallo, Pablo César
author_facet Cavallo, Pablo César
Muñoz, Diego
Miras, Maria Cristina
Barbero, César Alfredo
Acevedo, Diego Fernando
author_role author
author2 Muñoz, Diego
Miras, Maria Cristina
Barbero, César Alfredo
Acevedo, Diego Fernando
author2_role author
author
author
author
dc.subject.none.fl_str_mv Conducting Polymers
Kinetics
Synthesis And Processin
topic Conducting Polymers
Kinetics
Synthesis And Processin
purl_subject.fl_str_mv https://purl.org/becyt/ford/2.2
https://purl.org/becyt/ford/2
dc.description.none.fl_txt_mv A simulation model of the thermal behavior of a reactor during aniline polymerization is proposed. The model takes into account the polymerization mechanism together with heat production and dissipation. The temperature–time profiles can be simulated with different kinetic parameters. The model is used for two purposes: to extract kinetic parameters by fitting experimental temperature–time profiles of a cooled agitated batch reactor; and to estimate the temperatures changes occurring in a reactor under different experimental conditions to find the best conditions for industrial production of polyaniline. The rate equation used includes two rate constants: one in the absence of polymer (k1) and another in the presence of polymer (k2). The thermal factors, such as the heat transfer coefficient and the reaction enthalpy, are experimentally measured. A computer program is written that fits the experimental data using different kinetic parameters. The data analysis shows a temperature peak (Tmax) whose magnitude decreases when k2 decreases, whereas it is not affected by k1. The time to reach the Tmax is inversely proportional to k1 and k2. The model allows obtaining the kinetic parameters in different reaction media, e.g. varying the concentration of acid. The model is used to simulate the thermal behavior, to polymerize 1M of aniline: in one step the temperature of the reactor will increase till 82ºC, such thermal runaway will cause polymer degradation, successive additions of portions of the total oxidant amount, paced at defined time intervals, is devised to maintain low temperatures while producing the same amount of polymer.
Fil: Cavallo, Pablo César. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Río Cuarto. Facultad de Ciencias Exactas Fisicoquímicas y Naturales. Departamento de Química; Argentina. Universidad Nacional de Rio Cuarto. Facultad de Ingeniería. Departamento de Tecnología Química; Argentina
Fil: Muñoz, Diego. Universidad Nacional de Rio Cuarto. Facultad de Ingeniería. Departamento de Tecnología Química; Argentina
Fil: Miras, Maria Cristina. Universidad Nacional de Río Cuarto. Facultad de Ciencias Exactas Fisicoquímicas y Naturales. Departamento de Química; Argentina
Fil: Barbero, César Alfredo. Universidad Nacional de Río Cuarto. Facultad de Ciencias Exactas Fisicoquímicas y Naturales. Departamento de Química; Argentina
Fil: Acevedo, Diego Fernando. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Río Cuarto. Facultad de Ciencias Exactas Fisicoquímicas y Naturales. Departamento de Química; Argentina. Universidad Nacional de Rio Cuarto. Facultad de Ingeniería. Departamento de Tecnología Química; Argentina
description A simulation model of the thermal behavior of a reactor during aniline polymerization is proposed. The model takes into account the polymerization mechanism together with heat production and dissipation. The temperature–time profiles can be simulated with different kinetic parameters. The model is used for two purposes: to extract kinetic parameters by fitting experimental temperature–time profiles of a cooled agitated batch reactor; and to estimate the temperatures changes occurring in a reactor under different experimental conditions to find the best conditions for industrial production of polyaniline. The rate equation used includes two rate constants: one in the absence of polymer (k1) and another in the presence of polymer (k2). The thermal factors, such as the heat transfer coefficient and the reaction enthalpy, are experimentally measured. A computer program is written that fits the experimental data using different kinetic parameters. The data analysis shows a temperature peak (Tmax) whose magnitude decreases when k2 decreases, whereas it is not affected by k1. The time to reach the Tmax is inversely proportional to k1 and k2. The model allows obtaining the kinetic parameters in different reaction media, e.g. varying the concentration of acid. The model is used to simulate the thermal behavior, to polymerize 1M of aniline: in one step the temperature of the reactor will increase till 82ºC, such thermal runaway will cause polymer degradation, successive additions of portions of the total oxidant amount, paced at defined time intervals, is devised to maintain low temperatures while producing the same amount of polymer.
publishDate 2014
dc.date.none.fl_str_mv 2014-02
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/11336/33813
Cavallo, Pablo César; Muñoz, Diego; Miras, Maria Cristina; Barbero, César Alfredo; Acevedo, Diego Fernando; Extracting kinetic parameters of aniline polymerization from thermal data of a batch reactor. simulation of the thermal behavior of a reactor; John Wiley & Sons Inc; Journal of Applied Polymer Science; 131; 4; 2-2014; 15-17
0021-8995
CONICET Digital
CONICET
url http://hdl.handle.net/11336/33813
identifier_str_mv Cavallo, Pablo César; Muñoz, Diego; Miras, Maria Cristina; Barbero, César Alfredo; Acevedo, Diego Fernando; Extracting kinetic parameters of aniline polymerization from thermal data of a batch reactor. simulation of the thermal behavior of a reactor; John Wiley & Sons Inc; Journal of Applied Polymer Science; 131; 4; 2-2014; 15-17
0021-8995
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/app.39409
info:eu-repo/semantics/altIdentifier/url/http://onlinelibrary.wiley.com/doi/10.1002/app.39409/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
dc.publisher.none.fl_str_mv John Wiley & Sons Inc
publisher.none.fl_str_mv John Wiley & Sons Inc
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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