Flexible Kinetic Model Determination of Reactions in Materials under Isothermal Conditions

Kinetic analysis remains a powerful tool for studying a large variety of reactions, which lies at the core of material science and industry. It aims at obtaining the kinetic parameters and model that best describe a given process and using that information to make reliable predictions in a wide rang...

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Autores: Arcenegui-Troya, Juan, Perejón, Antonio, Sánchez-Jiménez, Pedro E., Pérez-Maqueda, Luis A.
Formato: artículo
Estado:Versión publicada
Fecha de publicación:2023
País:España
Recursos:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/355762
Acesso em linha:http://hdl.handle.net/10261/355762
https://api.elsevier.com/content/abstract/scopus_id/85149862927
Access Level:acceso abierto
Palavra-chave:Isothermal
Kinetic analysis
Kinetic modelling
Model free
Polymer degradation
http://vocabularies.unesco.org/thesaurus/concept640
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spelling Flexible Kinetic Model Determination of Reactions in Materials under Isothermal ConditionsArcenegui-Troya, JuanPerejón, AntonioSánchez-Jiménez, Pedro E.Pérez-Maqueda, Luis A.IsothermalKinetic analysisKinetic modellingModel freePolymer degradationhttp://vocabularies.unesco.org/thesaurus/concept640Kinetic analysis remains a powerful tool for studying a large variety of reactions, which lies at the core of material science and industry. It aims at obtaining the kinetic parameters and model that best describe a given process and using that information to make reliable predictions in a wide range of conditions. Nonetheless, kinetic analysis often relies on mathematical models derived assuming ideal conditions that are not necessarily met in real processes. The existence of nonideal conditions causes large modifications to the functional form of kinetic models. Therefore, in many cases, experimental data hardly obey any of these ideal models. In this work, we present a novel method for the analysis of integral data obtained under isothermal conditions without any type of assumption about the kinetic model. The method is valid both for processes that follow and for those that do not follow ideal kinetic models. It consists of using a general kinetic equation to find the functional form of the kinetic model via numerical integration and optimization. The procedure has been tested both with simulated data affected by nonuniform particle size and experimental data corresponding to the pyrolysis of ethylene-propylene-diene.This work has been funded by EU Next Generation funds and the Spanish Ministry of Science and Innovation: grants TED2021-131839B-C22 and PDC2021-121552-C21. Financial support received from Junta de Andalucía-Consejería de Economía, Conocimiento, Empresas y Universidad via a postdoctoral fellowship with reference DOC_00044 is also acknowledged.Peer reviewedMultidisciplinary Digital Publishing InstituteAgencia Estatal de Investigación (España)Ministerio de Ciencia e Innovación (España)Perejón, Antonio[0000-0002-5525-2227]Sánchez-Jiménez, P.E.[0000-0001-6982-1411]Pérez-Maqueda, Luis A.[0000-0002-8267-3457]Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]202420242023info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Publisher's versioninfo:eu-repo/semantics/publishedVersionapplication/pdfhttp://hdl.handle.net/10261/355762https://api.elsevier.com/content/abstract/scopus_id/85149862927reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglés#PLACEHOLDER_PARENT_METADATA_VALUE#info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PDC2021-121552-C21Materials (Basel, Switzerland)https://doi.org/10.3390/ma16051851Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/3557622026-05-22T06:33:51Z
dc.title.none.fl_str_mv Flexible Kinetic Model Determination of Reactions in Materials under Isothermal Conditions
title Flexible Kinetic Model Determination of Reactions in Materials under Isothermal Conditions
spellingShingle Flexible Kinetic Model Determination of Reactions in Materials under Isothermal Conditions
Arcenegui-Troya, Juan
Isothermal
Kinetic analysis
Kinetic modelling
Model free
Polymer degradation
http://vocabularies.unesco.org/thesaurus/concept640
title_short Flexible Kinetic Model Determination of Reactions in Materials under Isothermal Conditions
title_full Flexible Kinetic Model Determination of Reactions in Materials under Isothermal Conditions
title_fullStr Flexible Kinetic Model Determination of Reactions in Materials under Isothermal Conditions
title_full_unstemmed Flexible Kinetic Model Determination of Reactions in Materials under Isothermal Conditions
title_sort Flexible Kinetic Model Determination of Reactions in Materials under Isothermal Conditions
dc.creator.none.fl_str_mv Arcenegui-Troya, Juan
Perejón, Antonio
Sánchez-Jiménez, Pedro E.
Pérez-Maqueda, Luis A.
author Arcenegui-Troya, Juan
author_facet Arcenegui-Troya, Juan
Perejón, Antonio
Sánchez-Jiménez, Pedro E.
Pérez-Maqueda, Luis A.
author_role author
author2 Perejón, Antonio
Sánchez-Jiménez, Pedro E.
Pérez-Maqueda, Luis A.
author2_role author
author
author
dc.contributor.none.fl_str_mv Agencia Estatal de Investigación (España)
Ministerio de Ciencia e Innovación (España)
Perejón, Antonio[0000-0002-5525-2227]
Sánchez-Jiménez, P.E.[0000-0001-6982-1411]
Pérez-Maqueda, Luis A.[0000-0002-8267-3457]
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv Isothermal
Kinetic analysis
Kinetic modelling
Model free
Polymer degradation
http://vocabularies.unesco.org/thesaurus/concept640
topic Isothermal
Kinetic analysis
Kinetic modelling
Model free
Polymer degradation
http://vocabularies.unesco.org/thesaurus/concept640
description Kinetic analysis remains a powerful tool for studying a large variety of reactions, which lies at the core of material science and industry. It aims at obtaining the kinetic parameters and model that best describe a given process and using that information to make reliable predictions in a wide range of conditions. Nonetheless, kinetic analysis often relies on mathematical models derived assuming ideal conditions that are not necessarily met in real processes. The existence of nonideal conditions causes large modifications to the functional form of kinetic models. Therefore, in many cases, experimental data hardly obey any of these ideal models. In this work, we present a novel method for the analysis of integral data obtained under isothermal conditions without any type of assumption about the kinetic model. The method is valid both for processes that follow and for those that do not follow ideal kinetic models. It consists of using a general kinetic equation to find the functional form of the kinetic model via numerical integration and optimization. The procedure has been tested both with simulated data affected by nonuniform particle size and experimental data corresponding to the pyrolysis of ethylene-propylene-diene.
publishDate 2023
dc.date.none.fl_str_mv 2023
2024
2024
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
Publisher's version
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/355762
https://api.elsevier.com/content/abstract/scopus_id/85149862927
url http://hdl.handle.net/10261/355762
https://api.elsevier.com/content/abstract/scopus_id/85149862927
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv #PLACEHOLDER_PARENT_METADATA_VALUE#
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PDC2021-121552-C21
Materials (Basel, Switzerland)
https://doi.org/10.3390/ma16051851
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Multidisciplinary Digital Publishing Institute
publisher.none.fl_str_mv Multidisciplinary Digital Publishing Institute
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,811543

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