Retrieval of kinetic rates in reactions with semi batch liquid phase using ill-posed inverse problem theory

Detalhes bibliográficos
Autor(a) principal: Sebastião,Rita C. O.
Data de Publicação: 2011
Outros Autores: Braga,João Pedro, Virtuoso,Luciano S., Borges,Emílio
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Química Nova (Online)
Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422011000200008
Resumo: A neural network procedure to solve inverse chemical kinetic problems is discussed in this work. Rate constants are calculated from the product concentration of an irreversible consecutive reaction: the hydrogenation of Citral molecule, a process with industrial interest. Simulated and experimental data are considered. Errors in the simulated data, up to 7% in the concentrations, were assumed to investigate the robustness of the inverse procedure. Also, the proposed method is compared with two common methods in nonlinear analysis; the Simplex and Levenberg-Marquardt approaches. In all situations investigated, the neural network approach was numerically stable and robust with respect to deviations in the initial conditions or experimental noises.
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spelling Retrieval of kinetic rates in reactions with semi batch liquid phase using ill-posed inverse problem theorykineticill-posed inverse problemdynamical optimizationA neural network procedure to solve inverse chemical kinetic problems is discussed in this work. Rate constants are calculated from the product concentration of an irreversible consecutive reaction: the hydrogenation of Citral molecule, a process with industrial interest. Simulated and experimental data are considered. Errors in the simulated data, up to 7% in the concentrations, were assumed to investigate the robustness of the inverse procedure. Also, the proposed method is compared with two common methods in nonlinear analysis; the Simplex and Levenberg-Marquardt approaches. In all situations investigated, the neural network approach was numerically stable and robust with respect to deviations in the initial conditions or experimental noises.Sociedade Brasileira de Química2011-01-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422011000200008Química Nova v.34 n.2 2011reponame:Química Nova (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.1590/S0100-40422011000200008info:eu-repo/semantics/openAccessSebastião,Rita C. O.Braga,João PedroVirtuoso,Luciano S.Borges,Emílioeng2011-03-14T00:00:00Zoai:scielo:S0100-40422011000200008Revistahttps://www.scielo.br/j/qn/ONGhttps://old.scielo.br/oai/scielo-oai.phpquimicanova@sbq.org.br1678-70640100-4042opendoar:2011-03-14T00:00Química Nova (Online) - Sociedade Brasileira de Química (SBQ)false
dc.title.none.fl_str_mv Retrieval of kinetic rates in reactions with semi batch liquid phase using ill-posed inverse problem theory
title Retrieval of kinetic rates in reactions with semi batch liquid phase using ill-posed inverse problem theory
spellingShingle Retrieval of kinetic rates in reactions with semi batch liquid phase using ill-posed inverse problem theory
Sebastião,Rita C. O.
kinetic
ill-posed inverse problem
dynamical optimization
title_short Retrieval of kinetic rates in reactions with semi batch liquid phase using ill-posed inverse problem theory
title_full Retrieval of kinetic rates in reactions with semi batch liquid phase using ill-posed inverse problem theory
title_fullStr Retrieval of kinetic rates in reactions with semi batch liquid phase using ill-posed inverse problem theory
title_full_unstemmed Retrieval of kinetic rates in reactions with semi batch liquid phase using ill-posed inverse problem theory
title_sort Retrieval of kinetic rates in reactions with semi batch liquid phase using ill-posed inverse problem theory
author Sebastião,Rita C. O.
author_facet Sebastião,Rita C. O.
Braga,João Pedro
Virtuoso,Luciano S.
Borges,Emílio
author_role author
author2 Braga,João Pedro
Virtuoso,Luciano S.
Borges,Emílio
author2_role author
author
author
dc.contributor.author.fl_str_mv Sebastião,Rita C. O.
Braga,João Pedro
Virtuoso,Luciano S.
Borges,Emílio
dc.subject.por.fl_str_mv kinetic
ill-posed inverse problem
dynamical optimization
topic kinetic
ill-posed inverse problem
dynamical optimization
description A neural network procedure to solve inverse chemical kinetic problems is discussed in this work. Rate constants are calculated from the product concentration of an irreversible consecutive reaction: the hydrogenation of Citral molecule, a process with industrial interest. Simulated and experimental data are considered. Errors in the simulated data, up to 7% in the concentrations, were assumed to investigate the robustness of the inverse procedure. Also, the proposed method is compared with two common methods in nonlinear analysis; the Simplex and Levenberg-Marquardt approaches. In all situations investigated, the neural network approach was numerically stable and robust with respect to deviations in the initial conditions or experimental noises.
publishDate 2011
dc.date.none.fl_str_mv 2011-01-01
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422011000200008
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422011000200008
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 10.1590/S0100-40422011000200008
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv text/html
dc.publisher.none.fl_str_mv Sociedade Brasileira de Química
publisher.none.fl_str_mv Sociedade Brasileira de Química
dc.source.none.fl_str_mv Química Nova v.34 n.2 2011
reponame:Química Nova (Online)
instname:Sociedade Brasileira de Química (SBQ)
instacron:SBQ
instname_str Sociedade Brasileira de Química (SBQ)
instacron_str SBQ
institution SBQ
reponame_str Química Nova (Online)
collection Química Nova (Online)
repository.name.fl_str_mv Química Nova (Online) - Sociedade Brasileira de Química (SBQ)
repository.mail.fl_str_mv quimicanova@sbq.org.br
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