Experimental and computational study of the effect of temperature on the electro-polymerization process of Thiophene

Autores
Camarada, María Belén; Romero, M.; Gimenez, Maria Cecilia; Schmickler, Wolfgang; del Valle, M. A.
Año de publicación
2013
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Temperature effect on the nucleation and growth mechanisms (NGM) of poly(thiophene) (PTh) was investigated through experimental and computational tools. The computational simulation method was based on a kinetic Monte Carlo algorithm. It reproduced key processes such as diffusion, oligomerization, and the precipitation of oligomers onto the electrode surface. Electrochemical synthesis conditions at temperatures between 263 and 303 K were optimized. The deconvolution of the i-t transients reflected two contributions: a progressive nucleation with three-dimensional growth controlled by diffusion and the other by charge transfer, PN3Ddif and PN3Dct, respectively. As temperature decreased, a diminution of the charge associated to each contribution was observed and the nucleation induction time increased. Experimental and computational evidence indicated that temperature does not change the nucleation and growth mechanism (NGM). This effect was ascribed to kinetic factors rather than to film conductivity. This work contrasts simulation and experimental evidence and demonstrates how computational simulations can help to understand the electrochemical process of conducting polymers formation.
Fil: Camarada, María Belén. Pontificia Universidad Católica de Chile; Chile. Universidad de Talca; Chile
Fil: Romero, M.. Pontificia Universidad Católica de Chile; Chile
Fil: Gimenez, Maria Cecilia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina
Fil: Schmickler, Wolfgang. Universitat Ulm; Alemania
Fil: del Valle, M. A.. Pontificia Universidad Católica de Chile; Chile
Materia
Kinetic Monte Carlo
Conducting Polymers
Thiophene
Electro-Polymerization
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:11336/25783

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spelling Experimental and computational study of the effect of temperature on the electro-polymerization process of ThiopheneCamarada, María BelénRomero, M.Gimenez, Maria CeciliaSchmickler, Wolfgangdel Valle, M. A.Kinetic Monte CarloConducting PolymersThiopheneElectro-Polymerizationhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Temperature effect on the nucleation and growth mechanisms (NGM) of poly(thiophene) (PTh) was investigated through experimental and computational tools. The computational simulation method was based on a kinetic Monte Carlo algorithm. It reproduced key processes such as diffusion, oligomerization, and the precipitation of oligomers onto the electrode surface. Electrochemical synthesis conditions at temperatures between 263 and 303 K were optimized. The deconvolution of the i-t transients reflected two contributions: a progressive nucleation with three-dimensional growth controlled by diffusion and the other by charge transfer, PN3Ddif and PN3Dct, respectively. As temperature decreased, a diminution of the charge associated to each contribution was observed and the nucleation induction time increased. Experimental and computational evidence indicated that temperature does not change the nucleation and growth mechanism (NGM). This effect was ascribed to kinetic factors rather than to film conductivity. This work contrasts simulation and experimental evidence and demonstrates how computational simulations can help to understand the electrochemical process of conducting polymers formation.Fil: Camarada, María Belén. Pontificia Universidad Católica de Chile; Chile. Universidad de Talca; ChileFil: Romero, M.. Pontificia Universidad Católica de Chile; ChileFil: Gimenez, Maria Cecilia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; ArgentinaFil: Schmickler, Wolfgang. Universitat Ulm; AlemaniaFil: del Valle, M. A.. Pontificia Universidad Católica de Chile; ChileScientific Research Publishing2013-07info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/25783Camarada, María Belén ; Romero, M.; Gimenez, Maria Cecilia; Schmickler, Wolfgang; del Valle, M. A.; Experimental and computational study of the effect of temperature on the electro-polymerization process of Thiophene; Scientific Research Publishing; Open Journal of Organic Polymer Materials; 3; 3; 7-2013; 59-67; 343252164-57362164-5752CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.4236/ojopm.2013.33010info:eu-repo/semantics/altIdentifier/url/http://file.scirp.org/Html/1-1830043_34325.htminfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T14:43:10Zoai:ri.conicet.gov.ar:11336/25783instacron: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 14:43:10.472CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Experimental and computational study of the effect of temperature on the electro-polymerization process of Thiophene
title Experimental and computational study of the effect of temperature on the electro-polymerization process of Thiophene
spellingShingle Experimental and computational study of the effect of temperature on the electro-polymerization process of Thiophene
Camarada, María Belén
Kinetic Monte Carlo
Conducting Polymers
Thiophene
Electro-Polymerization
title_short Experimental and computational study of the effect of temperature on the electro-polymerization process of Thiophene
title_full Experimental and computational study of the effect of temperature on the electro-polymerization process of Thiophene
title_fullStr Experimental and computational study of the effect of temperature on the electro-polymerization process of Thiophene
title_full_unstemmed Experimental and computational study of the effect of temperature on the electro-polymerization process of Thiophene
title_sort Experimental and computational study of the effect of temperature on the electro-polymerization process of Thiophene
dc.creator.none.fl_str_mv Camarada, María Belén
Romero, M.
Gimenez, Maria Cecilia
Schmickler, Wolfgang
del Valle, M. A.
author Camarada, María Belén
author_facet Camarada, María Belén
Romero, M.
Gimenez, Maria Cecilia
Schmickler, Wolfgang
del Valle, M. A.
author_role author
author2 Romero, M.
Gimenez, Maria Cecilia
Schmickler, Wolfgang
del Valle, M. A.
author2_role author
author
author
author
dc.subject.none.fl_str_mv Kinetic Monte Carlo
Conducting Polymers
Thiophene
Electro-Polymerization
topic Kinetic Monte Carlo
Conducting Polymers
Thiophene
Electro-Polymerization
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Temperature effect on the nucleation and growth mechanisms (NGM) of poly(thiophene) (PTh) was investigated through experimental and computational tools. The computational simulation method was based on a kinetic Monte Carlo algorithm. It reproduced key processes such as diffusion, oligomerization, and the precipitation of oligomers onto the electrode surface. Electrochemical synthesis conditions at temperatures between 263 and 303 K were optimized. The deconvolution of the i-t transients reflected two contributions: a progressive nucleation with three-dimensional growth controlled by diffusion and the other by charge transfer, PN3Ddif and PN3Dct, respectively. As temperature decreased, a diminution of the charge associated to each contribution was observed and the nucleation induction time increased. Experimental and computational evidence indicated that temperature does not change the nucleation and growth mechanism (NGM). This effect was ascribed to kinetic factors rather than to film conductivity. This work contrasts simulation and experimental evidence and demonstrates how computational simulations can help to understand the electrochemical process of conducting polymers formation.
Fil: Camarada, María Belén. Pontificia Universidad Católica de Chile; Chile. Universidad de Talca; Chile
Fil: Romero, M.. Pontificia Universidad Católica de Chile; Chile
Fil: Gimenez, Maria Cecilia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina
Fil: Schmickler, Wolfgang. Universitat Ulm; Alemania
Fil: del Valle, M. A.. Pontificia Universidad Católica de Chile; Chile
description Temperature effect on the nucleation and growth mechanisms (NGM) of poly(thiophene) (PTh) was investigated through experimental and computational tools. The computational simulation method was based on a kinetic Monte Carlo algorithm. It reproduced key processes such as diffusion, oligomerization, and the precipitation of oligomers onto the electrode surface. Electrochemical synthesis conditions at temperatures between 263 and 303 K were optimized. The deconvolution of the i-t transients reflected two contributions: a progressive nucleation with three-dimensional growth controlled by diffusion and the other by charge transfer, PN3Ddif and PN3Dct, respectively. As temperature decreased, a diminution of the charge associated to each contribution was observed and the nucleation induction time increased. Experimental and computational evidence indicated that temperature does not change the nucleation and growth mechanism (NGM). This effect was ascribed to kinetic factors rather than to film conductivity. This work contrasts simulation and experimental evidence and demonstrates how computational simulations can help to understand the electrochemical process of conducting polymers formation.
publishDate 2013
dc.date.none.fl_str_mv 2013-07
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/11336/25783
Camarada, María Belén ; Romero, M.; Gimenez, Maria Cecilia; Schmickler, Wolfgang; del Valle, M. A.; Experimental and computational study of the effect of temperature on the electro-polymerization process of Thiophene; Scientific Research Publishing; Open Journal of Organic Polymer Materials; 3; 3; 7-2013; 59-67; 34325
2164-5736
2164-5752
CONICET Digital
CONICET
url http://hdl.handle.net/11336/25783
identifier_str_mv Camarada, María Belén ; Romero, M.; Gimenez, Maria Cecilia; Schmickler, Wolfgang; del Valle, M. A.; Experimental and computational study of the effect of temperature on the electro-polymerization process of Thiophene; Scientific Research Publishing; Open Journal of Organic Polymer Materials; 3; 3; 7-2013; 59-67; 34325
2164-5736
2164-5752
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.4236/ojopm.2013.33010
info:eu-repo/semantics/altIdentifier/url/http://file.scirp.org/Html/1-1830043_34325.htm
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 Scientific Research Publishing
publisher.none.fl_str_mv Scientific Research Publishing
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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