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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/25783
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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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1846082936113201152 |
score |
13.22299 |