A first approximation to simulate the electro-polymerization process

Autores
Camarada, María Belén; Gimenez, Maria Cecilia; Schmickler, Wolfgang; del Valle, M. A.
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
With the aim of understanding the nucleation and growth mechanism of thiophene, a new computational simulation method based on a kinetic Monte Carlo algorithm was designed. It reproduces key processes such as diffusion, oligomerization, and the precipitation of oligomers onto the electrode surface. This paper describes all simulation details, reports the first computational results and contrasts them with previously published electro-polymerization evidence. The results agree well with experimental studies and demonstrate how computational simulations can help to understand the electrochemical process of conducting polymers formation.
Fil: Camarada, María Belén. Pontificia Universidad Católica de Chile. Facultad de Física; Chile. Universidad Católica de Chile; Chile
Fil: Gimenez, Maria Cecilia. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina. 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. Facultad de Física; Chile
Materia
CONDUCTING POLYMERS
ELECTRO-POLYMERIZATION
KINETIC MONTE CARLO
THIOPHENE
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:11336/197560
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/197560
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling A first approximation to simulate the electro-polymerization processCamarada, María BelénGimenez, Maria CeciliaSchmickler, Wolfgangdel Valle, M. A.CONDUCTING POLYMERSELECTRO-POLYMERIZATIONKINETIC MONTE CARLOTHIOPHENEhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1With the aim of understanding the nucleation and growth mechanism of thiophene, a new computational simulation method based on a kinetic Monte Carlo algorithm was designed. It reproduces key processes such as diffusion, oligomerization, and the precipitation of oligomers onto the electrode surface. This paper describes all simulation details, reports the first computational results and contrasts them with previously published electro-polymerization evidence. The results agree well with experimental studies and demonstrate how computational simulations can help to understand the electrochemical process of conducting polymers formation.Fil: Camarada, María Belén. Pontificia Universidad Católica de Chile. Facultad de Física; Chile. Universidad Católica de Chile; ChileFil: Gimenez, Maria Cecilia. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina. 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. Facultad de Física; ChileSociedad Chilena de Química2012-07info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/197560Camarada, María Belén; Gimenez, Maria Cecilia; Schmickler, Wolfgang; del Valle, M. A.; A first approximation to simulate the electro-polymerization process; Sociedad Chilena de Química; Journal of the Chilean Chemical Society; 57; 3; 7-2012; 1267-12710717-93240717-9707CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.4067/S0717-97072012000300015info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T14:44:18Zoai:ri.conicet.gov.ar:11336/197560instacron: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 14:44:18.563CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv A first approximation to simulate the electro-polymerization process
title A first approximation to simulate the electro-polymerization process
spellingShingle A first approximation to simulate the electro-polymerization process
Camarada, María Belén
CONDUCTING POLYMERS
ELECTRO-POLYMERIZATION
KINETIC MONTE CARLO
THIOPHENE
title_short A first approximation to simulate the electro-polymerization process
title_full A first approximation to simulate the electro-polymerization process
title_fullStr A first approximation to simulate the electro-polymerization process
title_full_unstemmed A first approximation to simulate the electro-polymerization process
title_sort A first approximation to simulate the electro-polymerization process
dc.creator.none.fl_str_mv Camarada, María Belén
Gimenez, Maria Cecilia
Schmickler, Wolfgang
del Valle, M. A.
author Camarada, María Belén
author_facet Camarada, María Belén
Gimenez, Maria Cecilia
Schmickler, Wolfgang
del Valle, M. A.
author_role author
author2 Gimenez, Maria Cecilia
Schmickler, Wolfgang
del Valle, M. A.
author2_role author
author
author
dc.subject.none.fl_str_mv CONDUCTING POLYMERS
ELECTRO-POLYMERIZATION
KINETIC MONTE CARLO
THIOPHENE
topic CONDUCTING POLYMERS
ELECTRO-POLYMERIZATION
KINETIC MONTE CARLO
THIOPHENE
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv With the aim of understanding the nucleation and growth mechanism of thiophene, a new computational simulation method based on a kinetic Monte Carlo algorithm was designed. It reproduces key processes such as diffusion, oligomerization, and the precipitation of oligomers onto the electrode surface. This paper describes all simulation details, reports the first computational results and contrasts them with previously published electro-polymerization evidence. The results agree well with experimental studies and demonstrate how computational simulations can help to understand the electrochemical process of conducting polymers formation.
Fil: Camarada, María Belén. Pontificia Universidad Católica de Chile. Facultad de Física; Chile. Universidad Católica de Chile; Chile
Fil: Gimenez, Maria Cecilia. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina. 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. Facultad de Física; Chile
description With the aim of understanding the nucleation and growth mechanism of thiophene, a new computational simulation method based on a kinetic Monte Carlo algorithm was designed. It reproduces key processes such as diffusion, oligomerization, and the precipitation of oligomers onto the electrode surface. This paper describes all simulation details, reports the first computational results and contrasts them with previously published electro-polymerization evidence. The results agree well with experimental studies and demonstrate how computational simulations can help to understand the electrochemical process of conducting polymers formation.
publishDate 2012
dc.date.none.fl_str_mv 2012-07
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/11336/197560
Camarada, María Belén; Gimenez, Maria Cecilia; Schmickler, Wolfgang; del Valle, M. A.; A first approximation to simulate the electro-polymerization process; Sociedad Chilena de Química; Journal of the Chilean Chemical Society; 57; 3; 7-2012; 1267-1271
0717-9324
0717-9707
CONICET Digital
CONICET
url http://hdl.handle.net/11336/197560
identifier_str_mv Camarada, María Belén; Gimenez, Maria Cecilia; Schmickler, Wolfgang; del Valle, M. A.; A first approximation to simulate the electro-polymerization process; Sociedad Chilena de Química; Journal of the Chilean Chemical Society; 57; 3; 7-2012; 1267-1271
0717-9324
0717-9707
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.4067/S0717-97072012000300015
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 Sociedad Chilena de Química
publisher.none.fl_str_mv Sociedad Chilena de Química
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
_version_ 1846082953078112256
score 13.22299

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