Calculation of the diffusion coefficient of thiophene oligomers using molecular dynamics

Autores
Camarada, M. B.; Olmos Asar, Jimena Anahí; Mariscal, Marcelo; Del Valle, M. A.
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Electropolymerisation is a very useful methodology for conducting polymers synthesis. A total comprehension of this process will help on the designing of new materials with improved optical and electrical properties. In this sense, computational simulations can deliver important information at atomic scale. Within a kinetic Monte Carlo scheme, diffusion rates are crucial to obtain accurate predictions; however, experimental values of this dynamic property for different oligomers are very scarce among literature. In this study, the diffusion coefficient (D) of thiophene oligomers (1Th-6Th) has been calculated using molecular dynamics simulations coupled with the Einstein expression. Results are in the order of experimental values, demonstrating that this methodology is a fast and reliable alternative to calculate diffusion coefficients with low computational costs. © 2012 Copyright Taylor and Francis Group, LLC.
Fil: Camarada, M. B.. Universidad Católica de Chile; Chile
Fil: Olmos Asar, Jimena Anahí. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Fil: Mariscal, Marcelo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Fil: Del Valle, M. A.. Universidad Católica de Chile; Chile
Materia
Conducting Polymers
Diffusion Coefficient
Molecular Dynamics
Thiophene Oligomers
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:11336/61802
Acceder
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spelling Calculation of the diffusion coefficient of thiophene oligomers using molecular dynamicsCamarada, M. B.Olmos Asar, Jimena AnahíMariscal, MarceloDel Valle, M. A.Conducting PolymersDiffusion CoefficientMolecular DynamicsThiophene Oligomershttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Electropolymerisation is a very useful methodology for conducting polymers synthesis. A total comprehension of this process will help on the designing of new materials with improved optical and electrical properties. In this sense, computational simulations can deliver important information at atomic scale. Within a kinetic Monte Carlo scheme, diffusion rates are crucial to obtain accurate predictions; however, experimental values of this dynamic property for different oligomers are very scarce among literature. In this study, the diffusion coefficient (D) of thiophene oligomers (1Th-6Th) has been calculated using molecular dynamics simulations coupled with the Einstein expression. Results are in the order of experimental values, demonstrating that this methodology is a fast and reliable alternative to calculate diffusion coefficients with low computational costs. © 2012 Copyright Taylor and Francis Group, LLC.Fil: Camarada, M. B.. Universidad Católica de Chile; ChileFil: Olmos Asar, Jimena Anahí. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; ArgentinaFil: Mariscal, Marcelo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; ArgentinaFil: Del Valle, M. A.. Universidad Católica de Chile; ChileTaylor & Francis Ltd2012-09info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/61802Camarada, M. B.; Olmos Asar, Jimena Anahí; Mariscal, Marcelo; Del Valle, M. A.; Calculation of the diffusion coefficient of thiophene oligomers using molecular dynamics; Taylor & Francis Ltd; Molecular Simulation; 38; 11; 9-2012; 882-8850892-7022CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.tandfonline.com/doi/abs/10.1080/08927022.2012.664772info:eu-repo/semantics/altIdentifier/doi/10.1080/08927022.2012.664772info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T15:03:36Zoai:ri.conicet.gov.ar:11336/61802instacron: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 15:03:36.333CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Calculation of the diffusion coefficient of thiophene oligomers using molecular dynamics
title Calculation of the diffusion coefficient of thiophene oligomers using molecular dynamics
spellingShingle Calculation of the diffusion coefficient of thiophene oligomers using molecular dynamics
Camarada, M. B.
Conducting Polymers
Diffusion Coefficient
Molecular Dynamics
Thiophene Oligomers
title_short Calculation of the diffusion coefficient of thiophene oligomers using molecular dynamics
title_full Calculation of the diffusion coefficient of thiophene oligomers using molecular dynamics
title_fullStr Calculation of the diffusion coefficient of thiophene oligomers using molecular dynamics
title_full_unstemmed Calculation of the diffusion coefficient of thiophene oligomers using molecular dynamics
title_sort Calculation of the diffusion coefficient of thiophene oligomers using molecular dynamics
dc.creator.none.fl_str_mv Camarada, M. B.
Olmos Asar, Jimena Anahí
Mariscal, Marcelo
Del Valle, M. A.
author Camarada, M. B.
author_facet Camarada, M. B.
Olmos Asar, Jimena Anahí
Mariscal, Marcelo
Del Valle, M. A.
author_role author
author2 Olmos Asar, Jimena Anahí
Mariscal, Marcelo
Del Valle, M. A.
author2_role author
author
author
dc.subject.none.fl_str_mv Conducting Polymers
Diffusion Coefficient
Molecular Dynamics
Thiophene Oligomers
topic Conducting Polymers
Diffusion Coefficient
Molecular Dynamics
Thiophene Oligomers
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Electropolymerisation is a very useful methodology for conducting polymers synthesis. A total comprehension of this process will help on the designing of new materials with improved optical and electrical properties. In this sense, computational simulations can deliver important information at atomic scale. Within a kinetic Monte Carlo scheme, diffusion rates are crucial to obtain accurate predictions; however, experimental values of this dynamic property for different oligomers are very scarce among literature. In this study, the diffusion coefficient (D) of thiophene oligomers (1Th-6Th) has been calculated using molecular dynamics simulations coupled with the Einstein expression. Results are in the order of experimental values, demonstrating that this methodology is a fast and reliable alternative to calculate diffusion coefficients with low computational costs. © 2012 Copyright Taylor and Francis Group, LLC.
Fil: Camarada, M. B.. Universidad Católica de Chile; Chile
Fil: Olmos Asar, Jimena Anahí. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Fil: Mariscal, Marcelo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Fil: Del Valle, M. A.. Universidad Católica de Chile; Chile
description Electropolymerisation is a very useful methodology for conducting polymers synthesis. A total comprehension of this process will help on the designing of new materials with improved optical and electrical properties. In this sense, computational simulations can deliver important information at atomic scale. Within a kinetic Monte Carlo scheme, diffusion rates are crucial to obtain accurate predictions; however, experimental values of this dynamic property for different oligomers are very scarce among literature. In this study, the diffusion coefficient (D) of thiophene oligomers (1Th-6Th) has been calculated using molecular dynamics simulations coupled with the Einstein expression. Results are in the order of experimental values, demonstrating that this methodology is a fast and reliable alternative to calculate diffusion coefficients with low computational costs. © 2012 Copyright Taylor and Francis Group, LLC.
publishDate 2012
dc.date.none.fl_str_mv 2012-09
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/11336/61802
Camarada, M. B.; Olmos Asar, Jimena Anahí; Mariscal, Marcelo; Del Valle, M. A.; Calculation of the diffusion coefficient of thiophene oligomers using molecular dynamics; Taylor & Francis Ltd; Molecular Simulation; 38; 11; 9-2012; 882-885
0892-7022
CONICET Digital
CONICET
url http://hdl.handle.net/11336/61802
identifier_str_mv Camarada, M. B.; Olmos Asar, Jimena Anahí; Mariscal, Marcelo; Del Valle, M. A.; Calculation of the diffusion coefficient of thiophene oligomers using molecular dynamics; Taylor & Francis Ltd; Molecular Simulation; 38; 11; 9-2012; 882-885
0892-7022
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://www.tandfonline.com/doi/abs/10.1080/08927022.2012.664772
info:eu-repo/semantics/altIdentifier/doi/10.1080/08927022.2012.664772
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 Taylor & Francis Ltd
publisher.none.fl_str_mv Taylor & Francis Ltd
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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score 13.22299

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