Detailed description of the molecular organization behind AFM images of polymer coatings: a molecular modeling approach

The current experimental techniques of surface characterization provide structural information on a much larger scale than that in which atomistic details can be observed. In this work, this size gap gets reduced by consistently combining different modeling techniques, which leads to describe the to...

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Autores: Zanuy Gomara, David|||0000-0001-7704-2178, Fabregat Jové, Georgina|||0000-0001-8967-9950, Triguero Enguídanos, Jordi|||0000-0002-3861-5225, Alemán Llansó, Carlos|||0000-0003-4462-6075
Tipo de recurso: artículo
Fecha de publicación:2018
País:España
Institución:Universitat Politècnica de Catalunya (UPC)
Repositorio:UPCommons. Portal del coneixement obert de la UPC
Idioma:inglés
OAI Identifier:oai:upcommons.upc.edu:2117/122641
Acceso en línea:https://hdl.handle.net/2117/122641
https://dx.doi.org/10.1021/acs.jpcc.8b04497
Access Level:acceso abierto
Palabra clave:Polymers
Coatings
Molecules--Models
Polímers
Molècules -- Models
Àrees temàtiques de la UPC::Enginyeria química
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spelling Detailed description of the molecular organization behind AFM images of polymer coatings: a molecular modeling approachZanuy Gomara, David|||0000-0001-7704-2178Fabregat Jové, Georgina|||0000-0001-8967-9950Triguero Enguídanos, Jordi|||0000-0002-3861-5225Alemán Llansó, Carlos|||0000-0003-4462-6075PolymersCoatingsMolecules--ModelsPolímersMolècules -- ModelsÀrees temàtiques de la UPC::Enginyeria químicaThe current experimental techniques of surface characterization provide structural information on a much larger scale than that in which atomistic details can be observed. In this work, this size gap gets reduced by consistently combining different modeling techniques, which leads to describe the topographic profiles of thin polymer coatings at the atomistic level. A new modeling protocol that combines Monte Carlo generation with molecular dynamics relaxation has allowed us to reproduce the experimental topography of extremely thin poly(3,4-ethylenedioxythiophene) coating films using only the generated molecular models. The key element of this protocol relies on parceling the studied surfaces in independent small plots, of which detailed molecular models are built. Combining a finite number of independent models enables us to mimic the molecular organization of a large length of film that is orders of magnitude larger than the commonly used size in molecular models. The reconstructed area reproduces the thickness and roughness of very thin polymer coatings that were explicitly obtained for this study using very short electropolymerization times. This work shows a feasible way of visualizing with atomistic detail surfaces coated with polymeric films.Peer Reviewed20182018-08-1320182018-10-19journal articlehttp://purl.org/coar/resource_type/c_6501AMhttp://purl.org/coar/version/c_ab4af688f83e57aainfo:eu-repo/semantics/articleapplication/pdfhttps://hdl.handle.net/2117/122641https://dx.doi.org/10.1021/acs.jpcc.8b04497reponame:UPCommons. Portal del coneixement obert de la UPCinstname:Universitat Politècnica de Catalunya (UPC)Inglésengopen accesshttp://purl.org/coar/access_right/c_abf2Attribution-NonCommercial-NoDerivs 3.0 Spainhttp://creativecommons.org/licenses/by-nc-nd/3.0/es/info:eu-repo/semantics/openAccessoai:upcommons.upc.edu:2117/1226412026-05-27T15:37:01Z
dc.title.none.fl_str_mv Detailed description of the molecular organization behind AFM images of polymer coatings: a molecular modeling approach
title Detailed description of the molecular organization behind AFM images of polymer coatings: a molecular modeling approach
spellingShingle Detailed description of the molecular organization behind AFM images of polymer coatings: a molecular modeling approach
Zanuy Gomara, David|||0000-0001-7704-2178
Polymers
Coatings
Molecules--Models
Polímers
Molècules -- Models
Àrees temàtiques de la UPC::Enginyeria química
title_short Detailed description of the molecular organization behind AFM images of polymer coatings: a molecular modeling approach
title_full Detailed description of the molecular organization behind AFM images of polymer coatings: a molecular modeling approach
title_fullStr Detailed description of the molecular organization behind AFM images of polymer coatings: a molecular modeling approach
title_full_unstemmed Detailed description of the molecular organization behind AFM images of polymer coatings: a molecular modeling approach
title_sort Detailed description of the molecular organization behind AFM images of polymer coatings: a molecular modeling approach
dc.creator.none.fl_str_mv Zanuy Gomara, David|||0000-0001-7704-2178
Fabregat Jové, Georgina|||0000-0001-8967-9950
Triguero Enguídanos, Jordi|||0000-0002-3861-5225
Alemán Llansó, Carlos|||0000-0003-4462-6075
author Zanuy Gomara, David|||0000-0001-7704-2178
author_facet Zanuy Gomara, David|||0000-0001-7704-2178
Fabregat Jové, Georgina|||0000-0001-8967-9950
Triguero Enguídanos, Jordi|||0000-0002-3861-5225
Alemán Llansó, Carlos|||0000-0003-4462-6075
author_role author
author2 Fabregat Jové, Georgina|||0000-0001-8967-9950
Triguero Enguídanos, Jordi|||0000-0002-3861-5225
Alemán Llansó, Carlos|||0000-0003-4462-6075
author2_role author
author
author
dc.subject.none.fl_str_mv Polymers
Coatings
Molecules--Models
Polímers
Molècules -- Models
Àrees temàtiques de la UPC::Enginyeria química
topic Polymers
Coatings
Molecules--Models
Polímers
Molècules -- Models
Àrees temàtiques de la UPC::Enginyeria química
description The current experimental techniques of surface characterization provide structural information on a much larger scale than that in which atomistic details can be observed. In this work, this size gap gets reduced by consistently combining different modeling techniques, which leads to describe the topographic profiles of thin polymer coatings at the atomistic level. A new modeling protocol that combines Monte Carlo generation with molecular dynamics relaxation has allowed us to reproduce the experimental topography of extremely thin poly(3,4-ethylenedioxythiophene) coating films using only the generated molecular models. The key element of this protocol relies on parceling the studied surfaces in independent small plots, of which detailed molecular models are built. Combining a finite number of independent models enables us to mimic the molecular organization of a large length of film that is orders of magnitude larger than the commonly used size in molecular models. The reconstructed area reproduces the thickness and roughness of very thin polymer coatings that were explicitly obtained for this study using very short electropolymerization times. This work shows a feasible way of visualizing with atomistic detail surfaces coated with polymeric films.
publishDate 2018
dc.date.none.fl_str_mv 2018
2018-08-13
2018
2018-10-19
dc.type.none.fl_str_mv journal article
http://purl.org/coar/resource_type/c_6501
AM
http://purl.org/coar/version/c_ab4af688f83e57aa
dc.type.openaire.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv https://hdl.handle.net/2117/122641
https://dx.doi.org/10.1021/acs.jpcc.8b04497
url https://hdl.handle.net/2117/122641
https://dx.doi.org/10.1021/acs.jpcc.8b04497
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2
Attribution-NonCommercial-NoDerivs 3.0 Spain
http://creativecommons.org/licenses/by-nc-nd/3.0/es/
dc.rights.openaire.fl_str_mv info:eu-repo/semantics/openAccess
rights_invalid_str_mv open access
http://purl.org/coar/access_right/c_abf2
Attribution-NonCommercial-NoDerivs 3.0 Spain
http://creativecommons.org/licenses/by-nc-nd/3.0/es/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv reponame:UPCommons. Portal del coneixement obert de la UPC
instname:Universitat Politècnica de Catalunya (UPC)
instname_str Universitat Politècnica de Catalunya (UPC)
reponame_str UPCommons. Portal del coneixement obert de la UPC
collection UPCommons. Portal del coneixement obert de la UPC
repository.name.fl_str_mv
repository.mail.fl_str_mv
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