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dc.contributor.authorZanuy Gomara, David
dc.contributor.authorFabregat Jové, Georgina
dc.contributor.authorTriguero Enguídanos, Jordi
dc.contributor.authorAlemán Llansó, Carlos
dc.contributor.otherUniversitat Politècnica de Catalunya. Departament d'Enginyeria Química
dc.date.accessioned2018-10-19T07:15:23Z
dc.date.available2019-08-13T00:25:36Z
dc.date.issued2018-08-13
dc.identifier.citationZanuy, D., Fabregat, G., Triguero, J., Aleman, C. Detailed description of the molecular organization behind AFM images of polymer coatings: a molecular modeling approach. "The journal of physical chemistry. Part C, nanomaterials and interfaces", 13 Agost 2018, vol. 122, núm. 35, p. 20261-20270.
dc.identifier.issn1932-7447
dc.identifier.urihttp://hdl.handle.net/2117/122641
dc.description.abstractThe 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.
dc.format.extent10 p.
dc.language.isoeng
dc.rightsAttribution-NonCommercial-NoDerivs 3.0 Spain
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/3.0/es/
dc.subjectÀrees temàtiques de la UPC::Enginyeria química
dc.subject.lcshPolymers
dc.subject.lcshCoatings
dc.subject.lcshMolecules--Models
dc.titleDetailed description of the molecular organization behind AFM images of polymer coatings: a molecular modeling approach
dc.typeArticle
dc.subject.lemacPolímers
dc.subject.lemacMolècules -- Models
dc.contributor.groupUniversitat Politècnica de Catalunya. IMEM-BRT- Innovation in Materials and Molecular Engineering - Biomaterials for Regenerative Therapies
dc.identifier.doi10.1021/acs.jpcc.8b04497
dc.description.peerreviewedPeer Reviewed
dc.relation.publisherversionhttps://pubs.acs.org/doi/10.1021/acs.jpcc.8b04497
dc.rights.accessOpen Access
local.identifier.drac23391684
dc.description.versionPostprint (author's final draft)
local.citation.authorZanuy, D.; Fabregat, G.; Triguero, J.; Aleman, C.
local.citation.publicationNameThe journal of physical chemistry. Part C, nanomaterials and interfaces
local.citation.volume122
local.citation.number35
local.citation.startingPage20261
local.citation.endingPage20270


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Attribution-NonCommercial-NoDerivs 3.0 Spain
Except where otherwise noted, content on this work is licensed under a Creative Commons license : Attribution-NonCommercial-NoDerivs 3.0 Spain