Study on the control of porosity in films of polythiophene derivatives
10.1016/j.polymer.2019.121858
Inclou dades d'ús des de 2022
Cita com:
hdl:2117/171750
Tipus de documentArticle
Data publicació2019-11-07
EditorElsevier
Condicions d'accésAccés obert
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Reconeixement-NoComercial-SenseObraDerivada 3.0 Espanya
Abstract
Conducting polymers typically exhibit different oxidation states, which are easily interchangeable among them by means of the application of an electrical potential. In this work, we present a theoretical and experimental study to regulate the pore size of poly(3,4-ethylenedioxythiophene) (PEDOT) films doped with ClO4- ions by controlling their oxidation state. More specifically, different bulk and surface PEDOT models have been evaluated applying 2D- and 3-D periodic boundary conditions to density functional theory calculations. In highly oxidized PEDOT films, calculations predict that the incorporation of dopant ions increases the separation between neighboring chains, causing a structural re-organization. Thus, the calculated average pore size, which has been modeled as a structural defect in 2D surface models, increases by 15.1%. This increment is consistent with experimental measures of the nanopore size in PEDOT films with enhanced porosity, which reflect a difference of 25.2% between the oxidized and reduced forms. This superficial phenomenon could easily be used to retain and release controlled drugs through the application of different electric potentials
CitacióRuano, G.; Aleman, C.; Torras, J. Study on the control of porosity in films of polythiophene derivatives. "Polymer", 7 Novembre 2019, vol. 182, p. 121858:1-121858:9
ISSN0032-3861
Versió de l'editorhttps://www.sciencedirect.com/science/article/pii/S003238611930864X
Fitxers | Descripció | Mida | Format | Visualitza |
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Ruano_manuscript_v3.docx | Ruano et al. Polymer 2019 | 1,964Mb | Microsoft Word 2007 | Visualitza/Obre |
Ruano_manuscript_v3.pdf | 1,306Mb | Visualitza/Obre |