Study on the control of porosity in films of polythiophene derivatives
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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
CitationRuano, G.; Aleman, C.; Torras, J. Study on the control of porosity in films of polythiophene derivatives. "Polymer", 7 Novembre 2019, vol. 182, p. 121858.
|Ruano_manuscript_v3.docx||Ruano et al. Polymer 2019||1,964Mb||Microsoft Word 2007||Restricted access|