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Polyaniline emeraldine salt in the amorphous solid state: polaron versus bipolaron
Canales Gabriel, Manel; Torras Costa, Juan; Fabregat Jové, Georgina; Meneguzzi, Alvaro; Alemán Llansó, Carlos
Universitat Politècnica de Catalunya. Departament de Física i Enginyeria Nuclear; Universitat Politècnica de Catalunya. Departament d'Enginyeria Química; Universitat Politècnica de Catalunya. SIMCON - Grup de Recerca de Simulació per Ordinador en Matèria Condensada; Universitat Politècnica de Catalunya. IMEM - Innovació, Modelització i Enginyeria en (BIO) Materials
The polaronic and bipolaronic forms of polyaniline emeraldine salt (PAni-ES) in the amorphous solid state have been simulated using classical molecular dynamics (MD) and hybrid quantum mechanical/molecular mechanical-molecular dynamics (QM/MM-MD) approaches. It should be remarked that the electronic state of PAni-ES has been theoretically investigated in the gas phase, solution phase, and crystalline state, but this is the first study in the amorphous solid state, which is the most typical for this conducting polymer. MD simulations were carried out using force-field parametrizations explicitly developed for polaronic and bipolaronic models. QM/MM-MD calculations were performed using a quantum mechanical zone defined by four repeat units. In addition of the structural and electronic characteristics of the two forms of PAni-ES, MD and QM/MM-MD simulations indicate that the bipolaronic is the most stable state of amorphous PAni-ES. Complementary studies have been carried out using different experimental techniques. Although the morphology and topography of doped and undoped PAni are very similar, comparison of their UV–vis spectra supports the preference toward the bipolaronic form of PAni-ES.
Àrees temàtiques de la UPC::Física
Molecular dynamics
Dinàmica molecular
Attribution-NonCommercial-NoDerivs 3.0 Spain

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