A first approximation to simulate the electro-polymerization process

• M. B CAMARADA ^[2] ; M.C GIMENE ^[1] ; W SCHMICKLER ^[3] ; M. A DEL VALLE ^[2]
  1. [1] Universidad Nacional de Córdoba

     Universidad Nacional de Córdoba

     Argentina

     
  2. [2] Pontificia Universidad Católica Chile Facultad de Química Lab. Electroquímica de Polímeros
  3. [3] Ulm University Department of Theoretical Chemistry

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• Localización: Journal of the Chilean Chemical Society (Boletín de la Sociedad Chilena de Química), ISSN-e 0717-6309, ISSN 0366-1644, Vol. 57, Nº. 3, 2012, págs. 1267-1271
• Idioma: inglés
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• Resumen

  • With the aim of understanding the nucleation and growth mechanism of thiophene, a new computational simulation method based on a kinetic Monte Carlo algorithm was designed. It reproduces key processes such as diffusion, oligomerization, and the precipitation of oligomers onto the electrode surface. This paper describes all simulation details, reports the first computational results and contrasts them with previously published electro-polymerization evidence. The results agree well with experimental studies and demonstrate how computational simulations can help to understand the electrochemical process of conducting polymers formation.