TITLE:
Experimental and Computational Study of the Effect of Temperature on the Electro-Polymerization Process of Thiophene
AUTHORS:
María Belén Camarada, M. Romero, M. C. Giménez, W. Schmickler, M. A. del Valle
KEYWORDS:
Kinetic Monte Carlo; Conducting Polymers; Thiophene; Electro-Polymerization; Nucleation and Growth Mechanism
JOURNAL NAME:
Open Journal of Organic Polymer Materials,
Vol.3 No.3,
July
11,
2013
ABSTRACT: Temperature effect on the nucleation and growth
mechanisms (NGM) of poly(thiophene) (PTh) was investigated through experimental
and computational tools. The computational simulation method was based on a
kinetic Monte Carlo algorithm. It reproduced
key processes such as diffusion, oligomerization, and the precipitation of
oligomers onto the electrode surface. Electrochemical synthesis conditions at
temperatures between 263 and 303 K were optimized. The deconvolution of the i-t
transients reflected two contributions: a progressive nucleation with
three-dimensional growth controlled by diffusion and the other by charge
transfer, PN3Ddif and PN3Dct, respectively. As temperature decreased, a
diminution of the charge associated to each contribution was observed and the
nucleation induction time increased. Experimental and computational evidence
indicated that temperature does not change the nucleation and growth mechanism
(NGM). This effect was ascribed to kinetic factors rather than to film
conductivity. This work contrasts simulation and experimental evidence
and demonstrates how computational simulations can help to understand the
electrochemical process of conducting polymers formation.