A first approximation to simulate the electro-polymerization process

Abstract

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.