A first approximation to simulate the electro-polymerization process

Artículo

Autoría

Camarada, María Belén ; GIMENEZ, MARIA CECILIA ; Schmickler, Wolfgang ; del Valle, M. A.

Fecha

2012

Editorial y Lugar de Edición

SOC CHILENA QUIMICA

Revista

JOURNAL OF THE CHILEAN CHEMICAL SOCIETY, vol. 57 (pp. 1267-1271) SOC CHILENA QUIMICA

Resumen Información suministrada por el agente en SIGEVA

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 experime... 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.

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Palabras Clave

KINETIC MONTE CARLOELECTRO-POLYMERIZATIONCONDUCTING POLYMERSTHIOPHENE

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http://hdl.handle.net/11336/197560