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Development of an Application in Python Language to Simulate Cyclic Voltammograms with Multiple Reaction Mechanisms.

2022; Institute of Physics; Volume: 106; Issue: 1 Linguagem: Inglês

10.1149/10601.0195ecst

2151-2051

Francisco Javier Rodríguez-Valenzuela, Omar Alejandro González-Meza, A. G. González-Gutiérrez, Maximiliano Bárcena-Soto, Roxana Larios-Durán, Norberto Casillas,

Molecular Junctions and Nanostructures

In this paper, the method of lines for predicting current responses as a function of potential for systems with single or multiple electron transfers, coupled with homogeneous chemical reactions and its implementation in an open-source code written in the freeware programming language Python is presented. The application of this method allows simulating cyclic voltammograms for any proposed mechanism and to obtain concentration profiles for each of the species participating in the reactions. Some of benefits for applying this strategy includes: a) the method does not require dimensionless variables, b) it is possible to carry out a direct simulation of current responses and concentration profiles for all participating species c) Its use is not limited by second party author copyright license and d) the method is easy to implement as an application.