Testing and validating electroanalytical simulations

Abstract

Digital simulations are a commonly used tool in electrochemical and electroanalytical research. However, even though the employed computational methods often feature significant complexity, testing routines are rarely specified or discussed in literature. In this work, we address this topic and describe approaches towards testing electrochemical simulation software. While focussing on simple systems featuring Nernstian reactions in 1 : 1 stoichiometries, we guide through rigorous testing processes of one- and two dimensional simulations with regard to applications in cyclic voltammetry. To this end, we compile expressions for the calculation of key values as references, discuss the conduction of convergence studies, and suggest approaches to automated software testing.