Application of Open-Source, Python-Based Tools for the Simulation of Electrochemical Systems

Mathematical models of electrochemical systems are useful to refine our understanding of systems containing complex, coupled phenomena, to design and control electrochemical devices, and to help novices in developing intuition for the behavior of electrochemical systems. Regardless of the application, elucidating the relationship between current and potential is central to understanding how electrochemical systems behave. Here, we report on historical and future perspectives of simulating electrochemical systems with open-source, python-based tools. FEniCSx, a popular open-source computing platform for solving partial differential equations, is applied to the solution of primary and secondary current distributions for two- and three- dimensional geometries. FEniCSx is used on both desktop computers as well as within high performance computing environments, such as Georgia Tech's PACE. Simulations are known to increase interactions between instructors and students, and to help students visualize content. Recently, python tools have been applied to simple electrochemical systems. Because of the low barrier to entry and access to numerous computational packages, the Anaconda distribution of python is promoted. A series of dynamic simulations are designed to help students improve their understanding of electrochemical systems. These simulations feature animation and use of widgets that allow students to adjust parameters and immediately observe the results.