Modeling and simulation of multi-layered electrochemical cells*

Numerous studies have demonstrated the usefulness of multi-layered electrochemical cells for a wide variety of chemical processing applications. An example of such multi-layered structures is bi-polar membranes, in which an anion exchange membrane and cation exchange membrane (or appropriate poly-electrolytes) are layered adjacently, producing a built-in voltage and facilitating transport of species to/from the junction. Modeling and numerical simulation of such electrochemical cells allows for rapid design iteration and testing of hypotheses, particularly with regard to device geometry, layer physical properties, chemical compositions, reaction mechanisms, and catalyst application. In this work, we demonstrate the key features of a simulation suite that solves the extended Poisson-Nernst-Planck equations on a user-specified, multi-layered domain with user-specified physical/chemical properties in each layer. Solver implementation details are briefly discussed, validation cases are shown, and novel examples of multi-layered systems involving involving diffusion, electromigration, and chemical reactions are presented.