Modeling and simulation of metal-air batteries

Abstract Model-based design is an indispensable tool in the development of high-performance metal-air batteries. From screening the properties of new materials all the way up through designing cells, methods like density functional theory (DFT), molecular dynamics (MD), lattice Boltzmann method and continuum modeling give battery researchers unparalleled insight into the key mechanisms that determine cell performance. This chapter reviews current model-based design methods that are being used to improve metal-air battery design. Starting with an overview of fundamental modeling principles, the discussion gives in-depth examples of recent modeling advances and how they support the development of metal-air battery materials, components, cells, and systems.