Computational modeling and simulation for rechargeable batteries

Computational modeling is playing an increasingly important role in materials research and design. At the system level, the impact of cell design, electrode thickness, electrode morphology, new packaging techniques, and numerous other factors on battery performance can be predicted with battery simulators based on complex electrochemical transport equations. Such simulation tools have allowed the battery industry to optimize the power and energy density that can be achieved with a given set of electrode and electrolyte materials. At the materials level, first-principles calculations, which can be used to predict properties of previously unknown materials ab initio, have now made it possible to design materials for higher capacity and better stability. The state of the art in computational modeling of rechargeable batteries is reviewed.