Challenges in developing an accurate predictive model for electrochemical energy storage devices

An accurate model, which can predict the electro-thermal performance and lifetime of electrochemical energy storage devices, is a vital, yet missing, element of current research focusing on electrochemical cell design and use. The main obstacle is a method to model the electrode-electrolyte interface. This paper provides a general overview of existing modeling methods and their limitations. A simple example illustrating a first principle based approach for modeling the interface between graphene with a copper backing and a single layer of water is demonstrated. A major limitation of first principles methods is the high computational cost. Challenges and future directions for research in modeling interfaces are also discussed.