(Invited) Challenges in Multiscale Modeling of Electrochemical Energy Storage Systems

Multiscale modeling for energy storage systems is a favorite subject for many applications from basic understanding of the properties of energy storage materials in the molecular level to system operation and performance at scales. Frequently, the challenges faced by the modelers are often focused on the technical barriers and issues such as parameterization and modeling framework. The challenges in the fundamental science are much less discussed. Here we will provide some perspectives on basic science aspects and explain how they impact the theoretical framework in multiscale model and approaches. We will use the Li metal as an example to explain how the properties of Li reflect its chemical stability, how the environment impacts its chemical stability, and how electrochemical stripping and deposition affect its stability. As this basic understanding developed from the molecular level extends to different spatial and temporal scales, what challenges we are facing in the modeling framework that impede our realization of the predictions accurately for various applications.