Bridging Scales in Energy Storage through Atomistic Simulations

The transition to a sustainable energy future presents one of the most pressing scientific and technological challenges of our time. Meeting this challenge requires the design of novel materials and processes that can efficiently generate, store, and convert energy while minimizing environmental impact. Achieving such breakthroughs depends critically on our ability to probe matter at the atomic scale, where the fundamental mechanisms governing performance and stability are determined. Atomistic simulations have become indispensable in this endeavor. Over the past decades, methods such as density functional theory (DFT), molecular dynamics (MD), and Monte Carlo (MC) have enabled unprecedented insights into the structural, electronic, and dynamical properties of energy-relevant materials. These approaches have revealed the microscopic pathways of catalytic reactions, the role of defects and disorder in storage media, and the mechanisms controlling ion transport and charge transfer in electrochemical devices. Through this hierarchy of methods, atomistic simulations serve as a unifying platform that links fundamental science with practical innovation. They allow us to highlight critical structure–property relationships, identify promising candidate materials before costly synthesis, and guide the optimization of architectures for improved performance, safety, and scalability. Importantly, when coupled with experimental validation, these simulations accelerate discovery cycles, reduce uncertainty, and open pathways to energy technologies that would be otherwise inaccessible through trial-and-error approaches alone.