"The Power and Opportunities of Atomistic Simulations in Battery Research"
Atomistic simulations have revolutionized materials discovery and innovation, with unprecedented success demonstrated by materials project and creation of other open-source database for novel applications. In addition to materials properties prediction, atomistic simulations also hold great promise to decipher the intertwined structure-property relationship and its relation to synthesis and processing conditions, and to identify key contributors that dictate materials performance in operation. In this presentation, I will showcase application of atomistic simulations in these areas and illustrate how the design of next-generation energy storage systems can be greatly accelerated by the insights obtained from atomic-scale simulations.