The Power and Opportunities of Atomistic Simulations in Battery Research

This Chemistry Department seminar presents Dr. Sabrina Wan of the Lawrence Livermore National Lab. 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.