Zhao Yu will present "Physicochemical Properties of Advanced Electrolytes Using Molecular Simulations."
Abstract: The Li-ion battery, comprised of essential components of electrodes, electrolytes, separators, and current collectors, is a critical technology that has revolutionized consumer electronics, is revolutionizing mobility, and is poised to revolutionize the electric grid. Compared to electrodes, electrolytes are frequently less studied and considered the bottleneck in the development of batteries. Molecular simulations, a pivotal computing method, offer comprehensive insights into materials’ behavior and play an essential role in accelerating materials design. This presentation will begin by elucidating the evolving challenges and goals associated with battery electrolytes, emphasizing the indispensable role of molecular simulations in their development. Subsequently, I will showcase a computational battery electrolyte workflow through several case studies, including an exploration of solvation-dynamics relationships in newly designed fluorinated ether electrolytes and an investigation into the formation mechanism of solid electrolyte interphase at the interface between Li metal electrodes and these new electrolytes. The talk underscores the significance of molecular simulations in establishing a fundamental understanding of the bulk and interfacial properties of advanced battery electrolytes, providing an outlook for future studies.
Biosketch: Dr. Zhou (Joe) Yu has been a postdoc research associate in the Theoretical Division at Los Alamos National Laboratory since November 2021. Before that, he took his first postdoc training in the Materials Science Division at Argonne National Laboratory from February 2019 to November 2021. He got a Ph.D. in Mechanical Engineering at Virginia Tech in December 2018. His research interests focus on understanding and predicting the physicochemical properties of advanced energy materials, especially battery electrolytes, using molecular simulations and theory-driven approaches spanning spatio-temporal scales. His studies have been published in highly ranked journals, including Nature Nanotechnology, Nature Communications, ACS Energy Letters, Energy & Environmental Materials, Journal of Materials Chemistry A, etc.
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