Physicochemical Properties of Advanced Electrolytes Using Molecular Simulations

Li-ion battery, with 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, as one of the most crucial computing methods, can provide comprehensive insights into materials behavior and play an essential role in accelerating materials design.

In this talk, I will introduce how we use molecular dynamics simulation to develop a nanostructure-dynamics relationship in water-in-salt electrolytes and help design novel fluorinated electrolytes. Meanwhile, the formation mechanisms of solid electrolyte interphases at the interface between a Li metal electrode and the newly designed fluorinated electrolytes have also been elucidated using ab initio molecular dynamics simulations.

This talk highlights the importance of molecular simulations in developing a fundamental understanding of advanced battery electrolytes’ bulk and interfacial properties and presents an outlook for future studies.