Speaker: Dr. Yue Qi, Brown University
Title: Multiscale Modeling Electrified Interfaces in Batteries
Abstract: Electrochemical interfaces govern technologies ranging from batteries to electrochemical synthesis. At these interfaces, both charged and charge-neutral species reorganize to form an electric double layer (EDL) that controls transport and interfacial reactions. Classical ELD theory, originated for fully solvated ions, proves increasingly inadequate for emerging electrolytes in advanced batteries, such as high-concentration liquid electrolytes (HCE), localized high-concentration liquid electrolytes (LHCE), and solid electrolytes (SE).
This presentation aims to tackle the challenges by constructing multiscale predictive models of charged interfaces, specifically focusing on Li-metal/electrolyte interfaces in batteries. At these interfaces, two critical charge transfer reactions need to be considered: the desired Li-ion transfer reactions in each cycle and the undesirable electrochemical decomposition of the electrolyte forming the solid electrolyte interphase (SEI). First, electrochemical thermodynamic cycles were constructed for full cells and half cells to define the absolute potentials for competing reactions. Then, an interactive Molecular Dynamics (MD) – Density Functional Theory (DFT) data-statistics model was developed to analyze the reduction reactions of multicomponent electrolytes within the EDL. The interplay among cations, anions, and various solvent species with a charged surface at different temperatures collectively influences the EDL structure and, consequently, the composition of the SEI. A multicomponent solution model is derived to transfer the non-ideality of complex electrolytes from atomistic scales to continuum Poisson-Boltzmann and Poisson–Nernst–Planck models for liquid electrolytes. On the other hand, the EDL in solid electrolytes must be solved via the Poisson–Fermi-Direct model. All inputs to these continuum models are derived directly from DFT or MD simulations, enabling a predictive multiscale framework with no empirical fitting. Together, these models of electrified interfaces provide not only mechanistic insight but also a practical toolset for the predictive design of interfaces in batteries and electrochemical synthesis.
Bio: Dr. Yue Qi is the Joan Wernig Sorensen Professor of Engineering at Brown University and serves as the Deputy Director of the Initiative for Sustainable Energy (ISE). She earned her B.S. in Materials Science and Engineering and Computer Science from Tsinghua University, followed by her Ph.D. from Caltech. For 12 years, she worked at General Motors R&D, developing multi-scale models to solve engineering challenges related to lightweight materials, fuel cells, and batteries. In 2013, she transitioned to academia, initially joining Michigan State University before moving to Brown University. Dr. Qi’s research focuses on multi-scale and multi-physics simulations, which are key to designing materials and interfaces critical to energy-efficient technologies. She has been recognized with several research awards, including the Brimacombe Medal from the Minerals, Metals & Materials Society (TMS), and was elected an MRS Fellow in 2026.
In person attendance at this seminar is only open to Columbia University affiliates. External guests are welcome to attend remotely. Please contact [email protected] if you need the Zoom link for this seminar.