Department Seminar

Upcoming Seminar

From Materials Sustainability to Quantum Devices: First-Principles Insights into Dynamic Interfaces
Prof. Elizabeth Lee, UC Irvine

September 2, 2026
4:00pm-5:00pm via Zoom

Join 9/2 Zoom
Meeting ID: 632 019 7010

Abstract

Material interfaces are the critical frontiers where macroscopic functionality is born from microscopic phenomena—where bonds break, charges migrate, and energy carriers scatter. While first-principles molecular dynamics (FPMD) provides atomic-level insights into these processes, its high computational cost has traditionally restricted its application to simplified, idealized systems. I will discuss our computational approach for overcoming these limitations by integrating FPMD with machine learning and rare-event sampling. By bridging the gap between quantum fidelity and complex, long-timescale phenomena, we explore three distinct technological frontiers: (i) accelerating reactive chemistry at polymer–metal interfaces for sustainable plastic recycling, (ii) mapping how structural defects dictate nanoscale thermal transport in metals and alloys, and (iii) investigating charge-transfer mechanisms at semiconductor–water interfaces to realize robust quantum sensors. Overall, these results demonstrate how predictive, first-principles insights into interfacial behavior can provide a rational design roadmap for the next generation of sustainable, electronic, and quantum technologies.

Biosketch

Elizabeth "Liza" Lee is a Samueli Faculty Development Chair Assistant Professor in the Department of Materials Science and Engineering; Department of Chemical and Bimolecular Engineering, and the Eddleman Quantum Institute at UCI. She leads the Computational Engineering of Material Interfaces (CeMi) Lab, which develops quantum-classical simulation frameworks — combining electronic structure methods, machine learning, and molecular modeling— to reveal atomic-scale mechanisms at dynamic materials interfaces. Her research interests include materials for sustainability and quantum defects in semiconductors. Before joining UCI, she was a postdoctoral scholar in the Pritzker School of Molecular Engineering at the University of Chicago, where she developed first-principles computational frameworks with neural networks to investigate chemical bonding dynamics and equilibria in quantum materials and metal surfaces. She earned her Ph.D. at the Massachusetts Institute of Technology, where she studied nanoscale energy transport phenomena in molecular semiconductors, such as colloidal quantum dots and conjugated polymers, to design next-generation photovoltaics and LEDs. Her honors include the NSF CAREER Award, the UCI Samueli Faculty Development Chair Award, the DOE ASCR Leadership Computing Challenge Award, the NSF Graduate Research Fellowship, and the AIChE Electronics and Photonics Materials Award. She has also received recognition for excellence in teaching and mentoring, including the UCI Engineering Student Council's Professor of the Year Award and the University of Chicago Maria Lastra Postdoctoral Mentor Award.