Title: "Dynamics, Disorder, and Design: Understanding Functional Materials and Interfaces at the Atomic Scale"

Wanlu Li, Assistant Professo

University of California San Diego

Host: Rui Sun

Abstract: Functional materials rarely operate in the static, idealized structures through which they are often described. Under realistic conditions, interfaces continuously reorganize, disordered materials sample heterogeneous local environments, and chemical reactions reshape the structures that govern function. Understanding these dynamic and complex states, and ultimately learning how to control them, requires approaches that connect atomic-scale structure, molecular dynamics, and materials properties across relevant time and length scales.

This talk presents computational frameworks for understanding and designing functional materials beyond static structural pictures. Molecular simulations reveal the dynamic organization of solid–liquid and solid–solid interfaces and how their evolving atomic environments govern chemical reactivity, transport, and stability. This perspective is further extended to structurally complex and disordered materials, where distributions of local atomic environments, rather than a single well-defined structure, determine macroscopic behavior. Finally, machine learning and generative modeling provide a route to translate these mechanistic insights into predictive strategies for navigating complex materials spaces and identifying structures with targeted functionality.

Together, these studies establish a broader framework in which dynamics, disorder, and local chemical environments become design variables rather than sources of complexity. This perspective provides a foundation for connecting molecular-level understanding with the computational discovery of functional materials for catalysis, energy storage, and other emerging technologies.

Bio: Wanlu Li is an Assistant Professor of Chemical and Nano Engineering and an affiliated faculty member in Materials Science and Engineering at UC San Diego. Her research combines computational and theoretical chemistry, quantum mechanics, molecular dynamics, and machine learning to understand and design catalysts and materials for sustainable energy applications. The Li group develops computational approaches to study chemical bonding, electronic structure, catalytic reactions, nanoclusters, and materials under realistic and extreme conditions. Li earned her Ph.D. in Chemistry from Tsinghua University in 2019 and subsequently conducted postdoctoral research at Lawrence Berkeley National Laboratory and UC Berkeley before joining UC San Diego. [matsci.ucsd.edu], [wanlulilab.ucsd.edu]