Dr. Perla Balbuena, Mike O’Connor I Chair Professor of Chemical Engineering at Texas A&M University will give a seminar titled "Understanding Macroscopic Battery Degradation Observations through Ab initio Theory, Atomistic and Coarse-Grained Simulations, and Experiments" to the interested faculty and students at Discovery Park.

Abstract

In the era of vehicle electrification, automation is also an important component, and this requires simulations able to reproduce experimental observables with maximum fidelity and a minimum of experimental data. This means prediction. However, how far or how close are we from prediction? In this talk, I will focus on battery degradation phenomena, certainly associated with materials evolution, and illustrate methodologies able to generate useful predictions of dynamic changes in battery materials and components during cycling. The methods cover a wide range of scales and phenomena, from atomistic effects of electrochemical and chemical reactions to transport and phase nucleation processes. In our analysis, we find that such abundance of coexistent events goes along with environment richness: multiple dissimilar materials, and complex phases and interfaces. We will show the development of a new coarse-grained algorithm that follows the physical events receiving input from ab initio methods and providing a realistic description of plating and stripping processes coexisting with chemical, electrochemical, and nucleation reactions in complex electrolytes reducing on the Li metal surface during cycling of Li metal batteries.

Bio

Professor Perla Balbuena holds the Mike O’Connor I Chair Professor of Chemical Engineering and University Distinguished Professor at Texas A&M University, where she has joint appointments with the Chemistry Department and with the Materials Science and Engineering Department. She received her PhD in Chemical Engineering from The University of Texas at Austin. Her research interests center on the characterization of the underlying mechanisms driving surface and interfacial chemical and electrochemical processes. To accomplish these goals, she uses and develops first-principles based computational techniques, and her findings are integrated with experimental measurements from multiple collaborations with laboratories in the US and abroad. Perla has more than 350 peer-reviewed publications with over 25,000 citations according to Google Scholar (accessed 1/15/2025). She is a Fellow of the American Association for the Advancement of Science (AAAS), a Fellow of the American institute of Chemical Engineers (AIChE), and a Fellow of the Electrochemical Society (ECS). Perla is an Associate Editor for the Journal of the Electrochemical Society and is in the Editorial Board for the Journal of Physical Chemistry of the American Chemical Society.