CBE Seminar (Zoom): Membranes, Sorbents and Nanocatalysts - From Design to Deep Learning
Department of Chemistry
Registration link for non-UCI people: https://forms.gle/NwAFnmCB3SgeudhG9
Abstract: My group is interested in both knowledge- and data-driven design of functional molecules and materials in chemical separations, nanocatalysis, and electric energy storage from a computational perspective. In this talk, I will first discuss several design approaches to tune and control pore size to achieve desired gas separation performances via graphene membranes. Concepts of ion-gating and entropy selectivity will be demonstrated via molecular simulations. Next, I will talk about porous carbonaceous materials for carbon capture; here we show that the 77K-N2-adsorption isotherms of porous carbons can be used as direct input to train convolutional neural networks for prediction of gas separation performance and to explore much broader porosity space. In the third topic, I will show exciting progress in atomically precise metal-hydride nanocluster catalysts where the challenge to locate the hydrides was addressed by deep neural networks. In each of the studies, one will see a close interplay between computation and experiment, demonstrating that computation or an experiment in silico is now a valuable tool to drive advances chemical separations and catalysis
Bio: De-en Jiang is a professor of chemistry at UC Riverside, as well as a cooperating faculty member of chemical & environmental engineering and materials science and engineering. He received his B.S. and M.S. degrees from Peking University and Ph.D. degree from UCLA, all in chemistry. He worked at Oak Ridge National Laboratory, first as a postdoc and then as a staff scientist, before joining UCR in 2014. His research focuses on computational materials chemistry for energy and the environment. He received the DOE Early Career Award and the Presidential Early Career Awards for Scientists and Engineers. According to Google Scholar, his 320+ peer-reviewed publications have been cited over 22,500 times. He is a newly elected Fellow of the American Association for the Advancement of Science.
Host: Professor Vojislav Stamenkovic