FLIER

Dr. Jim Pfaendtner, Bindra Career Development Professor and Associate Professor of Chemical Engineering at the University of Washington, will present a seminar in Spark 227 at 4:10 pm. REFRESHMENTS served at 3:30 pm.

Title: Using Computer Simulations to Understand and Control Chemical and Biochemical Reactions at Extreme Conditions

Abstract: Complex reacting systems are ubiquitous in the natural and engineered world. In this talk I will primarily focus on our recent goals of creating and using complex reaction networks to support the development of fast pyrolysis and combustion processes. The use of fast pyrolysis is attractive due to the huge range of potential products that can be produced – which is also the Achilles heel of the approach (i.e., selectivity and yield of desired compounds). Complicating this situation is the fact that biomass pyrolysis is multiphase and, at the industrial scale, can be severely heat and mass transfer limited. This compounds challenges in our ability to design and optimize new processes.

The first part of the talk will show how we are using tools of data science (data visualization and machine learning) to study lignin pyrolysis. I will demonstrate with a simple coupled transport / kinetics model the issues facing scale up and design of pyrolysis processes. Following that a detailed kinetic model of lignin pyrolysis that predicts measurable behavior across a wide range of species and conditions will be introduced. Finally, the use of machine learning and neural networks for obtaining a four order of magnitude increase in speed for kinetic models will be shown. The remainder of the talk will be spent discussing how we are using molecular dynamics simulations to discover new complex chemical reactions at extreme conditions (pyrolysis and combustion) – addressing the challenge of how to study complex reacting systems when we don’t have chemical intuition. Finally, I will briefly discuss this research in the context of the broader emerging area of “Chemical Engineering Data Science”.

Bio: Jim Pfaendtner is the Bindra Career Development Professor and Associate Professor of Chemical Engineering at the University of Washington. He holds a B.S. in Chemical Engineering (Georgia Tech, 2001) and a PhD in Chemical Engineering (Northwestern University, 2007). Additional appointments include Senior Scientist at the Pacific Northwest National Lab and a Senior Data Science Fellow at the UW eScience Institute. Jim’s research focus is computational molecular science and his recent teaching interests are in the area of teaching data science skills to grad students in chemical and materials science and engineering. Jim is a recipient of an NSF CAREER the University of Washington Distinguished Teaching Award. Jim is currently the director of an NSF graduate training program (NRT) at the intersection of data science and clean energy.