William H. Green, Department of Chemical Engineering, MIT
"Progress towards Accurate Predictions of Molecular Properties, Reactions, and Kinetics"
Password = ChBE2022
Historically, most chemical engineering has been done using simple models derived from limited experimental data. This has been effective overall, but often the models are not as accurate as desired and have limited scope. So typically expensive pilot plant experimental campaigns are required before one can design and build a new system, or be confident about what will happen if one changes the feed or reaction conditions. Today, we routinely solve complicated models on the computer, we can compute many model parameters accurately from first principles, and we have increasing abilities to generate and use large data sets. Is it therefore time for chemical engineers to shift away from our historical approach? In this talk I will show some recent advances in predicting molecular properties, reaction products and rate coefficients, and overall system kinetics, based on a combination of first-principles calculations and machine learning from existing experimental data sets. I will conclude by discussing some of the challenges that must be addressed before chemical engineering can transition to a new paradigm based on predictive models.
William H. Green is a world leader in chemical reaction engineering, and he has led many combined experimental/modeling research projects related to fuels, combustion, and pyrolysis. He is well known for developing computer methods to predict the behavior of complicated reacting mixtures, many of which are included in the Reaction Mechanism Generator software package. He also creates numerical methods, including methods for machine learning in chemistry. Recently his group has developed machine-learning methods for accurately predicting the products of organic reactions, thermochemistry, solvation, and reaction barrier heights. He also invents and analyzes technologies to reduce greenhouse gas emissions; two of his inventions are now being commercialized. He earned his B.A. from Swarthmore College in 1983, and his Ph.D. from UC Berkeley in 1988. After postdocs at Cambridge and Penn, he worked for Exxon for 6 years before joining the Chemical Engineering faculty at MIT in 1997. He has written or co-authored more than 300 journal articles, which have been cited more than 16,000 times. He is a Fellow of the AAAS and of the Combustion Institute, and has received the ACS Glenn Award in Fuel Chemistry and AIChE’s Wilhelm Award in Reaction Engineering. He also received the Mohr Award for Outstanding Teaching from MIT, and the Thiele Lectureship Award from Notre Dame. He previously served as the Editor of the International Journal of Chemical Kinetics, as the faculty chair of MIT’s Mobility of the Future project, and as the Executive Officer of the MIT Department of Chemical Engineering.