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2015 年 12 月 18 日
Seminar - Improving combustion engines (and other systems) through automatic construction of detailed chemical kinetic models Preferred by Dr Richard West

Date: 18 December 2015 (Friday)

Time: 2:30 pm – 3:30 pm

Venue: AG206, The Hong Kong Polytechnic University

Abstract:

To design and optimize combustion engines requires an understanding of the chemistry of combustion. Futuristic engine designs and alternative bio-fuels make predictive models of the kinetics of chemical reactions ever more useful. Progress in combustion research has been good, and recent kinetic models can describe and predict many combustion phenomena; but these models of reaction mechanisms are frighteningly complicated, containing tens of thousands of simultaneous reactions. Building such detailed kinetic models by hand is both tedious and challenging. Instead we can automate the process by teaching a computer program to predict the chemistry, which is at least less tedious.

I will first describe the open-source software Reaction Mechanism Generator (RMG) that we develop. It constructs kinetic models composed of elementary chemical reaction steps, using a general understanding of how molecules react. I will then briefly describe a few of our projects to improve and extend RMG, including the interpretation and error-checking of kinetic models of combustion and the automation of transition state theory calculations. We also have projects on the prediction of solvents’ effects on reaction kinetics in the liquid phase; the improvement of predictions for biomass-derived fuels; and explorations into the worlds of silicon hydrides, chlorinated hydrocarbons, and heterogeneous catalysts.

Bio-sketch:

Dr Richard West is an Assistant Professor of Chemical Engineering at Northeastern University in Boston, Massachusetts, USA. He holds B.A., M.Eng., and Ph.D. degrees in Chemical Engineering from the University of Cambridge, UK. He was a Postdoctoral Research Associate at the Massachusetts Institute of Technology (MIT) from 2008 until 2011 when he moved a short distance to Northeastern University. His research centers on predictive kinetic modeling of chemically reacting systems, and is funded by the American Chemical Society’s Petroleum Research Fund and the National Science Foundation.