(4bl) Predictive Kinetics for Chemical Engineering

Although detailed chemical kinetics are commonly used in gas-phase systems (combustion, atmospheric chemistry) they have yet to be widely applied to predictively modeling liquid phase and heterogeneous systems. Such models could rationalize observations, provide insight, direct experimental research, and suggest new catalyst materials. Ultimately I aim to tackle problems such as ?what temperature, pressure, flow rate, and catalyst alloy should I choose for my process to achieve product spectrum Y from feedstock X??

I will work towards this goal on two fronts: (1) Extending tools for the automatic generation of gas-phase reaction mechanisms, to also predict liquid-phase and surface reactions. (2) Automating the creation and interpretation of the quantum chemical calculations that will be used to provide data to the mechanism generation algorithms.

About me: BA, MEng (2004), PhD (2008): University of Cambridge, UK. PostDoc: Massachusetts Institute of Technology, USA.

Other presentation at this meeting: Mon 5:20PM, 151 A/B Room (Salt Palace Convention Center) Talk 153g: Building Models of Liquid Phase Kinetics and Separation: Hydrocarbon Autoxidation