433621 Supercritical Water Treatment of Alkyl Aromatics: Observations Beyond Model Predictions

Wednesday, November 11, 2015
Exhibit Hall 1 (Salt Palace Convention Center)
Mengjie Liu1, Adam G. Carr2, Caleb A. Class3, Lawrence Lai1, Tamba Monrose1 and William H. Green3, (1)Chemical Engineering, MIT, Cambridge, MA, (2)CATD, Aerodyne Research Inc., Billerica, MA, (3)Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA

Heavy oils are much less valuable than cleaner burning lighter fuels. Thermal cracking (pyrolysis) is a conventional way to convert heavy oils into lighter fuels, with the downside of producing a considerable amount of coke. Here, we study the cracking of heavy oil and model alkyl aromatics in supercritical water experimentally and with computer-generated kinetic models based on quantum chemistry calculations. Hexylbenzene was used as a model compound, and the computer-generated detailed model accurately predicts many of the experimental observations. Here we focus on several mysteries and discrepancies between the model and the experiments, including: (1) mis-predicted yields of alkanes vs. alkenes and styrene vs. ethyl benzene, (2) the formation of a dark colored product as well as multi-ring aromatics not predicted by the kinetic model, as well as (3) the unexpectedly slow conversion the alkyl aromatics in a heavy oil distillate relative to a pure alkyl aromatic model compound.

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