2011 US Combustion Meeting presentation on Kinetic Modeling of Methyl Formate Oxidation

At the 7th U.S. National Combustion Meeting, Dr. West presented work on the Kinetic Modeling of Methyl Formate Oxidation. (Presentation date: March 21, 2011.)

A kinetic model for methyl formate oxidation is generated using our open-source Reaction Mechanism Generator (RMG) software, supplemented with high level quantum calculations and transition state theory (TST). New rate coefficients are calculated for the decomposition pathways of methyl formate, methoxy-formyl (CH3OC·O), and formyloxy-methyl (C·H2OCHO), and hydrogen abstractions from methyl formate by H and methyl radicals. We compare the predictions to experimental data including previously unpublished shock tube ignition delays over a wide range of T and P, as well as atmospheric-pressure laminar burning velocities and low-pressure flame species profiles from the literature. Using RMG we investigate the effect of changing the small molecule (C0−C1) “seed mechanism” and show that predictions of all the experiments are sensitive to these reactions. Until the small molecule chemistry is resolved it is impossible to have a conclusive mechanism for the fuel molecule oxidation.


Read Extended Abstract (proceedings paper)
View on SlideShare.net.

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