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 We compare the predictions to experimental data including previously unpublished shock tube ignition delays over a wide range of T and P, as well as atmospheric-pressure laminar burning velocities and low-pressure flame species profiles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.
Links:
Read Extended Abstract (proceedings paper)
View on SlideShare.net.