Detailed kinetic modeling of ethane oxidation

Abstract

A detailed chemical kinetic model has been developed for ethane oxidation that is applicable over a wide range of temperatures and pressures. This model incorporates the results of recent ab initio studies of the important low-temperature pathways of the C 2H 5 + O 2 reaction as well as several C 2H 6 + RO 2 abstraction reactions. These results change significantly the nature of the chain-branching reactions in ethane oxidation. The temperature and pressure dependencies of the rate coefficients in the model are represented by Chebyshev polynomials. The model predictions were compared to a variety of data, which include different reactor types and cover a wide range of temperatures, pressures, and equivalence ratios. These experiments include high-pressure flow reactor studies of lean ethane oxidation, PSR studies of both lean and rich ethane oxidation at different pressures, shock-tube studies of ethane oxidation and pyrolysis, and low-pressure flame experiments. The current model, with no adjustments, describes the experimental data reasonably well. A first-order sensitivity analysis identified the most important reactions in each of the kinetic regimes. The implications of inclusion of the concerted elimination of HO 2 from ethylperoxy on hydrocarbon ignition are discussed.