Investigation of ethane pyrolysis and oxidation at high pressures using global optimization based on shock tube data

Tranter et al. conducted a series of experiments of ethane oxidation and pyrolysis covering a wide range of temperature (800 K-1500 K) and pressure (40 bar-1000 bar) in a high pressure shock tube. The reaction products were measured using gas chromatography. The results of these experiments were re-evaluated by optimizing selected rate parameters of the NUIG C5 v49 combustion mechanism updated with a previously optimized H2/CO combustion mechanism. The rate parameters of 14 reactions were selected based on sensitivity analysis and preliminary uncertainty estimations for optimization. Arrhenius parameters (A, n, E) of the selected reaction steps were optimized using not only the experimental data of Tranter et al., but also the results of direct measurements and theoretical determinations related to these reactions. The obtained mechanism with the optimized rate parameters described the experiments of Tranter et al. much better than the original mechanism. New rate coefficient expressions were obtained for the 14 reactions with temperature dependent uncertainties, recommended for the temperature and pressure ranges above.