A comprehensive experimental and kinetic modeling study of ethylbenzene combustion

The flow reactor pyrolysis and jet-stirred reactor (JSR) oxidation of ethylbenzene are investigated in this work. The flow reactor pyrolysis is studied at pressures of 0.04, 0.2, and 1.0atm and temperatures from 850 to 1500K using synchrotron vacuum ultraviolet photoionization mass spectrometry. The jet-stirred reactor oxidation is studied at 1atm with three equivalence ratios (ϕ=0.5, 1.0, and 1.5) and at 10atm with the equivalence ratio of 1.0, using gas chromatography and Fourier transform infrared spectroscopy for mole fractions measurements. A detailed kinetic model of ethylbenzene pyrolysis and oxidation is developed by extending our recently reported oxidation models for toluene and styrene, and is validated on the new experimental data reported here. The benzyl radical and styrene are demonstrated to be the most important intermediates in both the pyrolysis and oxidation of ethylbenzene. For the JSR oxidation of ethylbenzene, the low temperature chemistry is found to play a significant role at 10atm. The present model is also validated on the experimental data from the literature, including the species concentration profiles and global combustion parameters such as ignition delay times and laminar flame speeds. The good performance of the model for reproducing these data reveals its ability to predict ethylbenzene combustion over a wide range of conditions.