Experimental and kinetic modeling investigation on sec-butylbenzene combustion: Flow reactor pyrolysis and laminar flame propagation at various pressures

This work reports the investigation on pyrolysis and laminar flame propagation of sec-butylbenzene. The pyrolysis experiments were performed in a flow reactor using synchrotron vacuum ultraviolet photoionization mass spectrometry from 780 to 1166K at 0.04 and 1 atm. The pyrolysis products were identified and their mole fraction profiles versus the heating temperature were evaluated. The laminar burning velocities of sec-butylbenzene/air mixtures were measured at the initial temperature of 423K and initial pressures of 1-10 atm in a high-pressure constant-volume cylindrical combustion vessel with the equivalence ratio from 0.7 to 1.5. Furthermore, a kinetic model was developed to predict the pyrolysis and laminar flame propagation of sec-butylbenzene. Validation of the present model was performed against the new experimental data in this work. Rate of production analysis and sensitivity analysis were performed to provide insight into the chemistry in fuel decomposition and polycyclic aromatic hydrocarbons (PAHs) formation. In the flow reactor pyrolysis, the consumption of sec-butylbenzene is mainly controlled by the unimolecular decomposition reactions and H-atom abstraction reactions at both low and atmospheric pressures. Fuel specific pathways through propenylbenzene and alpha-methylstyrene become the dominant formation pathways of indene and naphthalene. In the laminar flame propagation, the laminar burning velocity of sec-butylbenzene is sensitive to the reactions of both small species and fuel-relevant intermediates under all investigated conditions. In particular, the pyrolysis reactions in the fuel sub-mechanism play inhibition effects on the laminar flame propagation of sec-butylbenzene under rich conditions. The laminar burning velocity of sec-butylbenzene is also compared with benzene, toluene and ethylbenzene under same initial conditions. Both the thermodynamic and kinetic effects are responsible for the difference in laminar burning velocities of these aromatic fuels. (C) 2019 The Combustion Institute. Published by Elsevier Inc. All rights reserved.