Reaction Model Development of Selected Aromatics as Relevant Molecules of a Kerosene Surrogate—The Importance of m-Xylene Within the Combustion of 1,3,5-Trimethylbenzene

The development of advanced reaction models to predict pollutant emissions in aero-engine combustors usually relies on surrogate formulations of a specific jet fuel for mimicking its chemical composition. 1,3,5-trimethylbenzene is one of the suitable components to represent aromatics species in those surrogates. However, a comprehensive reaction model for 1,3,5-trimethylbenzene combustion requires a mechanism to describe the m-xylene oxidation. In this work, the development of a chemical kinetic mechanism for describing the m-xylene combustion in a wide parameter range (i.e., temperature, pressure, and fuel equivalence ratios) is presented. The m-xylene reaction submodel was developed based on existing reaction mechanisms of similar species such as toluene and reaction pathways adapted from literature. The submodel was integrated into an existing detailed mechanism that contains the kinetics of a wide range of n-paraffins, isoparaffins, cycloparaffins, and aromatics. Simulation results for m-xylene were validated against experimental data available in literature. Results show that the presented m-xylene mechanism correctly predicts ignition delay times at different pressures and temperatures as well as laminar burning velocities at atmospheric pressure and various fuel equivalence ratios. At high pressure, some deviations of the calculated laminar burning velocity and the measured values are obtained at stoichiometric to rich equivalence ratios. Additionally, the model predicts reasonably well concentration profiles of major and intermediate species at different temperatures and atmospheric pressure.