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An updated reduced gas-phase kinetic mechanism was developed and integrated with aerosol models to predict soot formation characteristics in ethylene nonpremixed and premixed flames. A primary objective is to investigate the sensitivity of the soot formation to various chemical pathways for large polycyclic aromatic hydrocarbons (PAH). The gas-phase chemical mechanism adopted the KAUST-Aramco PAH Mech 1.0, which utilized the AramcoMech 1.3 for gas-phase reactions validated for up to C2 fuels. In addition, PAH species up to coronene (C 24 H 12 or A7) were included to describe the detailed formation pathways of soot precursors. In this study, the detailed chemical mechanism was reduced from 397 to 99 species using directed relation graph with expert knowledge (DRG-X) and sensitivity analysis. The method of moments with interpolative closure (MOMIC) was employed for the soot aerosol model. Counterflow nonpremixed flames at low strain rate sooting conditions were considered, for which the sensitivity of soot formation characteristics to different nucleation pathways were investigated. Premixed flame experiment data at different equivalence ratios were also used for validation. The findings show that higher PAH concentrations result in a higher soot nucleation rate, and that the total soot volume and average size of the particles are predicted in good agreement with experimental results. Subsequently, the effects of different pathways, with respect to pyrene-or coronene-based nucleation models, on the net soot formation rate were analyzed. It was found that the nucleation processes (i.e., soot inception) are sensitive to the choice of PAH precursors, and consideration of higher PAH species beyond pyrene is critical for accurate prediction of the overall soot formation.

International audienceThe understanding of spray combustion processes is of primary importance, as it is encountered in a wide range of industrial applications. In the present work, mesoscale-resolved simulations of a 3D turbulent counterflow spray configuration are conducted. Primary focus is on examining the effect of the coupling between turbulence, evap- oration, mixing, and combustion. By considering different initial droplet diameters and through comparisons with turbulent and laminar configurations at the same operating condition, it is shown that preferential concentration can lead to conditions of locally high mixture-fraction composition. In addition, local variability in strain rate and droplet diameter introduces a bifurcation of the spray flame. This bifurcation consists of spray flame structures exhibiting single-reaction or double-reaction structures. It is shown that this bimodal behavior is linked to the existence of a hysteresis in the laminar spray flame structure for droplet diameter variations, as well as the occurrence of a bifur- cation for strain rate variations. These results have direct implications for flamelet-based tabulation methods, since identifying the appropriate flamelet structure in turbulent spray flames would require informations about boundary conditions and the flamelet history

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