The chemical structure effects of alkylbenzenes on soot formation in a laminar co-flow flame

Alkylbenzene isomers are often used in transportation fuel surrogates but have different sooting tendencies. There is a need to understand how their chemical structures affect the soot formation mechanism. In this study, the chemical structure effects of alkylbenzenes (1,2,4-trimethylbenzene (124TMB) and n-propylbenzene (PBZ)) on soot formation in a laminar diffusion flame were experimentally and numerically investigated. In the experiment, the optical time-resolved laser-induced incandescence (LII) and spectral soot emission (SSE) diagnostics were used to measure radial soot volume fraction, primary particle diameter and flame temperature profiles. The radial number density was also experimentally derived. The results are consistent with the literature as 124TMB exhibits higher soot concentration than PBZ. From the analyses of the primary particle diameters and the derived number density, this is caused by the higher soot nucleation rate for 124TMB. This conclusion is supported by numerical modeling, which utilized the detailed CoFlame code with a moderately reduced CRECK mechanism. The simulation results show that 124TMB has earlier soot inception and Polycyclic Aromatic Hydrocarbon (PAH) addition than PBZ. Consistent with both earlier soot inception and PAH addition, the 124TMB model predicts earlier pyrene (A4) formation, suggesting 124TMB has alternative reaction pathways for pyrene formation. The reaction pathway analysis suggests that pyrene is formed via the aromatic radical recombination route, as opposed to the conventional HACA mechanism. Bypassing the formation of the second ring could be the reason for 124TMB having earlier soot nucleation. In contrast, the PBZ model predicts that the formation of pyrene follows the slower HACA pathways, leading to later soot nucleation.