Numerical study of the effect of oxygenated blending compounds on soot formation in shock tubes

This numerical study deals with the influence of blends on the amount of soot formed in shock tubes, which were simulated by assuming a homogeneous plug flow reactor model. For this purpose, first, the reaction model used here was validated against experimental results previously obtained in the literature. Then, the soot volume fractions of various mixtures of methyl tert-butyl ether (MTBE)–benzene, isobutene–benzene, methanol–benzene, and ethanol–benzene diluted in argon were simulated and compared to the results of benzene–argon pyrolysis at 1721 K and 5.4 MPa. For MTBE, isobutene, methanol, and ethanol, small amounts of additives to benzene–argon mixtures promoted soot formation, for the shock tube model assumed, while higher concentrations of these additives led to smaller soot volume fractions in comparison to pure benzene–argon pyrolysis. The most significant soot promotion effect was found for the additives MTBE and isobutene. The channel for MTBE decomposition producing isobutene and methanol is very effective at temperatures beyond 1200 K. Thus, both MTBE–benzene and isobutene–benzene mixtures diluted in argon showed rather similar behavior in regard to soot formation. Special emphasis was directed toward the causes for the concentration-dependent influence of the blends on the amount of soot formed. Aromatic hydrocarbons and acetylene were identified as key gas-phase species that determine the trends in the formation of soot of various mixtures. From reaction flux analysis for phenanthrene, it was deduced that the combinative routes including phenyl species play a major role in forming PAHs, especially at early reaction times. It is found that the additives play an important role in providing material to grow side chains, such as by reaction channels including phenylacetylene or benzyl, which are confirmed to form aromatic hydrocarbons and thus to influence the amount of soot formed, particularly when the concentrations of the blends are increased.