Probing the antiknock effect of anisole through an ignition, speciation and modeling study of its blends with isooctane

In order to unravel the reaction pathways relevant to anisole co-oxidation within a fuel blend, a detailed study of isooctane/anisole blends was performed with the ULille RCM. Ignition delays as well as mole fraction profiles were measured during a two-stage ignition delay using sampling and GC techniques. These results are used to validate a kinetic model developed from ab initio calculations for the most relevant rate constants which included H-atom abstraction reactions from anisole, and reactions on the potential energy surfaces of methoxyphenyl + O-2 and anisyl + O-2 . Pressure dependent rate constants were computed for the methoxyphenyl + O-2 and anisyl + O-2 reactive systems using master equation code analysis. The new kinetic model shows good agreement with the experimental data. Dual brute-force sensitivity analysis was performed, on both first-and second-stages of ignition, allowing the identification of the most important reactions in the prediction of both ignition delays. It was observed that while pure anisole does not show NTC behavior, a 60/40 isooctane/anisole blend displays such behavior, as well as two-stage ignition. This suggests anisole addition may not be as beneficial to knock resistance as expected from its high octane number. The kinetic modeling results demonstrate the importance of H-abstraction reactions both from the methoxy group and from the aryl ring in ortho-position and the addition of the resultant radicals to O-2, mostly leading to the formation of polar or non-aromatic products. (C) 2020 The Combustion Institute. Published by Elsevier Inc. All rights reserved.

Automated summary

A detailed study of isooctane/anisole blends validates a kinetic model and highlights the potential limitation of anisole addition on knock resistance. The importance of H-abstraction reactions from the methoxy group and aryl ring in ortho-position is emphasized in the formation of polar or non-aromatic products.