Theoretical and kinetic modelling study of the oxidation of oxygenated aromatic hydrocarbons: reaction classes and rate rules

Oxygenated aromatics are of interest both as components of bio-oils derived from fast pyrolysis of biomass, and for their potential use as anti-knocking additives. In this work, we propose a list of reaction classes for the pyrolysis and combustion of oxygenated aromatics in order to systematize the development of kinetic mechanisms, along the same line of the traditional approach for n- and iso-alkanes. Based on our list of reaction classes, we are performing ab initio Transition State Theory (TST) based Master Equation (ME) calculations of rate constants of relevant oxygenated aromatic hydrocarbons to derive rate rules. The latest version of the CRECK kinetic model (1905) was updated and validated on a large variety of experimental data for phenol and anisole.