A new detailed kinetic model for surrogate fuels: C3MechV3.3

Abstract

There is an increasing demand for kinetic models of surrogate components to predict the combustion and emissions of real fuels. In this paper, a new surrogate fuel mechanism, C3MechV3.3, is proposed by the Computational Chemistry Consortium (C3). This mechanism is constructed based on a C0 – C4 core mechanism, with important species of interest in complex fuel surrogates such as the hexane isomers, n-heptane, iso-octane, nC8 – nC12 linear alkanes as well as polycyclic aromatic hydrocarbons (PAHs) and NOx as pollutants. This kinetic model consists of the latest chemistry subsets developed by the different partners in the context of the C3 effort. The proposed model was tested against a comprehensive set of experimental data for various fuels and blends over a wide range of temperatures, pressures, dilutions and equivalence ratios. Overall, the model shows good predictions for most of the experimental data. In particular, the focus of the validation is on natural gas/n-alkanes, primary reference fuel (PRF) and toluene primary reference fuel (TPRF) mixtures. Due to the large size of C3MechV3.3, a mechanism processing tool was developed to abstract species and reactions to generate any particular surrogate fuel and multi- fuel mechanisms of smaller size which can be used for preliminary mechanism reduction.

Keywords

• Computational chemistry consortium
• Complex fuels
• Surrogate fuel mechanism
• PAH chemistry
• NOx chemistry