Comparison and validation of detailed kinetic models for the oxidation of light alkenes

The increasing interest in light alkenes oxidation for the development of detailed kinetic model is mainly due to their relevance in the combustion chemistry of most common fuels and their formation in the oxidation of higher alkanes. This study analyses the detailed kinetic mechanisms for the oxidation of linear lighter alkenes, ethylene, propylene and 1-butene, through the comparison of several combustion kinetic models retrieved from current literature with respect to the experimental data for the laminar burning velocity in air, and for the ignition delay time, by varying either reactant concentration or initial temperature. The mechanisms by University of California, San Diego (UCSD), Konnov group (KOM), University of Southern California (USC), Saudi Aramco 2.0 (SAM), Lawrence Livermore National Laboratory (LLNL), and Politecnico of Milano (CRECK) have been evaluated through a unified statistical analysis. A sensitivity analysis for the laminar burning velocity was also performed to assess and compare the reactions described in the studied models and sort by relevance. Best fits are produced by the LLNL and the UCSD model even if the optimal results can depend on the specific hydrocarbon. We then produced a new mechanism by adding the UCSD for C3 and LLNL for C4 or more, which resulted to work better. © 2018 American Chemical Society