Skeletal and compact validated mechanisms for iso-dodecane using a decoupling methodology

Iso-dodecane is an important component in developing surrogate fuel mixtures for conventional and alternative jet fuels. Despite some progress in recent years, there is still a requirement for a compact mechanism that is well validated in both low and high temperatures when compared to the experimental data. This paper develops a new compact mechanism with the aid of a decoupling methodology for iso-dodecane validated against available experimental data over a wide range of pressures and equivalence ratios. The ignition delay results show excellent agreement over a wide range of temperatures from 600 to 1300 K that covers low and high limits compared to the empirical data at 15, 20, and 40 bar and at lean, stoichiometric, and rich conditions. The maximum discrepancy between the simulations and the experiments by a factor of 1.7 was observed for 750 K at the rich condition at 15 bar. Laminar burning velocity simulations at two different pressures were conducted for iso-dodecane, and the results were compared with the available experimental data for alcohol-to-jet (ATJ) fuel, which is mostly composed of iso-dodecane. It was found that there was very good agreement between the modeling results and the experimental data. The final version of the new mechanism includes 158 species and 986 reactions and has potential in further functional kinetic investigations and to use for complex geometries of combustion systems such as Equivalent Reactor Network analyses.