Automated Reaction Mechanism Generation Including Nitrogen As a Heteroatom

The open-source Reaction Mechanism Generator (RMG) software and its thermochemical and reaction kinetics databases have been extended to include nitrogen as a heteroatom. Specific changes to RMG and the mining of thermochemistry and reaction kinetics data will be discussed. This new version of RMG has been tested by generating a reaction mechanism for pyrolysis and oxidation of ethylamine (CH₃CH₂NH₂), and the generated model was benchmarked to recent shock tube studies. Ethylamine was selected as a model nitrogen-containing organic species since it is the simplest primary amine containing important characteristic chemical bonds (i.e., C–C, C–H, C–N, and N–H), and it is also a model molecule for nitrogen-containing species found in biofuels. Validation of the reaction network with experimental data showed that the generated model successfully reproduces measured radical levels (NH₂ and OH) as well as ignition delay times. This work presents the potential to automatically generate detailed chemical models for nitrogen-containing species, and specifically unveils the pyrolysis and oxidation mechanisms of ethylamine.