Chemistry of Ammonia/Hydrogen and Ammonia/n-Heptane Fuels: Reaction Mechanism Updating and Chemical Kinetic Analysis

For spark ignition and compression ignition ammonia engines, a typical approach to ensure stable operation involves the blending of ammonia with hydrogen and diesel, respectively. For the ammonia/hydrogen fuel, in this study a comprehensive comparison was conducted firstly for the differences among existing chemical mechanisms according to the experimental data of ignition, oxidation, and flame propagation. The result indicates that the current reaction mechanisms for ammonia/hydrogen fuel exhibit high prediction accuracy only within limited condition ranges. Subsequently, considering the completeness of combustion reaction pathways for ammonia/hydrogen fuel, a chemical mechanism of ammonia and ammonia/hydrogen fuel was developed and optimized in this study, and the comprehensive validation demonstrates the accuracy of the developed mechanism. On this basis, the ammonia mechanism was integrated with the detailed n-heptane mechanism to derive a mechanism for ammonia/diesel fuel that includes 1351 species and 6227 reactions. The good performance of this mechanism was demonstrated in terms of the experimental data of ignition and oxidation. In addition, the ignition sensitivity and reaction pathways of ammonia/hydrogen fuel were investigated based on the constructed mechanism, and the significance of C3–C7/N reactions was also analyzed for the ammonia/diesel fuel ignition process.