摘要
•Mechanism comprising 125 species and 939 reactions for C2H4/NH3 combustion.•Comprehensive validation against experimental data for ignition delay times, laminar flame speeds and species profiles.•Coupling of the mechanism with 2-D CFD to predict PAHs, soot and C–N–H species in diffusion flames.•Predictions of key pollutants and soot signals in non-premixed C2H4/NH3/H2 flames alongside reaction pathway analysis.•Incorporation and predictions of previously missing nitrogenous species CH3CN and CH2CHCN formation in 2-D counterflow flame simulations.
Ethylene/ammonia combustion in non-premixed flames presents critical challenges for predicting NOX, soot, and their precursors. This study elucidates fundamental mechanisms governing nitrogen oxide formation and soot pathways, essential knowledge for developing next-generation dual-fuel energy systems. To overcome these challenges, multidimensional computational fluid dynamics (CFD) simulations coupled with a kinetic mechanism comprising 125 species and 939 reactions are employed to reveal how pollutant formation is affected by the addition of NH3 and H2 fuels in ethylene flames. The mechanism is validated against experimental data, with C–N–H chemistry refined through sensitivity analysis. Additionally, a 2-D CFD model enhances prediction accuracy by capturing curtain flow effects absent in 1-D approaches, while the Moss-Brookes-Hall model predicts soot volume fractions under non-premixed ammonia and hydrogen doped flames. In 2-D co-flow flame simulations, the soot-inception-rate constant (Ca) is identified for different cases to match predicted soot volume fractions. These improvements enable the first comprehensive predictions of CO, CH4, N-pollutants (NO, NO2) and PAH/soot signals in non-premixed ethylene/ammonia/hydrogen flames, revealing essential C–N–H formation mechanisms.