Kinetic Mechanism Development and Pollutant Chemistry in NH₃/H₂/CH₄ Combustion

However, the underlying chemical interactions, particularly coupled carbon–nitrogen (C–N) pathways, become increasingly complex as fuel composition expands. Existing kinetic mechanisms are typically constructed by manually merging NH₃ and hydrocarbon submechanisms, often with limited systematic treatment of C–N cross chemistry and frequently involving empirical tuning of kinetic parameters.

In this work, a comprehensive kinetic mechanism for NH₃/H₂/CH₄ combustion is developed using the Reaction Mechanism Generator without any empirical parameter tuning. The mechanism builds upon a previously validated NH₃/H₂ model and a recent, high-quality hydrocarbon mechanism. C–N chemistry is obtained from the literature when available and automatically constructed with Reaction Mechanism Generator when not.