A Theoretical Study of NH2 Radical Reactions with Propane and Its Kinetic Implications in NH3-Propane Blends’ Oxidation

The reaction of NH2 radicals with C3H8 is crucial for understanding the combustion behavior NH3/C3H8 blends. In this study, we investigated temperature dependence rate coefficients hydrogen abstraction reactions by using high-level theoretical approaches. potential energy surface was constructed at CCSD(T)/cc-pV(T, Q)//M06-2X/aug-cc-pVTZ level theory, and were computed conventional transition state incorporating corrections quantum tunneling hindered internal rotors (HIR). showed a strong curvature in Arrhenius behavior, capturing experimental literature data well low temperatures. However, T > 1500 K, theory severely overpredicted data. available studies did not align experiment high temperatures, possible reasons discrepancy are discussed. At 300 predominantly occurs secondary C-H site, which accounts approximately 95% total flux. primary site becomes dominant above 1700 K. A composite kinetic model built, incorporated + reactions. importance predicting blends demonstrated modeling.