Macroscopic and Microscopic Kinetic Analysis and Multiparameter Prediction Model Construction for Hydrogen-Enriched...

Investigating the explosion mechanisms of hydrogen-enriched propane is essential for safe development of the hydrogen energy industry and the petrochemical sector. In this study, Chemkin software analyzes the explosion characteristics of hydrogen-enriched propane. Gray relational analysis (GRA) quantitatively assesses the correlation between macroscopic parameters and microscopic species, and a multiresponse prediction model is constructed using partial least-squares regression (PLSR). The results show that when the hydrogen blending ratio is below 30%, the explosion pressure increases significantly, while the growth rate slows beyond 70%. In contrast, the adiabatic flame temperature rises modestly at low hydrogen ratios but increases rapidly at higher ratios. The concentrations of free radicals (H, O, OH) and H₂O rise with the hydrogen ratio, whereas CO₂ concentration decreases steadily. The R1 reaction (H + O₂ → O + OH) is identified as a key step in the chain reaction mechanism. GRA reveals strong correlations: the coefficient between explosion pressure and flame temperature is 0.91, between flame temperature and H₂O concentration is 0.92, and between OH and CO₂ concentrations is 0.95. The PLSR model accurately predicts macroscopic explosion characteristics based on microscopic species concentrations. These results provide a theoretical foundation for safely using hydrogen-enriched propane.