Modeling and Optimization of Natural Gas Non-Catalytic Partial Oxidation with Hierarchical-Integrated Mechanism

Non-catalytic partial oxidation (POX) of natural gas is gaining importance in low-carbon energy systems for methane conversion to acetylene, syngas, and olefins. However, uncontrolled polycyclic aromatic hydrocarbons (PAHs) and soot formation remain challenges. This work developed a Hierarchical-Integrated Mechanism (HI-Mechanism) by constructing detailed C0-C6, C5-C15 and C16 mechanisms, and then hierarchically simplifying C5-C15 subsystems, ultimately integrating them into a final mechanism with 397 species and 5135 reactions. The HI-Mechanism accurately predicted shock tube ignition delays and major species concentrations. Microkinetic analyses, including production rates and reaction sensitivity, revealed key pathways and enabled reliable product distribution prediction. The HI-Mechanism provides theoretical guidance for optimizing POX of natural gas processes and can be extended to complex systems like heavy oil cracking, supporting clean energy technology development.