• • The dataset covers three paraffin models with different carbon chain distributions, enabling quantitative analysis of carbon chain length effects on oxidative pyrolysis pathways, critical for optimizing Fischer-Tropsch wax conversion.
• • Simulations span 2100–2500 K, facilitating extraction of kinetic parameters and identification of mechanistic transition thresholds, essential for reactor design and process control.
• • The database includes 150,000 atomic configuration frames (≈141 GB), providing high-resolution trajectories that capture transient free-radical evolution, which is experimentally inaccessible.
• • Data are stored in a standardized hierarchical structure with compatible formats, ensuring reproducibility and ready-to-use nature for machine learning-driven kinetic model development.