Molecular database based on paraffin oxidation pyrolysis

The trajectory data includes heating processes (every 4000 atomic configuration frames simulated) and isothermal pyrolysis processes (every 6000 atomic configuration frames simulated), cumulatively generating 150,000 high-resolution atomic trajectory frames (3 models × 5 temperature points × 10,000 frames/simulation).

Post-processing trajectory data covers 10 types of files/simulation, including reaction networks, species statistics, and reaction pathway analyses, totaling 150 standardized analysis files (formats include interactive .html reports, .csv species concentration tables, and .json reaction topology files). The raw trajectory and post-processed data amount to approximately 141 GB in total, stored in a hierarchical directory structure (example path: Simu1/2200K/thermostat/frames-thermostat/), comprehensively documenting the chemical bond evolution and radical reaction pathways of paraffin under high-temperature conditions.