Molecular dataset based on paraffin oxidative pyrolysis

As a key component of shale oil, petroleum fractions, and chemical products, the oxidative pyrolysis behavior of paraffin directly influences energy conversion efficiency and the direction of process optimization. A deep understanding of its oxidative pyrolysis mechanism is crucial for addressing wax deposition in oil and gas extraction, enhancing product selectivity in cracking processes, and advancing novel clean fuel technologies. Traditional experimental methods face challenges in capturing transient free-radical reaction pathways at high temperatures, whereas molecular dynamics simulations offer a powerful approach to bridge the research gap in elucidating atomic-scale dynamic mechanisms. This database is constructed based on high-precision molecular dynamics simulations, comprising oxidative pyrolysis trajectory data for three paraffin models featuring different straight-chain hydrocarbon distributions within the temperature range of 2100–2500 K. The COMPASS force field was employed to optimize the initial structures, and the ReaxFF reactive force field was used to simulate the oxidative pyrolysis process. The database includes atomic trajectories, species evolution information, and reaction network analysis results for both heating and isothermal cracking processes, with a total data volume of approximately 141 GB (including 150000 atomic configuration frames). The data is stored in a hierarchical directory structure, supporting multi-scale oxidative pyrolysis mechanism studies and providing atomic-scale dynamic evidence for revealing carbon chain length effects and temperature sensitivity.