Molecular Dataset of Paraffin Oxidative Pyrolysis: ReaxFF Molecular Dynamics Simulations and Reaction Network Analysis
This dataset provides high-precision molecular dynamics trajectories for oxidative pyrolysis of three paraffin models with distinct straight-chain hydrocarbon distributions, simulated over a temperature range of 2100–2500 K. The COMPASS force field was used for initial structure optimization, and the ReaxFF reactive force field for pyrolysis simulation. The database comprises atomic trajectories, species evolution information, and reaction network analysis results for both heating and isothermal cracking processes, totaling approximately 141 GB and including 150,000 atomic configuration frames. Data are stored in a hierarchical directory structure, supporting multi-scale mechanistic studies. The dataset enables quantitative analysis of carbon chain length effects on reaction pathways, high-resolution tracking of free radical evolution, and extraction of kinetic parameters across a wide temperature range. It provides an atomic-scale foundation for understanding paraffin oxidative pyrolysis, with implications for addressing wax deposition in oil and gas extraction, enhancing product selectivity in cracking processes, and advancing clean fuel technologies. The data are publicly available via DOI:10.57760/sciencedb.31639.