Key Takeaways & Executive Findings
- •• • 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.
Abstract
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.
1. Introduction
In indirect coal liquefaction, residual waxes from Fischer-Tropsch synthesis—such as heavy oil filter cakes, heavy wax filter cakes, and catalyst replacement filter cakes—pose significant operational and economic challenges. These waxes contain high-carbon-number paraffins (C14–C45) whose oxidative pyrolysis behavior directly determines energy conversion efficiency and resource recovery potential. Traditional experimental methods struggle to capture transient free-radical pathways at high temperatures, leaving a critical gap in understanding the atomic-scale mechanisms that govern product selectivity and wax deposition.
This dataset addresses that bottleneck by employing ReaxFF molecular dynamics simulations to generate comprehensive oxidative pyrolysis trajectories for three paraffin models across 2100–2500 K. The multi-model design and high-resolution data enable systematic investigation of carbon chain length effects and temperature sensitivity, providing the atomic-scale evidence needed to optimize industrial cracking processes and develop clean fuel technologies. The standardized storage and public availability via DOI ensure that the data can be readily used for kinetic parameter extraction and machine learning applications.
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YANG Lin, YANG Yanfang, LU Kuan (2026). Molecular Dataset of Paraffin Oxidative Pyrolysis: ReaxFF Molecular Dynamics Simulations and Reaction Network Analysis. Journal of Fuel Chemistry and Technology. https://doi.org/10.1016/S1872-5813(26)60646-9
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Frequently Asked Questions
What is the total data volume and number of atomic configuration frames in the dataset?
The dataset comprises approximately 141 GB of data, including 150,000 atomic configuration frames, covering three paraffin models across a temperature range of 2100–2500 K.
Which force fields were used for structure optimization and reactive simulation, and why?
The COMPASS force field was used for initial structure optimization to ensure accurate equilibrium geometries, while the ReaxFF reactive force field was employed for simulating the oxidative pyrolysis process, as it can describe bond breaking and formation during high-temperature reactions.
How does the dataset support analysis of carbon chain length effects on reaction pathways?
The dataset includes three paraffin models with different straight-chain hydrocarbon distributions, allowing direct comparison of reaction networks and species evolution as a function of chain length, which is critical for understanding selectivity in industrial cracking.
What is the temperature range covered, and how does it facilitate kinetic parameter extraction?
The simulations span 2100–2500 K, a range that enables observation of both heating and isothermal cracking processes. This wide coverage allows extraction of Arrhenius parameters and identification of mechanistic transition thresholds, essential for reactor modeling.
How is the data structured to ensure reproducibility and ease of use?
Data are stored in a hierarchical directory structure with compatible formats, ensuring that atomic trajectories, species evolution, and reaction network analyses are readily accessible. The dataset is publicly available via DOI:10.57760/sciencedb.31639, supporting independent verification and further analysis.
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