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Reactive Molecular Dynamics Insights into Hydrogen and Carbon Coproduction during Methane and Propane Pyrolysis
Yuan Tian1,2, Nathalie De Geyter2, Carla Bittencourt1
1Research Group ChIPS, Department of Chemistry, University of Mons, 20 Place du Parc, Mons 7000, Belgium.
The Journal of Physical Chemistry. A
|March 18, 2026
Summary
This study used simulations to explore methane and propane pyrolysis, finding propane decomposes faster, producing hydrogen and carbon byproducts. High-density conditions favor the polyyne model for carbon nucleation.
Area of Science:
- Computational Chemistry
- Materials Science
- Chemical Engineering
Background:
- Pyrolysis of light hydrocarbons is crucial for energy production and materials synthesis.
- Understanding the kinetics and mechanisms of pyrolysis under various conditions is essential.
- High-temperature and high-density pyrolysis present unique challenges and opportunities for byproduct formation.
Purpose of the Study:
- To investigate the pyrolysis behavior of methane (CH4) and propane (C3H8) under high-temperature and high-density conditions.
- To elucidate the coproduction mechanisms of hydrogen (H2) and carbon-based byproducts.
- To analyze the carbon nucleation process and identify dominant models under studied conditions.
Main Methods:
- Reactive molecular dynamics (ReaxFF-MD) simulations were employed to model the pyrolysis processes.
- Simulations focused on high-temperature and high-density conditions.
- Detailed analysis of reaction pathways, intermediate species, and final product formation was conducted.
Main Results:
- Propane (C3H8) decomposes faster than methane (CH4) due to weaker C-C bonds.
- Hydrogen (H2) production is primarily via hydrogen abstraction reactions, increasing with time.
- Carbon cluster formation follows fragmentation, chain growth, and aromatization/graphitization stages, with the polyyne model dominating at high densities.
Conclusions:
- ReaxFF-MD simulations provide atomic-level insights into light hydrocarbon pyrolysis.
- The study reveals distinct differences in CH4 and C3H8 pyrolysis kinetics and byproduct formation.
- The dominant carbon nucleation model shifts from PAH to polyyne with increasing density and temperature.
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