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Microscopic mechanism study of nitromethane oxidation: based on ReaxFF molecular dynamics simulation
Wentao Deng1, Qian Li1, Yun Chao1,2
1School of Carbon Neutrality, Jiangxi University of Science and Technology Nanchang 330013 China wuli198679@163.com chaoyun2001_09@126.com.
RSC Advances
|July 22, 2026
Summary
This study used ReaxFF-MD simulations to explore nitromethane oxidation at high temperatures. Increased temperature and oxygen accelerated reactions, with CH2O identified as a key intermediate, impacting product yields and activation energies.
Area of Science:
- Chemical kinetics
- Combustion science
- Molecular dynamics
Background:
- Nitromethane is a high-energy density fuel with complex oxidation pathways.
- Understanding its combustion behavior is crucial for safety and performance in energetic applications.
Purpose of the Study:
- To investigate the oxidation reaction mechanism of nitromethane at high temperatures (2400–3000 K) using ReaxFF-MD simulations.
- To determine the effects of temperature and oxygen concentration on reaction pathways and product formation.
- To analyze the activation energies for nitromethane decomposition and oxidation under various conditions.
Main Methods:
- ReaxFF-based reactive force field molecular dynamics (ReaxFF-MD) simulations.
- Simulations conducted across a temperature range of 2400–3000 K.
- Arrhenius analysis applied to determine activation energies.
Main Results:
- Both temperature and oxygen concentration significantly influence nitromethane oxidation.
- Increased temperature accelerates reactant consumption and intermediate conversion, enhancing reaction rates.
- CH2O identified as a key intermediate; higher oxygen content promotes CO2 and H2O formation while reducing H2 and N2 yields.
- Activation energies for nitromethane thermal decomposition and oxidation systems were quantified.
Conclusions:
- High temperatures and oxygen availability are critical factors in nitromethane oxidation.
- The study provides insights into the reaction kinetics and intermediate species governing nitromethane combustion.
- Quantified activation energies offer valuable data for kinetic modeling and predicting combustion behavior.
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