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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.
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 applications.
Purpose of the Study:
- To investigate the oxidation reaction of nitromethane using ReaxFF-MD simulations.
- To determine the effects of temperature and oxygen concentration on reaction pathways and kinetics.
- To identify key intermediates and reaction products.
Main Methods:
- ReaxFF-MD simulations were performed at temperatures between 2400 K and 3000 K.
- Systematic variation of temperature and initial oxygen concentration.
- Arrhenius analysis was applied to determine activation energies.
Main Results:
- Higher temperatures and oxygen concentrations accelerated nitromethane oxidation.
- CH2O was identified as a major carbon-containing intermediate.
- Increased oxygen promoted CO2 and H2O formation, while decreasing H2 and N2 yields.
- Activation energies varied with fuel-oxidizer ratios, ranging from 32.20 to 48.15 kcal mol-1.
Conclusions:
- Temperature and oxygen availability are critical factors controlling nitromethane oxidation.
- The identified intermediates and products provide insights into the reaction mechanism.
- The calculated activation energies offer valuable kinetic data for combustion modeling.
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