Reactive molecular dynamics study on the thermal decomposition reaction of a triple-base solid propellant

Area of Science:

• Computational chemistry
• Materials science
• Chemical engineering

Background:

• Assessing novel propellant combustion properties computationally offers an efficient and safer alternative to experimental methods.
• RDX-modified triple-base solid propellants represent a new class of energetic materials requiring detailed combustion analysis.

Purpose of the Study:

• To investigate the thermal decomposition characteristics of a newly designed RDX-modified triple-base solid propellant.
• To analyze the reaction kinetics and decomposition pathways under various temperature conditions.

Main Methods:

• Reactive molecular dynamics (MD) simulations utilizing the ReaxFF-lg force field were employed.
• Analysis of reaction kinetics, decomposition activation energies, and intermediate/product populations.
• Investigation of high-temperature phenomena such as the water-gas reaction.

Main Results:

• The study elucidated the thermal decomposition behavior of the RDX-modified propellant.
• Apparent decomposition activation energies for major ingredients were calculated.
• High-temperature consumption of H2O was observed, indicating a water-gas reaction that mitigates carbon cluster formation.

Conclusions:

• The water-gas reaction at high temperatures suggests a mechanism for reducing carbonaceous residues during combustion.
• Findings provide insights for optimizing propellant formulation by adjusting fuel and oxidizer content.
• Optimized formulations can lead to improved combustion temperatures and oxygen balance for enhanced propellant performance.