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Thermal decomposition of RDX from reactive molecular dynamics
Alejandro Strachan1, Edward M Kober, Adri C T van Duin
1Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545, USA. strachan@lanl.gov
The Journal of Chemical Physics
|March 3, 2005
Summary
Molecular dynamics simulations reveal that the decomposition of RDX (1,3,5-trinitro-1,3,5-triazinane) is density-dependent. Lower densities favor CO formation, while higher densities lead to CO2 and carbon aggregates.
Area of Science:
- Computational Chemistry
- Materials Science
- Chemical Kinetics
Background:
- Understanding the thermal decomposition of energetic materials like RDX is crucial for safety and performance.
- Reactive force fields offer a computationally tractable approach to simulate complex chemical reactions in condensed phases.
Purpose of the Study:
- To investigate the thermal decomposition pathways of RDX using molecular dynamics simulations.
- To determine the influence of temperature and density on the decomposition kinetics and product distribution.
Main Methods:
- Utilized the ReaxFF reactive force field for molecular dynamics simulations.
- Simulated RDX at various temperatures and densities to capture thermal decomposition.
- Analyzed potential energy evolution and product formation over time.
Main Results:
- Decomposition followed single exponential kinetics, yielding characteristic timescales with Arrhenius temperature dependence.
- Decomposition time increased with decreasing density, showing agreement with experimental data for HMX.
- Density significantly impacted carbon product distribution: low density favored CO, high density favored CO2 and carbon aggregates.
Conclusions:
- The ReaxFF reactive force field accurately models RDX thermal decomposition.
- Density is a critical factor controlling the primary carbon-containing products of RDX decomposition.
- N2 and H2O formation are less sensitive to density and occur early in the decomposition process.