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Research and Development of High-performance Explosives
Published on: February 20, 2016
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Size-dependent shock response mechanisms in nanogranular RDX: a reactive molecular dynamics study
Xiaona Huang1,2, Chunliang Ji1,3,4, Xiaoxia Ma3
1Institute of Chemical Materials, China Academy of Engineering Physics (CAEP), NO. 64, Mianshan Road, Youxian, Mianyang, Sichuan 621900, China. wenys@caep.cn.
Physical Chemistry Chemical Physics : PCCP
|August 27, 2024
Summary
Particle size significantly impacts explosive shock response. Larger nanogranular hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) decomposes more at lower velocities, while smaller RDX decomposes faster at higher velocities.
Area of Science:
- Materials Science
- Chemical Physics
- Computational Chemistry
Background:
- Understanding shock initiation in explosives is crucial for safety and performance.
- Nanogranular explosives exhibit unique behaviors influenced by particle size.
- Existing experimental data on shocked granular explosives show discrepancies.
Purpose of the Study:
- To investigate the size-dependent shock initiation mechanisms of nanogranular hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX).
- To elucidate the influence of particle size on RDX decomposition dynamics under shock loading.
- To provide insights into discrepancies in experimental studies of shocked granular explosives.
Main Methods:
- Nonequilibrium reactive molecular dynamics simulations.
- Utilized the ReaxFF-lg force field for simulations.
- Analyzed RDX decomposition dynamics under varying shock velocities and particle sizes.
Main Results:
- Larger RDX particles showed increased decomposition at lower shock velocities due to void collapse phenomena.
- Smaller RDX particles exhibited higher temperatures and faster decomposition rates at high shock velocities, linked to increased surface area.
- Detailed chemical pathways for reaction initiation and growth under shock were identified.
Conclusions:
- Particle size is a critical factor controlling shock initiation in nanogranular RDX.
- Simulation results help reconcile experimental observations in shocked granular explosives.
- Findings offer guidance for designing explosives with tunable sensitivity.
