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Research and Development of High-performance Explosives
Published on: February 20, 2016
Molecular dynamics simulations of weak detonations
Morag Am-Shallem1, Yehuda Zeiri, Sergey V Zybin
1Fritz Haber Research Center, Hebrew University, Jerusalem 91904, Israel.
Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics
|February 7, 2012
Summary
Molecular dynamics simulations reveal weak detonation in a reactive crystal. Shock velocity stabilizes independently of initiation, behaving like a solitary wave.
Area of Science:
- Computational materials science
- Chemical physics
- Condensed matter physics
Background:
- Detonation phenomena in molecular crystals are complex and not fully understood.
- Previous models often simplify crystal structures and reactive processes.
Purpose of the Study:
- To model and characterize the detonation of a three-dimensional reactive nonisotropic molecular crystal.
- To investigate the factors influencing detonation velocity and behavior.
Main Methods:
- Molecular dynamics (MD) simulations were employed to model the detonation process.
- An impulse was used to initiate the detonation in the simulated crystal.
Main Results:
- A stable, fast reactive shock wave formed, with terminal shock velocity independent of initiation conditions.
- Supersonic shock propagation was observed, decoupled from the dynamics of the decomposed material.
- Shock velocity dependence on nonlinear compressibility exhibited solitary wave-like behavior, categorizing the event as a weak detonation.
- Detonation velocity increased with reaction exothermicity, reaching a saturation point.
Conclusions:
- The simulated crystal exhibits characteristics of a weak detonation.
- Microscopic potential parameters, particularly reaction exothermicity, influence detonation velocity.
- The model provides insights into the fundamental physics of detonation in complex molecular materials.
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