MOLECULAR DYNAMICS SIMULATIONS OF HIGH VELOCITY SHOCK COMPRESSED TNT

Liu Hai; Li Qikaiy; He Yuanhang

doi:10.6052/0459-1879-14-141

Volume 47 Issue 1

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Chinese Journal of Theoretical and Applied Mechanics > 2015 > 47(1): 174-179. > DOI: 10.6052/0459-1879-14-141 CSTR: 32045.14.0459-1879-14-141

Liu Hai, Li Qikaiy, He Yuanhang. MOLECULAR DYNAMICS SIMULATIONS OF HIGH VELOCITY SHOCK COMPRESSED TNT[J]. Chinese Journal of Theoretical and Applied Mechanics, 2015, 47(1): 174-179. DOI: 10.6052/0459-1879-14-141

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MOLECULAR DYNAMICS SIMULATIONS OF HIGH VELOCITY SHOCK COMPRESSED TNT

1.
State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing 100081, China
2. School of Materials Science and Engineering, Tsinghua University, Beijing 100086, China

Received Date: August 12, 2014
Revised Date: September 23, 2014

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Abstract

Abstract

We simulate the shock compression behavior of TNT with ReaxFF-MD. When shock compression is complete, all of the TNT molecules are decomposed, and when volume compression is up to the 40% of original volume, pressure of the system reaches a peak. Close behind is rarefaction wave reverse stretching the compressed energetic materials and leading to a large number of atoms or molecules group splash to the downstream, pressure begin to unload at the same time. Density and particle wave velocity profile show a greater density in the compressed region, and the particles in a stationary state, but sharp velocity gradient in the region of compression wave. In the earlier chemical characteristics, TNT molecules shed the H, O atoms under the effect of shock compression, and then the residues aggregate to the larger clusters, and this phase associated with translational-vibrational relaxation processes. The rotational mode is subsequently transferred into vibrational modes with a time scale of 0.5 ps. Fragment analysis shows that a large number of C—H, O＝N bonds rupture to form the OH, H₂, H₂O, N₂ groups and parts of H, O atoms are free in the system. The molar mass of the carbon-containing clusters under the joint actions of compressional wave ahead and rear compression is accumulating gradually from the analysis. Atomic ratio in the carbon-containing clusters tends to balance (O/C=0.680, H/C=0.410, N/C=0.284), but less than the ratio in the initial structure.
- shock compression,
- TNT,
- reactive force field,
- molecular dynamics

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References

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MOLECULAR DYNAMICS SIMULATIONS OF HIGH VELOCITY SHOCK COMPRESSED TNT