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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
Citation: 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

MOLECULAR DYNAMICS SIMULATIONS OF HIGH VELOCITY SHOCK COMPRESSED TNT

  • Received Date: August 12, 2014
  • Revised Date: September 23, 2014
  • 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.
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    Nomura K, Kalia RK, Nakano A, et al. Dynamic transition in the structure of an energetic crystal during chemical reactions at shock front prior to detonation. Phys Rev Lett , 2007, 99: 148303
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