Molecular dynamics simulations of high velocity shock compressed TNT

Hai Liu, Qikai Li, Yuanhang He

Research output: Contribution to journalArticlepeer-review

5 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)174-179
Number of pages6
JournalLixue Xuebao/Chinese Journal of Theoretical and Applied Mechanics
Volume47
Issue number1
DOIs
Publication statusPublished - 18 Jan 2015

Keywords

  • Molecular dynamics
  • Reactive force field
  • Shock compression
  • TNT

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Liu, H., Li, Q., & He, Y. (2015). Molecular dynamics simulations of high velocity shock compressed TNT. Lixue Xuebao/Chinese Journal of Theoretical and Applied Mechanics, 47(1), 174-179. https://doi.org/10.6052/0459-1879-14-141