Molecular dynamics simulation of sensitivity of HMX, FOX-7, and TATB crystals

This study used molecular dynamics (MD) to simulate three materials (HMX, FOX-7, and TATB) under the NVT ensemble. Six temperatures (100 K, 200 K, 300 K, 400 K, 500 K, and 600 K) were simulated. In addition, the trigger bond lengths, energy bands, and density of states of three materials were obtained at different temperatures and compared with the calculated results at 0 K.

The results indicate that the trigger bond lengths of the three materials are very close to the experimental values. Overall, the maximum and average bond lengths of the trigger bonds increase with increasing temperature. The band gap value decreases with increasing temperature. The changes in trigger bond length and band gap value are consistent with the experimental fact that sensitivity increases with increasing temperature. And E_g > 1 eV is consistently found within the temperature range of 0–600 K, indicating that all three materials are non-metallic compounds.