State Key Laboratory of Environment-friendly Energy Materials, Southwest University of Science and Technology, Mianyang, 621010, Sichuan, PR China.
State Key Laboratory of Environment-friendly Energy Materials, Southwest University of Science and Technology, Mianyang, 621010, Sichuan, PR China.
J Mol Graph Model. 2018 Oct;85:316-322. doi: 10.1016/j.jmgm.2018.08.009. Epub 2018 Aug 23.
We have performed quantum-based molecular dynamics (MD) simulations in conjunction with multiscale shock technique (MSST) to investigate the initial chemical processes and the anisotropy of shock sensitivity of the RDX under shock loading applied along the different directions. The results show that there is a difference between x (or y)-direction and z-direction in the response to a shock wave velocity of 12 km/s. It was shown that detonation temperature and pressure in the z-direction lags behind that of x-direction (or y-direction). Moreover, from the time evolution of the population of various key fragments, we also observe that along with z-direction significantly later than that of x (or y)-direction, which the reaction rate is also slower. Thus, we draw a conclusion that sensitive for shock propagation along x or y-direction, but less sensitive for shock propagation along z-direction.
我们结合多尺度冲击技术（MSST）进行了基于量子的分子动力学（MD）模拟，以研究 RDX 在沿不同方向施加的冲击载荷下的初始化学过程和冲击敏感性各向异性。结果表明，在响应 12km/s 的冲击波速度时，x（或 y）方向和 z 方向之间存在差异。结果表明，在 z 方向的爆轰温度和压力落后于 x 方向（或 y 方向）。此外，从各种关键碎片的种群的时间演化，我们还观察到，随着 z 方向比 x（或 y）方向明显延迟，反应速率也较慢。因此，我们得出结论，对于沿 x 或 y 方向的冲击传播是敏感的，但对于沿 z 方向的冲击传播不那么敏感。
