Ge Ni-Na, Bai Sha, Chang Jing, Ji Guang-Fu
State Key Laboratory Cultivation Base for Nonmetal Composites and Functional Materials, Southwest University of Science and Technology Mianyang 621010 Sichuan P. R. China
Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics Mianyang 621900 P. R. China.
RSC Adv. 2018 May 11;8(31):17312-17320. doi: 10.1039/c8ra00409a. eCollection 2018 May 9.
We have performed molecular dynamics simulations in conjunction with the multiscale shock technique (MSST) to study the initial chemical processes of condensed-phase RDX under various shock velocities (8 km s, 10 km s and 11 km s). A self-consistent charge density functional tight-binding (SCC-DFTB) method was used. We find that the N-NO bond dissociation is the primary pathway for RDX with the NO groups facing (group 1) the shock, whereas the C-N bond scission is the dominant primary channel for RDX with the NO groups facing away from (group 2) the shock. In addition, our results present that the NO groups facing away from the shock are rather inert to shock loading. Moreover, the reaction pathways of a single RDX molecule under the 11 km s shock velocity have been mapped out in detail, NO, NO, NO, CO and N were the main products.
我们结合多尺度冲击技术（MSST）进行了分子动力学模拟，以研究不同冲击速度（8千米/秒、10千米/秒和11千米/秒）下凝聚相RDX的初始化学过程。采用了自洽电荷密度泛函紧束缚（SCC-DFTB）方法。我们发现，对于NO基团朝向（第1组）冲击的RDX，N-NO键解离是主要途径，而对于NO基团背离（第2组）冲击的RDX，C-N键断裂是主要的初始通道。此外，我们的结果表明，背离冲击的NO基团对冲击加载相当惰性。而且，详细绘制了单个RDX分子在11千米/秒冲击速度下的反应路径，NO、NO、NO、CO和N是主要产物。
