期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 121, 期 29, 页码 16029-16034出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.7b05253
关键词
-
资金
- Air Force Office of Scientific Research Grant [FA9550-16-1-0042]
Detonation processes probed with atomistic details have remained elusive due to highly complex reactions in heterogeneous shock structures. Here, we provide atomistic details of the initial reaction pathways during shock-induced decomposition of 2,4,6-triamino-1,3,5-trinitrobenzene (TATB) crystal using large reactive molecular dynamics simulations based on reactive force fields. Simulation results reveal the existence of three competing intermolecular pathways for the formation of N-2. We also observe the formation of large nitrogen- and oxygen-rich carbon aggregates, which delays the release of final reaction products.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据