期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 121, 期 12, 页码 6415-6423出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.6b11757
关键词
-
资金
- Agency for Defense Development (ADD)
- [NRF-2016R1D1A1A09918268]
Explosion dynamics of confined nitromethane (NM) fluid has been investigated by using nonequilibrium reactive molecular dynamics. For the confinement, NM was encapsulated into a nanocontainer, which is the capped (20, 20) armchair carbon nanotube (CNT). After thermal energy was injected into confined NM at various densities, the nanobomb consisting of NM and CNT was fully decomposed including bursting phenomena. We found that the time for explosion was reduced as density and initial temperature increased. While NM was being decomposed into intermediates, defects of Stone Wales type (5-7 carbon atoms ring) or high-order rings were randomly formed at the cap and side wall of CNT. Subsequently, the intermediates functionalized carbon atoms at the defects, from which nanoholes were evolved. The CNT burst when the size of nanohole became about 8 A. Further, we demonstrated that defective CNT with vacancy exploded faster because carbon atoms at defect sites played a seed role to make nanoholes. This theoretical study, which is related to nanoscale explosion, provides a new insight into confined NM system to apply for a small-size target.
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