期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 116, 期 14, 页码 3514-3520出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp211914e
关键词
-
资金
- National Natural Science Foundation of China (NSFC) [11074176]
- NSAF [10976019, 11176020]
- Research Fund for the Doctoral Program of Higher Education of China [20100181110080]
Which is the first step in the decomposition process of nitromethane is a controversial issue, proton dissociation or C-N bond scission. We applied reactive force field (ReaxFF) molecular dynamics to probe the initial decomposition mechanisms of nitromethane. By comparing the impact on (010) surfaces and without impact (only heating) for nitromethane simulations, we found that proton dissociation is the first step of the pyrolysis of nitromethane, and the C-N bond decomposes in the same time scale as in impact simulations, but in the nonimpact simulation, C-N bond dissociation takes place at a later time. At the end of these simulations, a large number of clusters are formed. By analyzing the trajectories, we discussed the role of the hydrogen bond in the initial process of nitromethane decompositions, the intermediates observed in the early time of the simulations, and the formation of clusters that consisted of C-N-C-N chain/ring structures.
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