Reactive molecular dynamics simulation of thermal decomposition for nano-FOX-7

Chongchong She, Shaohua Jin, Shusen Chen, Lijie Li, Qinghai Shu, Yu Chen, Junfeng Wang, Nana Wu, Minglei Chen, Kun Chen*

*此作品的通讯作者

科研成果: 期刊稿件文章同行评审

9 引用 (Scopus)

摘要

1,1-Diamino-2,2-dinitroethylene (FOX-7) is well-known as one high-energy insensitive material. The size effect of the nano-crystal on the pyrolysis are extremely important for ignition and reaction pathways under extreme conditions. The thermal decomposition of nano-FOX-7 was investigated utilizing molecular dynamics method with reactive force field. The pyrolysis simulation showed that the potential barrier of nano-FOX-7 at 3000 K are higher than that at 2000 K. The temperature distribution of nano-FOX-7 in the temperature-rise periods shows that the decomposition occurs first at the central part of the crystal. Based on the analysis of chemical species, three types of initial reaction pathways were identified, among which the fission of the C–NH2 bond may be a new reaction pathway. A decomposition network from initial reactant to the main products was proposed to provide insights into the decomposition mechanism on atomic level. The mass distribution of products showed that the clusters among the decomposition products can inhibit the violent reaction to a certain extent. In addition, the analysis of the nano-crystal effect on the FOX-7 decay shows that the numbers of N2 and CO2 are related to the nanoparticle size. Graphical abstract: [Figure not available: see fulltext.]

源语言英语
文章编号881
期刊Applied Physics A: Materials Science and Processing
127
11
DOI
出版状态已出版 - 11月 2021

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She, C., Jin, S., Chen, S., Li, L., Shu, Q., Chen, Y., Wang, J., Wu, N., Chen, M., & Chen, K. (2021). Reactive molecular dynamics simulation of thermal decomposition for nano-FOX-7. Applied Physics A: Materials Science and Processing, 127(11), 文章 881. https://doi.org/10.1007/s00339-021-05018-2