CPMD Investigations of the Improved Energetic Performance for Lithium Amidoborane doped RDX

Kun Wang*, Pan Pan Wu, Tian Tian Zhang, Dian Kai Liu, Chao Hua Dai, Jian Guo Zhang, Xue Bin Yu

*此作品的通讯作者

科研成果: 期刊稿件文章同行评审

2 引用 (Scopus)

摘要

We always pursue improved energetic performances such as high formation enthalpies, moderate sensitivities and stabilities for all energetic compounds. 1,3,5-trinitroperhydro-1,3,5-triazine (RDX) is a very classic high-energy explosive which has been applied in both military and civilian fields broadly, whose combustion properties can be enhanced by introducing hydrogen-storage compounds such as Lithium amidoborane (LAB). Here we apply CPMD method to study how LAB affects a traditional nitramine explosive (RDX) in a simulated detonation. The theoretical results show there are abundant exothermic reactions caused by the introduction of LAB, which suggests hydrogen-storage material is a prospective assistant ingredient for composite explosives.

源语言英语
页(从-至)997-1006
页数10
期刊ChemistrySelect
4
3
DOI
出版状态已出版 - 23 1月 2019

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