Atomistic simulation on pyrolysis mechanism of CL-20/TNT cocrystal explosive

Hai Liu, Zhen Yang, Yuan Hang He*

*此作品的通讯作者

科研成果: 期刊稿件文章同行评审

4 引用 (Scopus)

摘要

The relationship of reaction kinetic process with temperatures and densities for pyrolysis of CL-20/TNT co-crystal was studied using reactive force field(ReaxFF) molecular dynamics simulation. The evolution distribution of potential energy and total species, decay kinetics and kinetic parameters for thermal decomposition reaction of CL-20 and TNT were analyzed. Product identification analyses show that the breaking of-NO2 bond from CL-20 molecules is the initial reaction pathway for thermal decomposition of the cocrystal. With increasing the cocrystal density, the reaction energy barrier of CL-20 and TNT molecule decomposition increases correspondingly. The decomposition process of TNT has an inhibition action on the decomposition of CL-20. Final products for thermal decomposition of the cocrystal are N2, H2O and CO2. The production rate decreases in the order of N2>H2O>CO2.

源语言英语
页(从-至)14-20
页数7
期刊Huozhayao Xuebao/Chinese Journal of Explosives and Propellants
40
1
DOI
出版状态已出版 - 1 2月 2017

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Liu, H., Yang, Z., & He, Y. H. (2017). Atomistic simulation on pyrolysis mechanism of CL-20/TNT cocrystal explosive. Huozhayao Xuebao/Chinese Journal of Explosives and Propellants, 40(1), 14-20. https://doi.org/10.14077/j.issn.1007-7812.2017.01.003