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

被引：0

作者：

Liu H. ^{[1
,2
]}

Yang Z. ^{[2
]}

He Y.-H. ^{[2
]}

机构：

[1] Hypervelocity Aerodynamic Institute, China Aerodynamics Research and Development Center, Mianyang, 621000, Sichuan

[2] State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing

来源：

Huozhayao Xuebao/Chinese Journal of Explosives and Propellants | 2017年 / 40卷 / 01期

关键词：

CL-20/TNT cocrystal; Molecular dynamics; Pyrolysis; Reactive force field; Reactive kinetics; ReaxFF;

D O I：

10.14077/j.issn.1007-7812.2017.01.003

中图分类号：

学科分类号：

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. © 2017, Editorial Board of Journal of Explosives & Propellants. All right reserved.

引用

页码：14 / 20

页数：6

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