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 |
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页(从-至) | 14-20 |
页数 | 7 |
期刊 | Huozhayao Xuebao/Chinese Journal of Explosives and Propellants |
卷 | 40 |
期 | 1 |
DOI | |
出版状态 | 已出版 - 1 2月 2017 |