Abstract
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.
Original language | English |
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Pages (from-to) | 14-20 |
Number of pages | 7 |
Journal | Huozhayao Xuebao/Chinese Journal of Explosives and Propellants |
Volume | 40 |
Issue number | 1 |
DOIs | |
Publication status | Published - 1 Feb 2017 |
Keywords
- CL-20/TNT cocrystal
- Molecular dynamics
- Pyrolysis
- Reactive force field
- Reactive kinetics
- ReaxFF