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

Hai Liu, Zhen Yang, Yuan Hang He*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)

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 languageEnglish
Pages (from-to)14-20
Number of pages7
JournalHuozhayao Xuebao/Chinese Journal of Explosives and Propellants
Volume40
Issue number1
DOIs
Publication statusPublished - 1 Feb 2017

Keywords

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

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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