Journal of Materials Science

, Volume 54, Issue 9, pp 7016–7027 | Cite as

Reactive molecular dynamics simulation of thermal decomposition for nano-AlH3/TNT and nano-AlH3/CL-20 composites

  • Zheng Mei
  • Cui-Fang Li
  • Feng-Qi Zhao
  • Si-Yu Xu
  • Xue-Hai JuEmail author
Computation and theory


Using reactive molecular dynamics method with the reactive force field framework, the thermal decomposition of nano-AlH3/TNT and nano-AlH3/CL-20 composites was investigated to develop new high explosives. The binding energies and relaxed densities of the composites show that the compatibility of TNT/AlH3 is better than CL-20/AlH3, which is confirmed by the DFT calculations. The pyrolysis simulations showed that the potential barrier of TNT/AlH3 (1.14 kJ g−1) and CL-20/AlH3 (0.72 kJ g−1) are smaller than pure TNT (1.99 kJ g−1) and pure CL-20 (1.01 kJ g−1), respectively. This indicates the catalytic effect of AlH3 nanoparticle on the decomposition of TNT and CL-20. The catalytic effect was confirmed by the DFT calculations of the R–NO2 rupture of TNT and CL-20 molecules on AlH3 surfaces. The slower heating rate (rh) of 16 K ps−1 led to similar evolution results as rh = 32 K ps−1, which implies that the dependence of the simulation results on the heating rate is small. Moreover, TNT/AlH3 and CL-20/AlH3 release 1.07 and 1.97 kJ g−1 more energies and generate 33.8% and 14.0% more total gas products than pure TNT and CL-20, respectively. Therefore, AlH3 nanoparticles can improve the detonation performance and specific impulse for TNT and CL-20. These are in accord with the effect of AlH3 on nitromethane and ammonium perchlorate/hydroxyl-terminated polybutadiene propellants in the experiments. As a result, the nano-AlH3/TNT and nano-AlH3/CL-20 composites can be promising candidates of new high explosives.



The authors thank the funding from the Key Laboratory of Science and Technology on Combustion and Explosion, Xi’an Modern Chemistry Research Institute, and from the Priority Academic Program Development of Jiangsu Higher Education Institutions (PAPD) for supporting this work. Z. Mei thanks the Postgraduate Research & Practice Innovation Program of Jiangsu Province (No. KYCX18_0444) for supporting this work.

Compliance with ethical standards

Conflict of interest

The authors declare that they have no conflict to declare.


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Authors and Affiliations

  1. 1.Key Laboratory of Soft Chemistry and Functional Materials of MOE, School of Chemical EngineeringNanjing University of Science and TechnologyNanjingPeople’s Republic of China
  2. 2.Laboratory of Science and Technology on Combustion and ExplosionXi’an Modern Chemistry Research InstituteXi’anPeople’s Republic of China

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