Molecular dynamic simulation for thermal decomposition of RDX with nano-AlH3 particles

Physical Chemistry Chemical Physics : PCCP
Cui-Fang LiXue-Hai Ju

Abstract

Molecular dynamic simulation of a high explosive, RDX, mixed with AlH3 nanoparticles was performed by a newly parameterized ReaxFF force field. Testing of the ReaxFF shows that the mean absolute errors of the densities and bond lengths between calculated and experimental values are less than 7% and 3%, respectively. Using the ReaxFF, effects of AlH3 nanoparticles with different radii on the thermal decomposition of RDX were revealed. A new mechanism of the generation and the consumption of H2 was discovered in the explosion. The H2 is released by AlH3 firstly and then it reacts with NO2 and CO2 from the decomposition of RDX, leading to an increase of H2O, NO and CO. Meanwhile, the size effect of AlH3 upon the reaction was also revealed. As a result, the number of produced H2O and CO2 molecules increases by 10.38% and 56.85%, respectively, when the radius of AlH3 nanoparticles decreases from 1.10 to 0.68 nm. This showed that RDX decomposes more completely with smaller AlH3 nanoparticles, which was further demonstrated by the analysis of reaction residues and diffusion coefficients.

References

Jul 9, 2008·Environmental Science & Technology·Ghinwa NajaJalal Hawari
Jun 18, 2011·Chemical Reviews·Takahito Nakajima, Kimihiko Hirao
Jan 10, 2014·The Journal of Physical Chemistry. a·Mitchell A WoodAlejandro Strachan
Jun 20, 2014·Angewandte Chemie·Bryce C TappanGrant A Risha
Jan 17, 2015·Environmental Science & Technology·Richard W SmithThomas J Groshens
Dec 6, 2017·Physical Chemistry Chemical Physics : PCCP·Gurcan AralAdri C T van Duin

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Software Mentioned

ReaxFF
MS
LAMMPS

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