Effect of neutron irradiation on structure and decomposition of ?-RDX: A ReaxFF molecular dynamics study

Classical molecular dynamics simulations have been performed to study the neutron irradiation effect on structure and thermal decomposition of alpha-RDX. Whole simulation is divided into two independent processes. One is the modeling process of neutron irradiated alpha-RDX. Appropriate PKA with different kinetic energies are selected to impact on the appropriate supercell of alpha-RDX to simulate the process of neutron irradiation. Results show the long-range order of the structure is almost unchanged, but the local structure is destroyed, and the whole explosive has not reacted. The other is the thermal decomposition process. RDF of thermally decomposed alpha-RDX irradiated by neutron with different energies are calculated, and the population of some typical fragments as time evolution for the alpha-RDX with and without neutron irradiation was studied. Results show that neutron irradiation almost has no effect on types of the decomposition products, but affects the number of products and reaction rate.

Automated summary

Classical molecular dynamics simulations were used to study the effects of neutron irradiation on the structure and thermal decomposition of alpha-RDX. The study was divided into two independent processes: modeling the neutron-irradiated alpha-RDX and studying the thermal decomposition. The results showed that neutron irradiation had a minimal effect on the types of decomposition products, but it affected the number of products and the reaction rate.