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

SQ Feng and F Guo and CS Yuan and XR Cheng and YQ Wang and HJ Zhang and J Chen and L Su, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1219, 113965 (2023).

DOI: 10.1016/j.comptc.2022.113965

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.

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