Study on a novel high energetic and insensitive munitions formulation: TKX-50 based melt cast high explosive

Dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate (TKX-50) is a promising candidate to replace traditional explosives, 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane (HMX) and 1,3,5-trinitroperhydro-1,3,5-triazine (RDX), used in insensitive munitions, which is currently being explored to achieve shock insensitive melt cast formulations. Safety and energetic properties of melt cast explosive formulations help in implementing applications in the future. In the present study, TKX-50 based melt cast formulations are prepared with 2,4,6-trinitrotoluene (TNT) as a dispersant. Furthermore, the safety assessment and energy performance are studied along with HMX based melt cast formulations for comparison. In order to gain insight into the coating mechanism, the interaction energies calculations were performed at the B3LYP/6-311G∗∗ level. The results revealed that stronger attractive forces exist in TKX-50-TKX-50 than in HMX-HMX pairs and similarly in TKX-50-TNT than in HMX-TNT, which have good agreement with the coating conditions. This comparative study reveals that the safe and energy performance of TKX-50 based formulations is superior to HMX based formulations.