In addition, RDX is a probable human carcinogen. The ubiquitous nitramine content of the RDX and CL-20 has been shown to be toxic to vital organisms, such as earthworms, at the base of the food chain. Toxicity is a growing concern of energetic materials based on new understanding of the fate of explosives in the environment. In contrast, high performance explosives such as dinitroazofuroxan (DDF) and octanitrocubane (ONC) with detonation velocities of ∼10 000 m/s require extremely a complex synthetic processes (ten or more steps) making them impractical for industrial production. The synthetic routes for TKX-50 are simple and scalable, which is essential for commercial manufacture. (1) TKX-50 starts to decompose at 221 ☌, which is higher than RDX (210 ☌) and CL-20 (215 ☌).
The friction sensitivity for TKX-50 is 120 N, which is comparable or lower than other popular EMs: RDX (120 N), β-HMX (112 N), and CL-20 (48 N).
TKX-50 possesses substantially lower impact sensitivity (20 J) compared with RDX (7.5 J) and CL-20 (4 J), (1) making it much safer for resisting unintentional detonation due to shocks. TKX-50 has a calculated detonation velocity of 9698 m/s that is 700 m/s higher than RDX and 250 m/s higher than CL-20. (6) TKX-50 outperforms these widely used explosives as follows. These features make it a promising candidate to replace such widely used explosives as hexhydro-1,3,5-trinitro-1,3,5-triazine (RDX), (4) octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX), (5) and 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaza-isowurtzitane (CL-20). However, no obvious slip system was observed for shock.ĭihydroxylammonium 5,5′-bis(tetrazole)-1,1′-diolate (TKX-50) is a newly synthesized explosive (1-3) that is easily prepared and exceedingly powerful, while being insensitive both for thermal and shock impact, with low toxicity. For the shock, the primary slip systems are (100)/ and (001)/. The plastic deformations in shock compression along the direction primary arise from the (001)/ and (010)/ slip systems of. Thus, single crystal TKX-50 shows anisotropic impact sensitivity with as the most sensitive direction and as least sensitive. The predicted Hugoniot elastic limits (HELs) are 6.1 GPa for, 14.2 GPa for and 9.1 GPa for shocks.
Furthermore, we carried out large scale (∼a half million atoms) MD simulations to investigate the mechanical response to shocks in the, and directions. We then used this force field in molecular dynamics (MD) simulations to predict such thermodynamic and mechanical properties as isothermal compressibility, thermal expansion, elastic moduli, and heat capacity. To understand the origin of the anisotropic sensitivity and properties of this new synthesized EM, we report a flexible classical force field for TKX-50 developed to reproduce the molecular properties (geometry, vibrational frequencies and torsion barriers) and the crystal properties (cell parameters and lattice energy). Sensitivity determines the engineering application of energetic materials (EMs) and has been widely studied for various EMs. These features make it a viable candidate to replace such commonly used energetic materials as RDX and CL-20 in the next generation of explosives. Dihydroxylammonium 5,5′-bis(tetrazole)-1,1′-diolate (TKX-50) is a newly synthesized energetic material with high energy storage, low impact sensitivity, and low toxicity.
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