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Molecular dynamics (MD) simulation has been used to investigate the new explosive 5,5ʹ-dinitramino-3,3ʹ-bi[1,2,4-triazolate] carbohydrazide salt (CBNT) and its polymer-bonded explosives (PBXs) with...

Dihydroxylammonium 5,5ʹ-bistetrazole-1,1ʹ-diolate (TKX-50) is an energetic ionic salt with excellent properties of low mechanical sensitivity, environment-friendliness, and low toxicity. It meets t...

The crystal morphology of Hexanitrohexaazaisowurtzitane (HNIW) in vacuum and ethyl acetate was investigated by attachment energy (AE) model through molecular dynamics (MD). The simulated solvent-af...

The pressure characteristics and safety performance of dihydroxylammonium 5,5ʹ-bistetrazole-1,1ʹ-diolate (TKX-50) decomposition were studied in confined space by using the accelerating rate calorimeter (ARC). The effects of the heating rate and the sample amount on the safety performance were investigated. The experiment results revealed that high heating rate was harmful to the safety performance of TKX-50. The decomposition mechanism did not change when using different amounts of sample in the range between 47.5 and 72.5 mg. After ignition, TKX-50 exhibited better safe performance than RDX and HMX.

Dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate (TKX-50) is a newly synthesized explosive with excellent comprehensive properties: high energy storage, low impact sensitivity, and low toxicity. To understand and improve the crystal morphology of TKX-50, we reported the polymer consistent force field to simulate the crystal morphology of TKX-50 by growth morphology (GM) method. We then used this force field in molecular dynamics (MD) simulations to predict the influences of additives on crystal facets of TKX-50. The calculated results indicate that ethanol, ethylene glycol, and acetic acid are more favorable to the spheroidization of TKX-50, which provides a theoretical support for the additive selection of crystalline system. Furthermore, we added the selected additives in the recrystallization system of TKX-50. The recrystallized samples possessed a small aspect ratio and were close to spherical in shape, which indicates that the experimental results are consistent with the simulated results.

A method for purity analysis of dihydroxylammonium 5,5ʹ-bistetrazole-1,1ʹ-diolate (TKX-50) using high-performance liquid chromatography (HPLC) was established by optimizing the chromatographic conditions: the detection wavelength was set at 200 nm, and the sample was separated by reverse-phase column (SinoChrom ODS-BP, 4.6 mm × 200 mm, 5 μm) using binary mobile phase acetonitrile and water (volume ratio of 50/50) with a flow rate of 1.0 mL/min at column temperature of 25°C. Normalization method, external standard method, and internal standard method were used to analyze the purity of TKX-50. The results indicate that the precision and accuracy of each method can satisfy the requirements of product analysis; however, the external standard method possesses higher accuracy and precision by comparison and is suggested to analyze the purity of TKX-50.

2,4,6,8,10,12-Hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (HNIW) was bonded by fluorine rubber and then desensitized by paraffin wax (PW), stearic acid (SA), and a PW/SA composite system using an aqueous suspension method. The coating and desensitization effects of the composite systems on HNIW and the influence of the addition of SA on the mechanical properties of the coated HNIW samples were studied. In addition, the PW/SA composite solution was simulated using a molecular dynamics method, and the relationship between the desensitization effect on HNIW and the properties of the composite solution was investigated. The results showed that the PW/SA composite system, of which the desensitization effect on HNIW was between those of the two desensitizers, could effectively coat HNIW and that the composite solution had the most stable and well-distributed state when using benzene as solvent with the mass ratio of PW/SA equal to 7/3 or 3/7, thus resulting in the best desensitization effect on HNIW. Moreover,...

Additives are one of the most important factors that greatly affect the crystal characteristics of the high energy compound hexahydro-1,3,5-trinitro-1,3,5-s-triazine (RDX, C3H6N6O6) and they have an influence on impact sensitivity. In this article, a growth morphology method was applied to obtain the crystal habit of RDX in a vacuum as well as the morphologically important faces, and molecular dynamics simulations were applied to calculate the interaction energy between these crystal faces and additive molecules for prediction of the additive-effect crystal habits of RDX. On this basis, crystal characteristics including crystal morphology, aspect ratio, and total surface charge were investigated. Then the particle size and surface electrostatic voltage of the samples from recrystallization were analyzed experimentally. The impact sensitivity test indicated that acrylamide, which could enhance the regularity and degree of sphericity of RDX crystals and effectively reduce the surface static electricity of R...