CL-20-based host−guest complexes are promising energetic materials, which are prepared by embedding small molecules into the crystal lattice cavity of anhydrous CL-20. The structure, interaction, stability, and detonation performance of a series of host−guest complexes were investigated by the combination method of density functional theory and experiment. Both the crystal structure of α-CL-20/H 2 O and α-CL-20/N 2 O revealed by powder X-ray diffraction and the thermal stability order of α-CL-20/N 2 O, α-CL-20/CO 2 , α-CL-20/H 2 O, and α-CL-20/H 2 O 2 measured using a differential scanning calorimeter show excellent accordance between experimental results and simulative predication. Thus, the reliability of the calculation method can be judged by the result of this comparison. The stability of different host−guest structures was compared under vacuum, and the influence of intermolecular interactions on the structural stability was discussed. In view of the various factors affecting the performance of high-energy explosives, such as detonation performance, thermal stability, and density, we conclude that α-CL-20/O 3 could be regarded as a potential target high-energetic compound. On the basis of the above results, this calculation method can provide a theoretical basis for the preparation of CL-20-based host−guest energetic compounds.

Typically, explosive formulations are processed in large anchor melt-cast kettles heated by hot water or steam under low shear conditions. Hence, it is difficult to use some melt-cast carrier explosives with high melting points (close to or even higher than the steam temperature), such as 2,4-dinitroanisole (DNAN), 1,3,3-trinitroazetidine (TNAZ), and 3,4-bis­(3-nitrofurazan-4-yl)­furoxan (DNTF), for realizing applications with the continued operation of existing melt-cast facilities and without major plant modifications. To address this need, two novel melt-cast-able energetic cocrystals based on DNAN, namely, (1) DNAN/NA (2-nitroaniline) 1:1 and (2) DNAN/DNB (1,3-dinitrobenzene) 1:1, were obtained. The melting point of cocrystals 1 (67.5 °C) and 2 (48.0 °C) was distinctly lower than that of their coformers, namely, DNAN (95.0 °C), NA (71.5 °C), and DNB (89.5 °C). Moreover, they also exhibited better safety and thermostability compared with traditional melt-cast carrier explosives such as DNAN and trinitrotoluene (TNT). Thus, these novel DNAN cocrystals can provide new insights into the future design and modification of novel melt-cast carrier explosives.

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This paper deals with the extension of the synthesis field of microporous zeolite-type materials and the type of organic structure-directing agents (OSDA) that can be used to promote their crystallization....