To fully and deeply understand the weak interactions in the gaseous structure of the TKX-50 molecule, two conformations I and II of the TKX-50 molecule confirmed in a crystal cell were optimized at the B3LYP/6-311g(d,p) level in the gas state, and the single point energy of the optimized structure was calculated at the M06-2X/ma-TZVPP level. Analyzing methods for weak interactions such as the interaction region indicator (IRI), topological basin analysis, and the extended transition state-natural orbitals for chemical valence (ETS-NOCV) theory with the help of Multiwfn code were employed to reveal the corresponding intramolecular weak interactions. The results showed that there were 5 kinds of intramolecular weak interaction in both conformations. They are two types of H bond, two types of intra-ring weak interaction, and one type of O–N bond within the molecular fragment containing the bis-tetrazole ring. The combined effect of all these weak interactions holds the bis-tetrazole ring of TKX-50 retaining an almost coplanar configuration. Meanwhile, the strength of these weak interactions is significantly different in conformation I and conformation II. The most obvious difference is that conformation II has a significant H transfer between intramolecular fragments due to the mirror rotation of almost 180° of cations (NH₃OH)⁺ perpendicular to the N–O bond axis thereof as compared to the reference conformation I. This conformational difference not only makes the weak interaction between the two conformations very different but also forms a quasi-covalent bond in conformation II with much larger bonding energy than other H bonds, thus resulting in conformation II having lower electron energy and more stable geometry. In addition, the order of breaking various H bonds in the combustion decomposition process of TKX-50 is deduced by comparing various H bonds.

Bubble volume and bubble geometry are key parameters that affect the movement and acoustic radiation performance of bubble columns. This paper proposes an image processing method to study the movement and acoustic radiation characteristics of the rising bubbles originating from the combustion of a pyrotechnic composition based on high-speed photography. Results showed that during the rise of bubbles, their shape gradually changed from spherical to irregular, and their rising trajectory presented a curvilinear form. After the rising velocities of the bubbles in the z and x directions were compared, the results revealed that the rising velocity of the bubbles was unstable. The velocity of the rising bubbles in the direction of the z axis was much higher than that of the x axis. Meanwhile, the acceleration of bubble volume decreased first and then increased. This process was repeated; however, the amplitude of increase or decrease was inconsistent, which led to the generation of a certain amount of acoustic radiation effect, and it had a similar trend of change with the acceleration of bubble volume.