Theoretical investigations on structures, stability, energetic performance, sensitivity, and mechanical properties of CL-20/TNT/HMX cocrystal explosives by molecular dynamics simulation.

In this article, the CL-20, TNT, HMX, CL-20/TNT, CL-20/HMX and different CL-20/TNT/HMX cocrystal models were established. Molecular dynamics method was selected to optimize the structures, predict the stability, sensitivity, energetic performance, and mechanical properties of cocrystal models. The binding energy, trigger bond length, trigger bond energy, cohesive energy density, detonation parameters, and mechanical properties of each crystal model were obtained. The influences of co-crystallization and molar ratios on performances of cocrystal explosives were investigated and evaluated. The results show that the CL-20/TNT/HMX cocrystal explosive with a molar ratio of 3:1:2 or 3:1:3 had larger binding energy and better stability, i.e., CL-20/TNT/HMX cocrystal explosive was more likely to be formed with these molar ratios. The cocrystal explosive had shorter maximal trigger bond length, but larger trigger bond energy and cohesive energy density than CL-20, namely, the cocrystal explosive had lower mechanical sensitivity and better safety than CL-20 and the safety of cocrystal model was effectively improved. The cocrystal model with a molar ratio of 3:1:2 had the best safety. The energetic performance of the cocrystal explosive with a molar ratio of 3:1:1, 3:1:2, or 3:1:3 was the best. These CL-20/TNT/HMX cocrystal models exhibited better and more desirable mechanical properties. In a word, the cocrystal model with molar ratio of 3:1:2 exhibited the most superior properties and was a novel and potential high-energy-density compound. This paper could provide practical helpful guidance and theoretical support to better understand co-crystallization mechanisms and design novel energetic cocrystal explosives.