Formation and Morphology Simulation of CL-20/4,5-MDNI Cocrystal Explosives with Different Proportions in Ethanol/Acetonitrile Binary Solvents

Abstract

In order to predict the eutectic morphology and structural stability of explosives, the growth morphology of CL-20/4,5-MDNI cocrystal was simulated by molecular dynamics method. The main growth control surfaces of CL-20/4,5-MDNI cocrystal were (0 0 2) and (1 0 2) by analyzing the interaction. By cohesive energy density analysis, it was found that the sensitivity of CL-20/4,5-MDNI cocrystal growth system was the lowest when the molar ratio (ethanol: acetonitrile) was 1:1, and grew as a long strip. According to the analysis of radial distribution function and diffusion coefficient, it is shown that the interaction strength between solvent and specific crystal surface with a molar ratio of 1:1 leads to the change of crystal morphology. It provides a theoretical basis for the accurate prediction and controllable preparation of eutectic morphology in the laboratory.