Formation and morphology simulation of CL-20/4,5-MDNI cocrystal explosives in different proportions of ethanol/acetonitrile binary solvents

Abstract

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