Insight on Crystal Morphology of ε-CL-20 in Binary Green Solvents: From Molecular Simulations to Experiments

In this work, the effects of 12 novel binary green solvents on the crystal morphology of ε-CL-20 were systematically studied by a combination of molecular dynamics simulations and experiments. The interactions within the ε-CL-20 crystal structure were analyzed utilizing the Hirshfeld surface. The solvent–crystal layer interaction was examined by means of the modified attachment energy (MAE) model, which allowed for predictions of the crystal morphologies of ε-CL-20 in various binary green solvents. The corresponding crystals were prepared through dilution crystallization and compared with the simulation results, demonstrating excellent consistency. Additionally, the effect of solvent diffusion rate on different crystal surfaces was investigated by mean square displacement (MSD), and the composition of the solvent–crystal interaction was analyzed by radial distribution function (RDF), which suggested that the solvent molecules diffuse rapidly and interact strongly with the (1 1 0) crystal surfaces. This research offers novel insights and substantial support for green manufacturing and high-quality development of ε-CL-20.