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

Key Points

• The aim is to simulate and predict the morphological growth and stability of CL-20/4,5-MDNI cocrystals.
• Utilized molecular dynamics simulation to model cocrystal growth.
• Examined the effect of different proportions in ethanol/acetonitrile binary solvents.
• Analyzed the main growth control surfaces influencing morphology.
• Identified distinct growth morphologies for CL-20/4,5-MDNI cocrystals.
• Predicted structural stability contingent upon solvent proportions.
• Simulations indicated potential optimization strategies for explosive formulations.