Effect of solvent on the crystal morphology of royal demolition explosive

Important crystal faces that dominate the crystal morphology of royal demolition explosive (RDX) in vacuum were analyzed with the attachment energy (AE) method. Molecular dynamics (MD) simulations were used to calculate the interaction energies between these crystal faces and different solvent molecules for an attachment energy correction. Growth habits in the presence of different solvents were generated. The results showed that some crystal faces in solutions became morphologically more important than that in vacuum while others became less important. Thus, crystal shape and surface property changed a lot with the variation of crystal faces. The results from calculation were in agreement with those from the re-crystallization experiment, which indicated that cyclohexanone (CH) was a promising solvent to modify the crystal morphology of RDX for obtaining products with regular shape and high purity, while butyrolactone (BL) played a great role in improving the surface electrostatic property of RDX.