Crystal structure and morphology of β-HMX in acetone: A molecular dynamics simulation and experimental study

Single crystals of beta-Cyclotetramethylene tetranitramine (HMX) were prepared by the solvent evaporation method. The structure was then determined using infrared spectroscopy and single crystal X-ray diffraction. The modified attachment energy (AE) model was used to predict the morphologies of beta-HMX in vacuum and in acetone. The morphology and sensitivity of HMX before and after recrystallization were characterized. The results of calculation showed that the (011) and (110) surfaces of beta-HMX are of great morphological importance. The predicted beta-HMX morphology agreed qualitatively with the SEM result. The sensitivity results show that recrystallization in acetone can effectively reduce the impact and friction sensitivities of beta-HMX.