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

Single crystals of β-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 β-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 β-HMX are of great morphological importance. The predicted β-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 β-HMX.