The effect of solution conditions on the crystal morphology of β-HMX by molecular dynamics simulations

Abstract To research the influence of solution conditions on β -HMX crystal morphology in acetone-ethyl acetate-water ternary system, attachment energy (AE) model was adopted to simulate the morphology of β -HMX with the water mass fraction of 5%, 10%, 15% and 20% respectively. In acetone-ethyl acetate-water ternary system, the ratio of acetone and ethyl acetate was fixed on 4:3. Moreover, the effects of different temperatures and supersaturations on β -HMX morphology in acetone-ethyl acetate-water ternary system (5% water) were also examined. In addition, the influence of model dimension on the attachment energy was studied, and a reasonable model size was obtained. The simulated results reveal that the difference of water ratio, temperature and supersaturation can affect β -HMX morphology. The simulation results will provide some guidance for the crystallization process of β -HMX.