MD simulation of the crystal morphology of β-HMX affected by NTO, FOX-7 and RDX

The crystal growth morphology of β-HMX was simulated using a molecular dynamics (MD) method and Material Studio software. A double-layer structure model was used to simulate the effect of insensitive energetic compounds NTO, FOX-7 and RDX on β-HMX crystal morphology, as well as their coating role on β-HMX crystal. The results show that three types of molecules can be attached to the grown crystal face of β-HMX, of which FOX-7 can be evenly attached to the β-HMX crystal face, expecting to achieve high energy-insensitive coating, but having a little influence on β-HMX crystal morphology. NTO and RDX molecules have different bonding energy on each β-HMX crystal face, so they can control the HMX crystal morphology to some extent, of which, RDX can make β-HMX tend to spherical crystal morphology.