Spheroidal crystal morphology of β-HMX under one-component solvent system using molecular dynamics

The crystal morphology of β-HMX largely affects its stability, dispersion and energy output. The influence of solvent on crystal habit plays a key role. Therefore, it is very important to study the microscopic mechanism of the influence of solvent on the crystal morphology. The interaction energies of five important β-HMX crystal planes and solvent layers of five solvents were calculated. In addition, the attachment energies were modified and the crystal morphologies of β-HMX under different solvents were predicted. The results showed that the important crystal planes of β-HMX are attractive to all five solvents, and five solvents have a great influence on the attachment energy of the crystal plane and restrain the growth rate of the crystal plane. Except for NMP, the relative growth rate of the (020) plane is the fastest under the other four solvents, and disappears in the final morphology of the crystal. By analyzing a series of data about aspect ratios and relative surface/volume ratios and observing the crystal morphology, it is found that the crystal morphology under the action of DMSO solvent is relatively good, the crystal morphologies under the action of DMF, CH and NMP solvents are the second, and the crystal morphology spheroidization under the action of GBL solvent is the worst. (authors)