Molecular dynamics simulation on the crystal morphology of β-HMX affected by binary and ternary solvent systems

Abstract

Based on the effect of different solvents on the growth rate of crystal surfaces, the binary and ternary systems exhibited the advantage of controlling the morphology of the crystals by adjusting the solvent ratio. Inspired by this idea, the crystal morphologies of β-HMX in the binary systems (propylene carbonate-water, acetone–water, dimethyl sulfoxide-water) and ternary systems (propylene carbonate-acetone–water, propylene carbonate-dimethyl sulfoxide-water) are predicted based on the modified attachment energy (MAE) model. The morphological simulation results of β-HMX were in good agreement with the microscopic morphologies obtained by SEM. The σ-profile peaks of HMX are distributed in the HB-donor and the nonpolar regions, and indicates HMX can provide hydrogen bonding. The radial distribution function (RDF) analysis shows that solvent molecule adsorption on β-HMX molecules is via solvent-crystal face interactions of van der Waals interaction, hydrogen bonding and electrostatic interaction.