The study of external growth environments on the crystal morphology of ε-HNIW by molecular dynamics simulation

Attachment energy model was adopted to research the influence of external growth environments on ε-HNIW crystal morphology. The morphology of ε-HNIW crystal in acetone–cyclohexane binary systems was simulated with cyclohexane mass fraction of 0.05, 0.10, 0.15 and 0.20, respectively. The influences of 0.80 acetone on ε-HNIW morphology were studied in the acetone–toluene, acetone–benzene and acetone–dichloromethane binary system. Besides, the effects of the temperature and supersaturation on ε-HNIW crystal morphology were also examined in the acetone–cyclohexane system. The simulation results reveal that ε-HNIW crystal morphology almost maintains consistent with the increase in cyclohexane ratio. Contrarily, the variations of the anti-solvent, the temperature and the supersaturation affect ε-HNIW crystal morphology dramatically. Furthermore, the influence of model dimension on the attachment energy was discussed, and a reasonable model size was obtained. The radial distribution function analysis was performed to explore the adsorption and diffusion behaviours of the solvent molecules on the ε-HNIW surfaces. Overall, the simulation results can provide some guidance for the crystallization process of ε-HNIW.