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

Attachment energy model was adopted to research the influence of external growth environments on epsilon-HNIW crystal morphology. The morphology of epsilon-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 epsilon-HNIW morphology were studied in the acetone-toluene, acetone-benzene and acetone-dichloromethane binary system. Besides, the effects of the temperature and supersaturation on epsilon-HNIW crystal morphology were also examined in the acetone-cyclohexane system. The simulation results reveal that epsilon-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 epsilon-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 epsilon-HNIW surfaces. Overall, the simulation results can provide some guidance for the crystallization process of epsilon-HNIW.