*4.4. Solvent–Crystal Interactions on the Interface*

As discussed above, the modified attachment energy indicated the interactions between the crystal layer and the solvent layer in the simulation box, which was of great significance to crystal morphology. Apart from the attachment energy from a thermodynamic point of view, further comprehension of the crystal–solvent interaction mechanism helped to optimize crystal morphology and select a suitable solvent in industrial crystallization. Therefore, considerations should be taken into account, not only for contact interface properties, but also for non-bonding interactions between crystals and solvent molecules. All these factors contributed to understanding the solvent effects entirely.
