Crystal morphology regulation of pronamide through solvent selection: Prediction and implementation

Abstract

Molecular dynamics simulation was performed for the solvent selection to regulate the growth morphology of pronamide crystals using the attachment energy model. Five dominant crystal planes were revealed during morphology prediction of pronamide in vacuum, on basis of which the modified attachment energy model was employed to regulate the crystal morphology with three typical solvents (toluene, acetone and methanol) according to their electrostatic potential. Variable morphology of pronamide from needle-like, plate-like to bulk was predicted in the three solvents under the frame of this thermodynamic model. The pronamide crystals obtained from slow evaporation crystallization process were in good agreement with theoretical prediction, showing that molecular dynamics simulation could aid the solvent selection for the crystal morphology regulation effectively.