Structural dependence of ionic motion at interfaces between NaCl crystal surfaces and supersaturated solutions in crystallization process

Abstract

The effects of surface structure and solution concentration on crystal morphology have been investigated through molecular dynamics (MD) simulation in the NaCl crystallization process. Four types of crystal surface structures were prepared for simulation. The probability of ion existence suggests that the solute ions were hardly taken into flat surfaces, while they were easily taken into roughs with some kinks and steps. This is because solute ions are more stable at a kink than at a terrace. The present simulated results suggest that the mechanism of crystal growth is dependent on the solution concentration. It was demonstrated that some ions are slotted on the crystal surface at low supersaturation after moving to the crystal surface. Under high supersaturation, the clusters are formed and adsorbed on the crystal surface. When comparing the crystal growth rates of Na + and Cl −, the attractive force of Na + from the crystal surface was found to be larger than that of Cl −. Moreover, the repulsive force of Na + from the crystal surface was smaller than that of Cl − in approaching the crystal surface. The adsorption of Na+ was also found to occur before that of Cl −.