Influence of clusters on the crystal surface of NaCl at initial growth stage investigated by molecular dynamics simulations

Abstract

The effects of clusters on the crystal growth were investigated by a molecular dynamics (MD) simulation. Sodium chloride was selected as a sample and the initial growth process was treated in this paper. As the concentration was higher, the solute ions formed clusters. The concentration of solution also affected the formation of clusters. Clusters were created in the vicinity of the crystal surface and the crystal growth proceeded by adsorbing the crystal surface. The crystal growth proceeded when not only one solute ion but also clusters were taken into the crystal surface. It was confirmed that clusters could be crystal growth units and stayed on the crystal surface stabler than solute ions in the growth process. The interaction between the clusters and the crystal surface was calculated. As the position of the cluster or an ion is farther from the crystal surface, the force of an ion acts stronger on the crystal surface than the cluster.