J024032 Behavior of ions near ice wall using molecular dynamics simulations.

Abstract

chloride or calcium chloride to understand the behavior of cations (sodium, potassium, calcium) near the ice wall. The dynamics of three cations are compared by using the mean square displacement and radial distribution. Also, The dynamics of a cation near the ice wall are compared with those of a cation far from the ice wall using mean square displacement and radial distribution function. It is found that strong hydration shells caused by the calcium ions are not affected by the other ions and water molecular around the shells. The second finding is that the mean square displacement of the cations near the ice wall is lower than that of the cations far from ice wall. Also, the ice wall is found not to affect the hydration shells.