Bicanonical Monte Carlo simulation of the structural properties of Cl−(H2O)N clusters using entropy data based model

The effect of ousting the ion to the surface of the cluster is observed even after switching off many-body polarization interaction. The non-monotonous behaviour of the entropy of small clusters at stratospheric temperatures as a function of cluster size is a manifestation of 'magic numbers' effect. At low pressures the hydration shell consists of a single layer and only in the vapour close to saturation the formation of different hydration spheres begins. The overall anion hydration shell has pronounced radial and orientational flaky structures. Establishing orientational order in the cluster has cooperative character and is influenced to an essential degree by hydrogen bonds between the molecules. The presence of the ion reduces the length of most probable water molecules rings.