Nucleation of Condensed Phase in Water Vapor on the Nanostructured Surface of a β-AgI Crystal. 1. Spatial Organization

详细

The Monte Carlo method has been employed to carry out computer simulation of condensed water phase nuclei on a basal face of a silver iodide crystal at temperatures of 260 and 400 K. Comparison between the calculated spatial correlation functions of molecules located on nanostructured and smooth substrates has indicated a destructive action of the electric field of the nanostructure on molecular clusters. At the initial stage of absorption, vapor molecules are retained on the nanostructured surface without the formation of interparticle bonds; therewith, initially absorbed molecules are bonded to the structured substrate substantially more strongly than to the smooth surface, on which intermolecular interactions play a significant role in their retention. The electric field of the nanostructured surface has a destructive effect on intermolecular hydrogen bonds. The temperature dependence of the number of hydrogen bonds exhibits an inverse pattern, at which an increase in the temperature within some region of conditions is accompanied by the recovery of some bonds rather than their rupture. A simplified model has been proposed to explain this effect.