Three-dimensional density profiles of water in contact with a solute of arbitrary shape: a RISM approach

We obtain three-dimensional density profiles of interaction sites of a molecular liquid in an external field by generalizing the solute–solvent equation of the reference interaction site model (RISM) at infinite dilution. The equation complemented with the analogue of the hypernetted chain (HNC) closure is solved on a three-dimensional grid by employing the dynamic relaxation technique. The distribution of water, represented by the simple point charge (SPC) model, around the central water molecule is obtained and discussed. The water density profiles near a (111) FCC crystalline surface are studied. The preferential location and orientation of adsorbed water molecules are discussed.