DENSITY PROFILES OF A MODEL OF ASSOCIATING HARD-SPHERES IN CONTACT WITH A CRYSTALLINE SURFACE - AN INTEGRAL-EQUATION APPROACH

Density profiles of a fluid of associating or chemically reacting hard spheres near a crystalline surface are studied. The model of Cummings and Stell is utilized to provide the description of a bulk associating fluid. The crystal symmetry of the substrate surface plane is assumed to be that of the (100) plane of the face centered cubic lattice. The model of the particle-solid interaction is that proposed by Steele. The effect of association of the particles of the bulk fluid on the density profiles of particles near the crystalline surface is investigated within the hypernetted chain approximation. When the first layer is completed, some dimers tend to be vertically oriented over the adsorption site. © 1995 American Institute of Physics.