Studies of the adsorption of N2 on the graphite basal plane by computer simulation

A molecular model for the physical adsorption of nitrogen on graphitized carbon black (gcb) has been utilized extensively in computer simulations of this system. After a brief review of the details of the model and of the simulation technique, a number of results produced in the course of these studies are summarized. These include the thermodynamic and structural properties of N2 adsorbed on gcb at 73.6 K and at coverages ranging up to ~2 1 2 monolayers. Changes in molecular orientation relative to the surface are found to have a significant effect on the lateral interaction in a layer; variations in packing density in the first layer are discussed; and the rate of molecular interchange between first and second layers is characterized. Likely directions for future simulation studies of physisorbed films are proposed. © 1987