Adsorption Mechanism and Characteristic Temperatures of the Monolayer Adsorption of CO on Graphite: The Role of Graphene Dimensions.

Although simulation results for gaseous adsorption on a surface of infinite extent, modeled with periodic conditions at the boundaries of the simulation box, agree with experimental data at high temperatures, simulated isotherms at temperatures below the triple point temperature show unphysical substeps because of the compromise of interactions within the box and interactions between the box and its mirror image boxes. This has been alleviated with surfaces of finite dimensions (Loi, Q. K.

Effects of a Free Adsorbate Boundary on the Description of an Argon Adsorbed Film on Graphite below the Bulk Triple Point.

Monte Carlo simulations have been carried out to study argon adsorption on graphite at temperatures below the bulk triple point temperature, = 83.8 K. Two models for graphite have been used to investigate the effects of an adsorbate patch with a free boundary on the layering temperatures, the two-dimensional (2D)-triple point and the 2D-critical point for the three adsorbate layers on the surface.