(244g) Gcmc Simulations of Adsorption of Argon in Slit Pores with Defected Walls
This paper addresses in details the adsorption behavior (capacity, density distribution and packing density) and isosteric heat versus loading in a slit pore whose walls contain defected graphene layers. The defected wall is characterized by the degree of defect and the effective size of the defect. Simulation results obtained with the Grand Canonical Monte Carlo method reveal complex patterns of isotherm and isosteric heat. This complex behavior is a result of the interplay between the surface heterogeneity (solid-fluid interaction, sites with varying degree of affinity), fluid-fluid interaction and the overlapping of potentials exerted by the two defected walls. We illustrate this with argon adsorption in pores of various sizes, and results obtained from the simulation agree qualitatively with experimental data at 77 K on Saran charcoal.