A grand canonical Monte Carlo simulation study of argon and krypton confined inside weakly attractive slit pores

Abstract

Grand canonical Monte Carlo simulations are performed to investigate the adsorption of argon and krypton inside weakly attractive slit pores. We examine the effects of confinement on these monoatomic fluids (modelled using the triangle-well potential) in a hard wall slit pore as also when the pore-fluid interactions are uniformly and weakly attractive. The effects of temperature and pressure on the adsorption isotherms of these confined fluids are found to be the same as those reported in literature. The equilibrium density profiles for argon and krypton exhibit both uniform distribution and layering under different conditions. In addition, for krypton, under specific conditions inside the narrow pores, we note the development of frustrated layering.

Molecular simulations for carbon dioxide capture in silica slit pores

“…Also, the peak heights of these layers formed near the walls of 20Å silica slit pore at 4000kPa pressure, are close to 7.68 times higher than that inside the carbon slit pore of same dimension; thus, inferring higher adsorption and molecular packing of CO2 inside silica slit pores compared to homogeneous carbon slit pores at same thermodynamic conditions of loading. Similar effect of increase in the pore-fluid interactions, on the formation of structured layers near the pore walls, has been also reported for krypton confined inside slit pores with different pore-fluid interaction values [32]. It is also observed from the density profile plots at both 673.15K and 873.15K that the peak height decreases with increase in H, which is in concurrent agreement with the adsorption isotherm data as shown in Figure 5.…”