Pore wall thickness and interpore influence on adsorption of alkanes in carbons using explicit pore models

In modeling of activated carbons, the pores are often assumed to be slit-shaped formed of a constant number of graphene layers. X-ray diffraction studies show that micropores are formed between stacks of different numbers of graphene layers. In this study, we investigate, through the grand canonical Monte Carlo method, the influence on the adsorbed alkanes densities of pore walls with different graphene layers thickness and the related interpore adsorbate interaction when the pore wall has only one graphene layer. All studies of thickness and interpore interaction to date were performed using the Steele 10-4-3 potential model. Instead of Steele model, we propose explicit models made up of graphene layers of discrete carbon atoms. We also investigated the sensitivity of the system to the cut-off and solid-fluid parameter. With our explicit model we found that the influence of the number of carbon layers is not significant for n>2 as previously observed by Steele model—DFT studies. The system was also insensitive to cut-off and well deep parameter variations. A new pore model with an extra dummy graphene wall was proposed to investigate the interpore interaction. The interpore interaction study with the alkanes series C1 to C4 shows that the retention capacity of heavier alkanes is the same whether for activated carbons with few layers (stronger interpore interaction) as for carbons with two or more layers (stronger solid-fluid interaction) assuming negligible surface mediation. The explicit models proposed can be successfully used in the elaboration of virtual porous carbon models to reproduce wall thickness and interpore adsorbate interactions phenomena.