Adsorption/desorption hysteresis in inkbottle pores: a density functional theory and Monte Carlo simulation study

The mechanisms of adsorption and desorption in inkbottle-shaped pores are considered for lattice models using grand canonical mean field density functional theory and Monte Carlo simulation. We find that they depend significantly on the particular pore geometry, the nature of the fluid-solid interaction, and the temperature. We find two mechanisms for desorption. One mechanism involves the emptying of the main cavity even as the density of fluid in the necks remains high, a mechanism observed recently in studies of an off-lattice model of an inkbottle. The other is a simultaneous desorption from the entire pore space, behavior that is more closely related to the traditional picture of pore blocking in the inkbottle system.