title: The effects of inserting a tiny sphere in the center of a nanospherical pore on the structure, adsorption, and capillary condensation of a confined fluid (a DFT study).
abstract: The modified fundamental measure theory (MFMT) has been employed to investigate the effects of inserting a tiny sphere in the center of a nanospherical pore on the structure, adsorption, and capillary condensation of fluids confined in it. In the first part of this Article, we have solved the weighted density integrals for all pores with spherical symmetries, including spherical and bispherical pores. In the second part, we show that the structure, amount of adsorption, and position of the fluid's capillary condensation change drastically when even a very thin sphere, R(s) = 0.01σ, is inserted into the center of a spherical pore (SP). In fact, the existence of a forbidden region around the inner sphere for the case of bispherical pores, even when R(s) = 0.01σ, causes a remarkable shift in both the amount of adsorption and the bulk density at which the capillary condensation occurs. Moreover, the insertion causes a sudden increase in the value of the contact density of the liquid, or the liquid in equilibrium with its vapor, at the wall of the outer sphere compared to that for an SP. In other words, the insertion of a tiny sphere in an SP causes the liquid droplet, which is formed in the center of the SP, to sprinkle throughout the whole nanopore. Also, we have demonstrated that the critical temperature and densities decrease with decreasing radius of the inner sphere.
authors: Physical Chemistry Division, Department of Chemistry, Isfahan University of Technology , Isfahan 8415683111, Iran.
authors: Ezat
authors: E
authors: Keshavarzi
authors: Abbas
authors: A
authors: Helmi