Adsorption in cylindrical pores: Mixed lattice-site/off-site Monte Carlo simulations in pores with heterogeneous wall structure

摘要

We present results of grand canonical Monte Carlo simulations of adsorption in cylindrical pores with rough surface modeled by lattice-site approach. Each site is characterized by two parameters: structural and energetic, which locally modify the structure and energy properties of the surface. There are three types of sites, randomly distributed over the wall: attractive, neutral and repulsive with respect to the smooth pore model. The results presented here show how this model affects the mechanism of adsorption and how it changes the forms of adsorption isotherm. We compare our numerical results with the experimental data of adsorption of a simple fluid (CH_4, T = 77 K) in cylindrical silica pore of diameter d = 4 nm (MCM-41 material).