Microscopic mechanism of adsorption in cylindrical nanopores with heterogenous wall structure

We study the microscopic mechanism of adsorption in nanometric cylindrical pores with strongly heterogeneous walls using grand canonical Monte Carlo simulations. The pore surface structure is modeled by a new lattice-site approach. Each site is characterized by two amplitudes-structural and energetic-that locally modify the structural and energetic properties of the surface. The amplitudes are randomly distributed over the pore wall. We have shown that different structural and energetic distribution functions lead to different mechanism of adsorption. The energetic site distribution plays the most crucial role in the submonolayer region. The structural site distribution modifies the multilayer adsorption. A method to analyze the stability of the adsorbed system using static susceptibility is proposed. Potential applications in multiscale modeling are discussed.