Molecular simulations of nitrogen adsorption in pure silica MCM-41 materials

Nitrogen adsorption isotherms in infinite hexagonal shaped silica nanopores were obtained by Grand Canonical Monte Carlo simulations and compared with experimental isotherms of this adsorptive on highly regular MCM-41 pure silica materials. The influence of surface irregularity and pore size was analysed. The results indicate that the nitrogen adsorption in MCM-41 is well described by a model using Lennard-Jones N2 spheres and amorphous hexagonal shaped pores.