Grand canonical molecular dynamics simulations were made of binary counter-diffusing CH4/CF4 mixtures in various cylindrical model pores having radii ranging from) 11 to 23Å. Each of the pore models represented a feature that could be found in real adsorbents such as pores with amorphous surfaces, pores with a change in the cross-sectional area, pores with kinks and simple pore networks. The results were compared to simulation results in straight pores with homogeneous surfaces to investigate the extent to which transport diffusion could be represented by these simplified model pores. The results showed that transport diffusion was hardly influenced by the different pore structures studied. The simulation results could be reproduced by straight pores if the correct average radius, flow length and enclosing gradient were chosen.

Grand Canonical Molecular Dynamics Simulations of Transport Diffusion in Geometrically Heterogeneous Pores. Düren, T., Jakobtorweihen, S., Keil, F.J., Seaton, N.A.: Physical Chemistry Chemical Physics, 2003, 5[2], 369-75