MOLECULAR-DYNAMICS STUDIES OF ADSORPTION AND TRANSPORT IN MICROPORES OF DIFFERENT GEOMETRIES

We report molecular-dynamics simulation results on adsorption and self-diffusion of Lennard-Jones fluids confined in cylindrical and "sphere-cylindrical" pore geometries. The results include local-density profiles for a wide range of temperatures and densities for both models, dependence of the self-diffusion coefficient parallel to the pore walls D parallel-to* on temperature, density, and in the case of the sphere-cylinder pore geometry on the ratio of the radius of the sphere to the radius of the cylinder R(s)/R(c).