Abstract
Molecular dynamics (MD) simulations have been carried out to investigate the Knudsen diffusion properties for the non-adsorbed, collisionless molecules confined within the one-dimensional model pore system, namely, the sequentially linked spherical pore. Simulation results were used to evaluate various theoretical calculations appeared in the literature including the random walk approximation, the radiating disc method, and the molecular path tracing method. The simple equation based on the molecular path tracing method, in comparison with MD simulation results, has proven to be successful to qualitatively and quantitatively predict the diffusion coefficient in the Knudsen regime over the entire ranges of the pore cross-sectional variations in such a model system.
