Normal and anomalous diffusion of non-interacting particles in linear nanopores

The diffusion of gas molecules in pores is determined by the collisions between the molecules as well as by the collisions of the molecules with the pore walls. In many applications the so-called Knudsen regime is of particular interest. In this regime the collisions of the molecules with the pore walls play the crucial role, while the inter-molecular collisions can be neglected. Here we study the influence of surface roughness on the coefficients of self (or tracer) diffusion and transport diffusion. Considering the first four iterations of a generalised fractal Koch surface, we construct pore models of different roughness. For these model pores we have performed detailed simulations of both diffusion coefficients using a cube-based algorithm. The molecular trajectories can be mapped onto L´evy walks to determine the diffusion properties. In linear two-dimensional (2d) channels we observe anomalous diffusion, which can also be induced in smooth and rough three-dimensional (3d) pores by anomalous reflection laws. Normal diffusion is found in convoluted 2d pores and in all 3d pores when a diffuse reflection law is applied.DelftChemTechApplied Science