Adsorption and diffusion at rough surfaces: A comparison of statistical mechanics, molecular dynamics, and kinetic theory

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Abstract
The effect of surface structure on adsorption, diffusion, and the local velocity distributions has been studied using computer simulations and Brownian diffusion theory. The results of these two studies are in nearly perfect agreement both qualitatively and quantitatively. In contrast they are in sharp disagreement with statistical mechanic theories due to a wall structure induced local deviation of the equilibrium velocity distributions from the usual Maxwell–Boltzmann distribution.