Cosine law at the atomic scale: toward realistic simulations of Knudsen diffusion

We propose to reconsider the diffusion of atoms in the Knudsen regime in terms of a complex dynamical reflection process. By means of molecular dynamics simulations, we emphasize the asymptotic nature of the cosine law of reflection at the atomic scale, and carefully analyze the resulting strong correlations in the reflection events. A dynamical interpretation of the accommodation coefficient associated with the slip at the wall interface is also proposed. Finally, we show that the first two moments of the stochastic process of reflection depend nonuniformly on the incident angle.