Diffusion of hard disks and rodlike molecules on surfaces.
We study the submonolayer diffusion of hard disks and rodlike molecules on smooth surfaces through numerical simulations and theoretical arguments. We concentrate on the behavior of the various diffusion coefficients as a function of the two-dimensional (2D) number density rho in the case where there are no explicit surface-particle interactions. For the hard disk case, we find that while the tracer diffusion coefficient D(T)(rho) decreases monotonically up to the freezing transition, the collective diffusion coefficient D(C)(rho) is wholly determined by the inverse compressibility which increases rapidly on approaching freezing. We also study memory effects associated with tracer diffusion, and present theoretical estimates of D(T)(rho) from the mode-mode coupling approximation. In the case of rigid rods with short-range repulsion and no orientational ordering, we find behavior very similar to the case of disks with the same repulsive interaction. Both D(T)(rho) and the angular diffusion coefficient D(R)(rho) decrease with rho. Also in this case D(C)(rho) is determined by inverse compressibility and increases rapidly close to freezing. This is in contrast to the case of flexible chainlike molecules in the lattice-gas limit, where D(C)(rho) first increases and then decreases as a function of the density due to the interplay between compressibility and mobility.
Lahtinen
J M
JM
Helsinki Institute of Physics and Laboratory of Physics, Helsinki University of Technology, P.O. Box 1100, FIN-02015 HUT, Espoo, Finland.
Hjelt
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Ala-Nissila
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Chvoj
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