Derivation and validation of mesoscopic theories for diffusion of interacting molecules
A mesoscopic theory for diffusion of molecules interacting with a long-range potential is derived for Arrhenius microscopic dynamics. Gradient Monte Carlo simulations are presented on a one-dimensional lattice to assess the validity of the mesoscopic theory. Results are compared for Metropolis and Arrhenius microscopic dynamics. Non-Fickian behavior is demonstrated and it is shown that microscopic dynamics dictate the steady-state concentration profiles.
Vlachos
DG
Department of Chemical Engineering, University of Massachusetts Amherst, Amherst, Massachusetts 01003-3110, USA.
Katsoulakis
MA