title: Derivation and validation of mesoscopic theories for diffusion of interacting molecules
abstract: 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.
authors.affiliation: Department of Chemical Engineering, University of Massachusetts Amherst, Amherst, Massachusetts 01003-3110, USA.
authors.initials: DG
authors.lastname: Vlachos
authors.initials: MA
authors.lastname: Katsoulakis