title: Lattice density functional theory of molecular diffusion.
abstract: A density functional theory of diffusion is developed for lattice fluids with molecular flux as a functional of the density distribution. The formalism coincides exactly with the generalized Ono-Kondo density functional theory when there is no gradient of chemical potential, i.e., at equilibrium. Away from equilibrium, it gives Fick's first law in the absence of a potential energy gradient, and it departs from Fickian behavior consistently with the Maxwell-Stefan formulation. The theory is applied to model a nanopore, predicting nonequilibrium phase transitions and the role of surface diffusion in the transport of capillary condensate.
authors.affiliation: Department of Chemical and Biomolecular Engineering, The Johns Hopkins University, Baltimore, Maryland 21218, USA.
authors.forename: Daniel
authors.initials: D
authors.lastname: Matuszak
authors.forename: Gregory L
authors.initials: GL
authors.lastname: Aranovich
authors.forename: Marc D
authors.initials: MD
authors.lastname: Donohue