Testing the consistency of the Maxwell Stefan formulation when predicting self-diffusion in zeolites with strong adsorption sites

The Maxwell-Stefan (MS) formulation, as applied to zeolites that contain both weak and strong adsorption sites, such as ZSM-5, is compared to dynamic Monte Carlo simulations, for the limiting case of single-component self-diffusion. This study is intended as a consistency check, and as a step towards an analytical or semi-analytical theory for self-diffusion in zeolites with multiple types of sites. In its original form, when it is assumed that ζ, the ratio of the self-exchange coefficient to the corrected diffusivity, is equal to 1, the MS formulation performs well for silicalite, the all-Si version of ZSM-5. However, when there are lattice heterogeneities or the topology of the pore network differs from that of silicalite, it is necessary to assume \zeta \neq 1 . Because ζ is generally occupancy dependent, the theory is unsuited as a fully predictive theory for self-diffusion in heterogeneous microporous solids, unless a theory for ζ is derived. However, since several studies have demonstrated that the MS formulation is able to predict multi-component diffusivities from single-component diffusivities for zeolites with one type of site, an extension to zeolites with multiple types of sites would be very valuable.