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Modeling Jump Diffusion in Zeolites: I. Principles and Methods
 

Summary: 1
Modeling Jump Diffusion in Zeolites:
I. Principles and Methods
Harikrishnan Ramanan1
and Scott M. Auerbach1,2,*
1
Department of Chemical Engineering and 2
Department of Chemistry
University of Massachusetts, Amherst, MA 01003 USA
Abstract
We review the macroscopic variables relevant to single-component mass transfer through fixed
zeolite particles or membranes. Through the Fick and Maxwell-Stefan formulations of diffusion,
we relate these variables to transport coefficients calculable with molecular simulations. Using the
Fick formulation, we discuss the diffusion-controlled and desorption-controlled limits of mass
transfer. Through the well-known relation between the Fickian and Maxwell-Stefan diffusivities,
we discuss expected temperature and loading dependencies in the limits of fluid-like and jump-like
intrazeolite diffusion. We then review the statistical mechanical foundations of self-diffusion and
Fickian- or transport-diffusion in terms of mean-square displacements. We outline how self-
diffusion is influenced by kinetic correlations, geometrical correlations, vacancy correlations,
single-file motion and disorder. For host-guest systems where guest motion is dominated by rare

  

Source: Auerbach, Scott M. - Department of Chemistry, University of Massachusetts at Amherst

 

Collections: Chemistry