| Abstract |
Recently, we introduced the Relevant Site Model (RSM) to describe the concentration dependency of the Maxwell-Stefan diffusion coefficient of guest molecules adsorbed in zeolites [J. Phys. Chem. C 113 (2009) 17840]. Here, we show that the RSM is directly related to dynamically corrected Transition State Theory (dcTST), providing a direct link between properties at the molecular scale and the macroscopic Maxwell-Stefan diffusivity. The formalism may be used to predict the Maxwell-Stefan diffusivity from dcTST simulations and the adsorption isotherm.
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