Author/Authors :
Vlugt، نويسنده , , Thijs J.H. and van den Bergh، نويسنده , , Johan and Dubbeldam، نويسنده , , David and Kapteijn، نويسنده , , Freek، نويسنده ,
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.
