Reconciling the Relevant Site Model and dynamically corrected Transition State Theory

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.