The predictive power of classical transition state theory revealed in diffusion studies with MOF ZIF-8

Knowledge of the adsorption isotherm is demonstrated to be sufficient for predicting the concentration dependence of the diffusivity of light hydrocarbons in MOF ZIF-8. Guest molecules considered include saturated and unsaturated hydrocarbons and alcohols. Calculations are based on the application of the classical transition state theory (TST). The predictions cover concentration dependences of up to two orders of magnitude in transport diffusion and of one order in self-diffusion. In agreement with TST, self and corrected (Maxwell-Stefan) diffusivities are seen to coincide. (C) 2015 Elsevier Inc. All rights reserved.