The Generalized Maxwell-Stefan Model Coupled with Vacancy Solution Theory of Adsorption for Diffusion in Zeolites

It seems using the Maxwell-Stefan (M-S) diffusion model in combination with the vacancy solution theory (VST) and the single-component adsorption data provides a superior, qualitative, and quantitative prediction of diffusion in zeolites. In the M-S formulation, thermodynamic factor (Г) is an essential parameter which must be estimated by an adsorption isotherm. Researchers usually utilize the simplest form of adsorption isotherms such as Langmuir or improved dual-site Langmuir, which eventually cannot predict the real behavior of mixture diffusion particularly at high concentrations of adsorbates because of ignoring nonideality in the adsorbed phase. An isotherm model with regard to the real behavior of the adsorbed phase, which is based on the vacancy solution theory (VST) and considers adsorbate-adsorbent interactions, is employed. The objective of this study is applying vacancy solution theory to pure component data, calculating thermodynamic factor (Г), and finally evaluating the simulation results by comparison with literature. Vacancy solution theory obviously predicts thermodynamic factor better than simple models such as dual-site Langmuir.