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The adsorption selectivity, S  ads , is a key metric that quantifies the efficacy of any adsorbent in mixture separations. It is common practice to use ideal adsorbed solution theory (IAST) for estimating the value of S  ads , using unary isotherm data inputs. In a number of experimental investigations, the phenomena of selectivity reversals and adsorption azeotropy ( S  ads = 1) have been reported in the published literature; such reversals may result from changes in mixture compositions, pressures, or pore loadings. In many cases, IAST is unable to anticipate such selectivity reversals. In this article, configurational-bias Monte Carlo simulations are used to gain insights into the phenomena of selectivity reversals. Two fundamentally different scenarios of selectivity reversals have been identified. In the first scenario, selectivity reversals are caused by inhomogeneous distribution of adsorbates due to preferential location and siting of a guest species in the pore space. For example, CO 2 locates preferentially in the side pockets of mordenite and in window regions of DDR, CHA, and LTA zeolites. CO 2 also congregates around the extra-framework cations of NaX zeolite. IAST fails to anticipate such selectivity reversals because its development relies on the assumption that the competition between guest species is uniform within the pore space. In the second scenario, selectivity reversals are caused by entropy effects that manifest near pore saturation conditions; the component that is preferentially adsorbed is the one that has the higher packing efficiency. For a homologous series of compounds, the component with the smaller chain length is favored at high pore occupancies. For adsorption of mixtures of alkane isomers within the intersecting channel network of MFI zeolite, the linear isomer is favored on the basis of entropic considerations.

Elucidation of Selectivity Reversals for Binary Mixture Adsorption in Microporous Adsorbents