Competitive adsorption of xylenes at chemical equilibrium in zeolites

Abstract

The separation of xylenes is one of the most important processes in the etrochemical industry. In this article, the competitive adsorption from a fluid-phase ixture of xylenes in zeolites is studied. Adsorption from both vapor and liquid phases is onsidered. Computations of adsorption of pure xylenes and a mixture of xylenes at hemical equilibrium in several zeolite types at 250 °C are performed by Monte Carlo imulations. It is observed that shape and size selectivity entropic effects are predominant or small one-dimensional systems. Entropic effects due to the efficient arrangement of ylenes become relevant for large one-dimensional systems. For zeolites with two ntersecting channels, the selectivity is determined by a competition between enthalpic and entropic effects. Such effects are related o the orientation of the methyl groups of the xylenes. m-Xylene is preferentially adsorbed if xylenes fit tightly in the intersection of he channels. If the intersection is much larger than the adsorbed molecules, p-xylene is preferentially adsorbed. This study provides nsight into how the zeolite topology can influence the competitive adsorption and selectivity of xylenes at reaction conditions. Different selectivities are observed when a vapor phase is adsorbed compared to the adsorption from a liquid phase. These insight ave a direct impact on the design criteria for future applications of zeolites in the industry. MRE-Type and AFI-Type zeolites xclusively adsorb p-xylene and o-xylene from the mixture of xylenes in the liquid phase, respectively. These zeolite types show otential to be used as high-performing molecular sieves for xylene separation and catalysis.