Adsorption of xylene isomers and water in faujasites. A molecular simulation study

摘要

Grand canonical ensemble Monte Carlo simulations of the adsorption properties ofseveral model faujasite zeolites were performed using the statistical bias method. The resultsenable a better understanding of the effect of cation exchange in the selective adsorption ofbinary mixtures of para and meta xylene isomers. We predict that adding a small amount ofwater molecules could enhance the adsorption selectivity in favour of p-xylene.