Adsorption of benzene in MCM-22 zeolite by grand canonical Monte Carlo simulation

The adsorption behaviors of benzene in ITQ - 1 zeolite have been studied by using grand canonical Monte Carlo (GCMC) simulations. The results indicate that there exist four separate active adsorption sites of benzene in the I TQ - 1 zeolite. Moreover, it can be found that the diffusion and migration of benzene mainly happen in 12 - MR cavity. In the adsoption process, the b enzene molecules near S2 site are generally localized, but the benzene mole cules near S2 and S3 site are located in a relatively large area. The poten tial surface of benzene cross the 10 - MR window indicates that in one 12 - MR cavity, the benzene molecule can migrate from one place to another rela tively freely, while relatively high activation energy (about 100kJ/mol) mu st be needed when it is to migrate from one 12 - MR cavity to another 12 - MR cavity nearby through the 10 - MR windows.