关键词: 分子筛, 苯, 吸附, 蒙特卡罗模拟

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 ITQ-1 zeolite. Moreover, it can be found that the diffusion and migration of benzene mainly happed in 12-MR cavity. In the adsoption process, the benzene molecules near S2 site are generally localized, but the benzene molecules near S2 and S3 site are located in a relatively large area. The potential 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 relatively freely, while relatively high activation energy (about 100kJ/mol) must be needed when it is to migrate from one 12-MR cavity to another 12-MR cavity nearby through the 10-MR windows.

Key words: MOLECULAR SIEVE, BENZENE, ADSORPTION, MONTECARLO SIMULATIONS