Adsorption Simulation of Basic Nitrogen Compounds in ZSM-5 and USY Zeolites by Grand Canonical Monte Carlo Method

摘要

Adsorption behaviors of pyridine, quinoline and isoquinoline in ZSM-5 and USY zeolites at 773 K were studied by Grand Canonical Monte Carlo simulations. Interaction energy, adsorption isothermal and localization for each adsorbate were obtained. The results show that pyridine and quinoline/isoquinoline molecules have different adsorption behaviors in the zeolite, while quinoline and isoquinoline molecules have similar adsorption behaviors. The maximum interaction energy between quinoline/isoquinoline and zeolite is more negative than that of pyridine and zeolite, which indicates that the quinoline/isoquinoline can be adsorbed more stable than pyridine. But the loadings of pyridine are significantly larger than that of quinoline/isoquinoline at the same pressure. Otherwise, pyridine can be adsorbed on most sites while quinoline/isoquinoline can only enter the large channels or cages. And the adsorption quantities in USY zeolite are much more than the adsorption quantities in ZSM-5 zeolite for each adsorbate.