Acta Phys. -Chim. Sin. ›› 2000, Vol. 16 ›› Issue (11): 981-986.doi: 10.3866/PKU.WHXB20001105

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Computer Simulation Studies of the Adsorption Behacisrs of Xylenes in ITQ-1 Zeolite

Zhu Li-Li, Hou Ting-Jun, Xu Xiao-Jie   

  1. College of Chemistry and Molecular Engineering,Peking Unicerstiy,Beijing 100871
  • Received:2000-02-22 Revised:2000-04-18 Published:2000-11-15
  • Contact: Xu Xiao-Jie


The adsorption behaviors of xylenes in ITQ-l zeolite have been studied by using grand canonical Monte Carlo (GCMC) simulations.The simulated results indicate that the adsorption behavisrs of the studied sorbate molecules exhibit no obvious differences.Furthermore,the potential profile of xylenes migrating through the 10-MR windows interconnected cages have been determined,and the obtained results suggest that near 10-MR windows the potential barrier of o-xylene is significantly larger than that of m-xylene,which should block the diffusion of o-xylene into the interior of the zeolite,The theoretical calculations and experimental results show that m-xylene canmigrate through 10-MR windows systems interconnected 12-MR supercages and achieve the adsorption equilibria easily,while o-xylene can not overcome some potential barriers along 12-MR aupercages and arrive the iterior of the zeolite.

Key words: ITQ-1, Grand canonical Monte Carlo(GCMC), Adsorption, Diffusion