Citation: Li Li ZHU, Ting Jun HOU, Xiao Jie XU. The Grand Canonical Monte Carlo Simulations of Benzene and Propylene in ITQ-1 Zeolite[J]. Chinese Chemical Letters, ;2000, 11(7): 623-626. shu

The Grand Canonical Monte Carlo Simulations of Benzene and Propylene in ITQ-1 Zeolite

College of Chemistry and Molecular Engineering, Peking University, Beijing 100871

Received Date: 28 December 1999
Revised Date: 5 April 2000

Fund Project: This project is supported by NCSF 29992590-2 and 29573095.

Grand Canonical Monte Carlo (GCMC) simulations have been performed to study the localization and adsorption behavior of benzene and propylene, in purely siliceous MWW zeolite (ITQ-1). By analyzing the locations of benzene and propylene in ITQ-1, it can be deduced that the alkylation of benzene and propylene will mainly happen in 12-MR supercages at the external surface or close to the external surface. The adsorption isotherms of benzene and propylene at 315K and 0~3.5kPa are predicted, and the results for benzene generally coincide with the trend from the experiments of a series of aromatic compounds.
- Grand Canonical Monte Carlo (GCMC),
- ITQ-1,
- adsorption,
- diffusion
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