Adsorption of Some Aromatic Compounds in ITQ-1 Zeolite: Grand Canonical Monte Carlo Simulations

Abstract

Abstract: The sdsorption behavior of benzene, toluene andm-xylene in ITQ-1 zeolite has been studied by using grand canonical Monte Carlo (GCMC) simulations. The mass clouds of the studied sorbate molecules indicate that the diffusion and adsorption of sorbate molecules mainly occur in 12-MWcavities, while the diffusion and migration in 10-MRchannels seem to be more difficult. Aseries of calculations have been performed to predict the adsorption isotherms of those molecules at 315 Kand 0—1.4 kPa, and the results coincide well with the results from experiments of a series of aromatic compounds. The GCMCsimulations and experimental results reveal that at a certain pressure and temperature, all the studied molecules can migrate through 10-MRchannels and 10-MRwindows systems interconnecting 12-MRsupercages and reach the adsorption equilibrium.

Key words: Grand canonical ensemble Monte Carlo Simulation, Grand Canonical Monte Carlo(GCMC), ITQ-1 zeolite, Adsorption

CLC Number:

O647.3

TrendMD:

HOU Ting-Jun, ZHU Li-Li, XU Xiao-Jie, JI Ming-Juan, YE Xue-Qi. Adsorption of Some Aromatic Compounds in ITQ-1 Zeolite: Grand Canonical Monte Carlo Simulations[J]. Chem. J. Chinese Universities, 2001, 22(2): 230.

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Adsorption of Some Aromatic Compounds in ITQ-1 Zeolite: Grand Canonical Monte Carlo Simulations

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