Acta Phys. -Chim. Sin. ›› 2009, Vol. 25 ›› Issue (02): 218-222.doi: 10.3866/PKU.WHXB20090204

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Adsorption of Thiophene and the Mixture of Thiophene and Iso-octane on MCM-22 Zeolite by Monte Carlo Simulation

ZHANG Guo; BAI Fu-Quan; ZHOU Xin; LIU Tao; PAN Qing-Jiang; FU Hong-Gang; ZHANG Hong-Xing   

  1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, P. R. China; School of Chemistry and Material Science, Heilongjiang University, Harbin 150080, P. R.China
  • Received:2008-09-08 Revised:2008-10-15 Published:2009-01-16
  • Contact: ZHANG Hong-Xing E-mail:zhanghx@mail.jlu.edu.cn

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Abstract: A grand canonical ensemble Monte Carlo simulation was performed to investigate the adsorption and distribution of thiophene, as well as the mixture of thiophene and iso-octane on MCM-22 zeolite. The adsorption isotherms and the isosteric heat of thiophene on MCM-22 zeolite were obtained at different temperatures (298, 363 and 393 K). The simulated results showed that the adsorptive capacity of pure thiophene on MCM-22 could be affected by temperature and pressure. The isosteric heats were similar at different temperatures. For the mixture of thiophene and iso-octane, competitive adsorption of thiophene and iso-octane occurred on MCM-22 zeolite at 298 K. Thiophene can distribute throughout two independent channels of MCM-22 but iso-octane mainly adsorbs within the supercage of MCM-22. Thus, thiophene and iso-octane can be separated effectively by MCM-22 zeolite.

Key words: Grand canonical ensemble Monte Carlo, MCM-22 zeolite, Thiophene, Iso-octane

MSC2000: 

  • O647