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Citation: ZHANG Guo, BAI Fu-Quan, ZHOU Xin, LIU Tao, PAN Qing-Jiang, FU Hong-Gang, ZHANG Hong-Xing. Adsorption of Thiophene and the Mixture of Thiophene and Iso-octane on MCM-22 Zeolite by Monte Carlo Simulation[J]. Acta Physico-Chimica Sinica, ;2009, 25(02): 218-222. doi: 10.3866/PKU.WHXB20090204 shu

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

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 Date: 8 September 2008
Available Online: 22 December 2008

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.
- Grand canonical ensemble Monte Carlo; MCM-22 zeolite; Thiophene; Iso-octane
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