Adsorption of benzene and propene in zeolite MCM-22: a grand canonical Monte Carlo study |
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Authors: | Peng He Hui Liu Yanfeng Li Jiqin Zhu Shiping Huang Zhigang Lei Peng Wang Huiping Tian |
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Institution: | 1. State Key Laboratory of Chemical Resource Engineering, Campus Box 35, Beijing, China 2. Division of Molecular and Materials Simulation, Key Lab for Nanomaterials under Ministry of Education, Beijing University of Chemical Technology, Beijing, 100029, China 3. Research Institute of Petroleum Processing, SINOPEC, Beijing, 100083, China
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Abstract: | The GCMC (grand canonical Monte Carlo) simulation technique was used to predict the competition adsorption characteristics
of benzene and propene in different pore systems of MCM-22. The nine-site model of benzene was used, which proved to be effective
and efficient. The zeolite was divided into three adsorption sites following a simulated annealing method. It is found that
benzene and propene have the same preferential adsorption site and a similar adsorption order in different sites. Moreover,
the pure and mixture isotherms of the three sites are drawn. From the isotherms, we obtained a selectivity reversal of the
mixture isotherms of benzene and propene in different sites. It is also noted that the competition adsorption in the three
adsorption sites for the two adsorbates can fall into three successive steps and the adsorption order of propene in mixture
in these three sites is S3→S1→S2. A new model is presented to predict the benzene and propene adsorption equilibrium in MCM-22.
This approach yields better multicomponent equilibrium predictions than ideal adsorbed solution theory (IAST). Isotherms at
different mole fraction of benzene in gas phase indicate an advantage to increase the feed radio of benzene and propene. Thus,
this work is helpful for a better understanding of the adsorption mechanism of benzene and propene in MCM-22 and hence the
relation of the catalytic properties of the zeolite to its structure. |
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