Monte Carlo Simulation Studies on Adsorption of Propane/Propylene in NaX Zeolite

• Zhang Yi

  Division of Chemical Engineering, Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University

• Furukawa Shin-ichi

  Division of Chemical Engineering, Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University

• Nitta Tomoshige

  Division of Chemical Engineering, Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University

抄録

A μVT-ensemble Orientational-Bias Monte Carlo technique has been utilized to simulate adsorption isotherms of pure and mixed propane/propylene in NaX zeolite at 303 K. Propylene is adsorbed more strongly than propane, and the adsorption energy of propylene is found to be about 5 kJ/mol larger than that of propane mainly through the Coulomb interactions between molecules and zeolite atoms/Na ions. The adsorption isotherms of pure gases are correlated with four theoretical models: Langmuir, multi-site occupancy, two-dimensional van der Waals fluid and Ruthven+U models. The latter three models are found to fit much better than the Langmuir model. The simulation isotherms of propane/propylene mixtures, calculated at 100 kPa in total pressure, are qualitatively well predicted by the latter three models.

収録刊行物

• JOURNAL OF CHEMICAL ENGINEERING OF JAPAN

  JOURNAL OF CHEMICAL ENGINEERING OF JAPAN 37 (4), 563-567, 2004

  公益社団法人 化学工学会

キーワード

• NaX Zeolite
• Propane
• Propylene
• Monte Carlo
• Adsorption

詳細情報

• CRID: 1390282679545520384
• NII論文ID: 10013340223
• NII書誌ID: AA00709658
• DOI: 10.1252/jcej.37.563
• COI: 1:CAS:528:DC%2BD2cXjslChsrc%3D
• ISSN: 18811299
• ISSN: 00219592
• NDL書誌ID: 6929707
• Web Site: https://ndlsearch.ndl.go.jp/books/R000000004-I6929707
• Web Site: http://www.jstage.jst.go.jp/article/jcej/37/4/37_4_563/_pdf
• 本文言語コード: en
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