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Thermodynamic adsorption characteristics of zeolites using Monte-Carlo simulation.

Author(s) : MATTEDI S., LIMA E. V., RAJAGOPAL K.

Type of article: Article

Summary

The adsorption of methane in zeolites NaX and NaY was simulated using the standard NVT Monte-Carlo method. A rigid structural model was used for representing zeolites, considering only the interaction with oxygen atoms in the three rings delimiting super cavity and the sodalite cavity. The calculated energy converged with a bias of less than 1% for fewer than 25,000 valid configurations. The energy of adsorption calculated by this method was compared with experimental values from the literature and the agreement was satisfactory.

Details

  • Original title: Thermodynamic adsorption characteristics of zeolites using Monte-Carlo simulation.
  • Record ID : 1994-0794
  • Languages: English
  • Source: Lat. am. appl. Res. - vol. 22 - n. 3-4
  • Publication date: 1992
  • Document available for consultation in the library of the IIR headquarters only.

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