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    Thermodynamic analysis of molecular simulations of CO2 and CH4 adsorption in FAU zeolites

    Access Status
    Fulltext not available
    Authors
    Zhang, J.
    Burke, N.
    Zhang, S.
    Liu, K.
    Pervukhina, Marina
    Date
    2014
    Type
    Journal Article
    
    Metadata
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    Citation
    Zhang, J. and Burke, N. and Zhang, S. and Liu, K. and Pervukhina, M. 2014. Thermodynamic analysis of molecular simulations of CO2 and CH4 adsorption in FAU zeolites. Chemical Engineering Science. 113: pp. 54-61.
    Source Title
    Chemical Engineering Science
    DOI
    10.1016/j.ces.2014.04.001
    ISSN
    0009-2509
    School
    Department of Exploration Geophysics
    URI
    http://hdl.handle.net/20.500.11937/17913
    Collection
    • Curtin Research Publications
    Abstract

    Adsorption of carbon dioxide (CO2) and methane (CH4) in faujasite (FAU)-type zeolites NaX and NaY was studied by performing the grand-canonical Monte Carlo (GCMC) simulations at 288, 298 and 308K and a pressure range up to 10MPa. Simulation results have been analyzed using Langmuir and Toth model. The latter provides a better description of CH4 and CO2 adsorption with respect to the former suggesting that NaX and NaY present a heterogeneous surface in the adsorption especially for CO2. Thermodynamic parameters of Gibb's free energy change, enthalpy change, and entropy change were calculated using adsorption equilibrium constant obtained from the GCMC simulations. The results suggested that NaX has higher affinity for both CH4 and CO2 than NaY and it is more favorable for CO2 than CH4 to adsorb in NaX and NaY. Although NaX has higher affinity than NaY, NaY exhibits higher maximum adsorption capacity due to the volume effect of sodium cations at high pressure. Adsorbed molecules are in ordered arrangement in both NaX and NaY and they have more orderly arrangement in NaX than in NaY. This study provides a quantitative evaluation of CO2 and CH4 adsorption in FAU-zeolites. © 2014.

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