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    Grand Canonical Monte Carlo Simulation Study of Methane Adsorption at an Open Graphite Surface and in Slitlike Carbon Pores at 273 K

    Access Status
    Fulltext not available
    Authors
    Kowalczyk, Piotr
    Tanaka, H.
    Kaneko, K.
    Terzyk, A.
    Duong, D.
    Date
    2005
    Type
    Journal Article
    
    Metadata
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    Citation
    Kowalczyk, Piotr and Tanaka, Hideki and Kaneko, Katsumi and Terzyk, Artur P. and Do, Duang D. 2005. Grand Canonical Monte Carlo Simulation Study of Methane Adsorption at an Open Graphite Surface and in Slitlike Carbon Pores at 273 K. Langmuir. 21 (12): pp. 5639-5646.
    Source Title
    Langmuir
    DOI
    10.1021/la050126f
    ISSN
    0743-7463
    School
    Department of Applied Chemistry
    URI
    http://hdl.handle.net/20.500.11937/12468
    Collection
    • Curtin Research Publications
    Abstract

    Grand canonical Monte Carlo (GCMC) simulation was used for the systematic investigation of the supercritical methane adsorption at 273 K on an open graphite surface and in slitlike micropores of different sizes. For both considered adsorption systems the calculated excess adsorption isotherms exhibit a maximum. The effect of the pore size on the maximum surface excess and isosteric enthalpy of adsorption for methane storage at 273 K is discussed. The microscopic detailed picture of methane densification near the homogeneous graphite wall and in slitlike pores at 273 K is presented with selected local density profiles and snapshots. Finally, the reliable pore size distributions, obtained in the range of the microporosity, for two pitch-based microporous activated carbon fibers are calculated from the local excess adsorption isotherms obtained via the GCMC simulation. The current systematic study of supercritical methane adsorption both on an open graphite surface and in slitlike micropores performed by the GCMC summarizes recent investigations performed at slightly different temperatures and usually a lower pressure range by advanced methods based on the statistical thermodynamics.

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