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    Monte Carlo Simulation of Supercritical Carbon Dioxide Adsorption in Carbon Slit Pores

    Access Status
    Fulltext not available
    Authors
    Gu, S.
    Gao, B.
    Teng, L.
    Li, Y.
    Fan, Chunyan
    Iglauer, S.
    Zhang, D.
    Ye, X.
    Date
    2017
    Type
    Journal Article
    
    Metadata
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    Citation
    Gu, S. and Gao, B. and Teng, L. and Li, Y. and Fan, C. and Iglauer, S. and Zhang, D. et al. 2017. Monte Carlo Simulation of Supercritical Carbon Dioxide Adsorption in Carbon Slit Pores. Energy and Fuels. 31 (9): pp. 9717-9724.
    Source Title
    Energy and Fuels
    DOI
    10.1021/acs.energyfuels.7b01344
    ISSN
    0887-0624
    School
    Department of Chemical Engineering
    URI
    http://hdl.handle.net/20.500.11937/57253
    Collection
    • Curtin Research Publications
    Abstract

    © 2017 American Chemical Society. CO 2 adsorption on carbon is a CO 2 geo-storage mechanism, and a potential technique for CO 2 removal from flue gas or pressurized fuel gas streams produced from hydrocarbon reservoirs (which frequently contain CO 2 , sometimes at very high concentrations). However, the detailed mechanism of precisely how CO 2 is adsorbed on the carbon surface is only poorly understood. We thus simulated supercritical CO 2 adsorption in carbon slit pores at the molecular level by Grand Canonical Monte Carlo calculations. Adsorption isotherms and microscopic structural properties were examined for different pore widths, pressures, and temperatures. Our results demonstrate that the excess adsorption density isotherm of supercritical CO 2 in a carbon slit pore has a maximum value, and it is not a monotonically increasing function of pressure. However, supercritical CO 2 cannot be effectively adsorbed at very high temperatures (=850 K) as the excess adsorption density is extremely small. Mechanistically, multiadsorption layers were observed in large slit pores (pore width = 20 Å); these were defined as contact layers, inner layers, and free layers, respectively. Finally, the optimum pore widths for supercritical CO 2 adsorption under different conditions were determined, which is vital for optimizing adsorbent and CO 2 geo-storage efficiency.

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