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    Molecular Simulation Study of Montmorillonite in Contact with Variably Wet Supercritical Carbon Dioxide

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    Type
    Article
    Authors
    Kadoura, Ahmad Salim cc
    Nair, Arun Kumar Narayanan
    Sun, Shuyu cc
    KAUST Department
    Chemical Engineering Program
    Computational Transport Phenomena Lab
    Earth Science and Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2017-03-15
    Online Publication Date
    2017-03-15
    Print Publication Date
    2017-03-23
    Permanent link to this record
    http://hdl.handle.net/10754/623868
    
    Metadata
    Show full item record
    Abstract
    We perform grand canonical Monte Carlo simulations to study the detailed molecular mechanism of intercalation behavior of CO2 in Na-, Ca-, and Mg- montmorillonite exposed to variably hydrated supercritical CO2 at 323.15 K and 90 bar, The simulations indicate that the intercalation of CO2 strongly depends on the relative humidity (RH). The intercalation of CO2 in the dehydrated interlayer is inhibited, followed by the swelling of the interlayer region due to uptake of water and CO2 as the RH increases. In all of the hydrated clay samples, the amount of the intercalated CO2 generally decreases as a function of increasing RH, which is attributed mainly to the weakening of the interaction between CO2 and clay. At low RH values, Ca- and Mg- montmorillonite are relatively more efficient in capturing CO2. The amount of CO2 trapped in all clay samples shows similar values above RH of similar to 60%. Molecular dynamics simulations show that the diffusion coefficient of each species generally increases with increasing RH due to the associated expansion of the interlayer distance of the clay. For all the hydrated samples, the diffusion coefficients of CO2 and water in the interlayers are mostly comparable due to the fact that CO2 molecules are well solvated. The diffusion of CO2 in each hydration state is mostly independent of the type of cation in accordance with the fact that CO2 molecules hardly migrate into the first hydration shell of the interlayer cations.
    Citation
    Kadoura A, Narayanan Nair AK, Sun S (2017) Molecular Simulation Study of Montmorillonite in Contact with Variably Wet Supercritical Carbon Dioxide. The Journal of Physical Chemistry C 121: 6199–6208. Available: http://dx.doi.org/10.1021/acs.jpcc.7b01027.
    Sponsors
    The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST), Kingdom of Saudi Arabia. A.K. and A.KN.N. gratefully acknowledge computational facilities and the MedeA environment provided at KAUST. A.K. also acknowledges Prof. Abbas Firoozabadi and Dr. Zhehui Jin at Yale, and IFP-EN and Laboratory of Chemical Physics, CNRS-Universite Paris Sud (MedeA) for helpful comments on their Monte Carlo simulation codes.
    Publisher
    American Chemical Society (ACS)
    Journal
    The Journal of Physical Chemistry C
    DOI
    10.1021/acs.jpcc.7b01027
    Additional Links
    http://pubs.acs.org/doi/full/10.1021/acs.jpcc.7b01027
    ae974a485f413a2113503eed53cd6c53
    10.1021/acs.jpcc.7b01027
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Chemical Engineering Program; Earth Science and Engineering Program; Computational Transport Phenomena Lab

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