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    Molecular dynamics computations of brine-CO2 interfacial tensions and brine-CO2-quartz contact angles and their effects on structural and residual trapping mechanisms in carbon geo-sequestration

    188632_188632.pdf (954.2Kb)
    Access Status
    Open access
    Authors
    Iglauer, Stefan
    Mathew, M.
    Bresme, F.
    Date
    2012
    Type
    Journal Article
    
    Metadata
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    Citation
    Iglauer, Stefan and Mathew, Manu and Bresme, Fernando. 2012. Molecular dynamics computations of brine-CO2 interfacial tensions and brine-CO2-quartz contact angles and their effects on structural and residual trapping mechanisms in carbon geo-sequestration. Journal of Colloid and Interface Science. 386 (1): pp. 405-414.
    Source Title
    Journal of Colloid and Interface Science
    DOI
    10.1016/j.jcis.2012.06.052
    ISSN
    0021-9797
    Remarks

    NOTICE: this is the author’s version of a work that was accepted for publication in Journal of Colloid and Interface Science. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Journal of Colloid and Interface Science, Vol. 386, No.1 (2012). DOI: 10.1016/j.jcis.2012.06.052

    URI
    http://hdl.handle.net/20.500.11937/18500
    Collection
    • Curtin Research Publications
    Abstract

    In the context of carbon geo-sequestration projects, brine–CO2 interfacial tension γ and brine–CO2–rock surface water contact angles θ directly impact structural and residual trapping capacities. While γ is fairly well understood there is still large uncertainty associated with θ. We present here an investigation of γ and θ using a molecular approach based on molecular dynamics computer simulations. We consider a system consisting of CO2/water/NaCl and an α-quartz surface, covering a brine salinity range between 0 and 4 molal. The simulation models accurately reproduce the dependence of γ on pressure below the CO2 saturation pressure at 300 K, and over predict γ by ~20% at higher pressures. In addition, in agreement with experimental observations, the simulations predict that γ increases slightly with temperature or salinity. We also demonstrate that for non-hydroxylated quartz surfaces, θ strongly increases with pressure at subcritical and supercritical conditions. An increase in temperature significantly reduces the contact angle, especially at low-intermediate pressures (1–10 MPa), this effect is mitigated at higher pressures, 20 MPa. We also found that θ only weakly depends on salinity for the systems investigated in this work.

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