Carbon Dioxide in Montmorillonite Clay Hydrates: Thermodynamics, Structure, and Transport from Molecular Simulation

Boţan, Alexandru; Rotenberg, Benjamin; Marry, Virginie; Turq, Pierre; Nœtinger, B.

doi:10.1021/jp1043305

Cited by 141 publications

(319 citation statements)

References 60 publications

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“…In addition, computer simulations have inspected the effect of water on the adsorption of carbon dioxide and methane in clay minerals, and the underlying sorption mechanisms. 16,19,20,22,26,[55][56][57][58][59][60][61] The simulated distributions confirmed that H 2 O, CO 2 , and CH 4 molecules indeed form well-defined layered structures similar to pure 1W, 2W etc. hydration states.…”

mentioning

confidence: 60%

Molecular Dynamics Simulations of Carbon Dioxide, Methane, and Their Mixture in Montmorillonite Clay Hydrates

2016

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Molecular dynamics simulations were carried out to study the structural and transport properties of carbon dioxide, methane, and their mixture at 298.15 K in Na-montmorillonite clay in the presence of water. The simulations show that, the self-diffusion coefficients of pure CO 2 and CH 4 molecules in the interlayers of Na-montmorillonite decrease as their loading increases, possibly because of steric hindrance. The diffusion of CO 2 in the interlayers of Na-montmorillonite, at constant loading of CO 2 , is not significantly affected by CH 4 for the investigated CO 2 /CH 4 mixture compositions. We attribute this to the preferential adsorption of CO 2 over CH 4 in Na-montmorillonite. While the presence of adsorbed CO 2 molecules, at constant loading of CH 4 , very significantly reduces the self-diffusion coefficients of CH 4 , and relatively larger decrease in those diffusion coefficients are obtained at higher loadings. The preferential adsorption of CO 2 molecules to the clay surface screens those possible attractive surface sites for CH 4 . The competition between screening and steric effects leads to a very slight decrease in the diffusion coefficients of CH 4 molecules at low CO 2 loadings. The steric hindrance effect, however, becomes much more significant at higher CO 2 loadings and the diffusion coefficients of methane molecules significantly decrease. Our simulations also indicate that, similar effects of water on both carbon dioxide and methane, increase with increasing water concentration, at constant loadings of CO 2 and CH 4 in the interlayers of Na-montmorillonite. Our results could be useful, because of the significance of shale gas exploitation and carbon dioxide storage.

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confidence: 60%

Molecular Dynamics Simulations of Carbon Dioxide, Methane, and Their Mixture in Montmorillonite Clay Hydrates

2016

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“…For one established slit pore, grand canonical Monte Carlo (GCMC) simulation is firstly conducted to determine the number of methane molecules stored in the pore. Details about this algorithm were introduced in the work of Botan et al 35 For all the simulations, the pressure P and temperature T of the idea reservoir are set to be 5 MPa and 298 K, respectively. In this step, 1 ns is used for reaching equilibrium.…”

Section: A Equilibrium Molecular Dynamicsmentioning

confidence: 99%

Channel-width dependent pressure-driven flow characteristics of shale gas in nanopores

Chen

Fan

et al. 2017

AIP Advances

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Understanding the flow characteristics of shale gas especially in nanopores is extremely important for the exploitation. Here, we perform molecular dynamics (MD) simulations to investigate the hydrodynamics of methane in nanometre-sized slit pores. Using equilibrium molecular dynamics (EMD), the static properties including density distribution and self-diffusion coefficient of the confined methane are firstly analyzed. For a 6 nm slit pore, it is found that methane molecules in the adsorbed layer diffuse more slowly than those in the bulk. Using nonequilibrium molecular dynamics (NEMD), the pressure-driven flow behavior of methane in nanopores is investigated. The results show that velocity profiles manifest an obvious dependence on the pore width and they translate from parabolic flow to plug flow when the width is decreased. In relatively large pores (6 – 10 nm), the parabolic flow can be described by the Navier-Stokes (NS) equation with appropriate boundary conditions because of its slip flow characteristic. Based on this equation, corresponding parameters such as viscosity and slip length are determined. Whereas, in small pores (∼ 2 nm), the velocity profile in the center exhibits a uniform tendency (plug flow) and that near the wall displays a linear increase due to the enhanced mechanism of surface diffusion. Furthermore, the profile is analyzed and fitted by a piecewise function. Under this condition, surface diffusion is found to be the root of this anomalous flow characteristic, which can be negligible in large pores. The essential tendency of our simulation results may be significant for revealing flow mechanisms at nanoscale and estimating the production accurately.

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“…Molecular dynamics modeling indicates water film development on forsterite for water contents below saturation of water in scCO 2 [32]. Desiccation of clays represents a potential mechanism for creation and/or exacerbation of permeable pathways in caprock, thus posing risk to storage integrity [18,41]. Schaef et al [42] and Ilton et al [43] point out potential drying and/or expansion of clay (i.e., low iron montmorillonite saturated with Na + or Ca…”

Section: Introductionmentioning

confidence: 99%

“…Ilton et al [43] and Schaef et al [42], using in situ high pressure X-ray diffraction (XRD), observed changes in smectite clay interlayer spacing upon exposure to CO 2 at variable water content, which suggests dehydration and potential shrinkage of caprock. In contrast, using Monte Carlo and molecular dynamics simulations, Botan et al [41] investigated interlayer spacing of smectite under varying amounts of water and CO 2 , but neither shrinkage nor swelling were observed. Clay swelling against an applied pressure or under constant volume conditions and water imbibition can produce swelling pressures up to, for example, ~ 10 MPa (1450 psi) [71].…”

Section: Introductionmentioning

confidence: 99%

Fundamental study of CO2-H2O-mineral interactions for carbon sequestration, with emphasis on the nature of the supercritical fluid-mineral interface.

Bryan¹,

Dewers²,

Heath³

et al. 2013

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In the supercritical CO 2 -water-mineral systems relevant to subsurface CO 2 sequestration, interfacial processes at the supercritical fluid-mineral interface will strongly affect core-and reservoir-scale hydrologic properties. Experimental and theoretical studies have shown that water films will form on mineral surfaces in supercritical CO 2 , but will be thinner than those that form in vadose zone environments at any given matric potential. The theoretical model presented here allows assessment of water saturation as a function of matric potential, a critical step for evaluating relative permeabilities the CO 2 sequestration environment. The experimental water adsorption studies, using Quartz Crystal Microbalance and Fourier Transform Infrared Spectroscopy methods, confirm the major conclusions of the adsorption/condensation model. Additional data provided by the FTIR study is that CO 2 intercalation into clays, if it occurs, does not involve carbonate or bicarbonate formation, or significant restriction of CO 2 mobility.We have shown that the water film that forms in supercritical CO 2 is reactive with common rock-forming minerals, including albite, orthoclase, labradorite, and muscovite. The experimental data indicate that reactivity is a function of water film thickness; at an activity of water of 0.9, the greatest extent of reaction in scCO 2 occurred in areas (step edges, surface pits) where capillary condensation thickened the water films. This suggests that dissolution/precipitation reactions may occur preferentially in small pores and pore throats, where it may have a disproportionately large effect on rock hydrologic properties.Finally, a theoretical model is presented here that describes the formation and movement of CO 2 ganglia in porous media, allowing assessment of the effect of pore size and structural heterogeneity on capillary trapping efficiency. The model results also suggest possible engineering approaches for optimizing trapping capacity and for monitoring ganglion formation in the subsurface. 6 ACKNOWLEDGMENTS

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Carbon Dioxide in Montmorillonite Clay Hydrates: Thermodynamics, Structure, and Transport from Molecular Simulation

Cited by 141 publications

References 60 publications

Molecular Dynamics Simulations of Carbon Dioxide, Methane, and Their Mixture in Montmorillonite Clay Hydrates

Molecular Dynamics Simulations of Carbon Dioxide, Methane, and Their Mixture in Montmorillonite Clay Hydrates

Channel-width dependent pressure-driven flow characteristics of shale gas in nanopores

Fundamental study of CO2-H2O-mineral interactions for carbon sequestration, with emphasis on the nature of the supercritical fluid-mineral interface.

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