Adsorption of carbon dioxide, methane, and their mixture by montmorillonite in the presence of water

Kadoura, Ahmad Salim; Nair, Arun Kumar Narayanan; Sun, Shuyu

doi:10.1016/j.micromeso.2016.01.010

Cited by 109 publications

(144 citation statements)

References 72 publications

(149 reference statements)

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“…The diffusion coefficients of CH 4 molecules and, to a very lesser extent, CO 2 molecules at constant loadings of CH 4 and CO 2 molecules in the clay interlayers, respectively, are mostly much higher than those of corresponding water molecules (see Tables S4-S5), which is in good accordance with the observed fluid-clay interaction energies 67,68 and preferential adsorption to the pore walls (see Fig. 2).…”

supporting

confidence: 82%

“…2). 19,20,22,57,[66][67][68] Previous simulations reported the ratios of diffusion coefficients of CO 2 to water for 20 well-defined layered structures, similar to the behavior of pure hydration states or binary mixture (water/CO 2 and water/CH 4 ) profiles described in the previous section.…”

supporting

confidence: 63%

“…20,67 In addition, the clay-CO 2 interaction was shown to be more favorable in sub-to singlehydrated montmorillonite systems, when compared to > 2W hydration states.…”

Section: 68mentioning

confidence: 98%

“…67,71,72 In the present study, molecular dynamics simulations are used to investigate the structural and transport properties of CO 2 , methane, and their mixture in hydrated Na-montmorillonite at preadsorbed water content and 298. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 in this work is the Na-saturated Wyoming-type montmorillonite of unit cell formula: Na …”

Section: -70mentioning

confidence: 99%

“…53 Further details of the force fields (see Table S1) and validation of our simulation model using water-saturated Na-montmorillonite (see Figs interlayer space of Na-montmorillonite clay, respectively. 67 Figs. S8-S11 and S12-S14 in the Supporting Information provide the corresponding distributions of water oxygens and sodium ions in the interlayers of the Na-montmorillonite-water-CO 2 and the Na- 3 67 ).…”

Section: Acs Paragon Plus Environmentmentioning

confidence: 99%

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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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supporting

confidence: 82%

supporting

confidence: 63%

“…20,67 In addition, the clay-CO 2 interaction was shown to be more favorable in sub-to singlehydrated montmorillonite systems, when compared to > 2W hydration states.…”

Section: 68mentioning

confidence: 98%

Section: -70mentioning

confidence: 99%

Section: Acs Paragon Plus Environmentmentioning

confidence: 99%

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

2016

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Triphasic Nature of Polymers of Intrinsic Microporosity Induces Storage and Catalysis Effects in Hydrogen and Oxygen Reactivity at Electrode Surfaces

et al. 2018

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Hydrogen oxidation and oxygen reduction are two crucial energy conversion reactions, which are shown to be both strongly affected by the presence of intrinsically microporous polymer coatings on electrodes. Polymers of intrinsic microporosity (PIMs) are known to possess extremely high internal surface area and ability to bind gases under dry conditions. It is shown here that both, hydrogen‐ and oxygen gas binding into PIMs, also occurs under wet or “triphasic” conditions in aqueous electrolyte environments (when immersed in 0.01 M phosphate buffer at pH 7). For two known PIM materials (PIM‐1 and PIM‐PY), nanoparticles are formed by an anti‐solvent precipitation protocol and then cast as a film onto platinum or glassy carbon electrodes. Voltammetry experiments reveal evidence for hydrogen and oxygen binding. Both, PIM‐1 and PIM‐PY, locally store hydrogen or oxygen gas at the electrode surface and thereby significantly affect electrocatalytic reactivity. The onset of oxygen reduction on glassy carbon is shifted by 0.15 V in the positive direction.

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Natural Nanobentonites as Supports in Palladium(II)–Copper(II) Catalysts for Carbon Monoxide Oxidation with Air Oxygen

Rakitskaya

Dzhyga

Kiose

et al. 2020

Springer Proceedings in Physics

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Adsorption of carbon dioxide, methane, and their mixture by montmorillonite in the presence of water

Cited by 109 publications

References 72 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

Triphasic Nature of Polymers of Intrinsic Microporosity Induces Storage and Catalysis Effects in Hydrogen and Oxygen Reactivity at Electrode Surfaces

Natural Nanobentonites as Supports in Palladium(II)–Copper(II) Catalysts for Carbon Monoxide Oxidation with Air Oxygen

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