Estimation of Montmorillonite Swelling Pressure: A Molecular Dynamics Approach

Sun, Linlin; Hirvi, Janne T.; Schatz, Timothy; Kasa, Seppo; Pakkanen, Tapani A.

doi:10.1021/acs.jpcc.5b04972

Cited by 59 publications

(44 citation statements)

References 47 publications

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“…The extent to which swelling will be significantly altered when exposed to fracking fluids during gas extraction from shales and supercritical CO 2 (scCO 2 ) during and after injection of CO 2 into geologic reservoirs is often a crucial unknown. 15 Unlike swelling performance requirements for clay based barriers in nuclear repositories 16 , geologic exploration operations using non-aqueous based technologies (i.e. scCO 2 ) are designed to avoid clay swelling 17 to minimize threats to formation permeability.…”

Section: Introductionmentioning

confidence: 99%

Tipping Point for Expansion of Layered Aluminosilicates in Weakly Polar Solvents: Supercritical CO₂

Schaef

Loganathan

Bowers

et al. 2017

ACS Appl. Mater. Interfaces

117

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Layered aluminosilicates play a dominant role in the mechanical and gas storage properties of the subsurface, are used in diverse industrial applications, and serve as model materials for understanding solvent-ion-support systems. Although expansion in the presence of HO is well-known to be systematically correlated with the hydration free energy of the interlayer cation, particularly in environments dominated by nonpolar solvents (i.e., CO), uptake into the interlayer is not well-understood. Using novel high-pressure capabilities, we investigated the interaction of dry supercritical CO with Na-, NH-, and Cs-saturated montmorillonite, comparing results with predictions from molecular dynamics simulations. Despite the known trend in HO and that cation solvation energies in CO suggest a stronger interaction with Na, both the NH- and Cs-clays readily absorbed CO and expanded, while the Na-clay did not. The apparent inertness of the Na-clay was not due to kinetics, as experiments seeking a stable expanded state showed that none exists. Molecular dynamics simulations revealed a large endothermicity to CO intercalation in the Na-clay but little or no energy barrier for the NH- and Cs-clays. Indeed, the combination of experiment and theory clearly demonstrate that CO intercalation of Na-montmorillonite clays is prohibited in the absence of HO. Consequently, we have shown for the first time that in the presence of a low dielectric constant, gas swelling depends more on the strength of the interaction between the interlayer cation and aluminosilicate sheets and less on that with solvent. The finding suggests a distinct regime in layered aluminosilicate swelling behavior triggered by low solvent polarizability, with important implications in geomechanics, storage, and retention of volatile gases, and across industrial uses in gelling, decoloring, heterogeneous catalysis, and semipermeable reactive barriers.

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Section: Introductionmentioning

confidence: 99%

Tipping Point for Expansion of Layered Aluminosilicates in Weakly Polar Solvents: Supercritical CO₂

Schaef

Loganathan

Bowers

et al. 2017

ACS Appl. Mater. Interfaces

117

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“…Kaolinite is a nonswelling clay and montmorillonite is a swelling clay [15]. The swelling properties and water-clay interaction have received extensive attention and are considered to be the most influential factors affecting the dewatering of clay-related materials [16][17][18][19][20]. Foster [21] investigated the relationship of composition and swelling in clays.…”

Section: Introductionmentioning

confidence: 99%

Impact of Clay Minerals on the Dewatering of Coal Slurry: An Experimental and Molecular-Simulation Study

Fan

Dong

et al. 2018

Minerals

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The cleaning process of coals is challenging due to the existence of clay minerals. The overall objective of this study is to investigate how the dewatering of coal slurry is impacted by the presence of clay minerals, i.e., kaolinite and montmorillonite. Filtration tests were first conducted to investigate the effect of kaolinite and montmorillonite on the dewatering efficiency of coal. Specifically, we measured the filtration velocity, moisture, average specific resistance, and porosity of filter cakes for six slurry samples, in which different amounts of kaolinite and montmorillonite were contained. Filtration tests show that a small amount of kaolinite and montmorillonite leads to a significant reduction in the filtration velocity and porosity, and a big increase in the average specific resistance and the moisture of the filter cake. We observe that most kaolinite existed in the top and middle layers of the filter cake, while most montmorillonite existed in the top layer; on the contrary, little montmorillonite is observed in the middle and bottom layers of the filter cake. Montmorillonite results in a much more deteriorative effect than kaolinite. Considering that the interactions between clay minerals and water may play a key role, we then further investigate the effect of such interactions using molecular simulations. Simulation results show that water molecules could hardly diffuse into kaolinite from the edge, while they could readily penetrate into the montmorillonite layers from the edge surface. This result can be explained by the hydrated cation in montmorillonite. The adsorption density of water on the octahedral surface of kaolinite is higher than that of water on the tetrahedral surface of kaolinite. Furthermore, the adsorption density of water on the double surfaces of kaolinite is higher than that of water on the montmorillonite surface. This research is expected to provide benefits or contributions to the dewatering of clay-rich coal tailings.

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“…First, the strain the adsorbent experiences due to the fluid-induced adsorption stress can result in a macroscopic volume change of the adsorbent, e.g., the swelling of clays or “breathing” of certain MOFs. 27,36–38 Conversely, the adsorption stress can cause the adsorbent material to undergo conformational changes which do not change the material’s macroscopic volume but instead modify its internal structure or accessible volume, such as the “gate-opening” transition in ZIF-8 or the rotation of surface functional groups. 26,28,30,39,40 The presence of intermediate and metastable structures in these transitions is a complication that requires knowledge of the free energy landscape to properly understand.…”

Section: Introductionmentioning

confidence: 99%

Multicomponent adsorption in mesoporous flexible materials with flat-histogram Monte Carlo methods

Mahynski

Shen

2016

The Journal of Chemical Physics

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We demonstrate an extensible flat-histogram Monte Carlo simulation methodology for studying the adsorption of multicomponent fluids in flexible porous solids. This methodology allows us to easily obtain the complete free energy landscape for the confined fluid-solid system in equilibrium with a bulk fluid of any arbitrary composition. We use this approach to study the adsorption of a prototypical coarse-grained binary fluid in “Hookean” solids, where the free energy of the solid may be described as a simple spring. However, our approach is fully extensible to solids with arbitrarily complex free energy profiles. We demonstrate that by tuning the fluid-solid interaction ranges, the inhomogeneous fluid structure inside the pore can give rise to enhanced selective capture of a larger species through cooperative adsorption with a smaller one. The maximum enhancement in selectivity is observed at low to intermediate pressures and is especially pronounced when the larger species is very dilute in the bulk. This suggest a mechanism by which the selective capture of a minor component from a bulk fluid may be enhanced.

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Estimation of Montmorillonite Swelling Pressure: A Molecular Dynamics Approach

Cited by 59 publications

References 47 publications

Tipping Point for Expansion of Layered Aluminosilicates in Weakly Polar Solvents: Supercritical CO₂

Tipping Point for Expansion of Layered Aluminosilicates in Weakly Polar Solvents: Supercritical CO₂

Impact of Clay Minerals on the Dewatering of Coal Slurry: An Experimental and Molecular-Simulation Study

Multicomponent adsorption in mesoporous flexible materials with flat-histogram Monte Carlo methods

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Estimation of Montmorillonite Swelling Pressure: A Molecular Dynamics Approach

Cited by 59 publications

References 47 publications

Tipping Point for Expansion of Layered Aluminosilicates in Weakly Polar Solvents: Supercritical CO2

Tipping Point for Expansion of Layered Aluminosilicates in Weakly Polar Solvents: Supercritical CO2

Impact of Clay Minerals on the Dewatering of Coal Slurry: An Experimental and Molecular-Simulation Study

Multicomponent adsorption in mesoporous flexible materials with flat-histogram Monte Carlo methods

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Product

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Tipping Point for Expansion of Layered Aluminosilicates in Weakly Polar Solvents: Supercritical CO₂

Tipping Point for Expansion of Layered Aluminosilicates in Weakly Polar Solvents: Supercritical CO₂