Molecular modeling on transportation of CO 2 in montmorillonite: Diffusion and permeation

Hu, Haixiang; Xing, Yanfei; Li, Xiaochun

doi:10.1016/j.clay.2018.01.019

Cited by 9 publications

(7 citation statements)

References 45 publications

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“…The diffusion coefficients of cations are relatively lower than those of intercalates because of stronger water− cation and cation−surface interactions. The calculated diffusion coefficients of intercalates and cations are in reasonable agreement with experimental values obtained using QENS and neutron spin echo experiments on smectites 103,128 and earlier MD simulations. 94,99 Time Correlation Function.…”

Section: ■ Results and Discussionsupporting

confidence: 85%

“…101,102 Another MD study examined the permeability of CO 2 /H 2 O in Na-MMT and showed that the diffusion of the intercalates increases with increase in water concentration. 103 coefficient of CO 2 was independent of the charge-balancing cations in the interlayers. 94 Marami et al performed MD and multiphase GCMC simulations to characterize the free energy of swelling of Na-MMT and Na-beidellite (Na-BEI) in the presence of H 2 O/CO 2 .…”

Section: ■ Introductionmentioning

confidence: 88%

“…In our earlier study, we probed the structure, dynamics, and energetics of CO 2 /H 2 O molecules in the interlayer of Na-MMT at monolayer coverage and observed the Na + ions to exist in two different types of environments: one in which a cation was surrounded by four water molecules and in the other the cation was coordinated by three water molecules and one CO 2 molecule. ,, Rao et al investigated the effect of layer charge on H 2 O/CO 2 adsorption in Na-MMT and concluded that a higher surface charge and RH decrease the CO 2 adsorption capacity and that it has no effect on the diffusion of intercalates . Loganathan et al performed grand canonical molecular dynamics (GCMD) simulations of H 2 O/CO 2 confined in hectorite with different charge-balancing cations (Li + , Na + , K + , Rb + , Cs + , Mg 2+ , Ca 2+ , Sr 2+ , and Ba 2+ ) and showed that cations with larger ionic radii and lower solvation energies favor CO 2 intercalation into the interlayer galleries. , Another MD study examined the permeability of CO 2 /H 2 O in Na-MMT and showed that the diffusion of the intercalates increases with increase in water concentration . Kadoura et al performed GCMC/MD simulations on Ca- and Mg-MMT at various RHs and demonstrated poor affinity of CO 2 for these cations and consequently the diffusion coefficient of CO 2 was independent of the charge-balancing cations in the interlayers .…”

Section: Introductionmentioning

confidence: 99%

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Role of Cations in Adsorption of Supercritical Carbon Dioxide at Smectite Mineral–Water Interfaces: Molecular Dynamics and Adaptive Biasing Force Simulation Studies

Sena

Krishnan

2018

J. Phys. Chem. C

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The microscopic understanding of uptake and retention of supercritical carbon dioxide by expandable layered aluminosilicate minerals is of central importance for large-scale geological sequestration of CO2. At the molecular scale, the interlayer charge-balancing cations (CBCs) play a crucial role in CO2 adsorption by these cost-effective and environmentally friendly materials. This article investigates the influence of CBCs on the structure, dynamics, and energetics of CO2–H2O mixtures nanoconfined in four different montmorillonites with different CBCs (Cs+, K+, Na+, and Ca2+) using molecular dynamics and enhanced sampling simulations. The results reveal that both CO2 and H2O coexist in a single layer at the center of the interlayer, that CO2 molecules orient parallel to the basal surface and form two-dimensional percolation paths that facilitate their lateral diffusion, and that the near-neighbor CO2 molecules preferentially adopt a distorted slipped-parallel geometry in all of these systems. The calculated activation barriers for CO2 and H2O to diffuse away from the first coordination shells of cations show that Cs+–CO2 and Ca2+–H2O affinities are relatively higher than those of the other cations. The residence times in the cation coordination shells, relative orientations, and diffusion constants of intercalates are also quantified. The presented results can be useful for rational design of engineered layered minerals with improved CO2 retention capacity.

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Section: ■ Results and Discussionsupporting

confidence: 85%

Section: ■ Introductionmentioning

confidence: 88%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Role of Cations in Adsorption of Supercritical Carbon Dioxide at Smectite Mineral–Water Interfaces: Molecular Dynamics and Adaptive Biasing Force Simulation Studies

Sena

Krishnan

2018

J. Phys. Chem. C

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“…At present, the main CO 2 separation technologies include chemical absorption, physical adsorption, cryogenic separation, and membrane separation. Materials having the potential to capture CO 2 such as activated carbons, zeolites, aqueous amine, nanosilicate clay minerals, metal–organic frameworks, liquid membranes, and hydrate slurries have been investigated. − These technologies all have their own disadvantages, such as an unfriendly environment, high energy consumption, high investment cost, and low separation capacity. For this reason, researchers are still working hard to explore new technologies.…”

Section: Introductionmentioning

confidence: 99%

Capturing Carbon Dioxide on the Wet SBA-15 Mesoporous Molecular Sieves with Different Surfactants

et al. 2020

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SBA-15 mesoporous molecular sieves were used as the adsorption medium to capture carbon dioxide by the gas hydrate method. First, it is confirmed that the synthesized SBA-15 material has a uniform pore size with the 77 K nitrogen adsorption− desorption isotherms and transmission electron microscopy analyses. Second, the effects of the capture of carbon dioxide on the SBA-15 material by adding different amounts of water were investigated. Each adsorption isotherm of the SBA-15 material with different presorbed water has a jump point, and the adsorption capacity of CO 2 increased with the increase of the water−sample ratio (R w , the mass ratio of the preadsorbed water and the dry SBA-15 material). At 2.5 MPa, the adsorption capacity of R w = 2.0 is 20.14 mmol/g and that of the dry material is 3.86 mmol/g. The optimal water−sample ratio was determined to be 2.0. The formation of carbon dioxide hydrate of the jump point on the wet SBA-15 is verified by the enthalpy of capturing carbon dioxide. Finally, the effects on carbon dioxide hydrate formation at the wet SBA-15 material with different surfactants [SDS, sodium dodecyl benzene sulfonate (SDBS), and polysorbate 80 (Tween 80)] were investigated. The results show that the promoting effects of different types of promoters increase first and then decrease with increasing concentration. The optimal concentrations of SDS, SDBS, and Tween 80 are 1000, 1500, and 1000 mg/L, respectively. The wet SBA-15 with 1500 mg/L SDBS has the best promotion effect among the three surface surfactants.

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“…Experimental studies on permeability measurements of clay, however, are limited with regard to the parameter spaces explored (e.g., porosity, water saturation, clay types, and surface chemistry) and are sensitive to minute artifacts as a result of the low permeability (Best & Katsube, 1995; Keller et al, 2013; Kwon et al, 2004). Therefore, microscale models are often used to explore the hydraulic properties of clay, such as discrete element method, Monte Carlo simulation, and molecular dynamics simulation (Bayesteh & Mirghasemi, 2015; Ebrahimi et al, 2014; Hu et al, 2018; Meyer et al, 2001; Sun et al, 2015). Most of these simulations assume that the clay surfaces are uniformly covered with several layers of water molecules, which is usually too ideal to be representative of the actual water distribution in the subsurface.…”

Section: Introductionmentioning

confidence: 99%

Pore‐Scale Study of Water Adsorption and Subsequent Methane Transport in Clay in the Presence of Wettability Heterogeneity

Prodanović

Landry

2020

Water Resources Research

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Clay minerals are abundant in shale, characterized by a lamellar structure and dimensions smaller than a micron, giving rise to nanometer-scale pore sizes and large specific surface area. They are commonly associated with water. However, the spatial distribution of the unsaturated water in clay is not very well understood, which significantly affects the subsequent shale gas flow capacity. Wettability heterogeneity in the presence of hydrocarbons further complicates the water distribution in clay. In this study, we use a 3-D lattice Boltzmann model to study water adsorption and condensation in a reconstructed clay microstructure based on broad-ion-beam scanning electron microscopy images. Three wettability conditions are considered including a water-wet case, a water-repellent case, and a mixed-wet case. The spatial distribution of the condensed liquid water phase is visualized, and the connectivity of the remaining open pore spaces is characterized. For the water-wet case, water preferentially condenses in the small and narrow pore spaces, while the water-repellent case reports the opposite trend. The mixed-wet case results in mixed behavior, and connectivity of the pore space is bound by the former two cases. We then study the subsequent methane flow capacity with the presence of water for these three cases, and the calculated methane relative permeability curves show a percolation threshold for the water-wet case, which is in good agreement with available experimental data in the literature measured on geosynthetic clay liners.

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Molecular modeling on transportation of CO 2 in montmorillonite: Diffusion and permeation

Cited by 9 publications

References 45 publications

Role of Cations in Adsorption of Supercritical Carbon Dioxide at Smectite Mineral–Water Interfaces: Molecular Dynamics and Adaptive Biasing Force Simulation Studies

Role of Cations in Adsorption of Supercritical Carbon Dioxide at Smectite Mineral–Water Interfaces: Molecular Dynamics and Adaptive Biasing Force Simulation Studies

Capturing Carbon Dioxide on the Wet SBA-15 Mesoporous Molecular Sieves with Different Surfactants

Pore‐Scale Study of Water Adsorption and Subsequent Methane Transport in Clay in the Presence of Wettability Heterogeneity

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