A molecular dynamics investigation into the adsorption behavior inside {001} kaolinite and {1014} calcite nano-scale channels: the case with confined hydrocarbon liquid, acid gases, and water

Fazelabdolabadi, Babak; Alizadeh-Mojarad, Aliasghar

doi:10.1007/s13204-017-0563-1

Cited by 34 publications

(20 citation statements)

References 71 publications

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“…After equilibrating the cell for 5 ns, the water molecules were arranged into two layers on the calcite surface as noted by the peak positions at 0.35 and 0.38 nm in Figure 3C. This specific arrangement of water molecules at calcite interfaces was noted experimentally and computationally (Fenter and Sturchio, 2004;Geissbühler et al, 2004;Argyris et al, 2008;Heberling et al, 2011;Ou et al, 2014;Keller et al, 2015;Fazelabdolabadi and Alizadeh-Mojarad, 2017). A significant reduction in the relative densities of CO 2 and CH 4 at the calcite interface is noted and compared to the case where a single layer of interfacial water is present.…”

Section: The Structure Of the Confined Fluidsmentioning

confidence: 63%

“…The governed density is 0.648 ± 0.013 kg/m 3 which is consistent with the experimental value which is about 0.656. Similarly, various forcefields such as EPM2 (Headen and Boek, 2010;Liu L. et al, 2015;Fazelabdolabadi and Alizadeh-Mojarad, 2017;Mohammed and Mansoori, 2018a,b,c), TraPPE (Javanbakht et al, 2015;Simoes Santos et al, 2018), and COMPASS (Liu B. et al, 2015;Liu et al, 2016;Fang et al, 2017) were used to model CO 2 and its behavior under bulk and confinement conditions. Various studies validated simulated properties such as diffusivity (Moultos et al, 2014(Moultos et al, , 2016 and solubility (Vlcek et al, 2011) of CO 2 in water using the EMP2 forcefield.…”

Section: Evaluation Of Forcefieldsmentioning

confidence: 99%

“…The chemistry of the solid interface has a significant impact on the diffusion and adsorption of different fluids (Schaef et al, 2013(Schaef et al, , 2015Lee et al, 2014Lee et al, , 2017Kadoura et al, 2016;Sun et al, 2016b;Fazelabdolabadi and Alizadeh-Mojarad, 2017;Gadikota et al, 2017). In addition to the chemistry of the solid interface, the pore size had a strong influence on the diffusivity of fluids.…”

Section: Introductionmentioning

confidence: 99%

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The Effect of Hydration on the Structure and Transport Properties of Confined Carbon Dioxide and Methane in Calcite Nanopores

Mohammed

Gadikota

2018

Front. Energy Res.

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With increasing interest in using or displacing confined water for CH 4 recovery or CO 2 storage in nanoporous environments, understanding the organization and diffusion of gases is confined water environments is essential. In this study, the effect of hydration on the structure and diffusivity of confined carbon dioxide (CO 2) and methane (CH 4) in 2 nm slit-shaped calcite nanopore was studied using classical molecular dynamics simulations. The absence of confined water and the effect of different water concentrations including one layer of confined water composed of 150 water molecules, 500 water molecules, and 1,296 water molecules that correspond to the density of bulk water of 1 g/cm 3 on the structural arrangement and diffusivity of confined CO 2 and CH 4 were investigated. Water molecules were found to influence the anisotropic distribution and mobility of confined CO 2 and CH 4 significantly by altering the structures of the adsorbed gas layers onto the calcite surfaces. The preferential adsorption of water on calcite surface over CO 2 and CH 4 resulted in the displacement of the adsorbed gas molecules toward the center of the pore. This water-induced displacement impacts the diffusivity of the confined gases by enabling transport through the center of the pore where there are fewer intermolecular collisions and less steric hindrance for transporting the molecules. Therefore, the diffusivity of CO 2 and CH 4 is higher in the presence of a single water layer as opposed to in pores without water. Energetic calculations showed that van der Waals and electrostatic interactions contributed to the affinity of CO 2 for calcite surfaces, while van der Waals interactions dominate CH 4 interactions with calcite and the surrounding water molecules. The anisotropic variations in the diffusivities of confined fluids emerge from changes in the organization of confined fluids and potential differences in the free energy distributions as a function of the orientation of the calcite surface. These findings suggest that any efforts to potentially engineer the nano-scale pore environment in calcite for enhanced gas recovery or storage will require us to consider the organization and anisotropic transport behaviors of confined fluids.

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Section: The Structure Of the Confined Fluidsmentioning

confidence: 63%

Section: Evaluation Of Forcefieldsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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The Effect of Hydration on the Structure and Transport Properties of Confined Carbon Dioxide and Methane in Calcite Nanopores

Mohammed

Gadikota

2018

Front. Energy Res.

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“…However, molecular simulations have been employed to investigate various other mineral surfaces for their interaction with ions due to their importance in geochemical processes. These include kaolinite (basal Al/Si surfaces and defect sites), montmorillonite, alumina (001) plane, quartz (101) plane, etc., which have shown widely varying tendencies for ion adsorption. ,− …”

Section: Resultsmentioning

confidence: 99%

Molecular Simulations of Feldspar Surfaces Interacting with Aqueous Inorganic Solutions: Interfacial Water/Ion Structure and Implications for Ice Nucleation

Kumar

Bertram

Patey

2021

ACS Earth Space Chem.

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Recent studies have established the superior ice-nucleating abilities of feldspars and the varying effects of inorganic solutes on their ice-nucleating abilities. However, little is known about the mechanism of ice nucleation by feldspar at the microscopic level as well as how the presence of ionic solutes might alter feldspar surfaces and hence influence ice nucleation. To explore these questions, we use molecular dynamics simulations to examine the interactions of monovalent cations (NH4 +, H3O+, Li+, K+, and Cs+) with the (001), (010), and (100) surfaces of potassium feldspar (microcline phase) at 300 K and the corresponding interfacial water structure in supercooled solutions (230 K). Both semi-rigid (only lattice K+ free to move) and fully flexible (all lattice atoms free to move) microcline slabs are considered. On simulation timescales, ion exchange between solution cations and lattice K+ is observed only for fully flexible slabs, where the release of K+ is facilitated by lattice vibrations. The exchange rates are strongly surface dependent. For both semi-rigid and flexible surfaces, the surface densities of adsorbed polyatomic cations are, in general, larger than those of the monoatomic spherical cations. We do not observe any sign of ice nucleation on pristine or NH4 +-adsorbed/exchanged microcline surfaces (both semi-rigid and flexible) at 230 K within the simulation timescales. This contrasts with the laboratory experiments and strongly suggests that simple, unreconstructed, planar surfaces are not responsible for the excellent ice-nucleating ability of potassium feldspar.

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“…On kaolinite surfaces, only a single layer is observed, in agreement with our previous studies. 21,22 Further from the nanopore walls, there is a pure bulklike water phase that has a constant water density.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

Surfactant-Controlled Mobility of Oil Droplets in Mineral Nanopores

Alizadehmojarad

Fazelabdolabadi²,

Vuković

2020

Langmuir

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Polymer flooding is one of the widely used enhanced oil recovery (EOR) methods. However, tuning polymer properties to achieve improved performance in porous mineral rocks of diverse oil reservoirs remains one of the challenges of EOR processes. Here, we use molecular dynamics (MD) simulations to examine decane/water mixtures with surfactant additives in calcite and kaolinite mineral nanopores and characterize surfactant properties associated with increased fluid mobility and improved wettability in planar and constricted nanopore geometries. Cetyltrimethylammonium chloride (CTAC) and sodium dodecyl sulfate (SDS) surfactants are found to modulate the contact angles of decane droplets and reduce the decane density on mineral surfaces. CTAC can enhance and unblock the flow of decane droplets through narrowing nanopores with constricted geometries while aiding in decane droplet shape deformation, whereas SDS leads to decane droplets stalling in front of constrictions in nanopores. We hypothesize that the inability of the cationic CTAC headgroup to form hydrogen bonds is one of the key factors leading to enhanced CTAC-coated decane flow through constricted nanopores. The obtained molecular view of equilibrium and dynamic properties of complex fluids typical of oil reservoirs can provide a basis for the future design of new molecules for EOR processes.

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A molecular dynamics investigation into the adsorption behavior inside {001} kaolinite and {1014} calcite nano-scale channels: the case with confined hydrocarbon liquid, acid gases, and water

Cited by 34 publications

References 71 publications

The Effect of Hydration on the Structure and Transport Properties of Confined Carbon Dioxide and Methane in Calcite Nanopores

The Effect of Hydration on the Structure and Transport Properties of Confined Carbon Dioxide and Methane in Calcite Nanopores

Molecular Simulations of Feldspar Surfaces Interacting with Aqueous Inorganic Solutions: Interfacial Water/Ion Structure and Implications for Ice Nucleation

Surfactant-Controlled Mobility of Oil Droplets in Mineral Nanopores

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