Molecular Dynamics Simulation and Experimental Studies of the Wettability Behaviors of Shales

Xiong, Jian; Tang, Jiaguang; Zhou, Xue; Liu, Xiangjun; Liang, Lixi; Hou, Lianlang

doi:10.1021/acs.energyfuels.1c04346

Cited by 13 publications

(5 citation statements)

References 57 publications

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“…Nevertheless, it can also be concluded that montmorillonite 2 is hydrophobic according to the evolution of R . On the whole, the obtained contact angles of the selected minerals in this work are all within a reasonable range with those obtained in previous studies (see Table S3 in the SI). − ,,,,− …”

Section: Resultssupporting

confidence: 87%

Molecular Origin of Wetting Characteristics on Mineral Surfaces

Hubao

Yang

et al. 2023

Langmuir

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Accurate determination of the wetting characteristics on mineral surfaces is critical for many natural processes and industrial applications where multiphase flow in porous media is involved. The wetting behaviors on mineral surfaces are controlled by water–mineral interactions, giving rise to various wetting characteristics, including contact line advancement, formation of precursor films, etc. However, a fundamental understanding of wetting characteristics on different mineral surfaces is still lacking at the molecular level. Here, utilizing a comprehensive set of molecular dynamics simulations, we investigate the wetting characteristics of water on various mineral surfaces and obtain the corresponding water–mineral interaction properties (including the areal density of water–mineral interaction energy and the work of adhesion of the water–mineral interface), mineral wettability, and structural and diffusion properties of water molecules near the surface. We show that the diffusion properties of water molecules on mineral surfaces play an important role in wetting characteristics. We find that the contact line tends to advance forward in the jumping mode or the rolling mode during the wetting process, which depends on the diffusion capacity of the water molecules on mineral surfaces. The corresponding evolution of the solid–liquid friction coefficient during dynamic spreading is also analyzed. We further demonstrate the strong impact of isomorphic substitution and charge-balancing counterions on wetting characteristics on the surfaces of clay minerals. It is shown that the introduction of charge-balancing counterions can shift the mineral surface from strongly hydrophilic to strongly hydrophobic and lead to completely different wetting characteristics. Our results provide a clearer picture of the molecular underpinnings in mineral wetting phenomena and deepen the understanding of the control of water–mineral interactions on the wetting properties.

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Section: Resultssupporting

confidence: 87%

Molecular Origin of Wetting Characteristics on Mineral Surfaces

Hubao

Yang

et al. 2023

Langmuir

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“…Considering that the clay within shale can contain up to 75% illite mineral, the clay portion of the shale rock in the developed simulation model is represented entirely by illite. 70 Even though other clay components may also be found in shale rocks, incorporating every type of clay in the shale model may become highly computationally costly. Consequently, the entire clay component of shale was represented in this study by illite.…”

Section: ■ Models and Validationmentioning

confidence: 99%

“…The present investigation involves the development of a simulation model for shale rock through the integration of illite clay minerals and kerogen. Considering that the clay within shale can contain up to 75% illite mineral, the clay portion of the shale rock in the developed simulation model is represented entirely by illite . Even though other clay components may also be found in shale rocks, incorporating every type of clay in the shale model may become highly computationally costly.…”

Section: Models and Validationmentioning

confidence: 99%

Molecular Dynamics Perspective of Illite Wettability in Induced Acidic Conditions during Supercritical and Subcritical Carbon Dioxide Sequestration in Deep Saline Aquifers

Ali,

Negash,

Ridha

et al. 2024

Energy Fuels

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Wettability plays a vital role in evaluating the structural integrity of caprock, typically shale, during the implementation of geological carbon storage (GCS). There have been limited investigations of the wettability of clay minerals, which is common in shale formations, especially concerning carbon dioxide (CO 2 ) injection into saline aquifers. Furthermore, the consequence of CO 2 dissolution in aquifer brine, resulting in acidic conditions, on the wettability of clay−CO 2 −brine systems has not been thoroughly investigated. This study utilizes molecular dynamic modeling to investigate the wettability of the illite−CO 2 −brine system under conditions corresponding to a typical deep saline aquifer. The wettability has been studied through the measurement of the water contact angle, adopting the microscopic wetting technique. In addition, the wettability has been further examined qualitatively by the analysis of relative concentration and radial distribution function. A comparative analysis was also carried out to assess the findings of this study in relation to applicable literature data. The results of this study suggested that illite's wettability shifts from hydrophilic to hydrophobic under induced acidic conditions, irrespective of the brine's salinity and the type of CO 2 injection (either supercritical or subcritical). The water contact angle increased considerably from 44°in nonacidic conditions at 5 MPa and 333 K to 80°in acidic conditions at 10 MPa and 333 K. Furthermore, the competitive microscopic distribution revealed that acidic conditions facilitate the adsorption of CO 2 onto illite. The results also showed that acidic conditions have a greater impact on the wettability alteration under supercritical conditions as opposed to subcritical conditions. In addition to the acidic conditions, the water wettability of the illite−CO 2 −brine system is significantly reduced by elevated pressure, increased brine salinity, and a higher level of organic content in the rock. This work is expected to contribute to a better understanding of the wettability characteristics of caprocks in various geo-storage scenarios.

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“…The ions on the charged surface of clay minerals form a charged layer with water molecules, resulting in a net charge on the clay minerals. When two charged clay minerals approach each other, the electrostatic force between them causes them to attract and aggregate together [43,44]. As depth and compression increases, clay minerals are deformed and bent under pressure.…”

Section: Effect Of Mechanical Compaction On Clay-related Poresmentioning

confidence: 99%

Geochemical and Microstructural Characteristics of Clay Minerals and Their Effects on the Pore Structure of Coal-Measure Shale: A Case Study in Qinshui Basin, China

Kong

Liang³

et al. 2023

Energies

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As the essential component of shale, clay minerals have a vital influence on the pore structure and the gas content of reservoirs. To investigate the compositional characteristics of coal-measure shale and its effects on pore structure, a total of thirteen Taiyuan formation shale samples were collected from the Qinshui Basin and were analyzed using a combination of X-ray diffraction analysis, X-ray fluorescence spectrometry, Fourier transform infrared spectroscopy (FE-SEM), polarized optical microscopy, and field emission scanning electron microscopy. The results show that the principal minerals of the samples are quartz, kaolinite, and illite. Most of the kaolinite was an original terrigenous detrital material with low crystallinity and a low degree of ordering, whereas the illite was mainly composed of 1Md resulting from diagenesis. Clay minerals developed slits, irregularly-shaped or multisized pores during diagenesis, which can be classed into interlayered pores, intergranular pores, and microfractures. Eight micro-morphological forms of clay minerals were summarized based on FE-SEM observations, such as compacted, parallel, bent, tilted, mutually supporting structures, etc., which are mainly formed by the mechanical compaction of clay minerals with different sizes, shapes, and contact relationships. The diversity and complexity of the micro-morphological forms of clay minerals contribute to the strong heterogeneity, low porosity and high permeability anisotropy of shale.

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Molecular Dynamics Simulation and Experimental Studies of the Wettability Behaviors of Shales

Cited by 13 publications

References 57 publications

Molecular Origin of Wetting Characteristics on Mineral Surfaces

Molecular Origin of Wetting Characteristics on Mineral Surfaces

Molecular Dynamics Perspective of Illite Wettability in Induced Acidic Conditions during Supercritical and Subcritical Carbon Dioxide Sequestration in Deep Saline Aquifers

Geochemical and Microstructural Characteristics of Clay Minerals and Their Effects on the Pore Structure of Coal-Measure Shale: A Case Study in Qinshui Basin, China

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