Crystal face dependent wettability of α-quartz: Elucidation by time-of-flight secondary ion mass spectrometry techniques combined with molecular dynamics

Deng, Yajun; Wu, Qianhong; Li, Zhenchao; Huang, Xing; Rao, Shihang; Liang, Yongri; Lu, Hailong

doi:10.1016/j.jcis.2021.09.047

Cited by 22 publications

(13 citation statements)

References 77 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%

“…Wetting characteristics on mineral surfaces is of great importance to numerous natural processes and industrial applications such as migration of heavy metal cations and nuclides, geological storage of carbon dioxide, and recovery of hydrocarbons. − It is widely accepted that wettability, an important wetting characteristic, determines the fate of water on mineral surfaces. To date, a number of methods have been used to characterize the wettability of minerals, such as contact angle measurement, flotation test, and spontaneous imbibition, where equilibrium contact angle (θ E ) is the most direct metric to characterize mineral wettability. − Specifically, if θ E < 90°, the mineral is classified as hydrophilic, and when θ E > 90°, the mineral is hydrophobic. However, the determination of intrinsic mineral wettability is still subject to significant variability and uncertainty.…”

Section: Introductionmentioning

confidence: 99%

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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%

Section: Introductionmentioning

confidence: 99%

Molecular Origin of Wetting Characteristics on Mineral Surfaces

Hubao

Yang

et al. 2023

Langmuir

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“…43 Recently, the wettability of different αquartz surfaces is investigated by molecular simulations and contact angle measurements, revealing that the surfaces are completely water-wet. 15,16 However, the influence of ions on the wettability of different surfaces has not yet been investigated. Musso et al demonstrate that different quartz surfaces have different surface−adsorbate (NH 3 ) energy, 39 and this difference in adsorption can result in distinct wettability states and water film structures.…”

Section: ■ Introductionmentioning

confidence: 99%

“…Wettability and interfacial structures have been extensively investigated for quartz/silica surfaces. The contact angle at the quartz/silica surface, a quantitative measure of wettability, has been reported by numerous authors. − Contact angles vary from strongly water-wet to intermediate-wet under certain conditions . Contact angle measurements pose various challenges: errors are associated with experimental procedures (pre-equilibration time and length-scale of measurements), surface roughness, and contamination.…”

Section: Introductionmentioning

confidence: 99%

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Water Film Structure and Wettability of Different Quartz Surfaces: Hydrogen Bonding Across Various Cutting Planes

Kobayashi,

Firoozabadi

2024

Langmuir

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Quartz is ubiquitous in subsurface formations. The crystal faces have different atomic arrangements. Knowledge of the molecular structures on the surface of quartz is key in many processes. Molecular dynamics simulations are conducted to investigate the atomic arrangement effect on the water film structure, ion adsorption, and wettability at three different α-quartz surfaces. The interfacial structures depend on the quartz surface. Intrasurface hydrogen bonding between surface silanols differs in the α-quartz surface. At the (0001) surface, the OH density is 9.58 nm −2 , consisting of Q 2 units with two hydroxyl groups per silicone atom. At the (101̅ 0)-β surface, the OH density is 7.54 nm −2 , consisting of Q 3 units with one hydroxyl group per silicone atom; there is significant intrasurface hydrogen bonding. At the (101̅ 0)-α surface, the OH density is 7.54 nm −2 , consisting of Q 2 units; however, there is little intrasurface hydrogen bonding. The intrasurface hydrogen bonding results in the exposure of hydrogen-bond acceptors to the aqueous phase, causing water molecules to have an H-up (hydrogen toward surface) orientation. This orientation can be found at the (0001) and (101̅ 0)-β surfaces; it is related to the degree of ordering at the surface. The ordering at the (0001) and (101̅ 0)-β surfaces is higher than that at the (101̅ 0)-α surface. In aqueous systems with ions, cation adsorption is the most dominant at the (0001) surface due to the largest surface density of the intrasurface hydrogen bonding, providing interaction sites for cations to be adsorbed. We observe a pronounced decrease in water film thickness from the ions at the (0001) surface only, likely due to significant cation adsorption. In this work, we demonstrate that the hydrogen-bond network, which varies from the plane cut, affects the water film structure and ion adsorption. The contact is nearly zero despite the changes in the film thickness and molecular structure at the temperature of 318 K.

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