Wettability of different clay mineral surfaces in shale: Implications from molecular dynamics simulations

Shi, Kanyuan; Chen, Junqing; Pang, Xiongqi; Jiang, Fujie; Hui, Shasha; Zhao, Zhencheng; Chen, Di; Cong, Qi; Wang, Tong; Xiao, Huiyi; Yang, Xiaobin; Wang, Yuying

doi:10.1016/j.petsci.2023.02.001

Cited by 37 publications

(18 citation statements)

References 81 publications

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“…Consequently, this promotes a stronger contact between the water and the calcite, resulting in an enhanced water-wetting ability on the calcite surface. Other MDS investigations have also reported similar relationships between the wettability and temperature for graphene, 50 montmorillonite, 64 kaolinite, 64 and illite 64 systems.…”

Section: ■ Simulation Process Detailssupporting

confidence: 63%

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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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Section: ■ Simulation Process Detailssupporting

confidence: 63%

“…This result aligns with the findings presented by Shi et al, 2023. 64 45 which demonstrated a negative correlation between the shale attraction for water and its TOC content. This underscores the substantial impact that organic matter has on the behavior of water on the surface of shale.…”

Section: Effect Of Salinity On the Wettability Of Illitementioning

confidence: 98%

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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“…To further evaluate the impact of rock firing on the Bandera Gray and Bentheimer sandstones’ wettability, we measured the quantity of brine that was spontaneously and forcibly imbibed by the rock samples (Amott wettability measurements). This method is a popular technique used in industries to compare the wettability of different core plugs. − Generally, a strongly wet water system should have an Amott–Harvey index between 0.3 and 1 . The Amott Index for water for the fired Bandera Gray sandstone was very close to 1, and it increased from 0.82 to 0.90 as the temperature was increased from 700 to 1100 °C, confirming that the BG sample became increasingly water-wet due to rock burning (Figure ).…”

Section: Resultsmentioning

confidence: 84%

Influence of Rock Firing on the Wettability of Clay-Rich Sandstones

et al. 2023

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Rock firing is a conventional technique of core preparation to prevent clay swelling and fines migration in clay-rich rock; however, the influence of rock firing on the wetting behaviors and alterations of mineralogical compositions of clay-rich sandstones is not yet explicit. Thus, we assessed and compared the impacts of rock burning at two different temperatures (700 and 1100 °C) on the changes in wetting states of Bentheimer (BN) and clay-rich Bandera Gray (BG) sandstones through contact angle measurement, Amott wettability index determination, and thermogravimetric analysis (TGA). Results showed that rock firing makes the rocks more water-wet, but the clay-rich BG sandstone becomes significantly more water-wet than the quartz-dominated BN rock with increasing temperature. There was no change in rock porosity due to firing, but some clay remained, whereas some clays were transformed into other minerals after rock firing. Particularly, there were thermal transformations of clay to quartz and the disappearance of dolomite, chlorite, and clinochlore. Such transformation of these minerals into alkali metal oxide silicates dispersed on the rock matrix makes the surface more polar and enhances the interactions with water molecules, resulting in more water wettability for the BG sandstone. The study suggests that rock firing could change the clay-rich rock-wetting state into a more water-wet condition than the clay-poor or zero-clay sandstone samples; thus, the influence of rock burning on rock-wetting behavior should be considered to ensure an accurate prediction of the rock-wetting state due to rock burning. Moreover, burning at 1100 °C is recommended to achieve effective clay transformation and removal in clay-rich rock to prevent swelling, fines migration, and clay–fluid interactions.

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“…The MSD reflects the diffusion rate of particles and is a function of time. The greater the D , the greater the degree of molecular freedom in the system, and the less obvious the adsorption (Shi et al, 2022; Shi et al, 2023). The MSD changes of the water molecules on the surface of different minerals are shown in Figure 11.…”

Section: Discussionmentioning

confidence: 99%

“…Shi et al (2022) studied the wettability of water in carbon dioxide on the surface of graphene by MD simulation. Shi et al (2023) used the MD simulation method to explore the water wetting process on the surface of four clay minerals (montmorillonite, kaolinite, chlorite and illite) in the shale reservoir at the micro‐level, which made up for the lack of experimental means and effectively improved the evaluation technology of shale reservoir.…”

Section: Introductionmentioning

confidence: 99%

Molecular dynamics simulation of the surface wettability of typical minerals in shale

et al. 2023

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Nanoscale pores are an important storage space in shale petroleum reservoirs. Mineral surface wettability significantly affects the adsorption ability of a fluid, and it is of great significance for the efficient development of shale petroleum. Within a nanoscale pore, however, we cannot measure the contact angle through a conventional measuring method, so we used a molecular dynamics (MD) simulation method. A nanoscale ‘oil–water–rock’ wettability model was used to study the wettability of reservoir minerals with micropores. In this study, by means of MD simulation, the wettability models of different minerals (calcite, quartz and illite) and different liquid hydrocarbons (n‐hexane, toluene and acetic acid) were established, and then the temperature and pressure were changed to study the influence of mineral type, liquid hydrocarbon type, temperature and pressure on wettability. The results show that calcite has the strongest wettability of water in n‐hexane, followed by illite and quartz, and toluene has the strongest wettability of water on the surface of calcite minerals, followed by n‐hexane and acetic acid. In the temperature range of 313–378 K, the higher the temperature, the stronger the water wettability. In the pressure range of 5–20 MPa, the higher the pressure, the water wettability is stronger. By comparing the MD simulation results with the previous experimental results, similar wetting characteristics were obtained, which verified the reliability of the simulation results. This MD simulation method provides a new idea for the study of shale mineral wettability, which is of great significance for shale petroleum exploration.

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Wettability of different clay mineral surfaces in shale: Implications from molecular dynamics simulations

Cited by 37 publications

References 81 publications

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

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

Influence of Rock Firing on the Wettability of Clay-Rich Sandstones

Molecular dynamics simulation of the surface wettability of typical minerals in shale

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