Mechanism of wettability alteration of the calcite {101̄4} surface

Li, Huifang; Vovusha, Hakkim; Sharma, Sitansh; Singh, Nirpendra; Schwingenschlögl, Udo

doi:10.1039/d0cp01715a

Cited by 20 publications

(17 citation statements)

References 43 publications

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“…Consistent with former investigations, 23,67 the importance of the positively charged Na + layer developed over a calcite plane as preferential adsorption sites for attracting anions and carboxylate head groups and binding them to the surface has also been observed in the present study. It should be emphasized that adsorption and localization of sodium cations on the CaCO 3 surface are in agreement with the nanoscopic experimental study by Ricci et al, who directly visualized the residence of Na + cations immediate to a calcite−solution interface.…”

Section: ■ Discussionsupporting

confidence: 93%

Atomistic Insight into the Behavior of Ions at an Oil-Bearing Hydrated Calcite Surface: Implication to Ion-Engineered Waterflooding

et al. 2021

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This research provides an atomistic picture of the role of ions in modulating the microstructural features of an oil-contaminated calcite surface. This is of crucial importance for the rational design of ion-engineered waterflooding, a promising technique for enhancing oil recovery from carbonate reservoirs. Inspired by a conventional lab-scale procedure, an integrated series of molecular dynamics (MD) simulations were carried out to resolve the relative contribution of the major ionic constituent of natural brines (i.e., Na+, Cl–, Mg2+, Ca2+, and SO4 2–) when soaking an oil-bearing calcite surface in different electrolyte solutions of same salinity, namely, CaCl2, MgCl2, Na2SO4, MgSO4, and deionized water (DW). In all cases, we observed the gradual detachment of polar oil molecules (mimicked by decanoate) already paired to Na+ cations, covering the calcite substrate in such a way that carboxylate groups were in contact with the treating solution. The appearance of such a negatively charged interface in conjunction with the bare calcite/brine surface is a likely nanometric source for the disparity of surface characteristics of oil-bearing rocks reported in the literature. The MD results showed the affinity of divalent cations (Ca2+ or Mg2+) for pairing with negatively charged carboxylate functional groups, thereby facilitating desorption of decanoates. Having a compact solvation shell, Mg2+ was not as effective as Ca2+ cations; however, its performance was enhanced in the presence of sulfate anions. We further figured out the tendency of SO4 2– anions to shielding Na+ sites over the calcite surface, thus limiting the chance of readsorption of carboxylate compounds. Consistent with lab experiences, sulfate was found to assist the access of magnesium cations to the calcite surface as well. Altogether, the present results provide us with a molecular-level validation for the well-known multicomponent ion exchange mechanism proposed for the wettability alteration of carbonate rocks through enriching the divalent ionic content of the injection brine solution.

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Section: ■ Discussionsupporting

confidence: 93%

Atomistic Insight into the Behavior of Ions at an Oil-Bearing Hydrated Calcite Surface: Implication to Ion-Engineered Waterflooding

et al. 2021

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“…In the literature, the adsorption of the water layer on calcite is characterized by two well-ordered water layers using the same force field and TIP3P water model. 32 The authors found that the two ordered water layers were located at 0.23 and 0.34 nm from the rock surface, which agrees with the experimental data 61 and other MD simulations. 36,62 These simulations were carried out in a NPT thermodynamics ensemble, under high temperature and pressure conditions (T = 363 K, P = 206 bar).…”

Section: ■ Results and Discussionsupporting

confidence: 79%

“…Li et al 32 examined the interaction of the monovalent and divalent ions with the calcite surface using ab initio and MD simulations. The authors reported the formation of two water hydration layers on the calcite surface that can only be penetrated by the monovalent (Na + and Cl − ) ions due to their hydration instability, while divalent cations (Ca 2+ and Mg 2+ ) could not penetrate the water layer due to their high dehydration-free energies thus remain in the bulk solution.…”

Section: ■ Introductionmentioning

confidence: 99%

Calcite–Brine Interface and Its Implications in Oilfield Applications: Insights from Zeta Potential Experiments and Molecular Dynamics Simulations

et al. 2022

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Carbonate reservoirs are made up of predominantly calcite and dolomite minerals and hold significant hydrocarbon reserves globally. However, the production from carbonate reservoirs is limited due to their wettability, which controls the production and fluid distribution. To develop efficient strategies for producing from these formations, it is necessary to understand the underlining mechanisms of carbonate rock wettability. We believe that understanding the native state of the rock mineral in the reservoir environment and how oilfield operations affect the wetting state of minerals is critical to demystifying the change in carbonate rock wettability. Thus, this study extends the understanding of the surface charge development of calcite minerals and provides useful insight into the mineral's surface charge development. Zeta potential measurements and molecular dynamics (MD) simulations of calcite in different fluids of varying composition and salinity were investigated. We have considered both the mixed brine (seawater and reservoir water) and individual salt brine (i.e., NaCl, MgCl 2 , and CaCl 2 ). The results show that the calcite mineral surface charge is controlled by the composition and salinity of the surrounding fluids. Indeed, we found that monovalent ions have dominant contributions to the total calcite surface charge. The adsorptions of Na + and Cl − shape the stern layer structure in the first two calcite hydration monolayers. We found that the interplay between the calcite surface affinity to the brine ions and the hydration-free energies are the two critical parameters shaping the final mineral surface charge. We believe that our study provides essential atomic insights into the calcite−brine interfaces and how ions interact with the surface to control the surface charge, which are vital to the quest for wettability control.

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“…[46] MD can be used to understand the interaction between different distillate/ heavy oil/asphalt and surfactants and is widely used to reveal the wettability changes of reservoir rocks at molecular scale. [47] Moreover, MD simulation can also study the influence of the polar head and hydrophobic tail structure of surfactant on dynamic contact change. [48] The MD simulation is developed based on the interaction between atomic force and atomic force field.…”

Section: Research On Stable Foammentioning

confidence: 99%

A Review of High‐Temperature Foam for Improving Steam Flooding Effect: Mechanism and Application of Foam

Zhao

Wang

et al. 2022

Energy Tech

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With the exploitation of light oil approaching saturation, the exploitation of heavy oil is of particular importance. Thermal recovery technology is typically used in heavy oil recovery, such as steam flooding (SF), steam‐assisted gravity drainage, and cyclic steam stimulation. However, SF technology brings problems such as gravity overlap, viscous fingering, and channeling, reducing the sweep efficiency and oil recovery efficiency. Some studies have proposed that foam and steam should be injected into the reservoir together to plug, turn, and reduce viscosity. Heavy oil production occurs mostly under high‐temperature conditions, which require that the foaming agents have good foaming ability in this environment. The generated foam should have good stability. Meanwhile, the mechanism of steam foam enhancing oil recovery (EOR) also changes. Therefore, the research on the mechanism and application of steam foam technology is discussed. First, the basic theory of foam is introduced, and the research on the mechanism of steam foam EOR is discussed. Second, the application of steam foam in the laboratory and the field is summarized. Finally, the full text is summarized and some prospects are made, to provide some help for future research.

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Mechanism of wettability alteration of the calcite {101̄4} surface

Abstract: We propose that formation of Na+ hydrates plays an important role in the wettability alteration of the calcite {101̄4} surface.

Cited by 20 publications

References 43 publications

Atomistic Insight into the Behavior of Ions at an Oil-Bearing Hydrated Calcite Surface: Implication to Ion-Engineered Waterflooding

Atomistic Insight into the Behavior of Ions at an Oil-Bearing Hydrated Calcite Surface: Implication to Ion-Engineered Waterflooding

Calcite–Brine Interface and Its Implications in Oilfield Applications: Insights from Zeta Potential Experiments and Molecular Dynamics Simulations

A Review of High‐Temperature Foam for Improving Steam Flooding Effect: Mechanism and Application of Foam

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