Ion-specific interactions at calcite–brine interfaces: a nano-scale study of the surface charge development and preferential binding of polar hydrocarbons

Badizad, Mohammad Hasan; Koleini, Mohammad; Greenwell, H. Christopher; Ayatollahi, Shahab; Ghazanfari, Mohammad Hossein; Mohammadi, Mohsen

doi:10.1039/d0cp04828c

Cited by 14 publications

(9 citation statements)

References 71 publications

(72 reference statements)

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“…The RDF profiles given in Figure further confirm favoring carboxylate–sodium pairing near the calcite slab surface. Note that a special procedure ,, was adopted for calculating RDF profiles because of our atomic system not being spherically symmetric. To do so, RDF plots were obtained by counting and averaging pairs of particles within a semispherical cone space on the calcite surface.…”

Section: Resultsmentioning

confidence: 99%

“…Competitive affinity of different species (ions and dissolved organic compounds) for accumulating at an interface is of importance to many areas of surface science. , For instance, lab experiences have unanimously confirmed the ion-sensitive wettability response of carbonate rocks while treating at the same salinity level . In this regard, ion-engineered waterflooding has been applied as an effective technique for improving oil recovery from carbonate reservoirs. − In this operation, an electrolyte solution with modified ionic composition is injected into a candidate petroleum reservoir to enhance oil recovery through shifting naturally oil-loving rocks to a more water-wet state . Wettability modification of carbonate reservoirs in that process is known to be driven by the so-called potential-determining ions (Ca 2+ , Mg 2+ , and SO 4 2– ), which tend to facilitate the release of surface-active compounds of crude oil, mostly composed of carboxylic acids, from the pore walls …”

Section: Introductionmentioning

confidence: 99%

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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: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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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“…To remove such uncertainties, atomistic simulation affords strong capability for examining the contribution of ions to the interfacial characteristics of minerals with sub-nanoscale resolution. Simulations have revealed that ions can either act as mediating agents to develop hydrocarbon-calcite interactions 41 , 46 – 48 or efficiently screen the attachment of hydrocarbons onto the surface 42 , 49 . While calcite turns into weakly water-wet state in the former condition, water-favoring character of the surface is advanced upon the screening by ions.…”

Section: Introductionmentioning

confidence: 99%

Atomistic insight into salinity dependent preferential binding of polar aromatics to calcite/brine interface: implications to low salinity waterflooding

Koleini

Badizad

Mahani

et al. 2021

Sci Rep

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This paper resolve the salinity-dependent interactions of polar components of crude oil at calcite-brine interface in atomic resolution. Molecular dynamics simulations carried out on the present study showed that ordered water monolayers develop immediate to a calcite substrate in contact with a saline solution. Carboxylic compounds, herein represented by benzoic acid (BA), penetrate into those hydration layers and directly linking to the calcite surface. Through a mechanism termed screening effect, development of hydrogen bonding between –COOH functional groups of BA and carbonate groups is inhibited by formation of a positively-charged Na+ layer over CaCO3 surface. Contrary to the common perception, a sodium-depleted solution potentially intensifies surface adsorption of polar hydrocarbons onto carbonate substrates; thus, shifting wetting characteristic to hydrophobic condition. In the context of enhanced oil recovery, an ion-engineered waterflooding would be more effective than injecting a solely diluted saltwater.

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“…Then the calcite (1 0 4) surface was conducted the energy optimization and structure optimization, so as to obtain the stablest conformation, and fixed the calcite surface (1 0 4). The Ca atom and C atom were spatially constrained to avoid distortion or deformation of the slits walls, which was because of CaCO 3 thermodynamic and kinetic characteristics basis ( Badizad et al, 2020b ). 2) Build the corresponding supercell, and the vacuum layer thickness was 50 Å.…”

Section: Simulation Sectionmentioning

confidence: 99%

Study of the Adsorption Behavior of Surfactants on Carbonate Surface by Experiment and Molecular Dynamics Simulation

Hou

Lin

2022

Front. Chem.

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Surfactants adsorption onto carbonate reservoirs would cause surfactants concentrations decrease in surfactant flooding, which would decrease surfactant efficiency in practical applications of enhanced oil recovery (EOR) processes. Different surfactants could be classified as cationic surfactants, anionic surfactants, non-ionic surfactants according to the main charge, or be classified as chemical surfactant and bio-surfactant according to the surfactant origin. However, the research on different type surfactants adsorption on carbonate reservoirs surface differences was few. Therefore, five representative surfactants (CTAB, SDS, TX-100, sophorolipid, rhamonilipid) adsorption effect onto carbonate reservoirs surface was studied. Owing to the fact that the salinity and temperature in underground carbonate reservoirs were high during the EOR process, it is vital to study the salinity effect and temperature effect on surfactant adsorption. In this study, different surfactants species, temperature and salinity adsorption onto carbonate reservoirs were studied. The adsorption isotherms were fitted by Langmuir, Freundlich, Temkin and Linear models, and the first three models fitting effect were good. The results showed that cationic surfactants adsorption quantity was higher than anionic surfactants, and the non-ionic surfactants adsorption quantity was the lowest. When the temperature increased, the surfactants adsorption would decrease, because the adsorption process was exothermic process, and increasing temperature would inhibit the adsorption. The higher salinity would increase surfactants adsorption because higher salinity could compress electric double layer. In order to decrease surfactants adsorption, SiO2 nanoparticles and TiO2 nanoparticles were added to surfactants solutions, and then surfactants could adsorb onto nanoparticles surface, then the steric hindrance between surfactant molecules would increase, which could decrease surfactants adsorption. Contact angle results indicated that surfactants adsorption made the carbonate reservoir wettability alteration. In the end, surfactants (with or without SiO2 nanoparticles) adsorption onto carbonate reservoirs mechanism were studied by molecular dynamics simulation. The simulation results indicated that the surfactants molecules could adsorb onto SiO2 nanoparticles surface, and then the surfactants adsorption quantity onto carbonate rocks would decrease, which was in accordance with the experiments results.

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Ion-specific interactions at calcite–brine interfaces: a nano-scale study of the surface charge development and preferential binding of polar hydrocarbons

Abstract: This research provides an atomic-level insight into the synergic contribution of mono- and divalent ions to interfacial characteristics of calcite surface exposed to electrolyte solution containing organic compounds. The emphasis...

Cited by 14 publications

References 71 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

Atomistic insight into salinity dependent preferential binding of polar aromatics to calcite/brine interface: implications to low salinity waterflooding

Study of the Adsorption Behavior of Surfactants on Carbonate Surface by Experiment and Molecular Dynamics Simulation

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