A Deep Look into the Dynamics of Saltwater Imbibition in a Calcite Nanochannel: Temperature Impacts Capillarity Regimes

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

doi:10.1021/acs.langmuir.0c00437

Cited by 14 publications

(21 citation statements)

References 67 publications

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“…Also, note that we expect a stable calcite/water interface during conventional MD experience because of limited accessible time (a few nanoseconds) and very low solubility of CaCO 3 mineral. 37 AFM survey by Ricci et al also supports the uniformity of a nanosized calcite surface in contact with an aqueous solution. 38 Afterward, the water molecules and accompanying ions were excluded from the fluid phase to leave a 1 nm thick brine film over the calcite substrate (Figure 1(2)).…”

Section: ■ Simulation Methodologymentioning

confidence: 81%

“…As shown in Figure (1), the space above the calcite surface was filled with a 6 nm thick NaCl solution of 3.0 mol·dm –3 salinity (i.e., ∼175 000 ppm), and the resulting system was then equilibrated at 300.0 K (corresponding to the normal laboratory conditions) for 20.0 ns. It was learned from our previous publications that sodium cations are necessary for adsorption of negatively charged oil compounds, typically carboxylates, on a hydrated calcite surface, i.e., no surface adsorption will happen for ultrapure water in contact with a calcite slab. Also, note that we expect a stable calcite/water interface during conventional MD experience because of limited accessible time (a few nanoseconds) and very low solubility of CaCO 3 mineral .…”

Section: Simulation Methodologymentioning

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: ■ Simulation Methodologymentioning

confidence: 81%

Section: Simulation Methodologymentioning

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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“…Before oil migration into the pores of rocks, the surface of reservoirs has been wetted by high salinity brine, termed as formation water 12 , 13 . Since the last two decades, laboratory and field experiences have proven the effectiveness of applying low salinity waterflooding (LSW), controlled/engineered salinity waterflooding and smart water techniques in order to improve oil recovery from carbonate rocks 14 – 19 .…”

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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“…Due to the fact that the enhanced oil recovery was conducted at reservoir environment, therefore the temperature effect on surfactants adsorption was studied ( Badizad et al, 2020 ). Figure 2 showed the different isotherm models fit for adsorption of five surfactants on calcite at different temperatures were shown in Supplementary Figures S3–S7 ; Supplementary Tables S2–S6 .…”

Section: Resultsmentioning

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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A Deep Look into the Dynamics of Saltwater Imbibition in a Calcite Nanochannel: Temperature Impacts Capillarity Regimes

Cited by 14 publications

References 67 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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