CO<sub>2</sub>Adsorption Isotherm on Modified Calcite, Quartz, and Kaolinite Surfaces: Surface Energy Analysis

Tabrizy, Vahid Alipour; Hamouda, Aly A.; Soubeyrand-Lenoir, Estelle; Denoyel, Renaud

doi:10.1080/10916466.2011.586962

Cited by 9 publications

(6 citation statements)

References 13 publications

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“…The absolute adsorption isotherms of CO 2 as a single component in SNPs with different surfaces are shown in Figure ; it is found that the adsorption capacity of CO 2 is stronger than CH 4 in SNPs with different surfaces, which is also in agreement with our previous works that CO 2 has stronger adsorption in various nanopores in comparison with CH 4 . − From Figure , it can also be found that the CO 2 molecules have more intense adsorption process at the initial low pressures in the SNPs with the calcite surface (Figure b,c), which might be attributed to the strong adsorption interactions between the CO 2 molecules and the calcite surface …”

Section: Resultssupporting

confidence: 86%

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Effects of Surface Composition on the Microbehaviors of CH₄ and CO₂ in Slit-Nanopores: A Simulation Exploration

Sun

Zhao

et al. 2017

ACS Omega

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Molecular dynamics simulation studies were employed to investigate the microscopic behaviors of CH 4 and CO 2 molecules in slit-nanopores (SNPs) with various surfaces and different compositions. Three kinds of SNPs were constructed by a pair-wise combination of graphene, silica, and the calcite surface. The grand canonical Monte Carlo and molecular dynamics simulation methods were used to investigate the adsorption and self-diffusion of the gases in the nanopores. It is found that in all three cases, the CH 4 molecules prefer to adsorb onto the graphene surface, whereas the CO 2 molecules prefer to adsorb onto the calcite surface. The adsorption intensity of gases adsorbed onto various surfaces, the adsorption distances, along with the details of adsorption orientations of CH 4 and CO 2 molecules on various surfaces are calculated. The surface characteristics, such as surface roughness and charge distribution, are analyzed to help understand the microscopic adsorption behaviors of the gases on the specific surface. It was found that competitive adsorptions of CO 2 over CH 4 broadly occurred, especially in the SNPs containing calcite, because of the strong adsorption interactions between the CO 2 molecules and the calcite surface. This work provides the microbehaviors of CH 4 and CO 2 in SNPs with various surfaces in different compositions to provide useful guidance for better understanding about the microstate of gases in complex nanoporous shale formation and to give out useful guidance for enhancing shale gas recovery by injecting CO 2 .

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Section: Resultssupporting

confidence: 86%

“…30−34 From Figure 5, it can also be found that the CO 2 molecules have more intense adsorption process at the initial low pressures in the SNPs with the calcite surface (Figure 5b,c), which might be attributed to the strong adsorption interactions between the CO 2 molecules and the calcite surface. 35…”

Section: Resultsmentioning

confidence: 99%

Effects of Surface Composition on the Microbehaviors of CH₄ and CO₂ in Slit-Nanopores: A Simulation Exploration

Sun

Zhao

et al. 2017

ACS Omega

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“…The calculated results are listed in Table . Our calculated E ad is −51.04 kJ/mol for the system of CO 2 adsorbed on calcite(10.4), which is very close to the previous experimental study (52–67 kJ/mol) . So, our calculation results are accurate and reasonable.…”

Section: Results and Discussionsupporting

confidence: 88%

Comparison of CH₄ and CO₂ Adsorptions onto Calcite(10.4), Aragonite(011)Ca, and Vaterite(010)CO₃ Surfaces: An MD and DFT Investigation

Zhang

Zhao

et al. 2020

ACS Omega

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The interaction between greenhouse gases (such as CH 4 and CO 2 ) and carbonate rocks has a significant impact on carbon transfer among different geochemical reservoirs. Moreover, CH 4 and CO 2 gases usually associate with oil and natural gas reserves, and their adsorption onto sedimentary rocks may influence the exploitation of fossil fuels. By employing the molecular dynamics (MD) and density functional theory (DFT) methods, the adsorptions of CH 4 and CO 2 onto three different CaCO 3 polymorphs (i.e., calcite(10.4), aragonite(011)Ca, and vaterite(010)CO 3 ) are compared in the present work. The calculated adsorption energies (E ad ) are always negative for the three substrates, which indicates that their adsorptions are exothermic processes and spontaneous in thermodynamics. The E ad of CO 2 is much more negative, which suggests that the CO 2 adsorption will form stronger interfacial binding compared with the CH 4 adsorption. The adsorption precedence of CH 4 on the three surfaces is aragonite(011)Ca > vaterite(010)CO 3 > calcite(10.4), while for CO 2 , the sequence is vaterite(010)CO 3 > aragonite(011)Ca > calcite(10.4). Combining with the interfacial atomic configuration analysis, the Mulliken atomic charge distribution and overlap bond population are discussed. The results demonstrate that the adsorption of CH 4 is physisorption and that its interfacial interaction mainly comes from the electrostatic effects between H in CH 4 and O in CO 3 2− , while the CO 2 adsorption is chemisorption and the interfacial binding effect is mainly contributed by the bonds between O in CO 2 and Ca 2+ and the electrostatic interaction between C in CO 2 and O in CO 3 2− .

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“…Sorption may also immobilize solute species in the fractured rocks (Cvetkovic et al, 1999;Neretnieks, 1980). The capacity to adsorb CO 2 has been studied by different authors (Alipour Tabrizy et al, 2013;Fujii et al, 2010;Heller & Zoback, 2014;Santschi & Rossi, 2006). By formation of an intermediate species Ca (OH)(HCO 3 ), dissolved CO 2 absorbs onto calcite mineral surfaces (Santschi & Rossi, 2006).…”

Section: Water Resources Researchmentioning

confidence: 99%

Convective‐Reactive CO₂ Dissolution in Aquifers With Mass Transfer With Immobile Water

Babaei

Islam

2018

Water Resources Research

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The objective of this paper is to study the impact of immobile water, its fraction, and its mass transfer with the flowing region on efficiency of CO2 dissolution in aquifers with an immobile water zone. A continuum scale code is developed with underlying assumptions of spatially homogeneous and temporally invariable partitioning fraction of the porous media, first‐order mass transfer between the mobile and immobile zones, and simplified reaction of CO2 aqueous solution with calcium carbonate rock. Using ranges of values for Damköhler number (Da), fraction of the total pore volume, and mass transfer coefficient rate (α), 96 simulations are conducted. It is shown that due to a lower intensity of reaction in the mobile region, intermediate values of α serve as a threshold below which the mass transfer coefficient is not affecting the overall CO2 storage and above which overall CO2 storage increases as a function of mass transfer coefficient. Additionally, we found that (i) when α is high and geochemistry is intensive (high Da), the overall CO2 storage decreases with increase in fraction of mobile water. This is because CO2 storage through consumption of rock in immobile water with higher geochemistry is reduced. (ii) When α is high but Da is low, the system is effectively a single porosity medium with no chemistry‐influenced discrimination between mobile and immobile zones, and therefore, overall CO2 storage increases with fraction of mobile water. (iii) When α is low, the magnitude of Da does not influence the overall CO2 storage.

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CO₂Adsorption Isotherm on Modified Calcite, Quartz, and Kaolinite Surfaces: Surface Energy Analysis

Cited by 9 publications

References 13 publications

Effects of Surface Composition on the Microbehaviors of CH₄ and CO₂ in Slit-Nanopores: A Simulation Exploration

Effects of Surface Composition on the Microbehaviors of CH₄ and CO₂ in Slit-Nanopores: A Simulation Exploration

Comparison of CH₄ and CO₂ Adsorptions onto Calcite(10.4), Aragonite(011)Ca, and Vaterite(010)CO₃ Surfaces: An MD and DFT Investigation

Convective‐Reactive CO₂ Dissolution in Aquifers With Mass Transfer With Immobile Water

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CO2Adsorption Isotherm on Modified Calcite, Quartz, and Kaolinite Surfaces: Surface Energy Analysis

Cited by 9 publications

References 13 publications

Effects of Surface Composition on the Microbehaviors of CH4 and CO2 in Slit-Nanopores: A Simulation Exploration

Effects of Surface Composition on the Microbehaviors of CH4 and CO2 in Slit-Nanopores: A Simulation Exploration

Comparison of CH4 and CO2 Adsorptions onto Calcite(10.4), Aragonite(011)Ca, and Vaterite(010)CO3 Surfaces: An MD and DFT Investigation

Convective‐Reactive CO2 Dissolution in Aquifers With Mass Transfer With Immobile Water

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CO₂Adsorption Isotherm on Modified Calcite, Quartz, and Kaolinite Surfaces: Surface Energy Analysis

Effects of Surface Composition on the Microbehaviors of CH₄ and CO₂ in Slit-Nanopores: A Simulation Exploration

Effects of Surface Composition on the Microbehaviors of CH₄ and CO₂ in Slit-Nanopores: A Simulation Exploration

Comparison of CH₄ and CO₂ Adsorptions onto Calcite(10.4), Aragonite(011)Ca, and Vaterite(010)CO₃ Surfaces: An MD and DFT Investigation

Convective‐Reactive CO₂ Dissolution in Aquifers With Mass Transfer With Immobile Water