CH4 and CO2 adsorption-induced deformation of carbon slit pores with implications for CO2 sequestration and enhanced CH4 recovery

Diao, Rui; Zhang, Hongyang; Zhao, Dongyuan; Li, Shi

doi:10.1016/j.jcou.2019.03.018

Cited by 15 publications

(13 citation statements)

References 52 publications

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“…It is observed in Figure that the adsorbate loading shows a steep increase at low pressure before reaching a plateau. This trend follows the typical type I adsorption isotherm, which has been reported in experimental studies for carbonaceous materials. , Our results are comparable to the adsorption isotherms at 298 K in previous studies, ,, validating our simulation model for the study of deformation. As expected, the adsorbate loading at a given pressure decreases when the solid density or affinity is reduced.…”

Section: Results and Discussionsupporting

confidence: 91%

Effect of Adsorbent Properties on Adsorption-Induced Deformation

et al. 2021

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Adsorption-induced adsorbent deformation is of fundamental importance to geoscientists and engineers. To gain insight into the deformation behaviors of different materials, we presented grand canonical Monte Carlo (GCMC) simulations of methane adsorption-induced deformation in slit pores. Adsorption isotherms and deformation behaviors of the pores were obtained for adsorbents with variations in solid density and affinity. The results showed that the adsorption-induced deformation depends on adsorbate loading, pore width, solid density, and affinity. The deformation at a given adsorption loading could be comparable between different solid densities or affinities because solid density or affinity is related to the solvation pressure as the driving force behind the deformation and also the resistance of the deformation. The interaction of these two effects controls the deformation behavior. We expect that our results will help to understand the adsorption-induced deformation in solids with heterogeneous properties and estimate deformation using the gas adsorption data.

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Section: Results and Discussionsupporting

confidence: 91%

Effect of Adsorbent Properties on Adsorption-Induced Deformation

et al. 2021

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“…Our previous study has shown that the pore swelling increases with the increase of temperature at the same adsorption density, because the positive solvation pressure increases due to the enhanced thermal motion of the adsorbed molecules at higher temperatures. However, the strain at the same bulk pressure exhibits a more complex behavior with the increase of temperature, as the adsorption density decreases at the same time . Thus, when the temperature increases, the strain at the same bulk pressure results from an interplay of two opposite processes, which are the enhanced thermal motion that tends to increase the pore swelling and decreased adsorption density that tends to reduce the pore swelling.…”

Section: Resultsmentioning

confidence: 99%

“…However, the strain at the same bulk pressure exhibits a more complex behavior with the increase of temperature, as the adsorption density decreases at the same time. 50 Thus, when the temperature increases, the strain at the same bulk pressure results from an interplay of two opposite processes, which are the enhanced thermal motion that tends to increase the pore swelling and decreased adsorption density that tends to reduce the pore swelling. Generally, the strain in Figure 15 shows a similar pattern at different temperatures with the increase of pore width.…”

Section: Strain Isotherms For Competitive Adsorption Of Chmentioning

confidence: 99%

“…Grand canonical Monte Carlo (GCMC) simulation has been applied to study the CH 4 and CO 2 adsorption-induced deformation by allowing the pore walls to move during the adsorption, and it was found that the deformation is sensitive to the pore size in the micropore range. 50 Moreover, GCMC simulation has been widely used to study porous media such as shale and coal 13,51−57 and has shown particular advantage in probing the microscopic mechanism of adsorption-induced deformation under equilibrium conditions. 58,59 Therefore, it is essential to obtain a deeper insight into the deformation strain of micropores in CO 2 -EGR using GCMC simulation.…”

Section: Introductionmentioning

confidence: 99%

“…Density functional theory studies have shown that the deformation is noticeable when the adsorbed CH 4 is replaced by CO 2 in the micropores while the volumetric strain for the mesopores is negligible. , However, the contribution of each specific pore size to competitive adsorption has been rarely studied, especially the effect on swelling, because the strains measured in previous experimental studies were from bulk shale or coal samples with a pore size distribution, and the pore size distributions of different works are distinct, which are subject to other factors such as composition and structure. Grand canonical Monte Carlo (GCMC) simulation has been applied to study the CH 4 and CO 2 adsorption-induced deformation by allowing the pore walls to move during the adsorption, and it was found that the deformation is sensitive to the pore size in the micropore range . Moreover, GCMC simulation has been widely used to study porous media such as shale and coal ,− and has shown particular advantage in probing the microscopic mechanism of adsorption-induced deformation under equilibrium conditions. , Therefore, it is essential to obtain a deeper insight into the deformation strain of micropores in CO 2 -EGR using GCMC simulation.…”

Section: Introductionmentioning

confidence: 99%

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Deformation of Shale and Coal Organic Carbon Slit Micropores Induced by CO₂-Enhanced Gas Recovery: A Monte Carlo Simulation Study

et al. 2020

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The swelling of shale and coal induced by the CO 2 -enhanced gas recovery (CO 2 -EGR) has proved to reduce the reservoir permeability and the CH 4 production. In this work, we have studied the adsorption-induced deformation of the organic carbon slit micropores during the displacement of CH 4 by the injected CO 2 using grand canonical Monte Carlo simulation. Particularly, we have investigated the effect of the injected CO 2 ratio on the deformation strain for each pore width from 0.5 to 2.0 nm under a series of pressures and temperatures. The results showed that the pore deformation is distinct depending on the pore size and the injected CO 2 ratio, which generally includes monotonic swelling and shrinkage followed by swelling with bulk pressure. The pores below 0.55 nm have no deformation, as these pores are too narrow for both CH 4 and CO 2 . The maximum swelling in CO 2 -EGR occurs in the 0.55−0.59 nm pores, which contributes most in terms of the CO 2 storage but has no contribution to CH 4 recovery. The maximum shrinkage happens in the 0.66 nm pore, which provides most to the CH 4 recovery. Besides, the maximum swelling and shrinkage is generally not affected by the CO 2 ratio except the deformation at low pressures and even a small amount of CO 2 injection could induce the maximum swelling for the corresponding pores in shale or coal. The bulk pressure has a more significant effect on the deformation of the 0.75−1.05 nm pores with the increase of CO 2 ratio, and the pore width for the maximum swelling decreases with the increase of pressure. At 100 MPa, a second minor peak of swelling and shrinkage occurs in the 0.85−0.9 and 0.95−1.05 nm pores, respectively. Furthermore, temperature has no effect on the maximum swelling at 100 MPa,but the overall deformation generally decreases with the increase of temperature including the maximum shrinkage. The 1.4−2.0 nm pores only have slight deformation regardless of the CO 2 ratio, pressure, and temperature. It is also found that the solvation pressure is the driving force for the deformation irrespective of the adsorbed gas species. However, the adsorbed CH 4 and CO 2 molecules exert different solvation pressures to the pores during the competitive adsorption. The local solvation pressure is heterogeneous across the pore space for both CH 4 and CO 2 . The positive pressures are close to the pore walls, which tend to swell the pores, but negative pressures are in the pore interior, which incline to contract the pore.

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External electric field enhances CO2 geological Storage: A molecular dynamics simulation

Liao

Zhang

Wang

et al. 2022

Applied Surface Science

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CH4 and CO2 adsorption-induced deformation of carbon slit pores with implications for CO2 sequestration and enhanced CH4 recovery

Cited by 15 publications

References 52 publications

Effect of Adsorbent Properties on Adsorption-Induced Deformation

Effect of Adsorbent Properties on Adsorption-Induced Deformation

Deformation of Shale and Coal Organic Carbon Slit Micropores Induced by CO₂-Enhanced Gas Recovery: A Monte Carlo Simulation Study

External electric field enhances CO2 geological Storage: A molecular dynamics simulation

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CH4 and CO2 adsorption-induced deformation of carbon slit pores with implications for CO2 sequestration and enhanced CH4 recovery

Cited by 15 publications

References 52 publications

Effect of Adsorbent Properties on Adsorption-Induced Deformation

Effect of Adsorbent Properties on Adsorption-Induced Deformation

Deformation of Shale and Coal Organic Carbon Slit Micropores Induced by CO2-Enhanced Gas Recovery: A Monte Carlo Simulation Study

External electric field enhances CO2 geological Storage: A molecular dynamics simulation

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Deformation of Shale and Coal Organic Carbon Slit Micropores Induced by CO₂-Enhanced Gas Recovery: A Monte Carlo Simulation Study