Confinement effect on transport diffusivity of adsorbed CO2–CH4 mixture in coal nanopores for CO2 sequestration and enhanced CH4 recovery

Guang, Wenfeng; Zhang, Zhenyu; Zhang, Lei; Ranjith, P.G.; Hao, Shengpeng; Liu, Xiaoqian

doi:10.1016/j.energy.2023.127929

Cited by 20 publications

(5 citation statements)

References 72 publications

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“…Ho et al (2018) indicated that the presence of water could inhibit the methane production, 19 while the injected CO 2 could assist methane release by diffusing over the water phase. Guang et al (2023) researched on nanoconfined CO 2 −CH 4 flow behavior by using molecular dynamics simulation, 20 suggesting that nanoconfinement impact benefits both the CO 2 sequestration and methane recovery. Cudjoe and Barati (2017) applied Lattice Boltzmann simulation on CO 2 flow behavior in Kerogen nanopores 21 and found that the formation of the multi-layer adsorption phase intensifies the overall transport efficiency.…”

Section: Introductionmentioning

confidence: 99%

CO₂ Storage Behavior in Nanopores: Implications for CO₂ Sequestration in Ultra-Tight Geological Formations

Huang

Lü

et al. 2023

Ind. Eng. Chem. Res.

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The fatal challenge that human beings are currently facing is global warming as a result of excessive CO 2 emission in the atmosphere. CO 2 sequestration, gaseous CO 2 injection into ultra-tight geological sites, is regarded as a promising approach to achieve CO 2 reduction substantially. In this work, emphasis is paid to CO 2 storage potential inside depleted shale or coal seam where the presence of nanopores is rich, and CO 2 molecules store in both bulk and adsorption states in nanopores. The microscopic characterization on CO 2 behavior in the nanospace, particularly quantitative description on the difference between CO 2 in the adsorption and bulk states, is still lacking. With the intention to shed light on nanoconfined CO 2 behavior, a simple yet robust theoretical work rooting in the chemical potential equilibrium of each CO 2 molecule in the entire system is implemented, and the shift of critical properties due to the nanoconfinement effect is coupled. Then, the CO 2 density can be described as a function of distance away from the nanopore wall; the CO 2 molecule is found to accumulate more densely while approaching the nanopore wall, suggesting an adsorption behavior from microscopic perspective. Results show that (a) the CO 2 adsorption-phase thickness is insensitive to nanopore size, ranging from 0.58 to 0.64 nm, and the ratio of adsorption density over bulk density could reach 1−2 orders of magnitude; (b) the CO 2 amount the 2 nm nanopore is able to store could reach over 7.2 times that in macropores, displaying the unique advantage of shale and coal formations on CO 2 sequestration over conventional oil/gas reservoirs; (c) increasing pressure can improve the total CO 2 geological sequestration performance, and the improvement of magnitude at the lowpressure range could be as great as 2.9 times that at a high-pressure range. This work provides a doable framework to investigate the CO 2 existence behavior in nanopores, enriching the theoretical basis to identify favorable geological sites for CO 2 sequestration.

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Section: Introductionmentioning

confidence: 99%

CO₂ Storage Behavior in Nanopores: Implications for CO₂ Sequestration in Ultra-Tight Geological Formations

Huang

Lü

et al. 2023

Ind. Eng. Chem. Res.

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“…The COMPASS force eld has been widely applied to study the interactions between CO 2 /CH 4 / hydrocarbons/quartz/organic matter systems. 16,38 The electrostatic interactions were calculated using the Ewald summation method, while the van der Waals interactions were represented by the Lennard-Jones 9-6 potential function which are expressed by eqn (1) and (2), respectively.…”

Section: Simulation Methodsmentioning

confidence: 99%

Molecular dynamics simulation on the displacement behaviour of crude oil by CO₂/CH₄ mixtures on a silica surface

Feng,

Zhu,

Zhao

et al. 2024

RSC Adv.

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“…Via MD simulations, the diffusion of confined CO 2 has been investigated as part of various mixtures, such as shale gas, CH 4 , − n -C 4 H 10 , n -C 7 H 16 , n -C 8 H 18 , and ionic liquids. , The diffusivity of pure CO 2 has also been investigated under confinement by different materials, such as MOF, − graphene sheets, zeolites, calcites, , silicalites , and clays . In this review, we focus only on the results related to diffusion of the confined mixture of CO 2 and H 2 O.…”

Section: Aqueous Co2 Diffusion In Confined Mediamentioning

confidence: 99%

Diffusivity of CO₂ in H₂O: A Review of Experimental Studies and Molecular Simulations in the Bulk and in Confinement

Polat,

Coelho,

Vlugt

et al. 2024

J. Chem. Eng. Data

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An in-depth review of the available experimental and molecular simulation studies of CO 2 diffusion in H 2 O, which is a central property in important industrial and environmental processes, such as carbon capture and storage, enhanced oil recovery, and in the food industry is presented. The cases of both bulk and confined systems are covered. The experimental and molecular simulation data gathered are analyzed, and simple and computationally efficient correlations are devised. These correlations are applicable to conditions from 273 K and 0.1 MPa up to 473 K and 45 MPa. The available experimental data for diffusion coefficients of CO 2 in brines are also collected, and their dependency on temperature, pressure, and salinity is examined in detail. Other engineering models and correlations reported in literature are also presented. The review of the simulation studies focuses on the force field combinations, the data for diffusivities at low and high pressures, finite-size effects, and the correlations developed based on the Molecular Dynamics data. Regarding the confined systems, we review the main methods to measure and compute the diffusivity of confined CO 2 and discuss the main natural and artificial confining media (i.e., smectites, calcites, silica, MOFs, and carbon materials). Detailed discussion is provided regarding the driving force for diffusion of CO 2 and H 2 O under confinement, and on the role of effects such as H 2 O adsorption on hydrophilic confining media on the diffusivity of CO 2 . Finally, an outlook of future research paths for advancing the field of CO 2 diffusivity in H 2 O at the bulk phase and in confinement is laid out.

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Confinement effect on transport diffusivity of adsorbed CO2–CH4 mixture in coal nanopores for CO2 sequestration and enhanced CH4 recovery

Cited by 20 publications

References 72 publications

CO₂ Storage Behavior in Nanopores: Implications for CO₂ Sequestration in Ultra-Tight Geological Formations

CO₂ Storage Behavior in Nanopores: Implications for CO₂ Sequestration in Ultra-Tight Geological Formations

Molecular dynamics simulation on the displacement behaviour of crude oil by CO₂/CH₄ mixtures on a silica surface

Diffusivity of CO₂ in H₂O: A Review of Experimental Studies and Molecular Simulations in the Bulk and in Confinement

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Confinement effect on transport diffusivity of adsorbed CO2–CH4 mixture in coal nanopores for CO2 sequestration and enhanced CH4 recovery

Cited by 20 publications

References 72 publications

CO2 Storage Behavior in Nanopores: Implications for CO2 Sequestration in Ultra-Tight Geological Formations

CO2 Storage Behavior in Nanopores: Implications for CO2 Sequestration in Ultra-Tight Geological Formations

Molecular dynamics simulation on the displacement behaviour of crude oil by CO2/CH4 mixtures on a silica surface

Diffusivity of CO2 in H2O: A Review of Experimental Studies and Molecular Simulations in the Bulk and in Confinement

Contact Info

Product

Resources

About

CO₂ Storage Behavior in Nanopores: Implications for CO₂ Sequestration in Ultra-Tight Geological Formations

CO₂ Storage Behavior in Nanopores: Implications for CO₂ Sequestration in Ultra-Tight Geological Formations

Molecular dynamics simulation on the displacement behaviour of crude oil by CO₂/CH₄ mixtures on a silica surface

Diffusivity of CO₂ in H₂O: A Review of Experimental Studies and Molecular Simulations in the Bulk and in Confinement