Effect of wettability of shale on CO2 sequestration with enhanced gas recovery in shale reservoir: Implications from molecular dynamics simulation

Shi, Kanyuan; Chen, Junqing; Pang, Xiongqi; Jiang, Fujie; Hui, Shasha; Pang, Hong; Ma, Kuiyou; Cong, Qi

doi:10.1016/j.jngse.2022.104798

Cited by 28 publications

(14 citation statements)

References 86 publications

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“…The MSD reflects the diffusion rate of particles and is a function of time. The greater the D , the greater the degree of molecular freedom in the system, and the less obvious the adsorption (Shi et al, 2022; Shi et al, 2023). The MSD changes of the water molecules on the surface of different minerals are shown in Figure 11.…”

Section: Discussionmentioning

confidence: 99%

“…Chen et al (2020) introduced MD as a simulation technology to study the wetting behaviour of modified clay and compared it with the experimental measurement results, based on the principle of the solid drop method; the reliability of this method was confirmed. Shi et al (2022) studied the wettability of water in carbon dioxide on the surface of graphene by MD simulation. Shi et al (2023) used the MD simulation method to explore the water wetting process on the surface of four clay minerals (montmorillonite, kaolinite, chlorite and illite) in the shale reservoir at the micro‐level, which made up for the lack of experimental means and effectively improved the evaluation technology of shale reservoir.…”

Section: Introductionmentioning

confidence: 99%

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Molecular dynamics simulation of the surface wettability of typical minerals in shale

et al. 2023

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Nanoscale pores are an important storage space in shale petroleum reservoirs. Mineral surface wettability significantly affects the adsorption ability of a fluid, and it is of great significance for the efficient development of shale petroleum. Within a nanoscale pore, however, we cannot measure the contact angle through a conventional measuring method, so we used a molecular dynamics (MD) simulation method. A nanoscale ‘oil–water–rock’ wettability model was used to study the wettability of reservoir minerals with micropores. In this study, by means of MD simulation, the wettability models of different minerals (calcite, quartz and illite) and different liquid hydrocarbons (n‐hexane, toluene and acetic acid) were established, and then the temperature and pressure were changed to study the influence of mineral type, liquid hydrocarbon type, temperature and pressure on wettability. The results show that calcite has the strongest wettability of water in n‐hexane, followed by illite and quartz, and toluene has the strongest wettability of water on the surface of calcite minerals, followed by n‐hexane and acetic acid. In the temperature range of 313–378 K, the higher the temperature, the stronger the water wettability. In the pressure range of 5–20 MPa, the higher the pressure, the water wettability is stronger. By comparing the MD simulation results with the previous experimental results, similar wetting characteristics were obtained, which verified the reliability of the simulation results. This MD simulation method provides a new idea for the study of shale mineral wettability, which is of great significance for shale petroleum exploration.

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Section: Discussionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Molecular dynamics simulation of the surface wettability of typical minerals in shale

et al. 2023

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“…Shi et al studied the effect of the wettability of shale on CO 2 enhanced gas recovery in shale reservoirs. 43 The adsorption capacity of the graphene surface for CO 2 is stronger than that of CH 4 on a wettability model, which has a guiding value for the exploitation of shale gas. Besides, shale gas contains other hydrocarbons in addition to methane.…”

Section: Molecular Models Of Shalementioning

confidence: 98%

“…It was found that the preferential adsorption of CO 2 on the surface reduces the activation energy for CH 4 diffusion, thus improving CH 4 mobility, which has proved the feasibility of the CO 2 -EGR project. Shi et al studied the effect of the wettability of shale on CO 2 enhanced gas recovery in shale reservoirs . The adsorption capacity of the graphene surface for CO 2 is stronger than that of CH 4 on a wettability model, which has a guiding value for the exploitation of shale gas.…”

Section: Molecular Models Of Shalementioning

confidence: 99%

A Review of Molecular Models for Gas Adsorption in Shale Nanopores and Experimental Characterization of Shale Properties

Zhang

Xin

et al. 2023

ACS Omega

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Shale gas, as a promising alternative energy source, has received considerable attention because of its broad resource base and wide distribution. The establishment of shale models that can accurately describe the composition and structure of shale is essential to perform molecular simulations of gas adsorption in shale reservoirs. This Review provides an overview of shale models, which include organic matter models, inorganic mineral models, and composite shale models. Molecular simulations of gas adsorption performed on these models are also reviewed to provide a more comprehensive understanding of the behaviors and mechanisms of gas adsorption on shales. To accurately understand the gas adsorption behaviors in shale reservoirs, it is necessary to be aware of the pore structure characteristics of shale reservoirs. Thus, we also present experimental studies on shale microstructure analysis, including direct imaging methods and indirect measurements. The advantages, disadvantages, and applications of these methods are also well summarized. This Review is useful for understanding molecular models of gas adsorption in shales and provides guidance for selecting experimental characterization of shale structure and composition.

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“…Meanwhile, the volumetric method can be applied to monitor the pressure drop in each pressure step during the adsorption experiment, so as to indirectly estimate the gas adsorption rate data, thus evaluating the methane diffusion characteristics . In molecular simulation, methods including molecular mechanics, Brownian dynamics, grand canonical Monte Carlo (GCMC) method, and molecular dynamics (MD) simulation have been widely applied, − which have been utilized to investigate the adsorption and diffusion behaviors of gases like methane and carbon dioxide in shale mineral slit pores like montmorillonite, illite, and calcite. − In the empirical model, the commonly used monolayer adsorption models include Henry, Freundlich, Langmuir, and Toth models, which have different fitting conditions and precision. , Therefore, in the adsorption experiment, multiple adsorption models are generally used to fit and compare the experimental results.…”

Section: Introductionmentioning

confidence: 99%

Molecular Simulation and Experimental Study on Adsorption Effect of CH₄/CO₂ in Shale Minerals

Tian,

Bai,

Zhao

et al. 2023

Ind. Eng. Chem. Res.

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This study adopted volumetric method experiments to explore the single-component methane and carbon dioxide adsorption characteristics of typical minerals under complicated conditions. Moreover, the fitted models such as Henry, Langmuir, and Freundlich models were employed to optimally characterize the adsorption process. On this basis, the grand canonical Monte Carlo (GCMC) method was carried out to investigate and verify the CH 4 /CO 2 adsorption rules of typical minerals under the same conditions microscopically. The results suggested that the adsorption amount increased at relatively higher temperatures (70−130 °C) and lower pressures (0−6 MPa); besides, carbon dioxide was more likely to be adsorbed. Under the same conditions, the CH 4 /CO 2 adsorption amounts followed the order of montmorillonite > calcite > illite. In addition, minerals with greater specific surface area, greater pore volume, and smaller average pore size had greater adsorption capacities for gases. The Freundlich model achieved the optimum degree of fitting for the adsorption rules of methane and carbon dioxide among the three minerals. With regard to mineral adsorption capacities and gas competitive adsorption relations, the GCMC method-based molecular simulation attained relatively higher goodness of fit with experimental results. This study provides basic data and theoretical foundation for carbon dioxide displacement of shale gas technology under specific environment.

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Effect of wettability of shale on CO2 sequestration with enhanced gas recovery in shale reservoir: Implications from molecular dynamics simulation

Cited by 28 publications

References 86 publications

Molecular dynamics simulation of the surface wettability of typical minerals in shale

Molecular dynamics simulation of the surface wettability of typical minerals in shale

A Review of Molecular Models for Gas Adsorption in Shale Nanopores and Experimental Characterization of Shale Properties

Molecular Simulation and Experimental Study on Adsorption Effect of CH₄/CO₂ in Shale Minerals

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Effect of wettability of shale on CO2 sequestration with enhanced gas recovery in shale reservoir: Implications from molecular dynamics simulation

Cited by 28 publications

References 86 publications

Molecular dynamics simulation of the surface wettability of typical minerals in shale

Molecular dynamics simulation of the surface wettability of typical minerals in shale

A Review of Molecular Models for Gas Adsorption in Shale Nanopores and Experimental Characterization of Shale Properties

Molecular Simulation and Experimental Study on Adsorption Effect of CH4/CO2 in Shale Minerals

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Molecular Simulation and Experimental Study on Adsorption Effect of CH₄/CO₂ in Shale Minerals