Fast prediction of methane adsorption in shale nanopores using kinetic theory and machine learning algorithm

Huang, MengCheng; Xu, HengYu; Yu, Hao; Zhang, HouLin; Micheal, Marembo; Yuan, XinHeng; Wu, HengAn

doi:10.1016/j.cej.2022.137221

Cited by 27 publications

(9 citation statements)

References 60 publications

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“…The variation trends of the second and third adsorbed layers densities are similar to that of bulk phase densities, but the densities of the second adsorbed layer are higher than that of bulk phase densities and the densities of the third adsorbed layer are close to that of bulk phase densities. Ghasemzadeh et al 50 and Huang et al 51 also obtained similar results by using molecular simulation to study the gas density distribution in slit pores and did not regard the third layer as the adsorption layer. Aranovich et al 52 found that the adsorption behavior of supercritical fluid has double-layer characteristics.…”

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confidence: 67%

Absolute Adsorption Calculation of Shale Gas Based on the Ono–Kondo Lattice Model

Chen

Feng

et al. 2022

Energy Fuels

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Adsorbed gas is the main occurrence state in shale gas, and its adsorption mechanism is of great significance for accurate evaluation of shale gas reserves. The adsorbed phase density is the key to accurately evaluate the adsorbed gas content. At present, there is no consensus on the adsorption mechanism of shale gas, resulting in different calculation results of adsorbed phase density, which further affects the calculation of absolute adsorption. Therefore, based on previous experimental studies on CH4 adsorption in shale at high pressure, the Ono–Kondo lattice (OK) model is used to investigate the influence of different adsorption mechanisms on the calculation of adsorbed phase density and the calculation of absolute adsorption, and the parameter range of the OK model suitable for describing the CH4 adsorption behavior in shale is determined. It is found that the modified two-layer OK model is suitable to describe the CH4 adsorption behavior in shale, and the adsorbed phase density varying with temperature and pressure can more accurately predict the CH4 absolute adsorption in shale. The CH4 adsorption mechanism in shale is two-layer adsorption. The mainstream monolayer adsorption overestimates the adsorbed phase density and underestimates the adsorbed phase volume, which leads to an underestimation of the adsorbed gas content and an overestimation of the free gas content. These conclusions are of great significance for accurate evaluation of shale gas reservoirs.

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confidence: 67%

Absolute Adsorption Calculation of Shale Gas Based on the Ono–Kondo Lattice Model

Chen

Feng

et al. 2022

Energy Fuels

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“…Moreover, considering that a review paper in the same issue is dedicated to machine learning approaches, we only consider papers dealing with such techniques when the focus is on the kerogen model (e.g., ref 40) and omit other contributions even if we are aware of examples applied to methane adsorption in kerogen models. 41 Also, despite sharing many similarities with kerogen, the large body of literature regarding coal models is mostly ignored. We considered only coal-focused papers having a direct impact, including methodological impact, on kerogen studies.…”

Section: Introductionmentioning

confidence: 99%

“…However, dual porosity investigations in which mesopores are included, even under simple geometries such as slit pores, within a microporous continuum (i.e., a disordered, microporous kerogen model) are considered (e.g., refs − ). Moreover, considering that a review paper in the same issue is dedicated to machine learning approaches, we only consider papers dealing with such techniques when the focus is on the kerogen model (e.g., ref ) and omit other contributions even if we are aware of examples applied to methane adsorption in kerogen models . Also, despite sharing many similarities with kerogen, the large body of literature regarding coal models is mostly ignored.…”

Section: Introductionmentioning

confidence: 99%

Development of Atomistic Kerogen Models and Their Applications for Gas Adsorption and Diffusion: A Mini-Review

et al. 2023

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With the emergence of shale gas, numerous atomic-scale models of kerogen have been proposed in the literature. These models, which attempt to capture the structure, chemistry, and porosity of kerogens of various types and maturities, are nowadays commonlyif not routinelyused to gain nanoscale insights into the thermodynamics and dynamics of complex and important processes such as hydrocarbon recovery and carbon sequestration. However, modeling such a complex, disordered, and heterogeneous material is a particularly challenging task. It implies that important underlying assumptions and simplifications, which can significantly affect the predicted properties, have to be made when constructing the kerogen models. In this mini review, we discuss the existing atomistic models of kerogen by categorizing them according to the different approaches and assumptions used during their construction. For each type of model, we also describe how the construction strategy can impact the prediction of certain properties. Important work on kerogen interactions with gas and oil, from both the point of view of equilibrium adsorption (including adsorption-induced deformation) and transport, are described. Possible improvements and upscaling strategiesto better account for kerogen in its geological environmentare also discussed.

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“…Huang et al applied kinetic theory and machine learning algorithms to predict methane adsorption profiles. 21 Although the influencing factors on gas permeability in the shale matrix could be obtained, it is difficult to gain insightful adsorption and diffusion mechanisms by the above-mentioned pore-scale models. 11 Molecular simulations have been recognized as a powerful method to explore the underlying mechanisms of complex phenomena at the microscale level.…”

Section: Introductionmentioning

confidence: 99%

“…In our previous studies, by developing a multiscale model, the gas transport behaviors considering the microscale gas adsorption properties in shale nanopores and the nanoporous matrix were investigated. , The results indicated that the surface diffusion of adsorbed gas has a significant contribution (>70%) to the overall gas apparent permeability in small nanopores and low pressure. Huang et al applied kinetic theory and machine learning algorithms to predict methane adsorption profiles . Although the influencing factors on gas permeability in the shale matrix could be obtained, it is difficult to gain insightful adsorption and diffusion mechanisms by the above-mentioned pore-scale models …”

Section: Introductionmentioning

confidence: 99%

Transport Diffusion Behaviors and Mechanisms of CO₂/CH₄ in Shale Nanopores: Insights from Molecular Dynamics Simulations

et al. 2022

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The understanding of gas adsorption and transport behaviors in nanoscaled pores plays a critical role in evaluating unconventional gas exploitation from tight gas reservoirs. In the present work, the transport diffusion mechanisms and behaviors of a CO 2 /CH 4 mixture in shale inorganic and organic nanopores are explored by employing grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulations. Kaolinite and kerogen slit nanopores are first constructed to represent the inorganic and organic nanopores of the shale matrix. Then, the effects of temperature, pressure, and pore size on the adsorption and diffusion characteristics of CO 2 /CH 4 are examined. The diffusion trajectories clearly show different diffusion mechanisms for gas molecules near the surface and middle area of the pore. Both surface diffusion and Knudsen diffusion have been observed for CO 2 /CH 4 diffusion in shale nanopores. The surface diffusion of CH 4 has been found weakened with the presence of CO 2 . Simulation results indicate that the conditions of higher temperature and lower pressure are beneficial to the efficiency of CH 4 diffusion. With the increasing pore size, the impact of surface diffusion on gas transport gradually weakens, leading to the stronger diffusion of CH 4 over CO 2 in shale nanopores. The obtained results could provide insights into the diffusion mechanism of CO 2 /CH 4 in shale nanopores and offer fundamental data for CO 2 sequestration with enhanced gas recovery (CS-EGR) in shale reservoirs.

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Fast prediction of methane adsorption in shale nanopores using kinetic theory and machine learning algorithm

Cited by 27 publications

References 60 publications

Absolute Adsorption Calculation of Shale Gas Based on the Ono–Kondo Lattice Model

Absolute Adsorption Calculation of Shale Gas Based on the Ono–Kondo Lattice Model

Development of Atomistic Kerogen Models and Their Applications for Gas Adsorption and Diffusion: A Mini-Review

Transport Diffusion Behaviors and Mechanisms of CO₂/CH₄ in Shale Nanopores: Insights from Molecular Dynamics Simulations

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Fast prediction of methane adsorption in shale nanopores using kinetic theory and machine learning algorithm

Cited by 27 publications

References 60 publications

Absolute Adsorption Calculation of Shale Gas Based on the Ono–Kondo Lattice Model

Absolute Adsorption Calculation of Shale Gas Based on the Ono–Kondo Lattice Model

Development of Atomistic Kerogen Models and Their Applications for Gas Adsorption and Diffusion: A Mini-Review

Transport Diffusion Behaviors and Mechanisms of CO2/CH4 in Shale Nanopores: Insights from Molecular Dynamics Simulations

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Transport Diffusion Behaviors and Mechanisms of CO₂/CH₄ in Shale Nanopores: Insights from Molecular Dynamics Simulations