Recent advances in molecular simulation of oil shale kerogen

Zhang, Hanyu; Ahmed, Menatalla; Zhan, Jiewei

doi:10.1016/j.fuel.2022.123392

Cited by 15 publications

(5 citation statements)

References 134 publications

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“…The application of molecular simulations in the context of oil shale kerogen has been the subject of another recent review article, sharing many citations with the present one. However, while assumptions and simplifications are often made in modeling kerogen structure and properties, rather based on practical and technical issues than on physical relevance, their impact on predicted properties is generally not discussed.…”

Section: Introductionmentioning

confidence: 90%

“…This is fundamental, as it is directly correlated to the porosity of the models as well as their mechanical, adsorption, and transport properties. However, the intrinsic density of OM at this scale can be difficult to assess because of the small pores present in the samples and the fact that they always come embedded with inorganic matter. ,, Nevertheless, it is commonly accepted that densities in the range 0.9–1.4 g/cm 3 are to be expected, depending on kerogen maturity and burial depth of the deposit …”

Section: Kerogen Modelsmentioning

confidence: 99%

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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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Section: Introductionmentioning

confidence: 90%

Section: Kerogen Modelsmentioning

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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“…Therefore, the CM simulation is often used for complex systems. For application of molecular simulation to research on shale gas, MC and MD respectively simulate the adsorption and diffusion of adsorbate such as methane, carbon dioxide, nitrogen on the adsorbent such as clay mineral, kerogen, and then analyze the microcosmic interaction mechanisms between adsorbate and adsorbent. − Currently, molecular simulation software commonly used for shale gas includes Large-acale Atomatic/Molecular Massively Paralle Simulator (LAMMPS) and Material Studio.…”

Section: Shale Gas Adsorption Evaluation Methodsmentioning

confidence: 99%

Adsorption Models for Shale Gas: A Mini-Review

et al. 2022

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Clarifying shale gas adsorption mechanism and establishing a reliable shale gas adsorption model are the basis of evaluating shale gas geological reserve and studying flow theory, so rich research on shale gas adsorption has been reported recently. However, with the development of shale gas reservoirs, the reservoir depth is deeper, and the environment is more complicated, especially the characteristic of high temperature and high pressure. These bring a new challenge to reveal the deep shale gas adsorption characteristics by using existing shale gas adsorption theoretical models established based on the middle and shallow shale gas reservoirs. Therefore, the popular methods of experiments, simulation, and models on shale gas adsorption are summarized in detail, and their advantages and disadvantages are clarified. The results show that the isothermal adsorption experiment of shale gas is still the basis method to study shale gas adsorption, but the experimental pressure should be further increased to meet the conditions of deep shale gas reservoir. Molecular simulation can reveal the shale gas adsorption microcosmic mechanisms, but the simulation results have multiple solutions, and the simulation scale is small, difficult to truly reflect the adsorption characteristics of shale gas in a larger scale. Shale gas adsorption models are established mostly based on classical adsorption models or their modifications, and hence they are difficult to reflect shale reservoir characteristics, such as total organic carbon (TOC), primary water, and desorption hysteresis. Therefore, it is important to establish a set of shale gas adsorption−desorption model which can fully consider the shale reservoir characteristics in the future.

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“…The MD-HRMC method has high requirements for computing power and simulation comparison methods. Due to the limitation of the ReaxFF and the quality of the phase space sampling, there are chemical structural defects (about 0–10%) in the molecular model constructed by MD-HRMC, and the function groups in reconstructed molecular models cannot be accurately indicated …”

Section: Traditional Reconstruction Methods Of the Kerogen Modelmentioning

confidence: 99%

“…Therefore, kerogen structure models play an essential role in studying the mechanism of shale oil/gas generation and efficient exploitation, which is attractive to various fields such as geology and petroleum. Further research on kerogen’s mechanical and chemical properties can effectively promote the development of in situ ripening of oil shale, optimization of pore network, and oil/gas migration technologies …”

Section: Necessity Of Kerogen Molecular Modelmentioning

confidence: 99%

Perspectives of Machine Learning Development on Kerogen Molecular Model Reconstruction and Shale Oil/Gas Exploitation

Kang

Zhao

2022

Energy Fuels

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The shale revolution has provided abundant shale oil/gas resources for the world, but the efficient, sustainable, and environmentally friendly exploitation of shale oil/gas is still challenging. Kerogen is the primary hydrocarbon source of shale oil/gas. The research on the kerogen chemo-mechanical properties significantly influences the development of shale oil/gas extraction technology. Rapid reconstruction of the kerogen molecular models is the most effective way to study the generation mechanism of shale oil/gas from the bottom-up molecular level. However, due to the combinatorial explosion problem, the reconstruction complexity of kerogen increases sharply because of the kerogen’s characteristics of complex origin, large molecular weight, and diverse functional groups. The traditional kerogen molecular reconstruction methods require professionals to comprehensively analyze various experimental information to approximate the actual kerogen molecular models through trial-and-error. So, the traditional methods are time and material-consuming and extremely inefficient. These shortcomings make researchers spend too much strength on the reconstruction of kerogen molecular models and cannot focus on the study of kerogen chemo-mechanical properties. For the past few years, state-of-the-art machine learning (ML) methods have been applied to intelligently reconstruct the kerogen molecular models through high-throughput and predict shale oil/gas production mechanisms. Although the current work is still in the infancy stage, ML methods are believed to be the most promising way to solve the drawbacks of traditional methods and reconstruct kerogen in reliable and large molecular weight. Hence, mechano-energetics is proposed to study the efficient development and utilization of energy based on mechanics and ML. This paper briefly reviews the development history of kerogen molecular model reconstruction methods and the research of ML in the fields of kerogen reconstruction and shale oil/gas exploitation. Some recommendations for further ML-based work are also suggested. We are convinced that the ML methods will accelerate the research of kerogen and promote the significant development of unconventional oil/gas exploitation technologies.

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Recent advances in molecular simulation of oil shale kerogen

Cited by 15 publications

References 134 publications

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

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

Adsorption Models for Shale Gas: A Mini-Review

Perspectives of Machine Learning Development on Kerogen Molecular Model Reconstruction and Shale Oil/Gas Exploitation

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