Unconventional shale oil is characterized by nanoscale pores, heterogeneous pore structures, diverse mineral compositions, non–uniform wettability, and multiple fluid types, resulting in complex multiphase flow behaviors in shale porous media that require further investigation. In this study, a nanoscale multicomponent and multiphase lattice Boltzmann method is employed to simulate oil–water two–phase flow in heterogeneous porous media with heterogeneous wettability and structure. The effects of transverse/longitudinal structural heterogeneity, capillary number and nanoscale effects on the oil–water flow and relative permeability are investigated. The results indicate that due to the higher capillary resistance in the transverse porous media, the relative permeability of the water phase in the transversely heterogeneous porous media is lower than that in the longitudinally heterogeneous porous media. As the capillary number decreases, capillary resistance becomes dominant, and the viscous driving force is insufficient to overcome the capillary forces, making it difficult for oil and water to flow. Consequently, the relative permeabilities of both oil and water phases decrease, and more fluid becomes trapped due to capillary resistance. The presence of an oil film on the solid wall induces liquid–liquid slip, which significantly enhances water flow. This enhancement effect outweighs the weakening effect caused by viscosity heterogeneity. As a result, when nanoscale effects are considered, the relative permeability of the water phase increases.

CO₂ flooding has become a key technology for enhancing oil recovery in tight reservoirs, with great application potential. However, certain microscopic mechanisms of this technology still need to be further clarified. In this work, a multi-component and multi-phase lattice Boltzmann model based on the pseudopotential scheme is constructed considering different CO₂ flooding behaviors and verified for both immiscible and miscible phases, showing good agreement. On this basis, the effects of capillary numbers, extreme wetting at different velocities, Péclet numbers and injection patterns under fractured conditions on the CO₂ flooding process are systematically investigated. The results show that a larger capillary number enhances the displacement effect, whereas an excessively large value tends to cause viscous fingering, leading to accelerated CO₂ breakthrough. High-velocity extreme wetting conditions result in a higher displacement effect than low-velocity conditions. Moreover, an increase in displacement velocity weakens the wetting effect dominated by capillary force, thereby reducing the difference in oil recovery observed under high-velocity extreme wetting conditions. Different Péclet numbers dominate different fluid transport mechanisms. When the Péclet number is around the unity, the synergistic effects of molecular diffusion and viscous flow are balanced, jointly dominating fluid transport. The pore-fracture combined injection mode integrates the advantages of pore and fracture injections and effectively delays CO₂ breakthrough in the fracture system, resulting in an optimal displacement effect. This model can be extended to research on multiphase flow in tight and shale reservoirs as well as CO₂ geological sequestration.

Shale formations serve as primary reservoirs for natural gas and emerging candidates for hydrogen storage, where the wetting behaviors of organic matter (i.e., kerogen) play a critical role in fluid retention and transport. This study employed molecular dynamics simulations to investigate the pressure-dependent wettability of kerogen surfaces in H₂ and CH₄ environments under geological conditions (333 K, 10-100 MPa). Results reveal distinct gas-specific mechanisms governing wettability evolution. For CH₄-H₂O systems, increasing pressure induces a wettability transition from weakly water-wet to gas-wet due to the strong interaction between CH₄ and the kerogen surfaces, which results in a smaller gas-solid interfacial tension compared with liquid-solid interfacial tension. Meanwhile, both the reduced gas-liquid and gas-solid interfacial tension contributes to a linear rise in contact angles (88° to 119°). In contrast, H₂ exhibits weaker interactions with the kerogen surfaces and experiences a minimal decrease in gas-liquid interfacial tension, thus presenting persistently water-wet characteristics (53° to 69.5°) even at 100 MPa. Crucially, the Young-Laplace equation remains valid at the nanoscale, as evidenced by direct capillary pressure measurements aligning with theoretical predictions, confirming classical interfacial thermodynamics govern nanoconfined fluid behavior. These mechanistic insights elucidate how gas-specific molecular interactions dictate shale wettability, providing a physicochemical basis for optimizing CH₄ recovery through pressure-managed wettability alteration and ensuring H₂ storage security in hydrophobic kerogen network.

The imbibition process plays a crucial role in the development of shale reservoirs, particularly during the volume fracturing and water injection development phases. This process significantly influences the production capacity of shale and also serves as a essential parameter for assessing reservoir performance. Clay minerals contribute to the formation of numerous micro-pores and micro-fractures, exhibit strong plasticity and are prone to swelling. The unique structures and properties of clay minerals have a profound impact on shale imbibition. This review analyzes the effects of clay minerals on imbibition from different perspectives, finding that the effect is closely related to the total amount of clay minerals, as well as to specific mineral types and content. Clay minerals exhibit a dual impact on imbibition, which can either facilitate imbibition by promoting micro-fractures formation or hinder it by reducing pore throats and migrating to block flow paths due to swelling. While capillary action is usually considered the main mechanism for fluid displacement during the imbibition, the osmotic pressure formed by clay minerals can also serve as a driving force for imbibition, positively contributing to shale oil and gas recovery. This review aims to provide a comprehensive understanding of the role of clay minerals on the imbibition, providing a theoretical foundation and practical guidance for future research and efficient development of shale reservoirs.

Due to the existence of fracturing fluid and formation water in shale gas reservoirs, the coexistence of gas and water in nanopores is prevalent. The pore water in the reservoir, on the one hand, affects gas flow behavior and permeability. On the other hand, it blocks pore throats and occupies adsorption sites on the pore surface, consequently reducing the gas adsorption capacity. The occurrence of pore water in shale reservoirs holds significant importance for shale gas resources exploration and development. In this paper, the shale from the Longmaxi Formation, Sichuan Basin was selected as the research target. The content and micro-distribution behavior of pore water were evaluated through centrifugation-nuclear magnetic resonance experiment and theoretical model. The results demonstrated that the content of free water would be underestimated by the experiment, with 2.55%-6.80% lower than that calculated by theoretical model. Moreover, due to the limitations of nuclear magnetic resonance experiment, the adsorbed water in mesopores and macropores might be mistakenly identified as that in smaller pores. As a result, the theoretical model is more applicable for characterizing the micro-distribution behavior of pore water than the origin nuclear magnetic resonance data.

Adsorbed gas confined in nanopores is a significant component of shale gas, and understanding the mechanisms of gas adsorption in shale nanopores is crucial for enhancing shale gas recovery and carbon dioxide geological sequestration. Due to the nanoscale pore sizes, complex pore structures, and diverse mineral types, adsorption experiments have a limited capacity to elucidate the microscopic mechanisms of gas adsorption. Compared to expensive adsorption experiments, molecular simulation methods can not only simulate reservoir in-situ conditions but also reveal the adsorption mechanisms from the molecular scale perspective. This work provides a brief review for the characteristics of methane adsorption in shale inorganic minerals and organic matter. Additionally, the competitive adsorption behavior of methane and carbon dioxide in shale is introduced to clarify the potential of shale reservoirs for carbon dioxide geological storage. Finally, the challenges faced by molecular simulation methods in gas adsorption research are discussed.

Fluids flow within microporous and nanoporous rocks involves several industrial processes such as enhanced oil recovery, geological CO₂ sequestration, and hydraulic fracturing. However, the pore structure of subsurface rocks is complex, and fluid flow is influenced by strong fluid-fluid and fluid-solid interactions, including wettability, interfacial tension, and slip effects. Characterizing this flow processes is costly and challenging through experimental techniques. At meanwhile, pore-scale simulations have been widely employed to investigate complex flow behaviors within microporous and nanoporous media. This work investigates the applications of pore-scale simulation methods for characterizing flow processes in porous rocks considering microscale and nanoscale effects. Two mainstream simulation methods, pore network modeling and direct numerical simulation, are introduced. Their application scenarios encompass immiscible flow, as well as miscible and near-miscible flow involving CO₂ enhanced recovery. Additionally, some explorations of single-phase and multiphase flow processes within nanoporous media are described. Finally, future development of pore-scale simulations is discussed, with a focus on complex transport phenomena involving diffusion, reactions, and dissolution.

This paper explores significant advancements in the numerical simulation of multiphase, multi-physics flows within underground reservoirs, driven by the necessity to understand and manage complex geological and engineered systems. It delves into the latest research in numerical simulation techniques at both the pore and Darcy scales, emphasizing the integration of traditional methods with emerging machine learning technologies. Key simulation methods reviewed at the pore scale include the lattice Boltzmann method, level set method, phase field method, and volume of fluid method, each offering unique advantages and facing limitations related to computational efficiency and stability. Special attention is given to spontaneous imbibition, where capillary action facilitates the movement of wetting fluids into porous media. Discussions at the Darcy scale focus on macroscopic simulation methods that simplify microscale interactions but face challenges in accurately modeling the multiscale and heterogeneous nature of fractured media. Furthermore, an overview of the basic principles, limitations, and potential of integrating machine learning algorithms with traditional numerical methods emphasizes their role in enhancing simulation efficiency and stability. Future research will aim to address existing challenges and maximize the use of advanced computational technologies to refine the accuracy, efficiency, and practical applicability of multiphase and multifield flow simulations in underground reservoirs.

In shale reservoirs, spontaneous imbibition is an important mechanism of fracturing fluid loss, which has an important impact on enhanced oil recovery and water resource demand. However, spontaneous imbibition behaviors are more complicated to characterize and clarify due to the nanoscale effects of the boundary slip, oil-water interfacial slip, and heterogeneous fluid properties caused by intermolecular interactions. A nanoscale multi-relaxation-time multicomponent and multiphase lattice Boltzmann method was applied to investigate the water imbibition into oil-saturated nanoscale space. The effects of pore size, fluid-surface slip, water film, oil-water interfacial slip, water bridge, and pore structures on the imbibition behaviors in a single nanopore were investigated. Then, the spontaneous imbibition behaviors in nanoporous media based on the pore scale microsimulation parameters obtained from the molecular simulation velocity results were simulated, and the effects of water saturations on imbibition behaviors were discussed. The results show that as the water saturation increases from 0 to 0.1, the imbibition mass in nanoporous media increases because of the oil-water interfacial slip and a completely hydrophilic wall. As water saturation continues to increase, the imbibition mass decreases gradually because the existence of water bridges impedes the water imbibition.

The microscale liquid flow in nanoscale systems considering slip boundary has been widely studied in recent years, however, they are limited to single-phase flow. As in nature, multicomponent and multiphase flows can also exist with non-zero slip velocities, such as oil/water slip flow in nanoporous shale. In this paper, a novel multicomponent-multiphase multiple-relaxation-time lattice Boltzmann method with a combinational slip boundary condition is developed to study the two-phase slip flow behaviors. The proposed combined slip boundary condition is derived from adjustments to the conventional diffusive Maxwell’s reflection and half-way bounce-back scheme boundary parameters, incorporating a compelled conservation requirement. With the analysis of simulations for the layer, slug, and droplet types of two-phase flow in single pores, and two-phase flow in porous media with complex wall geometry, it can be concluded that the proposed schemes of two-phase slip boundary conditions are particularly suitable for multicomponent and multiphase flow with a non-zero slip velocity. The proposed model can be used to determine relative permeability and simulate spontaneous imbibition in particular in shale reservoirs where those flow properties are hard-to-determine.