Multicomponent Shale Oil Flow in Real Kerogen Structures via Molecular Dynamic Simulation

Liu, Jie; Zhao, Yi; Yang, Yongfei; Mei, Qingyan; Yang, Shan; Wang, Chenchen

doi:10.3390/en13153815

Cited by 25 publications

(16 citation statements)

References 53 publications

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“…The visual molecular dynamics package is applied for visualization (Humphrey et al, 1996). All atoms in this model were applied with the parameters in the polymer consistent force field plus, which had been approved useful in the applications of kerogen models (Collell et al, 2014;Liu et al, 2020;Yang et al, 2020b), and the parameters between different atoms were calculated by Waldman-Hagler combining rules (Waldman and Hagler, 1993). The electrostatic interaction was controlled by the Ewald method (York et al, 1993), and the Van der Waals interaction was handled by the Lennard-Jones equation.…”

Section: Molecular Modelsmentioning

confidence: 99%

Stability analysis of the water bridge in organic shale nanopores: A molecular dynamic study

Liu¹,

Zhang²,

Sun³

2022

Capillarity

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In the last decades, shale gas development has relieved the global energy crisis and slowed global warming problems. The water bridge plays an important role in the process of shale gas diffusion, but the stability of the water bridge in the shale nanochannel has not been revealed. In this work, the molecular dynamics method is applied to study the interaction between shale gas and water bridge, and the stability can be tested accordingly. CO 2 can diffuse into the liquid H 2 O phase, but CH 4 only diffuses at the boundary of the H 2 O phase. Due to the polarity of H 2 O molecules, the water bridge presents the wetting condition according to model snapshots and one-dimensional analyses, but the main body of the water bridge in the two-dimensional contour shows the non-wetting condition, which is reasonable. Due to the effect of the molecular polarity, CO 2 prefers to diffuse into kerogen matrixes and the bulk phase of water bridge. In the bulk of the water bridge, where the interaction is weaker, CO 2 has a lower energy state, implies that it has a good solubility in the liquid H 2 O phase. Higher temperature does not facilitate the diffusion of CO 2 molecules, and higher pressure brings more CO 2 molecules and enhances the solubility of CO 2 in the H 2 O phase, in addition, a larger ratio of CO 2 increases its content, which does the same effects with higher pressures. The stability of the water bridge is disturbed by diffused CO 2 , and its waist is the weakest position by the potential energy distribution.

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Section: Molecular Modelsmentioning

confidence: 99%

Stability analysis of the water bridge in organic shale nanopores: A molecular dynamic study

Liu¹,

Zhang²,

Sun³

2022

Capillarity

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“…However, if only the vicinity of the organic pores is considered, all organic pore surfaces of different shapes can be approximated as a plane. As a result of the existence of defects and different elements in the plane of the shale, charges are distributed on the interface. − Therefore, the simulation model can be simplified as an interface that is modified on the basis of graphene, as shown in Figure a. To describe different types of the interface, − positive and negative charges with the charge magnitudes of 1.0e are alternately arranged in carbon atoms of the graphene and the bond length ( l ) between carbon atoms in graphene is variable, as shown in Figure b.…”

Section: Methodology and Simulation Methodsmentioning

confidence: 99%

“…The compositions of the shale in different areas are also different . Because of the different chemical contents in the shale, most shales have charged compounds, − which lead to complex interactions between the interface and gas/water. In this way, the understanding of the dynamic behavior of the gas on the interface in water solution is important to the production strategy design of the shale gas and has great value for natural gas extraction, device gas sensitivity, atmospheric degassing, and microfluidic applications.…”

Section: Introductionmentioning

confidence: 99%

Heterogeneous Effect of Organic Matter on Accumulation Behaviors of Shale Gas in Water

Zhang

Hao

et al. 2022

Energy Fuels

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Hydraulic fracturing technology is widely used in unconventional oil and gas exploitation. The existence of water makes the interactions between oil and gas and the interface more complex. Therefore, it is important to understand the interaction between gas and solid in a water environment. In the paper, we construct a generalized charged plate to study the accumulation and diffusion of shale gas on the solid interface in a water environment. The atomic arrangement of the charged interface has an essential influence on the state of the gas accumulation. With the increase of the interfacial bond length, the accumulation ability of the gas is reduced. The accumulation of the gas and water on the interface shows a mutually competitive relationship. The law of change is attributed to the interaction between water molecules and the interface. The longer bond length of the interface makes the water molecules near the interface more orderly, and it is difficult for gas molecules to stay at the interface.

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“…Apart from the mesh method, the particle method, such as the molecular dynamics, was also applied to the multi-phase problems, revealing the mechanism of phase behaviors at the atomic scale [ 16 , 17 , 18 , 19 ]. The smoothed particle hydrodynamics (SPHs) method, a mesh-free method, is fully particle discretized [ 20 ], which is good at dealing with the free surface and large deformation problems [ 6 , 21 ].…”

Section: Introductionmentioning

confidence: 99%

Study of the Imbibition Phenomenon in Porous Media by the Smoothed Particle Hydrodynamic (SPH) Method

Liu

Tao

Sun

2022

Entropy

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Over recent decades, studies in porous media have focused on many fields, typically in the development of oil and gas reservoirs. The imbibition phenomenon, a common mechanism affecting multi-phase flows in porous media, has shown more significant impacts on unconventional reservoir development, where the effect of the pore space increases with decreased pore sizes. In this paper, a comprehensive SPH method is applied, considering the binary interactions among the particles to study the imbibition phenomenon in porous media. The model is validated with physically meaningful results showing the effects of surface tension, contact angle, and pore structures. A heterogeneous porous medium is also constructed to study the effect of heterogeneity on the imbibition phenomenon; it can be referred from the results that the smaller pore throats and wetting surfaces are more preferred for the imbibition. The results show that the SPH method can be applied to solve the imbibition problems, but the unstable problem is still a sore point for the SPH method.

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Multicomponent Shale Oil Flow in Real Kerogen Structures via Molecular Dynamic Simulation

Cited by 25 publications

References 53 publications

Stability analysis of the water bridge in organic shale nanopores: A molecular dynamic study

Stability analysis of the water bridge in organic shale nanopores: A molecular dynamic study

Heterogeneous Effect of Organic Matter on Accumulation Behaviors of Shale Gas in Water

Study of the Imbibition Phenomenon in Porous Media by the Smoothed Particle Hydrodynamic (SPH) Method

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