Molecular dynamic simulation of the impact of thermal maturity and reservoir temperature on the contact angle and wettability of kerogen

Jagadisan, Archana; Heidari, Zoya

doi:10.1016/j.fuel.2021.122039

Cited by 33 publications

(14 citation statements)

References 25 publications

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“…Meanwhile, Figure 11 and Table 1 show that with a decreasing C/O ratio, the wetting contact angle of the oxygen-containing functional graphite surface decreases from 76.7 to 68.2°, that is, with a decreasing C/O ratio, the wetting contact angle of the oxygen-containing functional graphite surface decreases, and the surface is more hydrophilic, indicating that the oxygen-containing functional groups on the graphite surface increase, the water humidity on the surface strengthens, and the adsorption on water molecules is enhanced. These findings agree with previous reports (Hu et al,; 21 Jagadisan et al, 19 ), indicating that the wetting contact angle of the kerogen surface decreased with decreasing C/O ratio. This is because, after oxygen-containing functionalization treatment on the surface of the graphite, the hydroxyl and carboxyl groups are polar functional groups and water molecules are also polar molecules.…”

Section: Resultssupporting

confidence: 93%

“…Abramov et al investigated the wetting behaviors of hydroxylated quartz with saturated pentyl groups based on molecular simulation methods and found that the hydrophilic hydroxylated quartz saturated with pentyl groups can exhibit strong hydrophobicity. Jagadisan et al studied the effects of thermal maturity and temperature on the wettability behaviors of a kerogen surface by the molecular dynamics simulation method. Chen et al applied the molecular dynamics simulation method to simulate different functional groups on the silica surface and found that the contact angle of the silica surface can change greatly with different functional groups.…”

Section: Introductionmentioning

confidence: 99%

“…Additionally, Hu et al, Ambrose et al, Mosher et al, Wang et al, and Liu et al simplified the kerogen molecular structure model into a graphite structure model and carried out relevant research, indicating that it is feasible to approximate the graphite structure model to the kerogen structure model. To study the wettability behavior of solid surfaces based on molecular simulation methods, it is necessary to build a smooth surface, − while the molecular structure model of kerogen is mostly a network structure. − Therefore, in this study, the graphite structure model is used to approximate the kerogen structure model to study the wetting behavior. Meanwhile, in the process of kerogen evolution, hydrocarbon composition changes, resulting in changes in the hydrogen–carbon and oxygen–carbon ratios.…”

Section: Introductionmentioning

confidence: 99%

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Molecular Dynamics Simulation and Experimental Studies of the Wettability Behaviors of Shales

et al. 2022

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The wettability behaviors of nanoscale pores in shales from Longmaxi Formation in the Sichuan Basin of South China, which contain quartz pores, illite pores, and organic matter pores, were investigated using the molecular dynamics simulation and experimental methods, and the organic matter surface was approximated by grafting oxygenated functional groups onto a graphite surface. The distribution characteristics of a water–methane system in organic matter pores were studied. The results indicate that the organic matter pore network and the inorganic pore network in shales show cross-distribution characteristics. The speed of spontaneous imbibition of oil is less than that of water, and the spontaneous imbibition mass of oil increases with increasing the total organic carbon (TOC) contents. The surfaces of illite and quartz mineral are hydrophilic. With the increase in oxygen-containing functional groups, the interaction energy between the organic matter surface and water molecules decreases, resulting in an increase in the wetting contact angle of the organic matter surface. With increasing temperature, the interaction energy between the organic matter surface and water molecules increases, resulting in a decrease in the wetting contact angle. In symmetrical graphite pore models with different C/O ratios, water molecules are symmetrically spread near the oxygen-functionalized graphite wall, and with a decrease in the C/O ratio, the relative concentration of water molecules increases and the diffusion coefficient decreases. In contrast, methane molecules are gathered and distributed in the center of the pore. In an asymmetric graphite pore model with different C/O ratios, water molecules are asymmetrically spread near the oxygen-functionalized graphite wall, whereas methane molecules are concentrated and spread in the pore center. The side with a lower C/O ratio has stronger hydrophilicity and a higher relative concentration of water molecules, whereas the side with a higher C/O ratio has stronger hydrophobicity and a lower relative concentration of water molecules.

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Section: Resultssupporting

confidence: 93%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Molecular Dynamics Simulation and Experimental Studies of the Wettability Behaviors of Shales

et al. 2022

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“…To obtain more information on H 2 O and other components, the two-dimensional contours of density and potential energy are counted in the computational domain. There is always a problem that many scholars have discussed, and it is the wettability problem(Hu et al, 2015;Jagadisan and Heidari, 2022;Zhou et al, 2022). Common sense is that H 2 O is nonwetting on the organic surface, but the wetting behaviors of H 2 O always show the wetting condition on the kerogen surface(Hu et al, 2016;Jagadisan and Heidari, 2019;Zhou et al, 2019b).…”

mentioning

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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“…Such adsorption is facilitated by the significant presence of aqueous solution in kerogen nanopores 24 . The imbibition of aqueous solution into porous kerogen structure depends on kerogen hydrophobicity 25 and kerogen can be a hydrophilic material 26 , 27 . Kerogen maturation reduces H/C and O/C ratios over time and therefore increases the hydrophobicity of the material 28 , 29 .…”

Section: Introductionmentioning

confidence: 99%

Carbon dioxide-enhanced metal release from kerogen

Wang

2022

Sci Rep

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Heavy metals released from kerogen to produced water during oil/gas extraction have caused major enviromental concerns. To curtail water usage and production in an operation and to use the same process for carbon sequestration, supercritical CO2 (scCO2) has been suggested as a fracking fluid or an oil/gas recovery agent. It has been shown previously that injection of scCO2 into a reservoir may cause several chemical and physical changes to the reservoir properties including pore surface wettability, gas sorption capacity, and transport properties. Using molecular dynamics simulations, we here demonstrate that injection of scCO2 might lead to desorption of physically adsorbed metals from kerogen structures. This process on one hand may impact the quality of produced water. On the other hand, it may enhance metal recovery if this process is used for in-situ extraction of critical metals from shale or other organic carbon-rich formations such as coal.

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Molecular dynamic simulation of the impact of thermal maturity and reservoir temperature on the contact angle and wettability of kerogen

Cited by 33 publications

References 25 publications

Molecular Dynamics Simulation and Experimental Studies of the Wettability Behaviors of Shales

Molecular Dynamics Simulation and Experimental Studies of the Wettability Behaviors of Shales

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

Carbon dioxide-enhanced metal release from kerogen

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