Molecular simulation of methane adsorption in shale based on grand canonical Monte Carlo method and pore size distribution

Liu, Yu; Zhu, Yanming; Wu, Li; Xiang, Jianhua; Wang, Yang; Li, Jiahong; Zeng, Fangui

doi:10.1016/j.jngse.2016.01.046

Cited by 95 publications

(65 citation statements)

References 37 publications

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“…5). This is because the sorption potential from both side of pore wall surface overlaps when the pore size is smaller than 2 nm1214353640, which makes the interaction between gas and clay surface stronger. The overlap of the sorption potential in micropores makes the gas density higher in the smaller pore size, this is consistent with the gas density profile shown in Fig.…”

Section: Resultsmentioning

confidence: 99%

“…In the clay-gas system, the adsorption behavior is governed by the combination of gas-surface and gas-gas interactions, which are dominated by both van der Waals forces and coulomb forces1214. The van der Waals interactions between pseudoatoms, which belong to different molecules, are described by pairwise-additive Lennard-Jones 12–6 potentials25.…”

Section: Methodsmentioning

confidence: 99%

“…Molecular simulation methods, on the other hand, have been recently introduced to investigate the gas adsorption mechanisms in both kerogen and clay over large pressure and temperature ranges10111213141516. However, there is still some insufficiency in the molecular simulation investigation which needs to be further studied.…”

mentioning

confidence: 99%

“…Secondly, the suitability of simulation system was usually not discussed before the simulations in the previous studies. Thirdly, the expected bulk gas density, which will be used when calculating the excess adsorption amount, was commonly obtained by the equation of state rather than the simulations111218. However, the difference in bulk gas density obtained by these two methods will induce uncertainties to the excess adsorption amount.…”

mentioning

confidence: 99%

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Research of CO2 and N2 Adsorption Behavior in K-Illite Slit Pores by GCMC Method

Chen

Zhang

Han

et al. 2016

Sci Rep

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Understanding the adsorption mechanisms of CO2 and N2 in illite, one of the main components of clay in shale, is important to improve the precision of the shale gas exploration and development. We investigated the adsorption mechanisms of CO2 and N2 in K-illite with varying pore sizes at the temperature of 333, 363 and 393 K over a broad range of pressures up to 30 MPa using the grand canonical Monte Carlo (GCMC) simulation method. The simulation system is proved to be reasonable and suitable through the discussion of the impact of cation dynamics and pore wall thickness. The simulation results of the excess adsorption amount, expressed per unit surface area of illite, is in general consistency with published experimental results. It is found that the sorption potential overlaps in micropores, leading to a decreasing excess adsorption amount with the increase of pore size at low pressure, and a reverse trend at high pressure. The excess adsorption amount increases with increasing pressure to a maximum and then decreases with further increase in the pressure, and the decreasing amount is found to increase with the increasing pore size. For pores with size greater larger than 2 nm, the overlap effect disappears.

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Section: Resultsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

mentioning

confidence: 99%

mentioning

confidence: 99%

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Research of CO2 and N2 Adsorption Behavior in K-Illite Slit Pores by GCMC Method

Chen

Zhang

Han

et al. 2016

Sci Rep

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“…The amount of bulk gas in the adsorbed phase ( S 2 in Figure ) is calculated as

n_{bulk} = italicSr ρ_{bulk}

where ρ bulk is the density of the bulk methane, n bulk is the amount of gas in the adsorbed phase with bulk density, and S represents the surface area of the pores that are effective for methane (0.7–7 nm; Kowalczyk et al, ; Liu et al, ; Rexer et al, ; Yang et al, ). For a known surface area and density distribution, the absolute adsorption amount can be calculated by equation :

n_{ab} = S \int_{r_{1}}^{r_{2}} normalρdr = italicSa \frac{1}{σ \sqrt{2 π}} \int_{- \infty}^{r_{2}} exp ((), - \frac{{((), r - 0.4 \times 10^{- 7})}^{2}}{2 σ^{2}}) italicdr - 0.5 a

where n ab is the absolute adsorption amount.…”

Section: Modelingmentioning

confidence: 99%

Experimental and Modeling Study of Methane Adsorption onto Partially Saturated Shales

Wang

Wan

Tokunaga

et al. 2018

Water Resources Research

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Shale gas equilibrates through gas‐liquid‐solid interactions in reservoirs, but the role of moisture is rarely investigated. To determine how adsorbed water influences methane behavior, three carboniferous shale samples from the Qaidam Basin, China, were humidified at five levels up to a relative humidity of 89%, and their methane capacities at pressures up to 12 MPa were studied. The experimental results indicate that two water‐related mechanisms, “water blocking for methane transport” and “surface competition for gas‐solid interaction,” are primarily responsible for the methane capacity variations. A compositional comparison suggests that a high abundance of clay minerals plays a favorable role in methane migration by retaining water in interlayer pores. Based on the experimental data, an optimized method for calculating the adsorption amount based on an approximation of density distribution is proposed. The model predicts the average thickness of the adsorption layer and the adsorbed methane density distribution on the surface at a given pressure. The methane adsorption layer “thins” in a stepped pattern by up to 45% in the presence of water, with little further change observed at relative humidities greater than 75% in the studied samples.

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A new approach for modeling adsorption kinetics and transport of methane and carbon dioxide in shale

Xian

Miao

et al. 2022

AIChE Journal

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In this article, a new approach is proposed to investigate adsorption kinetics and transport of gases in shale. Due to co‐existence of pores with different size in the shale, a set of adsorption processes happened in pores of different sizes are considered. A first‐order multi‐process model is developed, which can perfectly fit the adsorption kinetic data of CH4 and CO2 obtained at different temperatures. The modeling and pore characterization results indicate that an adsorption process happens in micropores/mesopores (<50 nm) and another adsorption process happens in macropores (>50 nm) in the Wufeng shale. Gas diffusion mechanism is dominant in micropores/mesopores, and gas seepage mechanism is dominant in macropores. The effective diffusivity of CO2 is smaller than that of CH4, because the adsorption of large amount of CO2 in the pores hinders its diffusion. The coefficients related to the diffusion and seepage have no obvious trend with temperature.

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Molecular simulation of methane adsorption in shale based on grand canonical Monte Carlo method and pore size distribution

Cited by 95 publications

References 37 publications

Research of CO2 and N2 Adsorption Behavior in K-Illite Slit Pores by GCMC Method

Research of CO2 and N2 Adsorption Behavior in K-Illite Slit Pores by GCMC Method

Experimental and Modeling Study of Methane Adsorption onto Partially Saturated Shales

A new approach for modeling adsorption kinetics and transport of methane and carbon dioxide in shale

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