Molecular simulation of methane adsorption in micro- and mesoporous carbons with applications to coal and gas shale systems

Mosher, Keith; He, Jiajun; Liu, Yangyang; Rupp, Erik C.; Wilcox, Jennifer

doi:10.1016/j.coal.2013.01.001

Cited by 569 publications

(449 citation statements)

References 25 publications

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“…Building upon recent studies, the complex porous structure of shale is ideally modeled as a slit-shaped pore, which is composed of two carbon walls fixed at the top and bottom xy planes. 7,31 For all the simulations, the slit-shaped pore has dimensions of 4 nm in the x direction and 20 nm in the y direction. The value in the z direction can be adjusted to model different widths.…”

Section: Simulation Models and Methodsmentioning

confidence: 99%

“…In practical working condition, shale gas is stored as bulk-like and adsorbed layers in different pores ranging from micropores (< 2.0 nm) to macropores (> 50.0 nm). [5][6][7][8] The multiple pore types from nano porosity to wellbore lead to multiscale gas flow mechanisms, which complicates and inhibits the exploitation of shale gas. [9][10][11] Hence, it is necessary to investigate these flow mechanisms thoroughly.…”

Section: Introductionmentioning

confidence: 99%

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Channel-width dependent pressure-driven flow characteristics of shale gas in nanopores

Chen

Fan

et al. 2017

AIP Advances

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Understanding the flow characteristics of shale gas especially in nanopores is extremely important for the exploitation. Here, we perform molecular dynamics (MD) simulations to investigate the hydrodynamics of methane in nanometre-sized slit pores. Using equilibrium molecular dynamics (EMD), the static properties including density distribution and self-diffusion coefficient of the confined methane are firstly analyzed. For a 6 nm slit pore, it is found that methane molecules in the adsorbed layer diffuse more slowly than those in the bulk. Using nonequilibrium molecular dynamics (NEMD), the pressure-driven flow behavior of methane in nanopores is investigated. The results show that velocity profiles manifest an obvious dependence on the pore width and they translate from parabolic flow to plug flow when the width is decreased. In relatively large pores (6 – 10 nm), the parabolic flow can be described by the Navier-Stokes (NS) equation with appropriate boundary conditions because of its slip flow characteristic. Based on this equation, corresponding parameters such as viscosity and slip length are determined. Whereas, in small pores (∼ 2 nm), the velocity profile in the center exhibits a uniform tendency (plug flow) and that near the wall displays a linear increase due to the enhanced mechanism of surface diffusion. Furthermore, the profile is analyzed and fitted by a piecewise function. Under this condition, surface diffusion is found to be the root of this anomalous flow characteristic, which can be negligible in large pores. The essential tendency of our simulation results may be significant for revealing flow mechanisms at nanoscale and estimating the production accurately.

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Section: Simulation Models and Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Channel-width dependent pressure-driven flow characteristics of shale gas in nanopores

Chen

Fan

et al. 2017

AIP Advances

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“…Because of a large amount of developed micropores in the shales, the adsorption behavior of gas in micropores can be significantly different from that in mesopores or macropores (Mosher et al, 2013). Instead of the surface adsorption mechanism described by the Brunauer-Emmett-Teller (BET) theory, the adsorption behavior in micropores is the filling of gas.…”

Section: Dubinin-radushkevich Equationmentioning

confidence: 99%

Quantitative characterization of micropore structure for organic-rich Lower Silurian shale in the Upper Yangtze Platform, South China: Implications for shale gas adsorption capacity

Chen

Jiang

Liu

et al. 2017

Adv. Geo-Energ. Res.

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The pores in shales are mainly of nanometer-scale, and their pore size distribution is very important for shale gas storage and adsorption capacity, especially micropores having widths less than 2 nm, which contribute to the main occurrence space for gas adsorption. This study is focused on the organic-rich Lower Silurian black shale from four wells in the Upper Yangtze Platform, and their total organic carbon (TOC), mineralogical composition and micropore characterization were investigated. Low pressure CO2 adsorption measurement was conducted at 273.15 K in the relative pressure range of 0.0001-0.03, and the micropore structure was characterized by Dubinin-Radushkevich (DR) equation and density functional theory (DFT) method and then the relationship between micropore structure and shale gas adsorption capacity was discussed. The results indicated that (1) The Lower Silurian shale have high TOC content in the range of 0.92-4.96%, high quartz content in the range of 30.6-69.5%, and high clays content in the range of 24.1-51.2%. The TOC content shows a strong positive relationship with the quartz content which suggests that the quartz is mainly biogenic in origin. (2) The micropore volume varies from 0.12 cm 3 /100 g to 0.44 cm 3 /100 g and micropore surface area varies from 4.97 m 2 /g to 17.94 m 2 /g. Both of them increase with increasing TOC content, indicating TOC is the key factor to control the micropore structure of the Lower Silurian shale. (3) Low pressure CO2 adsorption measurement provides the most suitable detection range (0.3-1.5 nm) and has high reliability and accuracy for micropore structure characterization. (4) The TOC content is the key factor to control gas adsorption capacity of the Lower Silurian shale in the Upper Yangtze Platform.

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“…Pores are subdivided into micropores (pore width <2 nm), mesopores (pore width between 2-50 nm) and macropores (pore width >50 nm) according to the classification of International Union of Pure and Applied Chemistry (IUPAC) [9]. It has been found that a considerable part of gas occurs in an adsorbed state within micro-and mesopores of gas shales [3,4,[10][11][12]. Elucidating the complex pore networks in gas shales has become a strategic subject because many studies have shown that shale pore structure is one of the most important factors controlling gas capacity [1][2][3][4][10][11][12].…”

Section: Introductionmentioning

confidence: 99%

“…It has been found that a considerable part of gas occurs in an adsorbed state within micro-and mesopores of gas shales [3,4,[10][11][12]. Elucidating the complex pore networks in gas shales has become a strategic subject because many studies have shown that shale pore structure is one of the most important factors controlling gas capacity [1][2][3][4][10][11][12]. Several measurement techniques have successfully been developed to characterize the complex pore systems such as small-angle and ultra small angle neutron scattering (SANS/ USANS), low-pressure gas adsorption, mercury injection capillary pressure (MICP), and scanning electron microscopy (SEM) [5,[13][14][15][16][17].…”

Section: Introductionmentioning

confidence: 99%

Evolution of nanoporosity in organic-rich shales during thermal maturation

Chen

Xiao

2014

Fuel

348

186

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Molecular simulation of methane adsorption in micro- and mesoporous carbons with applications to coal and gas shale systems

Cited by 569 publications

References 25 publications

Channel-width dependent pressure-driven flow characteristics of shale gas in nanopores

Channel-width dependent pressure-driven flow characteristics of shale gas in nanopores

Quantitative characterization of micropore structure for organic-rich Lower Silurian shale in the Upper Yangtze Platform, South China: Implications for shale gas adsorption capacity

Evolution of nanoporosity in organic-rich shales during thermal maturation

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