Molecular simulation of the CH4/CO2/H2O adsorption onto the molecular structure of coal

Xiang, Jianhua; Zeng, Fangui; Liang, Huzhen; Li, Bin; Song, Xiaoxia

doi:10.1007/s11430-014-4849-9

Cited by 125 publications

(133 citation statements)

References 43 publications

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“…With domestic and foreign scholars' deep examination of this problem, the adsorption and diffusion process of shale gas and coalbed methane were studied using the average unit structure of organics or organic structure fragments. This has achieved good results for the adsorption and diffusion process of coalbed methane [41,42]. Hu et al used a molecular simulation to research the adsorption and diffusion of CH 4 and CO 2 in coal.…”

Section: Introductionmentioning

confidence: 99%

Study on the Adsorption, Diffusion and Permeation Selectivity of Shale Gas in Organics

Wang

Liu

et al. 2017

Energies

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Abstract:As kerogen is the main organic component in shale, the adsorption capacity, diffusion and permeability of the gas in kerogen plays an important role in shale gas production. Based on the molecular model of type II kerogen, an organic nanoporous structure was established. The Grand Canonical Monte Carlo (GCMC) and Molecular Dynamics (MD) methods were used to study the adsorption and diffusion capacity of mixed gas systems with different mole ratios of CO 2 and CH 4 in the foregoing nanoporous structure, and gas adsorption, isosteric heats of adsorption and self-diffusion coefficient were obtained. The selective permeation of gas components in the organic pores was further studied. The results show that CO 2 and CH 4 present physical adsorption in the organic nanopores. The adsorption capacity of CO 2 is larger than that of CH 4 in organic pores, but the self-diffusion coefficient of CH 4 in mixed gas is larger than that of CO 2 . Moreover, the self-diffusion coefficient in the horizontal direction is larger than that in the vertical direction. The mixed gas pressure and mole ratio have limited effects on the isosteric heat and the self-diffusion of CH 4 and CO 2 adsorption. Regarding the analysis of mixed gas selective permeation, it is concluded that the adsorption selectivity of CO 2 is larger than that of CH 4 in the organic nanopores. The larger the CO 2 /CH 4 mole ratio, the greater the adsorption and permeation selectivity of mixed gas in shale. The permeation process is mainly controlled by adsorption rather than diffusion. These results are expected to reveal the adsorption and diffusion mechanism of gas in shale organics, which has a great significance for further research.

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Section: Introductionmentioning

confidence: 99%

Study on the Adsorption, Diffusion and Permeation Selectivity of Shale Gas in Organics

Wang

Liu

et al. 2017

Energies

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“…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%

“…However, the difference in bulk gas density obtained by these two methods will induce uncertainties to the excess adsorption amount. Fourthly, the excess adsorption amount was conventionally expressed per unit mass of adsorbent1518 to compare with experimental measurements in previous studies. But to the best of our knowledge, the comparability between these two results (simulation and experiment) has to be further discussed.…”

mentioning

confidence: 99%

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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“…Density Functional Theory may be also used for modeling of adsorption on heterogeneous surface of coal (with Monte Carlo method), and the resultant adsorption energy for CO 2 is about 16.4 kJ/mole . On the other hand, the adsorption energy reported in (Xiang et al 2014), is found to be much higher − 37 kJ/ mole. This might be due to allowance of interactions with surface functional groups, and hence adsorption energy has (2) models, original simulation with optimal parameters for the preliminary assumptions (4) Fig.…”

Section: Discussionmentioning

confidence: 87%

“…13 Submicropores volume distribution U h (red line-total volume, green bars-normalized distribution) and sorption energy parameters Q bc of CH 3 OH sorption on W42 for MSM parameters determined applying GS (1) and AC (2) models, original simulation with optimal parameters for the preliminary assumptions (4). (Color figure online) analogous value to the water adsorption case (Xiang et al 2014).…”

Section: Discussionmentioning

confidence: 98%

Characterization of hard coal properties applying multiple sorption model with parameters determined from qualitative approach to adsorption mechanism identification

Jodłowski

Ziółkowska

2017

Adsorption

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Molecular simulation of the CH4/CO2/H2O adsorption onto the molecular structure of coal

Cited by 125 publications

References 43 publications

Study on the Adsorption, Diffusion and Permeation Selectivity of Shale Gas in Organics

Study on the Adsorption, Diffusion and Permeation Selectivity of Shale Gas in Organics

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

Characterization of hard coal properties applying multiple sorption model with parameters determined from qualitative approach to adsorption mechanism identification

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