Molecular simulation of CO 2 /CH 4 competitive adsorption in organic matter pores in shale under certain geological conditions

Wang, Xiaoqi; Zhai, Zengqiang; Xu, Jin; Wu, Songtao; Li, Jianming; Sun, Liang; Liu, Xiaodan

doi:10.1016/s1876-3804(16)30100-8

Cited by 63 publications

(26 citation statements)

References 16 publications

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“…Although this CAR tendency is obtained at gaseous state of CO 2 and CH 4 in this study, it corresponds with the variation simulated under supercritical conditions -CO 2 /CH 4 CAR decreases with increasing pressure. 37,38 This indicates the change of CO 2 / CH 4 CAR along with variable pressure complies with a similar law at both subcritical and supercritical states of CO 2 and CH 4 .…”

Section: Resultssupporting

confidence: 52%

CO₂/CH₄ Competitive Adsorption in Shale: Implications for Enhancement in Gas Production and Reduction in Carbon Emissions

Liu

Xie

Elsworth

et al. 2019

Environ. Sci. Technol.

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CO2/CH4 interaction determines the prospects for complementary enhanced gas recovery (EGR) associated with CO2 sequestration in shale. We characterize the competitive adsorption of CO2 and CH4 in shale using low-field NMR. Competitive sorption of CO2 relative to CH4 is defined as the CO2/CH4 competitive adsorption ratio (CO2/CH4 CAR for short) when CO2 and CH4 have the same original partial pressure in shale. Results indicate the CO2/CH4 CAR decreases with the logarithm of increasing pressure. Observed CO2/CH4 CARs are on the order of 4.28–5.81 (YDN-1) to 3.43–5.57 (YDN-2), describing the remarkable competitive advantage of CO2 sorption relative to CH4 for shale. Results also indicate that increasing the CO2/CH4 pressure ratio (1) increases the adsorption capacity of shales to CO2 and decreases that to CH4 logarithmically with pressure, and (2) boosts CO2–CH4 displacement and generates greater EGR efficiency in shale, where the EGR efficiency can be inferred by the CO2/CH4 pressure ratio using a Langmuir-like function. Furthermore, the maximum sequestration capacity of adsorbed CO2 during CO2–CH4 competition is on the order of ∼3.87 cm3/g (YDN-1) to ∼5.13 cm3/g (YDN-2). These promising results for EGR and CO2 storage reveal the considerable potential for carbon capture and geological sequestration in shale.

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Section: Resultssupporting

confidence: 52%

CO₂/CH₄ Competitive Adsorption in Shale: Implications for Enhancement in Gas Production and Reduction in Carbon Emissions

Liu

Xie

Elsworth

et al. 2019

Environ. Sci. Technol.

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“…The adsorption law is that a larger molecular dynamics diameter corresponds to a smaller adsorption capacity. 24 The saturated adsorption pressure of CO 2 is approximately 8 MPa, which is significantly lower than O 2 and CO. The CO 2 and O 2 adsorption capacity cross point moves backward with increasing temperature.…”

Section: Resultsmentioning

confidence: 94%

Investigation of Competitive Adsorption Properties of CO/CO₂/O₂ onto the Kailuan Coals by Molecular Simulation

et al. 2022

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To reveal the CO, CO 2 , and O 2 adsorption properties of two bituminous coals at different pressures and temperatures, the molecular unit-cell structures of two types of bituminous coal are constructed (C 1180 H 960 O 120 N 20 and C 1160 H 860 O 80 N 20 ) by Fourier transform infrared (FTIR) spectroscopy. The bituminous coal molecular FTIR spectroscopic curve is calculated by quantum chemistry, and the results are consistent with the experimental curve. The isothermal adsorption curves of the single-component gases CO, CO 2 , and O 2 conform to the Langmuir equation from 20 to 60 °C. The adsorption simulations are mainly performed using grand canonical Monte Carlo (GCMC) methods. The amount of adsorption decreases with increasing temperature at the same pressure, and CO 2 can be the first to reach adsorption saturation at the same temperature. The CO 2 /CO adsorption selectivity for binary gas mixtures has apparent advantages in low-pressure or shallow buried coal seams. The adsorption selectivity of O 2 /CO varying under different pressures is not obvious. The high amount of CO inhibits the adsorption capacity of CO 2 and O 2 . In other words, the effect of injecting CO 2 to control fire extinguishing in bituminous coal seams with high abnormal CO concentrations is not significant.

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“…Pierre Billemont et alstudied the sorption and isosteric heat of CH 4 and CO 2 in the graphene model, and analyzed the influence of water on gas adsorption [6].Jin et alstudied the the CH 4 and CO 2 density distribution in the montmorillonite pore and influence of pressure is discussed [7].Sui and Yao investigated the adsorption of CH 4 and CO 2 in the organic kerogen,they found that Langmuir law suit to describe the adsorption of CH 4 and CO 2 in the pores of organic matter [8].Wang et alresearched the CO 2 and CH 4 competitive adsorption in organic matter pores under certain geological conditions.Geothermal gradient and the pressure coefficient are take into consideration.The results show that the pressure coefficient has a stronger effect on CH 4 adsorption,selectivity of CO 2 in organic matter model decrease with the increase of temperature and pressure [9].In study by Jin and Firoozabadi,it shown that effect of pressure on the sorption of n-butane/CH 4 and n-butane/CO 2 in the graphene slit pores [10].Among the works mentioned above,many remarkbale conclusions are drew,but the sorption and configurations of CO 2 /CH 4 in the pores for different ratios still needs further discussion.This work investigates the reationship between buried depth,gas composition and CH 4 /CO 2 sorption,the molecular configurations and adsorption selectivity of CO 2 over CH 4 in order to predict the feasibility for applying use CO 2 to enhanc shale gas recovery and sequestrate CO 2 in depleted shale reservoirs.…”

Section: Introductionmentioning

confidence: 93%

Adsorption of CO2/CH4 in shale organic nanoparticles:A molecular simulation study

Fan¹,

Du²

2018

Proceedings of the 2018 7th International Conference on Energy, Environment and Sustainable Development (ICEESD 2018)

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Shale gas is a kind of unconventional gas,but it is difficult to exploit because of the low permeability and porosity of shale.In recent years,with the larger emission of CO 2 ,how to use CO 2 to enhanc shale gas recovery(CO 2-ESGR)and sequestrate CO 2 effectively is a topic of common concern.Besides the experiment and theory,Molecular simulation is another research method which can describe the competition adsorption law of CH 4 and CO 2 in a more profound and microscopic way.In the current work,molecular simulations have been carried out using a grand canonical Monte Carlo method and molecular dynamics method to study the competitive adsorption of CH 4 and CO 2 in the carbon-based slit pores of a given width.The burial depth,composition and other factors were studied,and the density distribution of CH 4 and CO 2 in the pore and the adsorption selectivity of CO 2 over CH 4 are also analyzed.The results indicated that adsorption amount of CO 2 is almost constant,while CH 4 sorption is increasingn with the increase of buried depth.Furthermore,under the same temperature and pressure,CO 2 has a higher adsorption capacity and isosteric heat.In the case of ratio of CH 4 :CO 2 =1:1,there is a large proportion of CO 2 in the pore wall.The CO 2 of adsorbate state is parallel to the pore surface.The higher CO 2 ratio,the larger selectivity of graphene for CO 2 relative to CH 4 ,which reflected the larger CO 2 adsorption capacity.

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Molecular simulation of CO 2 /CH 4 competitive adsorption in organic matter pores in shale under certain geological conditions

Cited by 63 publications

References 16 publications

CO₂/CH₄ Competitive Adsorption in Shale: Implications for Enhancement in Gas Production and Reduction in Carbon Emissions

CO₂/CH₄ Competitive Adsorption in Shale: Implications for Enhancement in Gas Production and Reduction in Carbon Emissions

Investigation of Competitive Adsorption Properties of CO/CO₂/O₂ onto the Kailuan Coals by Molecular Simulation

Adsorption of CO2/CH4 in shale organic nanoparticles:A molecular simulation study

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Molecular simulation of CO 2 /CH 4 competitive adsorption in organic matter pores in shale under certain geological conditions

Cited by 63 publications

References 16 publications

CO2/CH4 Competitive Adsorption in Shale: Implications for Enhancement in Gas Production and Reduction in Carbon Emissions

CO2/CH4 Competitive Adsorption in Shale: Implications for Enhancement in Gas Production and Reduction in Carbon Emissions

Investigation of Competitive Adsorption Properties of CO/CO2/O2 onto the Kailuan Coals by Molecular Simulation

Adsorption of CO2/CH4 in shale organic nanoparticles:A molecular simulation study

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CO₂/CH₄ Competitive Adsorption in Shale: Implications for Enhancement in Gas Production and Reduction in Carbon Emissions

CO₂/CH₄ Competitive Adsorption in Shale: Implications for Enhancement in Gas Production and Reduction in Carbon Emissions

Investigation of Competitive Adsorption Properties of CO/CO₂/O₂ onto the Kailuan Coals by Molecular Simulation