Small-molecule gas sorption and diffusion in coal: Molecular simulation

Hu, Haixiang; Li, Xiaochun; Fang, Zhiming; N, Wei; Li, Qianshu

doi:10.1016/j.energy.2010.03.028

Cited by 179 publications

(158 citation statements)

References 28 publications

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“…The results showed that the order of magnitude of CO 2 diffusion coefficient in coal was at 10 −9 m 2 /s, which was close to the experimental results. Combined with the Maxwell-Stefan diffusion theory, Hu calculated the mutual diffusion coefficients of mixtures [43]. The adsorption capacity of CO 2 is greater than that of CH 4 under a certain temperature and pressure.…”

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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“…As shown in the latest surveys, there is much interest in the method of CO 2 capture, utilization, and storage (CCUS) which has been considered one of the most useful means to control the level of rising global CO 2 (Bachu 2008;Hou et al 2012;Yang et al 2012;Mitiku and Bauer 2013;Brown et al 2014;Bai et al 2015;Liu et al 2015a, b). Under this circumstance, storing CO 2 in underground unminable coal seams can keep CO 2 in its stable state and increase the output of methane, as trialed in some countries (Damen et al 2005;Hu et al 2010). Although CO 2 is most probably to be sequestered in its natural state owing to its chemical stability, some other means also exist for dealing with CO 2 .…”

Section: Introductionmentioning

confidence: 96%

Effect of water on carbonation of mineral aerosol surface models of kaolinite: a density functional theory study

et al. 2015

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Gas-solid interfacial phenomena always play a significant role in the multiphase process in atmospheric chemistry. The mineral aerosols have desirable interfacial reactivity on the carbonation of kaolinite. In addition, carbonation of kaolinite may play a role in carbon dioxide capture. It is not well-known about the mechanisms of this reaction. In this paper, the carbonation of kaolinite cluster models with or without water on the atomic scale is studied. We simulate the corresponding reaction paths and accurately calculate the transition states with the homologous enthalpies via using the density functional theory (DFT) method. The study shows that the reaction barriers are lowered down seriously with the existence of water. In addition, water can help stabilize the reaction regions thereby firming the structure of carbonated product.

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“…The feasibility of this solution has, especially, been the focus of a detailed research project by a European group under conditions close to those beneath the North Sea (Holloway et al 1996). As reported recently, CO 2 has also been injected into deep un-minable coal seams both as a means of storage and to increase the exploitation of methane using a method similar to that for the enhanced oil recovery (EOR) programs in the Texas oilfields in the United States (Hu et al 2010;Pearce et al 1996). Although carbon dioxide can be sequestered in porous reservoir rocks below a certain depth using the present technology, the problems of storing it in the subsurface cannot be resolved fundamentally due to the possibility of long-term geological disasters when it leaks to the surface.…”

Section: Introductionmentioning

confidence: 99%

Thermodynamics study on the generation of electricity via CO2-mineralization cell

et al. 2015

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Carbon dioxide (CO 2 ) is the principal cause of the greenhouse effect which is due to the excessive consumption of fossil fuels. Several methods have been proposed for reducing CO 2 emissions in the atmosphere but none has been completely successful. Recently, a novel technique called the CO 2 -mineralization cell (CMC) technique, based on CO 2 mineralization and utilization (CMU), was proposed by our group. This converts chemical energy from the CO 2 mineralization reaction into electricity while also producing highly valuable chemical products. However, some confusion and doubts still exist about its theoretical feasibility. Herein, a thermodynamics study and analysis of the CMC were conducted and the feasibility of generating electricity by CO 2 -mineralization reaction confirmed theoretically. The corresponding theoretical electromotive force and the maximum electric energy production per 1t carbon dioxide completely consumed under standard conditions were also calculated, and their influential factors fully discussed.

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Small-molecule gas sorption and diffusion in coal: Molecular simulation

Cited by 179 publications

References 28 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

Effect of water on carbonation of mineral aerosol surface models of kaolinite: a density functional theory study

Thermodynamics study on the generation of electricity via CO2-mineralization cell

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