Understanding gas-enhanced methane recovery in graphene nanoslits via molecular simulations
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Abstract
Shale gas and coalbed methane are energy sources that mainly consist of methane stored in an adsorbed state in the pores of the organic-rich rock and coal seams. In this study, the graphene nanoslit model is employed to model the nanometer slit pores in shale and coal. Grand canonical Monte Carlo and molecular dynamics modeling methods are used to investigate the mechanisms of adsorption and displacement of methane in graphene-based nanoslit pores. It is found that as the width of the slit pore increases, the adsorption amount of gas molecules increases, and the number density profile of adsorbed methane molecules alters from monolayer to multilayer adsorption. The minimum slit pore width at which methane molecules can penetrate the slit pore is determined to be 0.7 nm. Moreover, it is demonstrated that by lowering the temperature, the adsorption rate of the methane increases since the adsorption is an exothermic process. Enhancing methane recovery was investigated by the injection of gases such as CO2 and N2 to displace the adsorbed methane. The comparison of adsorption isotherms of gas molecules provides the following order in terms of the amount of adsorption, CO2 > CH4 > N2, for the same slit pore width and the same temperature and pressure conditions.
Document Type: Original article
Cited as: Bekeshov, D., Ashimov, S., Wang, Y., Wang, L. Understanding gas-enhanced methane recovery in graphene nanoslits via molecular simulations. Capillarity, 2023, 6(1): 1-12. https://doi.org/10.46690/capi.2023.01.01
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Abdulsalam, J., Mulopo, J., Bada, S. O., et al. Equilibria and isosteric heat of adsorption of methane on activated carbons derived from South African coal discards. ACS Omega, 2020, 5(50): 32530-32539.
Akkutlu, I. Y., Fathi, E. Multiscale gas transport in shales with local kerogen heterogeneities. SPE Journal, 2012, 17(4): 1002-1011.
Ammendola, P., Raganati, F., Chirone, R. CO2 adsorption on a fine activated carbon in a sound assisted fluidized bed: Thermodynamics and kinetics. Chemical Engineering Journal, 2017, 322: 302-313.
Asif, M., Wang, L., Wang, R., et al. Mechanisms in CO2- enhanced coalbed methane recovery process. Advances in Geo-Energy Research, 2022, 6(6): 531-534.
Baykasoglu, C., Mert, H., Deniz, C. U. Grand canonical Monte Carlo simulations of methane adsorption in fullerene pillared graphene nanocomposites. Journal of Molecular Graphics and Modelling, 2021, 106: 107909.
Becattini, V., Gabrielli, P., Antonini, C., et al. Carbon dioxide capture, transport and storage supply chains: Optimal economic and environmental performance of infrastructure rollout. International Journal of Greenhouse Gas Control, 2022, 117: 103635.
Busch, A., Alles, S., Gensterblum, Y., et al. Carbon dioxide storage potential of shales. International Journal of Greenhouse Gas Control, 2008, 2(3): 297-308.
Busch, A., Gensterblum, Y. CBM and CO2-ECBM related sorption processes in coal: A review. International Journal of Coal Geology, 2011, 87(2): 49-71.
Caulton, D. R., Shepson, P. B., Santoro, R. L., et al. Toward a better understanding and quantification of methane emissions from shale gas development. Proceedings of the National Academy of Sciences of the United States of America, 2014, 111(17): 6237-6242.
Chen, G., Lu, S., Zhang, J., et al. Keys to linking GCMC simulations and shale gas adsorption experiments. Fuel, 2017, 199: 14-21.
Cheng, X., Li, Z., He, Y. L. Release of methane from nanochannels through displacement using CO2. RSC Advances, 2021, 11(25): 15457-15466.
Foo, K. Y., Hameed, B. H. Insights into the modeling of adsorption isotherm systems. Chemical Engineering Journal, 2010, 156(1): 2-10.
Frenkel, D., Smit, B. Understanding Molecular Simulation: From Algorithms to Applications. New York, USA, Academic Press, 2001.
Gao, Z., Ma, D., Chen, Y., et al. Study for the effect of temperature on methane desorption based on thermodynamics and kinetics. ACS Omega, 2020, 6(1): 702-714.
Gowers, R. J., Farmahini, A. H., Friedrich, D., et al. Automated analysis and benchmarking of GCMC simulation programs in application to gas adsorption. Molecular Simulation, 2018, 44(4): 309-321.
Green, D. W., Perry, R. H. Perry’s Chemical Engineers’ Handbook. New York, USA, McGraw-Hill, 2008.
Hlushak, S. Heat of adsorption, adsorption stress, and optimal storage of methane in slit and cylindrical carbon pores predicted by classical density functional theory. Physical Chemistry Chemical Physics, 2018, 20(2): 872-888.
Hsu, S. C., Lu, C., Su, F., et al. Thermodynamics and regeneration studies of CO2 adsorption on multiwalled carbon nanotubes. Chemical Engineering Science, 2010, 65(4): 1354-1364.
Hu, X., Deng, H., Lu, C., et al. Characterization of CO2/CH4 competitive adsorption in various clay minerals in relation to shale gas recovery from molecular simulation. Energy & Fuels, 2019, 33(9): 8202-8214.
Huai, J., Xie, Z., Li, Z., et al. Displacement behavior of methane in organic nanochannels in aqueous environment. Capillarity, 2020, 3(4): 56-61.
Huang, H., Zhang, W., Liu, D., et al. Effect of temperature on gas adsorption and separation in ZIF-8: A combined experimental and molecular simulation study. Chemical Engineering Science, 2011, 66(23): 6297-6305.
Kang, S. M., Fathi, E., Ambrose, R. J., et al. Carbon dioxide storage capacity of organic-rich shales. SPE Journal, 2011, 16(4): 742-755.
Khalkhali, M., Ghorbani, A., Bayati, B. Study of adsorption and diffusion of methyl mercaptan and methane on FAU zeolite using molecular simulation. Polyhedron, 2019, 171: 403-410.
Kowalczyk, P., Tanaka, H., Kaneko, K., et al. Grand canonical Monte Carlo simulation study of methane adsorption at an open graphite surface and in slitlike carbon pores at 273 K. Langmuir, 2005, 21(12): 5639-5646.
Krungleviciute, V., Migone, A. D., Yudasaka, M., et al. CO2 adsorption on dahlia-like carbon nanohorns: isosteric heat and surface area measurements. The Journal of Physical Chemistry C, 2012, 116(1): 306-310.
Li, X., Yan, X., Kang, Y. Effect of temperature on the permeability of gas adsorbed coal under triaxial stress conditions. Journal of Geophysics and Engineering, 2018, 15(2): 386-396.
Lin, K., Yuan, Q., Zhao, Y. P. Using graphene to simplify the adsorption of methane on shale in MD simulations. Computational Materials Science, 2017, 133: 99-107.
Liu, J., Li, S., Wang, Y. Molecular dynamics simulation of diffusion behavior of CH4, CO2, and N2 in mid-rank coal vitrinite. Energies, 2019, 12(19): 3744.
Liu, Y., Zhu, Y., Liu, S., et al. Temperature effect on gas adsorption capacity in different sized pores of coal: Experiment and numerical modeling. Journal of Petroleum Science and Engineering, 2018, 165: 821-830.
Loucks, R. G., Reed, R. M., Ruppel, S. C., et al. Morphology, genesis, and distribution of nanometer-scale pores in siliceous mudstones of the Mississippian Barnett Shale. Journal of Sedimentary Research, 2009, 79(12): 848-861.
Lyu, Q., Tan, J., Li, L., et al. The role of supercritical carbon dioxide for recovery of shale gas and sequestration in gas shale reservoirs. Energy & Environmental Science, 2021, 14(8): 4203-4227.
Merey, S., Sinayuc, C. Analysis of carbon dioxide sequestration in shale gas reservoirs by using experimental adsorption data and adsorption models. Journal of Natural Gas Science and Engineering, 2016, 36: 1087-1105.
Mohamad, M. B., Fong, Y. Y., Shariff, A. Gas separation of carbon dioxide from methane using polysulfone membrane incorporated with Zeolite-T. Procedia Engineering, 2016, 148: 621-629.
Mosher, K., He, J., Liu, Y., et al. Molecular simulation of methane adsorption in micro-and mesoporous carbons with applications to coal and gas shale systems. International Journal of Coal Geology, 2013, 109: 36-44.
Ottiger, S., Pini, R., Storti, G., et al. Adsorption of pure carbon dioxide and methane on dry coal from the Sulcis Coal Province (SW Sardinia, Italy). Environmental Progress, 2006, 25(4): 355-364.
Oudinot, A. Y., Riestenberg, D. E., Koperna, G. J. Enhanced gas recovery and CO2 storage in coal bed methane reservoirs with N2 co-injection. Energy Procedia, 2017, 114: 5356-5376.
Qiao, L., Wang, H., Lu, S., et al. Novel self-adaptive shale gas production proxy model and its practical application. ACS Omega, 2022, 7(10): 8294-8305.
Qin, X., Singh, H., Cai, J. Sorption characteristics in coal and shale: A review for enhanced methane recovery. Capillarity, 2022, 5(1): 1-11.
Rexer, T. F., Benham, M. J., Aplin, A. C., et al. Methane adsorption on shale under simulated geological temperature and pressure conditions. Energy & Fuels, 2013, 27(6): 3099-3109.
Sims, R. A., Harmer, S. L., Quinton, J. S. The role of physisorption and chemisorption in the oscillatory adsorption of organosilanes on aluminium oxide. Polymers, 2019, 11(3): 410.
Sharma, A., Namsani, S., Singh, J. K. Molecular simulation of shale gas adsorption and diffusion in inorganic nanopores. Molecular Simulation, 2015, 41(5-6): 414-422.
Shi, J., Gong, L., Sun, S., et al. Competitive adsorption phenomenon in shale gas displacement processes. RSC Advances, 2019, 9(44): 25326-25335.
Shieh, J. J., Chung, T. S. Gas permeability, diffusivity, and solubility of poly (4-vinylpyridine) film. Journal of Polymer Science Part B: Polymer Physics, 1999, 37(20): 2851-2861.
Soave, G. Equilibrium constants from a modified Redlich-Kwong equation of state. Chemical Engineering Science, 1972, 27(6): 1197-1203.
Sui, H., Yao, J., Zhang, L. Molecular simulation of shale gas adsorption and diffusion in clay nanopores. Computation, 2015, 3(4): 687-700.
Taheri, Z., Pour, A. N. Studying of the adsorption and diffusion behaviors of methane on graphene oxide by molecular dynamics simulation. Journal of Molecular Modeling, 2021, 27(2): 59.
Talu, O., Myers, A. L. Molecular simulation of adsorption: Gibbs dividing surface and comparison with experiment. AIChE Journal, 2001, 47(5): 1160-1168.
Tinni, A., Fathi, E., Agarwal, R., et al. Shale permeability measurements on plugs and crushed samples. Paper SPE 162235 Presented at the SPE Canadian Unconventional Resources Conference, Calgary, Alberta, Canada, 30 October–10 November, 2012.
Turta, A. T., Sim, S. S., Singhal, A. K., et al. Basic investigations on enhanced gas recovery by gas-gas displacement. Journal of Canadian Petroleum Technology, 2008, 47(10): PETSOC-08-10-39.
Wang, L., Cheng, Y., Wang, Y. Laboratory study of the displacement coalbed CH4 process and efficiency of CO2 and N2 injection. The Scientific World Journal, 2014, 2014: 242947.
Weniger, P., Kalkreuth, W., Busch, A., et al. High-pressure methane and carbon dioxide sorption on coal and shale samples from the Paraná Basin, Brazil. International Journal of Coal Geology, 2010, 84(3-4): 190-205.
Wu, H., Chen, J., Liu, H. Molecular dynamics simulations about adsorption and displacement of methane in carbon nanochannels. The Journal of Physical Chemistry C, 2015, 119(24): 13652-13657.
Xiong, J., Liu, X. J., Liang, L. X., et al. Investigation of methane adsorption on chlorite by grand canonical Monte Carlo simulations. Petroleum Science, 2017, 14(1): 37-49.
Xu, P., Rahmani, F., Chiew, Y. C. Adsorption and diffusion of methane and light gases in 3D nano-porous graphene sponge. Molecular Simulation, 2022, 48: 882-890.
Yang, N., Yang, D., Zhang, G., et al. The effects of graphene stacking on the performance of methane sensor: A first-principles study on the adsorption, band gap and doping of graphene. Sensors, 2018, 18(2): 422.
You, J., Tian, L., Zhang, C., et al. Adsorption behavior of carbon dioxide and methane in bituminous coal: A molecular simulation study. Chinese Journal of Chemical Engineering, 2016, 24(9): 1275-1282.
Yuan, B., Wu, X., Chen, Y., et al. Adsorption of CO2, CH4, and N2 on ordered mesoporous carbon: Approach for greenhouse gases capture and biogas upgrading. Environmental Science & Technology, 2013, 47(10): 5474-5480.
Zhang, J., Liu, K., Clennell, M., et al. Molecular simulation studies of hydrocarbon and carbon dioxide adsorption on coal. Petroleum Science, 2015, 12(4): 692-704.
Zhao, J., Wang, Z., Guo, P. Microscopic simulation of methane adsorption in organic matter. Industrial & Engineering Chemistry Research, 2019, 58(8): 3523-3530.
Zheng, S., Yao, Y., Elsworth, D., et al. Dynamic fluid interactions during CO2-enhanced coalbed methane and CO2 sequestration in coal seams. Part 1: CO2-CH4 interactions. Energy & Fuels, 2020, 34(7): 8274-8282.
Zhou, S., Wang, H., Li, B., et al. Predicting adsorbed gas capacity of deep shales under high temperature and pressure: Experiments and modeling. Advances in Geo-Energy Research, 2022, 6(6): 482-491.
Zhou, S., Wang, H., Zhang, P., et al. Investigation of the isosteric heat of adsorption for supercritical methane on shale under high pressure. Adsorption Science & Technology, 2019, 37(7-8): 590-606.
Zhu, J., Jessen, K., Kovscek, A. R., et al. Analytical theory of coalbed methane recovery by gas injection. SPE Journal, 2003, 8(4): 371-379.
Zou, J., Rezaee, R., Liu, K. Effect of temperature on methane adsorption in shale gas reservoirs. Energy & Fuels, 2017, 31(11): 12081-12092.
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