Methane adsorption capacity measurement in shale matrix nanopores at high pressure by low-field NMR and molecular simulation

Kerr, 2010, Natural gas from shale bursts onto the scene, Science, 328, 1624, 10.1126/science.328.5986.1624 Xu, 2017, Assessing the feasibility and CO2 storage capacity of CO2 enhanced shale gas recovery using Triple-Porosity reservoir model, Appl. Therm. Eng., 115, 1306, 10.1016/j.applthermaleng.2017.01.062 Gao, 2015, Shale gas supply chain design and operations toward better economic and life cycle environmental performance: MINLP model and global optimization algorithm, ACS Sustain. Chem. Eng., 3, 1282, 10.1021/acssuschemeng.5b00122 Lu, 2019, Improved method for measuring the permeability of nanoporous material and its application to shale matrix with ultra-low permeability, Materials, 12, 1567, 10.3390/ma12091567 Zhang, 2020, Gas transport characteristics in shale matrix based on multiple mechanisms, Chem. Eng. J., 386, 124002, 10.1016/j.cej.2019.124002 Loucks, 2012, Spectrum of pore types and networks in mudrocks and a descriptive classification for matrix-related mudrock pores, AAPG bulletin, 96, 1071, 10.1306/08171111061 Xue, 2016, Characterization of the reservoir in Lower Silurian and Lower Cambrian shale of south Sichuan Basin, China, J. Nat. Gas Sci. Eng., 29, 150, 10.1016/j.jngse.2015.12.023 Huang, 2017, Thermodynamic and structural characterization of bulk organic matter in chinese silurian shale: experimental and molecular modeling studies, Energ. Fuel., 31, 4851, 10.1021/acs.energyfuels.7b00132 Sun, 2020, Molecular dynamics of methane flow behavior through realistic organic nanopores under geologic shale condition: pore size and kerogen types, Chem. Eng. J., 398, 124341, 10.1016/j.cej.2020.124341 Chalmers, 2007, The organic matter distribution and methane capacity of the Lower Cretaceous strata of Northeastern British Columbia, Canada, Int. J. Coal Geol., 70, 223, 10.1016/j.coal.2006.05.001 Xiong, 2017, Pore structure of transitional shales in the Ordos Basin, NW China: effects of composition on gas storage capacity, Fuel, 206, 504, 10.1016/j.fuel.2017.05.083 Hu, 2021, Mechanisms of shale gas adsorption: insights from a comparative study on a thermodynamic investigation of microfossil-rich shale and non-microfossil shale, Chem. Eng. J., 411, 128463, 10.1016/j.cej.2021.128463 Liu, 2013, High-pressure adsorption of methane on montmorillonite, kaolinite and illite, Appl. Clay Sci., 85, 25, 10.1016/j.clay.2013.09.009 Chen, 2019, Mechanisms of shale gas adsorption: evidence from thermodynamics and kinetics study of methane adsorption on shale, Chem. Eng. J., 361, 559, 10.1016/j.cej.2018.11.185 Pang, 2021, Comprehensive review about methane adsorption in shale nanoporous media, Energ. Fuel., 35, 8456, 10.1021/acs.energyfuels.1c00357 Heller, 2014, Adsorption of methane and carbon dioxide on gas shale and pure mineral samples, Journal of Unconventional Oil and Gas Resources, 8, 14, 10.1016/j.juogr.2014.06.001 Li, 2018, A multi-site model to determine supercritical methane adsorption in energetically heterogeneous shales, Chem. Eng. J., 349, 438, 10.1016/j.cej.2018.05.105 Tian, 2017, Characterization of methane excess and absolute adsorption in various clay nanopores from molecular simulation, Scientific Reports, 7, 1, 10.1038/s41598-017-12123-x Sakurovs, 2007, Application of a modified dubinin−radushkevich equation to adsorption of gases by coals under supercritical conditions, Energ. Fuel., 21, 992, 10.1021/ef0600614 Gensterblum, 2013, High-pressure CH4 and CO2 sorption isotherms as a function of coal maturity and the influence of moisture, Int. J. Coal Geol., 118, 45, 10.1016/j.coal.2013.07.024 Bi, 2017, Ono-kondo model for supercritical shale gas storage: a case study of silurian longmaxi shale in southeast chongqing, China, Energ Fuel., 31, 2755, 10.1021/acs.energyfuels.6b03425 Gasparik, 2014, Geological controls on the methane storage capacity in organic-rich shales, Int. J. Coal Geol., 123, 34, 10.1016/j.coal.2013.06.010 Rexer, 2013, Methane adsorption on shale under simulated geological temperature and pressure conditions, Energ. Fuel., 27, 3099, 10.1021/ef400381v Tang, 2016, A dual-site Langmuir equation for accurate estimation of high pressure deep shale gas resources, Fuel, 185, 10, 10.1016/j.fuel.2016.07.088 El Qada, 2006, Adsorption of Methylene Blue onto activated carbon produced from steam activated bituminous coal: a study of equilibrium adsorption isotherm, Chem. Eng. J., 124, 103, 10.1016/j.cej.2006.08.015 Michalec, 2017, Molecular simulation of shale gas adsorption onto overmature type II model kerogen with control microporosity, Mol. Phys., 115, 1086, 10.1080/00268976.2016.1243739 Laso, 2006, Min-map bias Monte Carlo for chain molecules: Biased Monte Carlo sampling based on bijective minimum-to-minimum mapping, J. Chem. Phys., 125, 164108, 10.1063/1.2359442 Tenney, 2014, Molecular simulation of carbon dioxide, brine, and clay mineral interactions and determination of contact angles, Environ. Sci. Technol., 48, 2035, 10.1021/es404075k Zhao, 2017, Molecular simulation of adsorption and thermodynamic properties on type II kerogen: Influence of maturity and moisture content, Fuel, 190, 198, 10.1016/j.fuel.2016.11.027 Boţan, 2015, Bottom-up model of adsorption and transport in multiscale porous media, Phys. Rev. E, 91, 10.1103/PhysRevE.91.032133 Ambrose, 2012, Shale gas-in-place calculations part I: new pore-scale considerations, SPE J., 17, 219, 10.2118/131772-PA Mosher, 2013, Molecular simulation of methane adsorption in micro- and mesoporous carbons with applications to coal and gas shale systems, Int. J. Coal Geol., 109–110, 36, 10.1016/j.coal.2013.01.001 Yao, 2014, Quantitative characterization of methane adsorption on coal using a low-field NMR relaxation method, Int. J. Coal Geol., 131, 32, 10.1016/j.coal.2014.06.001 Zhou, 2016, Novel molecular simulation process design of adsorption in realistic shale kerogen spherical pores, Fuel, 180, 718, 10.1016/j.fuel.2016.04.096 Zeng, 2019, Molecular simulation of carbon dioxide and methane adsorption in shale organic nanopores, Energ. Fuel., 33, 1785, 10.1021/acs.energyfuels.8b02851 Zhang, 2020, Reservoir heterogeneity of the Longmaxi Formation and its significance for shale gas enrichment, Energy Science & Engineering, 8, 4229, 10.1002/ese3.807 Di Carmine, 2020, Oxidative coupling of aldehydes with alcohol for the synthesis of esters promoted by polystyrene-supported N-heterocyclic carbene: unraveling the solvent effect on the catalyst behavior using NMR relaxation, Org. Lett., 22, 4927, 10.1021/acs.orglett.0c01188 Filippini, 2020, Light-driven, heterogeneous organocatalysts for C-C bond formation toward valuable perfluoroalkylated intermediates, Sci. Adv., 6, eabc9923, 10.1126/sciadv.abc9923 Forster, 2020, Tailoring morphology of hierarchical catalysts for tuning pore diffusion behaviour: a rational guideline exploiting bench-top pulsed-field gradient (PFG) nuclear magnetic resonance (NMR), Mol. Syst. Des. Eng., 5, 1193, 10.1039/D0ME00036A Song, 2019, NMR application in unconventional shale reservoirs – A new porous media research frontier, Prog. Nucl. Mag. Res. Sp., 112–113, 17, 10.1016/j.pnmrs.2019.03.002 Zhu, 2016, Adsorption of pyridine from aqueous solutions by polymeric adsorbents MN 200 and MN 500. Part 1: Adsorption performance and PFG-NMR studies[J], Chem. Eng. J., 306, 67, 10.1016/j.cej.2016.07.039 Gerritsma, 1971, Proton-spin-lattice relaxation and self-diffusion in methanes: II. Experimental results for proton-spin-lattice relaxation times, Physica, 51, 381, 10.1016/0031-8914(71)90048-6 Alexeev, 2004, Latent methane in fossil coals, Fuel, 83, 1407, 10.1016/j.fuel.2003.07.001 Yao, 2010, Petrophysical characterization of coals by low-field nuclear magnetic resonance (NMR), Fuel, 89, 1371, 10.1016/j.fuel.2009.11.005 Godefroy, 2001, Surface nuclear magnetic relaxation and dynamics of water and oil in macroporous media, Physical review. E, Statistical, nonlinear, and soft matter physics, 64, 21605, 10.1103/PhysRevE.64.021605 Le Doussal, 1992, Nuclear magnetization relaxation by diffusion in a parabolic magnetic field, Physica A: Statistical Mechanics and its Applications, 186, 115, 10.1016/0378-4371(92)90370-6 C. Bousige, C.M. Ghimbeu, C. Vix-Guterl, and A.E. Pomerantz, Realistic molecular model of kerogen’s nanostructure. Nature Mater 15 (2016) 576-582. https://doi.org/ 10.1038/nmat4541. Mayo, 1990, DREIDING: a generic force field for molecular simulations, The Journal of Physical Chemistry, 94, 8897, 10.1021/j100389a010 Santos, 2018, Molecular Dynamics Simulation of n-Alkanes and CO2 Confined by Calcite Nanopores, Energ. Fuel., 32, 1934, 10.1021/acs.energyfuels.7b02451 Shah, 2017, Cassandra: An open source Monte Carlo package for molecular simulation, J. Comput. Chem., 38, 1727, 10.1002/jcc.24807 B. Chen, J.J. Potoff, and J.I. Siepmann, Monte Carlo calculations for alcohols and their mixtures with alkanes. Transferable potentials for phase equilibria. 5. United-atom description of primary, secondary, and tertiary alcohols. J. Phys. Chem. B 105(2001) 3093−3104. https://doi.org/10.1021/jp003882x. Yeh, 1999, Ewald summation for systems with slab geometry, J. Chem. Phys., 111, 3155, 10.1063/1.479595 Ross, 2007, Impact of mass balance calculations on adsorption capacities in microporous shale gas reservoirs, Fuel, 86, 2696, 10.1016/j.fuel.2007.02.036 Rani, 2015, Comparison of void volume for volumetric adsorption studies on shales from India, J. Nat. Gas Sci. Eng., 26, 725, 10.1016/j.jngse.2015.07.012 Ju, 2019, Quantification of CH4 adsorption capacity in kerogen-rich reservoir shales: An experimental investigation and molecular dynamic simulation, Energy, 170, 411, 10.1016/j.energy.2018.12.087 Ren, 2017, Adsorption and surface diffusion of supercritical methane in shale, Ind. Eng. Chem. Res., 56, 3446, 10.1021/acs.iecr.6b04432 Chen, 2021, Effect of adsorbed phase density on the correction of methane excess adsorption to absolute adsorption in shale, Chem. Eng. J., 420, 127678, 10.1016/j.cej.2020.127678 Guo, 2007, Characterizing moisture and gas content of coal by low-field NMR, J. CAN. PETROL. TECHNOL., 46 Tesson, 2018, Methane adsorption and self-diffusion in shale kerogen and slit nanopores by molecular simulations, The Journal of Physical Chemistry C, 122, 23528, 10.1021/acs.jpcc.8b07123 Yu, 2018, Pressure-dependent transport characteristic of methane gas in slit nanopores, Int. J. Heat Mass Tran., 123, 657, 10.1016/j.ijheatmasstransfer.2018.03.003 Yu, 2020, Roughness factor-dependent transport characteristic of shale gas through amorphous kerogen nanopores, The Journal of Physical Chemistry C, 124, 12752, 10.1021/acs.jpcc.0c02456 Sun, 2017, Simulation to enhance shale gas recovery using carbon dioxide in silica nanopores with different sizes, Energy Technology, 5, 2065, 10.1002/ente.201700166 Wu, 2020, Multiscale characterization of pore structure and connectivity of Wufeng-Longmaxi shale in Sichuan Basin, China. Mar. Petrol. Geol., 120, 104514, 10.1016/j.marpetgeo.2020.104514