利用GCMC分子模拟技术研究页岩气的吸附行为和机理

卢双舫; 沈博健; 许晨曦; 陈国辉; 刘可禹; 薛庆忠; 方志雄; 何希鹏

doi:10.3799/dqkx.2018.430

Volume 43 Issue 5

May 2018

Turn off MathJax

Article Contents

Article Navigation > Earth Science > 2018 > 43(5): 1783-1791

Lu Shuangfang, Shen Bojian, Xu Chenxi, Chen Guohui, Liu Keyu, Xue Qingzhong, Fang Zhixiong, He Xipeng, 2018. Study on Adsorption Behavior and Mechanism of Shale Gas by Using GCMC Molecular Simulation. Earth Science, 43(5): 1783-1791. doi: 10.3799/dqkx.2018.430

Citation:

Lu Shuangfang, Shen Bojian, Xu Chenxi, Chen Guohui, Liu Keyu, Xue Qingzhong, Fang Zhixiong, He Xipeng, 2018. Study on Adsorption Behavior and Mechanism of Shale Gas by Using GCMC Molecular Simulation. Earth Science, 43(5): 1783-1791. doi: 10.3799/dqkx.2018.430

Citation:

Lu Shuangfang, Shen Bojian, Xu Chenxi, Chen Guohui, Liu Keyu, Xue Qingzhong, Fang Zhixiong, He Xipeng, 2018. Study on Adsorption Behavior and Mechanism of Shale Gas by Using GCMC Molecular Simulation. Earth Science, 43(5): 1783-1791. doi: 10.3799/dqkx.2018.430

PDF( 1379 KB)

Study on Adsorption Behavior and Mechanism of Shale Gas by Using GCMC Molecular Simulation

doi: 10.3799/dqkx.2018.430

Lu Shuangfang^{1,2,4
,},
Shen Bojian^1,2,
Xu Chenxi^1,2,
Chen Guohui^{1,2
,
,},
Liu Keyu²,
Xue Qingzhong³,
Fang Zhixiong⁵,
He Xipeng⁵

1.
Research Institute of Unconventional Petroleum and Renewable Energy, China University of Petroleum, Qingdao 266580, China
2.
School of Geosciences, China University of Petroleum, Qingdao 266580, China
3.
State Key Laboratory of Heavy Oil Processing, China University of Petroleum, Qingdao 266580, China
4.
Shaanxi Province Key Laboratory of Lacustrine Shale Gas Accumulation and Development, Xi'an 710000, China
5.
East China Oil & Gas Company, SINOPEC, Nanjing 210000, China

Received Date: 2017-08-04
Publish Date: 2018-05-15

Abstract

Abstract

The mechanism of shale gas adsorption is the theoretical foundation for elucidating the adsorption and transformation conditions, and establishing a universal quantitative evaluation model. The adsorption behavior of CH₄ and CO₂ in illite slit pores with different sizes under various temperature and pressure conditions was simulated by GCMC (Grand Canonical Monte Carlo) method. It is found that adsorption capacities obtained from both molecular simulation and experiments have the same connotations and are comparable when being normalized to the surface area, under which conditions the molecular simulation results are consistent with the experimental measurements. In this way, the basis for the study of adsorption behavior and mechanism of shale gas is established by molecular simulation:the internal cause (mechanism) of gas adsorption on the mineral surface is van der Waals force and Coulomb force in gas-solid molecules, the larger adsorption capacity of CO₂ than CH₄ on the surface of the illite is the reflection of a higher binding energy; the adsorption of CH₄ and CO₂ on the illite is not rigorous monolayer-adsorption, but a strong adsorption layer mainly; the adsorption phase density will overlap when pore size reduced to micropore, and microporous filling is thus formed, which is also a result from the superposition of their binding energy.
- molecular simulation,
- Grand Canonical Monte Carlo,
- shale gas,
- adsorption mechanism,
- unconventional oil and gas,
- petroleum geology

FullText(HTML)

References(44)

References

Badics, B., Vetö, I., 2012.Source Rocks and Petroleum Systems in the Hungarian Part of the Pannonian Basin:The Potential for Shale Gas and Shale Oil Plays.Marine & Petroleum Geology, 31(1):53-69. https://doi.org/10.1016/j.marpetgeo.2011.08.015

Brunauer, S., Emmett, P.H., Teller, E., 1938.Adsorption of Gases in Multimolecular Layers.Journal of American Chemical Society, 60(2):309-319. https://doi.org/10.1021/ja01269a023

Chen, G., Lu, S., Zhang, J., et al., 2016a.Research of CO₂ and N₂ Adsorption Behavior in K-Illite Slit Pores by GCMC Method.Scientific Reports, 6:37579. https://doi.org/10.1038/srep37579

Chen, G., Zhang, J., Lu, S., et al., 2016b.Adsorption Behavior of Hydrocarbon on Illite.Energy & Fuels, 30(11):9114-9121. https://doi.org/10.1021/acs.energyfuels.6b01777

Connolly, M.L., 1983a.Analytical Molecular Surface Calculation.Journal of Applied Crystallography, 16(5):548-558. https://doi.org/10.1107/s0021889883010985

Connolly, M.L., 1983b.Solvent-Accessible Surfaces of Proteins and Nucleic Acids.Science, 221(4621):709-713. https://doi.org/10.1126/science.6879170

Curtis, J.B., 2002.Fractured Shale-Gas Systems.AAPG Bulletin, 86(11):1921-1938. https://doi.org/10.1306/61EEDDBE-173E-11D7-8645000102C1865D

Cygan, R.T., Liang, J.J., Kalinichev, A.G., 2004.Molecular Models of Hydroxide, Oxyhydroxide, and Clay Phases and the Development of a General Force Field.Journal of Physical Chemistry B, 108(4):1255-1266. https://doi.org/10.1021/jp0363287

Dubinin, M.M., 1960.The Potential Theory of Adsorption of Gases and Vapors for Adsorbents with Energetically Nonuniform Surfaces.Chemical Reviews, 60(2):235-241. https://doi.org/10.1021/cr60204a006

Dubinin, M.M., 1975.Physical Adsorption of Gases and Vapors in Micropores.Progress in Surface and Membrane Science, 9:1-70. https://doi.org/10.1016/B978-0-12-571809-7.50006-1

Fan, E., Tang, S.H., Zhang, C.L., et al., 2014.Methane Sorption Capacity of Organics and Clays in High-over Matured Shale-Gas Systems.Energy Exploration & Exploitation, 32(6):927-942. https://doi.org/10.1260/0144-5987.32.6.927

Gasparik, M., Rexer, T.F.T., Aplin, A.C., et al., 2014.First International Inter-Laboratory Comparison of High-Pressure CH₄, CO₂, and C₂H₆, Sorption Isotherms on Carbonaceous Shales.International Journal of Coal Geology, 132:131-146. https://doi.org/10.1016/j.coal.2014.07.010

Harries, J.E., 1970.The Quadrupole Moment of CO₂, Measured from the Far Infrared Spectrum.Journal of Physics B:Atomic and Molecular Physics, 3(12):L150-L152. https://doi.org/10.1088/0022-3700/3/12/021

Heller, R., Zoback, M., 2014.Adsorption of Methane and Carbon Dioxide on Gas Shale and Pure Mineral Samples.Journal of Unconventional Oil & Gas Resources, 8:14-24. https://doi.org/10.1016/j.juogr.2014.06.001

Ji, L., Zhang, T., Milliken, K.L., et al., 2012.Experimental Investigation of Main Controls to Methane Adsorption in Clay-Rich Rocks.Applied Geochemistry, 27(12):2533-2545. https://doi.org/10.1016/j.apgeochem.2012.08.027

Jiang, S., Tang, X.L., Steve, O., et al., 2017.Enrichment Factors and Current Misunderstanding of Shale Oil and Gas:Case Study of Shales in U.S., Argentina and China.Earth Science, 42(7):1083-1091 (in Chinese with English abstract). https://doi.org/10.3799/dqkx.2017.087

Jin, Z.H., Firoozabadi, A., 2013.Methane and Carbon Dioxide Adsorption in Clay-Like Slit Pores by Monte Carlo Simulations.Fluid Phase Equilibria, 360(1):456-465. https://doi.org/10.1016/j.fluid.2013.09.047

Jin, Z.H., Firoozabadi, A., 2014.Effect of Water on Methane and Carbon Dioxide Sorption in Clay Minerals by Monte Carlo Simulations.Fluid Phase Equilibria, 382:10-20. https://doi.org/10.1016/j.fluid.2014.07.035

Jorgensen, W.L., Madura, J.D., Swenson, C.J., 1984.Optimized Intermolecular Potential Functions for Liquid Hydrocarbons.J.Am.Chem.Soc.(United States), 106(22):6638-6646. https://doi.org/10.1021/ja00334a030

Krooss, B.M., Bergen, F.V., Gensterblum, Y., et al., 2002.High-Pressure Methane and Carbon Dioxide Adsorption on Dry and Moisture-Equilibrated Pennsylvanian Coals.International Journal of Coal Geology, 51(2):69-92. https://doi.org/10.1016/S0166-5162(02)00078-2

Lee, J.H., Guggenheim, S., 1981.Single-Crystal X-Ray Refinement of Pyrophyllite-1Tc.American Mineralogist, 66(3-4):350-357. https://pubs.geoscienceworld.org/msa/ammin/article/66/3-4/350/41261/single-crystal-x-ray-refinement-of-pyrophyllite

Liu, Y., Wilcox, J., 2012.Molecular Simulation of CO₂ Adsorption in Micro-and Mesoporous Carbons with Surface Heterogeneity.International Journal of Coal Geology, 104(1):83-95. https://doi.org/10.1016/j.coal.2012.04.007

Liu, Y., Zhu, Y.M., Li, W., et al., 2016.Molecular Simulation of Methane Adsorption in Shale Based on Grand Canonical Monte Carlo Method and Pore Size Distribution.Journal of Natural Gas Science & Engineering, 30:119-126. https://doi.org/10.1016/j.jngse.2016.01.046

Macht, F., Eusterhues, K., Pronk, G.J., et al., 2011.Specific Surface Area of Clay Minerals:Comparison between Atomic Force Microscopy Measurements and Bulk-Gas (N₂) and -Liquid (EGME) Adsorption Methods.Applied Clay Science, 53(1):20-26. https://doi.org/10.1016/j.clay.2011.04.006

Macht, F., Totsche, K.U., Eusterhues, K., et al., 2010.Topography and Surface Properties of Clay Minerals Analyzed by Atomic Force Microscopy.Proceedings of the 19th World Congress of Soil Science:Soil Solutions for a Changing World, Brisbane, 206-209. https://iuss.org/19th%20WCSS/Symposium/pdf/2384.pdf

Mosher, K., He, J., Liu, Y., et al., 2013.Molecular Simulation of Methane Adsorption in Micro-and Mesoporous Carbons with Applications to Coal and Gas Shale Systems.International Journal of Coal Geology, 109-110(2):36-44. https://doi.org/10.1016/j.coal.2013.01.001

Potoff, J.J., Siepmann, J.I., 2001.Vapor-Liquid Equilibria of Mixtures Containing Alkanes, Carbon Dioxide, and Nitrogen.Aiche Journal, 47(7):1676-1682. https://doi.org/10.1002/aic.690470719

Refson, K., Park, S.H., Sposito, G., 2003.Ab Initio Computational Crystallography of 2:1 Clay Minerals:1.Pyrophyllite-1Tc.The Journal of Physical Chemistry B, 107(48):13376-13383. https://doi.org/10.1021/jp0347670

Ross, D.J.K., Bustin, R.M., 2009.The Importance of Shale Composition and Pore Structure upon Gas Storage Potential of Shale Gas Reservoirs.Marine & Petroleum Geology, 26(6):916-927. https://doi.org/10.1016/j.marpetgeo.2008.06.004

Sun, R.Y., Zhang, Y.F., Fan, K.K., et al., 2015.Molecular Simulations of Adsorption Characteristics of Clay Minerals in Shale.CIESC Journal, 66(6):2118-2122 (in Chinese with English abstract). https://doi.org/10.11949/j.issn.0438-1157.20141766

Tan, J., Weniger, P., Krooss, B., et al., 2014.Shale Gas Potential of the Major Marine Shale Formations in the Upper Yangtze Platform, South China, Part Ⅱ:Methane Sorption Capacity.Fuel, 129(4):204-218. https://doi.org/10.1016/j.fuel.2014.03.064

Tian, H., Zhang, S.C., Liu, S.B., et al., 2016.The Dual Influence of Shale Composition and Pore Size on Adsorption Gas Storage Mechanism of Organic-Rich Shale.Natural Gas Geoscience, 27(3):494-502. https://doi.org/10.11764/j.issn.1672-1926.2016.03.0494

Wang, S., Javadpour, F., Feng, Q., 2016.Molecular Dynamics Simulations of Oil Transport through Inorganic Nanopores in Shale.Fuel, 171:74-86. https://doi.org/10.1016/j.fuel.2015.12.071

Xiang, J.H., Zeng, F.G., Liang, H.Z., et al., 2014.Molecular Simulation of the CH₄/CO₂/H₂O Adsorption onto the Molecular Structure of Coal.Science China Earth Sciences, 44(7):1418-1428 (in Chinese). https://doi.org/10.1007/s11430-014-4849-9

Yang, N.N., Liu, S.Y., Yang, X.N., 2015.Molecular Simulation of Preferential Adsorption of CO₂ over CH₄ in Na-Montmorillonite Clay Material.Applied Surface Science, 356:1262-1271. https://doi.org/10.1016/j.apsusc.2015.08.101

Zhang, J.F., Clennell, M.B., Dewhurst, D.N., et al., 2014.Combined Monte Carlo and Molecular Dynamics Simulation of Methane Adsorption on Dry and Moist Coal.Fuel, 122(15):186-197. https://doi.org/10.1016/j.fuel.2014.01.006

Zhang, T.W., Ellis, G.S., Ruppel, S.C., et al., 2012.Effect of Organic-Matter Type and Thermal Maturity on Methane Adsorption in Shale-Gas Systems.Organic Geochemistry, 47(6):120-131. https://doi.org/10.1016/j.orggeochem.2012.03.012

Zhang, X.M., Shi, W.Z., Shu, Z.G., et al., 2017.Calculation Model of Shale Gas Content and Its Application in Fuling Area.Earth Science, 42(7):1157-1168 (in Chinese with English abstract). https://doi.org/10.3799/dqkx.2017.094

Zhang, X.M., Shi, W.Z., Xu, Q.H., et al., 2015.Reservoir Characteristics and Controlling Factors of Shale Gas in Jiaoshiba Area, Sichuan Basin.Acta Petrolei Sinica, 36(8):926-939, 953 (in Chinese with English abstract). https://doi.org/10.7623/syxb201508004

蒋恕, 唐相路, Steve, O., 等, 2017.页岩油气富集的主控因素及误辩:以美国、阿根廷和中国典型页岩为例.地球科学, 42(7):1083-1091. http://www.earth-science.net/WebPage/Article.aspx?id=3609

孙仁远, 张云飞, 范坤坤, 等, 2015.页岩中黏土矿物吸附特性分子模拟.化工学报, 66(6):2118-2122. http://www.cnki.com.cn/Article/CJFDTotal-HGSZ201506018.htm

相建华, 曾凡桂, 梁虎珍, 等, 2014.CH₄/CO₂/H₂O在煤分子结构中吸附的分子模拟.中国科学:地球科学, 44(7):1418-1428. http://xueshu.baidu.com/s?wd=paperuri%3A%2856e1bfe054180687e7094d8d527f71e6%29&filter=sc_long_sign&tn=SE_xueshusource_2kduw22v&sc_vurl=http%3A%2F%2Fkns.cnki.net%2FKCMS%2Fdetail%2Fdetail.aspx%3Ffilename%3Djdxk201407006%26dbname%3DCJFD%26dbcode%3DCJFQ&ie=utf-8&sc_us=10315646226932109291

张晓明, 石万忠, 舒志国, 等, 2017.涪陵地区页岩含气量计算模型及应用.地球科学, 42(7):1157-1168. http://www.earth-science.net/WebPage/Article.aspx?id=3602

张晓明, 石万忠, 徐清海, 等, 2015.四川盆地焦石坝地区页岩气储层特征及控制因素.石油学报, 36(8):926-939, 953. doi: 10.7623/syxb201508004

Relative Articles

Supplements(0)

Cited By

Proportional views

Proportional views

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

Figures(8) / Tables(1)

Get Citation

PDF

XML

Article views (6501) PDF downloads(108)

Study on Adsorption Behavior and Mechanism of Shale Gas by Using GCMC Molecular Simulation

doi: 10.3799/dqkx.2018.430

Abstract

References

Proportional views

Catalog

通讯作者: 陈斌, bchen63@163.com

Proportional views

Export File

Citation

Format

Content