Molecular modeling on Gulong shale oil and wettability of reservoir matrix

FengLu Cui, Xu Jin, He Liu, HengAn Wu, FengChao Wang

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Understanding molecular interactions between oil and reservoir matrix is crucial to develop a productive strategy for enhanced oil recovery. Molecular dynamics simulation has become an important method for analyzing microscopic mechanisms of some static properties and dynamic processes. However, molecular modeling of shale oil and reservoir matrix is still challenging, due to their complex features. Wettability, which is the measurement of oil-matrix interactions, requires in-depth understanding from the microscopic perspective. In this study, the density, interfacial tension and viscosity of eleven common components in shale oil are calculated using molecular dynamics simulations. Then a molecular model of Gulong shale oil is built, based on the reported experimental results and simulations. Compared with the variation in hydrocarbon content, the change in polar component content leads to more significant variations in the physical properties of shale oil. This molecular model is also employed to investigate the wettability of shale-oil nanodroplets on minerals and organic matter, with or without the surrounding aqueous phase. This work suggests fresh ideas for studying the oil-matrix interactions on the nanoscale and provides theoretical guidance for shale oil exploitation.

Cited as: Cui, F., Jin, X., Liu, H., Wu, H., Wang, F. Molecular modeling on Gulong shale oil and wettability of reservoir matrix. Capillarity, 2022, 5(4): 65-74.


Shale oil, molecular modeling, oil-matrix interactions, wetting, molecular dynamics simulations

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Abdel-Azeim, S., Sakthivel, S., Kandiel, T. A., et al. Specificity and synergy at the oil-brine interface: New insights from experiments and molecular dynamics simulations. Energy & Fuels, 2021, 35(18): 14647-14657.

Cai, J., Jin, T., Kou, J., et al. Lucas–Washburn equation-based modeling of capillary-driven flow in porous systems. Langmuir, 2021, 37(5): 1623-1636.

Cai, J., Perfect, E., Cheng, C., et al. Generalized modeling of spontaneous imbibition based on Hagen–Poiseuille flow in tortuous capillaries with variably shaped apertures. Langmuir, 2014, 30(18): 5142-5151.

Cao, Z., Liu, G., Kong, Y., et al. Lacustrine tight oil accumulation characteristics: Permian Lucaogou Formation in Jimusaer Sag, Junggar Basin. International Journal of Coal Geology, 2016, 153: 37-51.

Chang, X., Xue, Q., Li, X., et al. Inherent wettability of different rock surfaces at nanoscale: A theoretical study. Applied Surface Science, 2018, 434: 73-81.

Chen, C., Jiang, X., Sui, Y. Prediction of transport properties of fuels in supercritical conditions by molecular dynamics simulation. Energy Procedia, 2019, 158: 1700-1705.

Cygan, R. T., Liang, J., Kalinichev, A. G. Molecular models of hydroxide, oxyhydroxide, and clay phases and the development of a general force field. Journal of Physical Chemistry B, 2004, 108(4): 1255-1266.

Falk, K., Coasne, B., Pellenq, R., et al. Subcontinuum mass transport of condensed hydrocarbons in nanoporous media. Nature Communications, 2015, 6(1): 6949.

Fan, J., Coninck, J. D., Wu, H., et al. Microscopic origin of capillary force balance at contact line. Physical Review Letters, 2020, 124(12): 125502.

Fennell, C. J., Gezelter, J. D. Is the Ewald summation still necessary? Pairwise alternatives to the accepted standard for long-range electrostatics. Journal of Chemical Physics, 2006, 124(23): 234104.

Golparvar, A., Zhou, Y., Wu, K., et al. A comprehensive review of pore scale modeling methodologies for multiphase flow in porous media. Advances in Geo-Energy Research, 2018, 2(4): 418-440.

Gong, H., Li, Y., Dong, M., et al. Effect of wettability alteration on enhanced heavy oil recovery by alkaline flooding. Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2016, 488: 28-35.

Haagh, M. E. J., Sîretanu, I., Duits, M. H. G., et al. Salinity-dependent contact angle alteration in oil/brine/silicate systems: the critical role of divalent cations. Langmuir, 2017, 33(14): 3349-3357.

He, W., Meng, Q., Feng, Z., et al. In-situ accumulation theory and exploration & development practice of Gulong shale oil in Songliao Basin. Acta Petrolei Sinica, 2022, 43(1): 1-14. (in Chinese)

Huai, J., Xie, Z., Li, Z., et al. Displacement behavior of methane in organic nanochannels in aqueous environment. Capillarity, 2020, 3(4): 56-61.

Hong, X., Yu, H., Xu, H., et al. Competitive adsorption of asphaltene and n-heptane on quartz surfaces and its effect on crude oil transport through nanopores. Journal of Molecular Liquids, 2022, 359: 119312.

Jin, X., Li, G., Meng, S., et al. Microscale comprehensive evaluation of continental shale oil recoverability. Petroleum Exploration and Development, 2021, 48(1): 256-268.

Kelkar, M. S., Rafferty, J. L., Maginn, E. J., et al. Prediction of viscosities and vapor-liquid equilibria for five polyhydric alcohols by molecular simulation. Fluid Phase Equilibria, 2007, 260(2): 218-231.

Kirkwood, J. G., Buff, F. P. The statistical mechanical theory of surface tension. Journal of Chemical Physics, 1949, 17(3): 338-343.

Liu, H., Zhu, Z., Patrick, W., et al. Pore-scale numerical simulation of supercritical CO2 migration in porous and fractured media saturated with water. Advances in Geo-Energy Research, 2020, 4(4): 419-434.

Ma, P., Xia, S., Xia, Q. Concise Manual of Chemical Property Data. Beijing, China, Chemical Industry Press, 2013. (in Chinese)

Manjunatha, L., Takamatsu, H., Cannon, J. J. Atomic-level breakdown of Green-Kubo relations provides new insight into the mechanisms of thermal conduction. Scientific Reports, 2021, 11: 5597.

Mikami, Y., Liang, Y., Matsuoka, T., et al. Molecular dynamics simulations of asphaltenes at the oil-water interface: From nanoaggregation to thin-film formation. Energy & Fuels, 2013, 27(4): 1838-1845.

Myint, P. C., Firoozabadi, A. Thin liquid films in improved oil recovery from low-salinity brine. Current Opinion in Colloid & Interface Science, 2015, 20(2): 105-114.

Plimpton, S. Fast parallel algorithms for short-range molecular dynamics. Journal of Computational Physics, 1995, 117(1): 1-19.

Sedghi, M., Piri, M., Goual, L. Atomistic molecular dynamics simulations of crude oil/brine displacement in calcite mesopores. Langmuir, 2016, 32(14): 3375-3384.

Shaat, M., Javed, U., Faroughi, S. Wettability and confinement size effects on stability of water conveying nanotubes. Scientific Reports, 2020, 10: 17167.

Siu, S. W. I., Pluhackova, K., Böckmann, R. A. Optimization of the OPLS-AA force field for long hydrocarbons. Journal of Chemical Theory and Computation, 2012, 8(4): 1459-1470.

Sui, H., Zhang, F., Wang, Z., et al. Molecular simulations of oil adsorption and transport behavior in inorganic shale. Journal of Molecular Liquids, 2020, 305: 112745.

Sun, C., Bai, B. Improved CO2 /CH4 separation performance in negatively charged nanoporous graphene membranes. Journal of Physical Chemistry C, 2018, 122(11): 6178-6185.

Sun, L., Liu, H., He, W., et al. An analysis of major scientific problems and research paths of Gulong shale oil in Daqing Oilfield, NE China. Petroleum Exploration and Development, 2021, 48(3): 527-540.

Tian, S., Erastova, V., Lu, S., et al. Understanding model crude oil component interactions on kaolinite silicate and aluminol surfaces: Toward improved understanding of shale oil recovery. Energy & Fuels, 2018, 32(2): 1155-1165.

Wang, Q., Qin, Y., Jia, W., et al. Density and viscosity of tight oil from Yanchang Formation, Ordos Basin, China and the geochemical controls. Petroleum Science and Technology, 2018, 36(16): 1298-1304.

Wang, S., Javadpour, F., Feng, Q. Molecular dynamics simulations of oil transport through inorganic nanopores in shale. Fuel, 2016, 171: 74-86.

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, H., Devegowda, D., Huang, L. EOR solvent-oil interaction in clay-hosted pores: Insights from molecular dynamics simulations. Fuel, 2019, 249: 233-251.

Xu, H., Yu, H., Fan, J., et al. Enhanced gas recovery in kerogen pyrolytic pore network: Molecular simulations and theoretical analysis. Energy & Fuels, 2021, 35(3): 2253-2267.

Young, T. An essay on the cohesion of fluids. Philosophical Transactions of the Royal Society of London, 1805, 95: 65-87.

Zhang, W., Feng, Q., Wang, S., et al. Oil diffusion in shale nanopores: Insight of molecular dynamics simulation. Journal of Molecular Liquids, 2019, 290: 111183.

Zhang, Y., Guo, W. Molecular insight into the tight oil movability in nano-pore throat systems. Fuel, 2021, 293: 120428.

Zhao, J., Yao, G., Ramisetti, S. B., et al. Molecular dynamics investigation of substrate wettability alteration and oil transport in a calcite nanopore. Fuel, 2019, 239: 1149-1161.

Zhong, J., Wang, P., Zhang, Y., et al. Adsorption mechanism of oil components on water-wet mineral surface: A molecular dynamics simulation study. Energy, 2013, 59: 295-300.

Zou, C., Yang, Z., Wang, H., et al. Exploring petroleum inside source kitchen: Jurassic unconventional continental giant shale oil & gas field in Sichuan basin. Acta Geologica Sinica, 2019, 93(7): 1551-1562. (in Chinese)


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