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Optimization of Main Functional Groups of High Efficiency Hydration Inhibitors in Shale Based on Quantum Mechanical Simulation

  • INNOVATIVE TECHNOLOGIES OF OIL AND GAS
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Chemistry and Technology of Fuels and Oils Aims and scope

The hydration of clay minerals in shale is one of the main causes of borewall instability. Efficient shale hydration inhibitors require strong interactions between the inhibitor and the mineral surface, such as van der Waals forces, static electricity, hydrogen bonds, and even the formation of chemical bonds, which can significantly reduce the crystal layer spacing of clay minerals. The selection of main functional group of inhibitor plays a decisive role in the performance of inhibitor. The density functional theory method based on quantum mechanics can simulate and calculate the interaction between inhibitor and montmorillonite (001) plane, and study its electronic structure and properties at the atomic level. The adsorption of C2H5–NH2, C2H5–OH, C2H5–OCH3, C2H5–CHO and C2H5–COCH3 on Montmorillonite (001) was calculated by density functional simulation. The adsorption of inhibitor functional groups on montmorillonite (001) layer was studied comprehensively from the aspects of adsorption configuration, adsorption energy, charge population, frontier orbit and differential electron density distribution. According to this study, the primary amine group is suitable as the main functional group of hydration inhibitor. Meanwhile, this paper provides theoretical support for the development of efficient surface hydration inhibitors..

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Acknowledgments

The authors cordially acknowledge the financial support of the National Natural Science Foundation of China (No.:51974270) and the Science and Technology Cooperation Project of the CNPC-SWPU Innovation Alliance (No.:2020CX040201). The National Natural Science Foundation: The mechanism and method of reinforcing the reinforced body by plugging in shale water-based drilling fluid (No.:51974270). The Science and Technology Cooperation Project of the CNPC-SWPU Innovation Alliance: Research on matching technology to reduce the complicated conditions and downhole accidents of long horizontal sections (No.:2020CX040201).

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Authors and Affiliations

  1. State Key Laboratory of Oil & Gas Reservoir Geology and Exploitation, Southwest Petroleum University, Chengdu, China

    Wang Pingquan, Tang Tao, Su Junlin, Ran Chao & Xie Gang

  2. Petroleum Engineering Technology Institute of Southwest Petroleum Branch, SINOPEC, DeYang, SiChuan, China

    Tang Tao

  3. Research Institute of Exploration and Development, Xinjiang Oilfield Company, PetroChina, Karamay, Xinjiang, China

    Wang Chuan

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  1. Wang Pingquan
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Correspondence to Tang Tao.

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Translated from Khimiya i Tekhnologiya Topliv i Masel, No. 2, pp. 126–133 March– April, 2023.

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Pingquan, W., Tao, T., Junlin, S. et al. Optimization of Main Functional Groups of High Efficiency Hydration Inhibitors in Shale Based on Quantum Mechanical Simulation. Chem Technol Fuels Oils 59, 404–419 (2023). https://doi.org/10.1007/s10553-023-01540-6

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