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<p>Carbon dioxide (CO<sub>2</sub>) injection is central to both subsurface carbon storage and enhanced oil recovery in unconventional reservoirs, where displacement efficiency is strongly controlled by nanoconfined interfacial transport that is often oversimplified in pore-scale simulations. In this work, we develop a physics-consistent upscaling workflow that bridges molecular simulations and pore-network modeling (PNM) by transferring molecular-informed parameters into pore-scale two-phase flow predictions. Confined CO<sub>2</sub>-oil structure and energy heterogeneity are first characterized, and the Hybrid Molecular Dynamics-Monte Carlo (MDMC) framework is used to reconstruct long-time transport statistics from short Molecular Dynamics (MD) trajectories. The quasi-static CO<sub>2</sub>-oil displacement is simulated using molecular-informed transport models that account for adsorption layers, interfacial slip, and wettability evolution. Results indicate that adsorption layers reduce the effective hydraulic aperture, increasing capillary entry pressure and shifting relative permeability trends, and interfacial slip enhances pore-scale conductance and significantly improves CO<sub>2</sub> injectivity. To avoid the uncertainty associated with prescribing a constant contact angle in CO<sub>2</sub>-oil systems, progressive wettability alteration is represented through a saturation-dependent slip-length enhancement. Overall, the proposed framework enables scalable integration of nanoconfinement physics into pore-scale CO<sub>2</sub> flooding simulations.</p>

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Porous media flow modeling from molecular simulations to pore-network modeling: physics-consistent upscaling of interfacial transport parameters

  • 期刊论文

  • 发表日期：

    2026年3月9日

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  • Jie Liu,
  • Ke Wang,
  • Huaisen Song,
  • Runjing Guan,
  • Liang Gong,
  • Yongfei Yang,
  • Tao Zhang,
  • Shuyu Sun

摘要

Carbon dioxide (CO2) injection is central to both subsurface carbon storage and enhanced oil recovery in unconventional reservoirs, where displacement efficiency is strongly controlled by nanoconfined interfacial transport that is often oversimplified in pore-scale simulations. In this work, we develop a physics-consistent upscaling workflow that bridges molecular simulations and pore-network modeling (PNM) by transferring molecular-informed parameters into pore-scale two-phase flow predictions. Confined CO2-oil structure and energy heterogeneity are first characterized, and the Hybrid Molecular Dynamics-Monte Carlo (MDMC) framework is used to reconstruct long-time transport statistics from short Molecular Dynamics (MD) trajectories. The quasi-static CO2-oil displacement is simulated using molecular-informed transport models that account for adsorption layers, interfacial slip, and wettability evolution. Results indicate that adsorption layers reduce the effective hydraulic aperture, increasing capillary entry pressure and shifting relative permeability trends, and interfacial slip enhances pore-scale conductance and significantly improves CO2 injectivity. To avoid the uncertainty associated with prescribing a constant contact angle in CO2-oil systems, progressive wettability alteration is represented through a saturation-dependent slip-length enhancement. Overall, the proposed framework enables scalable integration of nanoconfinement physics into pore-scale CO2 flooding simulations.