Molecular dynamics study of shale oil adsorption and diffusion behavior in reservoir nanopores: Impact of hydrocarbon composition and surface type

Understanding shale oil adsorption in reservoir nanopores is essential for efficient extraction. This study used MD simulations to analyze the adsorption and diffusion of two- and multi-component hydrocarbons (Aromatics, Alkanes, Resin) on various shale surfaces (Calcite, Montmorillonite, Quartzite, Organic) at 353 K and 25 MPa. Hydrocarbons formed a bilayer adsorption structure comprising a high-concentration adsorption layer (L1, 0.35–0.90 g/cm³) and a low concentration weak adsorption layer (L2), with adsorption density ranked as Resin > Aromatics > Alkanes. Reservoir surfaces were classified as ionic (e.g., calcite, montmorillonite) and non-ionic (e.g., quartz, graphite), and polar hydrocarbons exhibited higher adsorption densities and energies on ionic surfaces due to combined electrostatic and van der Waals interactions, while non-ionic surfaces showed smaller adsorption differences. For multicomponent hydrocarbons, adsorption layer densities followed the order: graphite > MMT-SiO > quartz > calcite > MMT-Na, with competitive adsorption observed. The polar component exhibited a greater adsorption advantage on the calcite, MMT-SiO side and graphite surfaces due to electrostatic interactions and π-π interactions, and a lesser advantage on the MMT-Na side and quartz surfaces. Hydrocarbon diffusivity was influenced by molecular mass and polarity and ordered as Alkanes > Aromatics ≫ Resin. Polar molecules had a weaker diffusion than nonpolar molecules at similar molecular masses. Among the multicomponent hydrocarbons, the self-diffusion coefficient (Self-D) of Resin increased, while that of lighter components decreased compared to two-component systems. These findings offer strategies for improving shale oil recovery by tailoring injection fluids to reservoir types, anionic surfactants or chelating agents may be used to reduce electrostatic interactions in carbonate and clay reservoirs, while nonionic surfactants may be more effective in quartz reservoirs.