Molecular Insights into the Control Mechanism of the Solid–Liquid Interface Interaction on Shale Oil Occurrence: Grand Canonical Monte Carlo and Molecular Dynamics Simulations Investigation

The strong solid–liquid interaction leads to the complicated occurrence characteristics of shale oil. However, the solid–liquid interface interaction and its controls of the occurrence state of shale oil are poorly understood on the molecular scale. In this work, the adsorption behavior and occurrence state of shale oil in pores of organic/inorganic matter under reservoir conditions were investigated by using grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulations. The adsorption potential energy and interaction energy were quantitatively evaluated, and the control mechanism of the oil–rock interaction on shale oil occurrence was explained. Results show that the density distribution of shale oil is not uniform under the confined space. Multiple layers of adsorption of n-octane occur in graphene pores. The number of adsorbed layers is mainly affected by pore size. With the increasing temperature and pore size, the adsorption site shifts from the high-energy to low-energy site and the solid–liquid interaction weakens. The effect of pressure on the occurrence state can be ignored due to capillary condensation. Minerals and oil chemical compositions also affect the oil–rock interaction and occurrence state. The adsorption intensity of minerals to n-octane decreases in the order graphene > montmorillonite > quartz. Competitive adsorption occurs among oil components. The adsorption order of oil components in graphene is asphaltenes > resin > nonhydrocarbon compound > aromatic hydrocarbons > saturated hydrocarbons. Asphaltenes preferentially adsorb on the surface of organic matter and occupy most of the adsorption surface, while saturated hydrocarbons mainly adsorb on the surface of heavy components or distribute in the pore center. The molecular structure of hydrocarbons also affects the adsorption characteristics. The long-chain hydrocarbons preferentially adsorb on the surface more than short-chain hydrocarbons. The straight-chain hydrocarbons preferentially adsorb more than the branched-chain hydrocarbons. This study provides the microscopic interaction between shale oil and minerals and explores the effect of the control mechanism of the oil–rock interfacial interaction on the occurrence state at the molecular level.