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.