Mechanisms of carbon dioxide extracting oil at the boundary layer on shale nanopore surface: insights from molecular dynamics

Boundary layer formed by crude oil on the shale nanopores surface hinders fluidity of crude oil and leads to a decline in oil recovery. CO2 injection has been considered as an effective method to enhance shale oil recovery. However, the impact of CO2 on the disruption of boundary layers within shale nanopores and the extraction mechanisms of crude oil during the recovery process remains unclear. In this work, molecular dynamics simulation was employed to investigate the process of using scCO2 to extract crude oil from shale nanopore surface. During the process of scCO2 extraction, polar molecules have the capability to reduce the diffusion coefficient, prolong the residence time, and decrease flowability of decane, ultimately resulting in a deterioration of its kinetic properties. Phenol, with its hydrophilic hydroxyl group, closely adheres to the shale surface, while the oleophylic benzene ring covers the shale surface, causing a transition in the wettability of this segment from hydrophilic to oleophylic. As a result, a substantial adsorption of decane occurs on phenol. The research findings contribute to the comprehension of the scCO2 extraction mechanism and the advancement of unconventional oil and gas resources.