Effects of π-π Stacking on Shale Gas Adsorption and Transport in Nanopores

The pi-pi interaction is a prevalent driving force in the formation of various organic porous media, including the shale matrix. The configuration of pi-pi stacking in the shale matrix significantly influences the properties of shale gas and plays a crucial role in understanding and exploiting gas resources. In this research, we investigate the impact of different pi-pi stacking configurations on the adsorption and transport of shale gas within the nanopores of the shale matrix. To achieve this, we construct kerogen nanopores using pi-pi stacked columns with varying stacking configurations, such as offset/parallel stacking types and different orientations of the stacked columns. Through molecular dynamics simulations, we examined the adsorption and transport of methane within these nanopores. Our findings reveal that methane exhibits stronger adsorption in smoother nanopores, with this adsorption remaining unaffected by the nanoflow. We observe a heterogeneous distribution of the 2D adsorption free energy, which correlates with the specific pi-pi stacking configurations. Additionally, we introduce the concept of "directional roughness" to describe the surface characteristics, finding that the nanoflow flux increases as the roughness decreases. This research contributes to the understanding of shale gas behavior in the shale matrix and provides insights into nanoflow properties in other porous materials containing pi-pi stackings.