Methane Adsorption and Transport in Tortuous Slit-like Nanochannels: A Molecular Simulation Study

Tortuosity is a crucial characteristic of porous materials, such as the shale matrix where shale gas is stored. The presence of tortuous nanochannels significantly affects the adsorption and transport of nanoflows. In this research, we use molecular dynamics simulation (MD) to study the adsorption and transport properties of shale gas (methane) in a curved slit-like nanochannel constructed from bent graphene sheets. Our findings reveal that the curvature of the tortuous channel influences methane adsorption: convex surfaces exhibit stronger adsorption, while concave surfaces exhibit weaker adsorption; the discrepancy is amplified by the nanoflow. Additionally, nanoflow velocity is heterogeneously distributed within the curved channel, with higher tangential flow velocities observed near the entrance and the outer surface. We also identify a "bouncing effect", where the nanoflow not only moves tangentially along the channel but also bounces between the inner and outer walls. Furthermore, methane in narrower channels exhibits higher tangent flow velocity and higher bouncing frequency but smaller flux, whereas larger curvature results in shorter channel length and smaller tortuosity, but the transport tangent velocity and flux are both reduced. The findings of this study can help in the better understanding of shale gas nanoflow properties in tortuous media and provide insights for simulating more general nonstraight nanoflows.