Effects of gas reservoir configuration and pore radius on shale gas nanoflow: A molecular dynamics study

We calculated methane transport through cylindrical graphite nanopores in cyclical steady-state flows using non-equilibrium molecular dynamics simulations. First, two typical gas reservoir configurations were evaluated: open (OS) and closed (CS) systems in which pores connect to the gas reservoir without/with a graphite wall parallel to the gas flow. We found that the OS configuration, which is commonly used to study nanoflows, exhibited obvious size effects. Smaller gas reservoir cross-sectional areas were associated with faster gas flows. Because Knudsen diffusion and slip flow in pores are interrupted in a gas reservoir that does not have walls as constraints, OSs cannot be relied upon in cyclical nanoflow simulations. Although CSs eliminated size effects, they introduced surface roughness effects that stem from the junction surface between the gas reservoir and the pore. To obtain a convergent nanoflow, the length of a side of the gas reservoir cross-section should be at least 2 nm larger than the pore diameter. Second, we obtained methane flux data for various pore radii (0.5-2.5 nm) in CSs and found that they could be described accurately using the Javadpour formula. This is the first direct molecular simulation evidence to validate this formula. Finally, the radial density and flow-velocity distributions of methane in CS pores were analyzed in detail. We tested pores with a radius between 0.5 nm and 2.5 nm and determined that the maximum ratio (∼34%) of slip flow to overall flow occurred in the pore with a radius of 1.25 nm. This study will aid in the design of gas reservoir configurations for nanoflow simulations and is helpful in understanding shale gas nanoflows.