Impact of Adsorption on Gas Transport in Nanopores

Given the complex nature of the interaction between gas and solid atoms, the development of nanoscale science and technology has engendered a need for further understanding of gas transport behavior through nanopores and more tractable models for large-scale simulations. In the present paper, we utilize molecular dynamic simulations to demonstrate the behavior of gas flow under the influence of adsorption in nano-channels consisting of illite and graphene, respectively. The results indicate that velocity oscillation exists along the cross-section of the nano-channel, and the total mass flow could be either enhanced or reduced depending on variations in adsorption under different conditions. The mechanisms can be explained by the extra average perturbation stress arising from density oscillation via the novel perturbation model for micro-scale simulation, and approximated via the novel dual-region model for macro-scale simulation, which leads to a more accurate permeability correction model for industrial applications than is currently available.