Flow control through polymer-grafted smart nanofluidic channels: molecular dynamics simulations.

Presented are results of molecular dynamics simulations that demonstrate flow gating through a polymer-grafted nanopore as a function of effective solvent quality. Analysis of density and flow profiles from the simulations show that the difference in drag force exerted on the flowing solvent due to different polymer brush configurations produces the effective fluid gating. Shear-induced permeability changes through these nanopores has also been investigated. These results establish a critical starting point in nanofluidics from which continuum modeling can be developed to design this emerging class of smart nanoporous materials with tailor-made properties.