Translocation of a nanoparticle through a fluidic channel: the role of grafted polymers

The surface properties of nanoparticles (NPs) are key factors for their design and use in biomedicine; however, our understanding of the effect of surface properties on the translocation of NPs through membranes is still rather poor. Herein, we have used molecular dynamics simulations to study the translocation of a polymer-grafted NP through a fluidic channel. We change the length, number, amount of charge and the charge position of grafted polymers. With the increase of polymer length, the NP flux decreases as a whole due to the increase of NP size, where the -NP translocation fails at the smallest polymer length, because of the strong binding of Na(+). Surprisingly, the NP flux exhibits a maximum with the increase of the polymer number or charge amount, which is co-determined by the NP net charge and size. Owing to the NP-membrane adsorption and NP-ion binding, the NP flux decreases with the decrease of charge position. We also analyze the transport of counterions, which depends on both the NP-ion binding and NP dynamics. Finally, we investigate the effect of electric fields for a given NP type. Our results reveal the important role of grafted polymers in the NP translocation and may have implications in the design of highly efficient NP delivery.