مشخصات پژوهش

Molecular dynamics simulations were performed to investigate ionic selectivity of boron nitride nanotubes. The simulated systems were composed of a boron nitride nanotube inserted in a silicon nitride membrane immersed in an aqueous ionic solution. The consid- ered nanotubes were fixed in a silicon nitride membrane and an external electrical field was applied on the systems along the axis of nanotubes. We found that the (7, 7) and (8, 8) boron nitride nanotubes were exclusively selective to ions. A (7, 7) boron nitride nanotube could selectively conduct Na + ions. In contrast, a (8, 8) boron nitride nanotube could selec- tively conduct Cl − ions. Some simulated properties, including the ionic current, the water structure inside nanotubes, the retention time of the ions, ion-water radial distribution func- tions, and normalized transport rate of water with respect to the number of transported ions, were calculated. The current was found to increase linearly with voltage.