Abstract
Nanopumps conducting fluids through nanochannels have attracted considerable interest for their potential applications in nanofiltration, water desalination and drug delivery. Here, we demonstrate by molecular dynamics (MD) simulations that a nano screw pump is designed with helical nanowires embedded in a nanochannel, which can be used to drive unidirectional water flow. Such helical nanowires have been successfully synthesized in many experiments. By investigating the water transport mechanism through nano screw pumps with different configuration parameters, three transport modes were observed: cluster-by-cluster, pseudo-continuous, and linear-continuous, in which the water flux increases linearly with the rotating speed. The influences of the nanowires' surface energy and the screw's diameter on water transport were also investigated. Results showed that the water flux rate increases as the decreasing wettability of helical nanowires. The deviation in water flux in screw pumps with smaller radius is attributed to the weak hydrogen bonding due to space confinement and the hydrophobic blade. Moreover, we also proposed that such screw pumps with appropriate diameter and screw pitch can be used for water desalination. The study provides an insight into the design of multifunctional nanodevices for not only water transport but water desalination in practical applications.