Highly efficient water desalination in carbon nanocones

Inspired by the highly efficient water transport presented in hourglass-shaped aquaporin channels, molecular dynamics simulations were conducted to study water desalination in carbon nanocones (CNCs). Their desalination performance (salt rejection, water flow) depends on the cone size, angle, and flow direction (nonequilibrium). Free energy calculations reveal that ultrasmall CNCs with apex angles of 19.2° provide the best desalination performance, since they contain relatively ordered water structures, providing high water flows, but have a high ion rejection rate. The desalination performance observed in these CNCs is better than in nanoporous graphene and MoS2 monolayers. [Display omitted]