Influence of Carbon Nanocone Structure on Ultraefficient Water Flow

High Resolution Image Download MS PowerPoint Slide In this study, using nonequilibrium molecular dynamics simulations, the water flow in carbon nanocones is studied using the TIP4P/2005 rigid water model. The results demonstrate a nonuniform dependence of the flow on the cone apex angle and the diameter of the opening where the flow is established, leading to a significant increase in the flow in some cases. The effects of the cone diameter and pressure gradient are investigated to explain flow behavior with different system structures. We observed that some cones can precisely optimize the water flow precisely. Nanocones with a larger opening facilitate the sliding of water, significantly increasing the flow, thus suggesting their potential as structural components for advanced membranes in water purification and desalination technologies. Analysis of the hydrogen bond network reveals that narrower opening angles limit water mobility due to extreme spatial confinement, which imposes a highly ordered water structure and high translocation barriers. The study demonstrates that the nanocone apex angle can be used as a design parameter to precisely tune water transport by controlling the local hydrogen bond penalty. These findings suggest that carbon nanocones are promising candidates for high-flux membranes. While this work focuses on pure water transport, the identified geometry-dependent flow modulation and high permeability provide a fundamental basis for future investigations of their selectivity and salt rejection capabilities in water treatment applications.