Water confinement in carbon nanocones: molecular dynamics study

Abstract

The confinement of water molecules within nanostructures is a subject of intense research. Unlike carbon nanotubes (CNTs), carbon nanocones (CNCs) possess a conically expanding cross section, providing significantly different confinement environments within the CNT. In this study, we employed classical molecular dynamics simulations to investigate how the structural and dynamic properties change along the CNC axis, from the base to the tip, and from the water–carbon interface to the interior of CNCs, under varying tip angles. The simulations reveal a high sensitivity of the nanoconfined water structure to the tip angle. Notably, local confinement within CNCs influences water structure up to 15 Å away. The water density exhibits strong modulation in a layered fashion near the CNC interface, depending on the tip angle, indicating complex geometric dependencies. These findings offer new insights into water–CNC interactions and nanoscale confinement, with implications for understanding the unique behavior of water and its potential applications in nanostructured systems.