Permeation of Water Nanodroplets on Carbon Nanotubes Forests

TL;DR

This study uses molecular dynamics simulations to explore how water nanodroplets interact with carbon nanotube arrays, revealing how surface functionalization influences permeation and wetting behavior.

Contribution

It demonstrates how chemical functionalizations can tune the wetting and permeation properties of water droplets on carbon nanotube nanopores.

Findings

Hydrogen functionalization increases liquid permeation.

Hydrophilic functionalizations prevent droplet permeation.

Surface properties can be tuned to control water behavior.

Abstract

Fully atomistic molecular dynamics simulations were carried out to investigate how a liquid-like water droplet behaves when into contact with a nanopore formed by carbon nanotube arrays. We have considered different tube arrays, varying the spacing between them, as well as, different chemical functionalizations on the uncapped nanotubes. Our results show that simple functionalizations (for instance, hydrogen ones) allow tuning up the wetting surface properties increasing the permeation of liquid inside the nanopore. For functionalizations that increase the surface hydrophilicity, even when the pore size is significantly increased the droplet remains at the surface without tube permeation.