Breakdown of 1D water wires inside Charged Carbon Nanotubes

TL;DR

This study uses Molecular Dynamics to explore how water behaves inside charged and pristine carbon nanotubes, revealing breakdown of 1D water wires and new water structures due to charging effects.

Contribution

It demonstrates how charging CNTs alters water structure and dynamics, introducing new configurations and energy barriers not previously characterized.

Findings

Breakdown of 1D water wires in charged CNTs

Emergence of triangular faced water structures

Significant increase in potential barriers due to charging

Abstract

Using Molecular Dynamics approach we investigated the structure, dynamics of water confined inside pristine and charged 6,6 carbon nanotubes (CNTs). This study reports the breakdown of 1D water wires and the emergence of triangular faced water on incorporating charges in 6,6 CNTs. Incorporation of charges results in high potential barriers to the flipping of water molecules due to the formation of a large number of hydrogen bonds. The PMF analyses show the presence of ~2 kcal/mol barrier for the movement of water inside pristine CNT and almost negligible barrier in charged CNTs.