Competition between hydrogen bonding and electric field in single-file transport of water in carbon nanotubes

TL;DR

This study uses molecular dynamics simulations to explore how perpendicular electric fields influence single-file water transport in carbon nanotubes, revealing that strong fields significantly hinder permeation.

Contribution

It provides new insights into the competition between hydrogen bonding and electric fields affecting water transport at the nanoscale.

Findings

Water permeation decreases with increasing electric field strength.

Permeation is nearly halted at electric fields of 4 V/nm.

Hydrogen bonds are disrupted by strong perpendicular electric fields.

Abstract

Recent studies have shown the possibility of water transport across carbon nanotubes, even in the case of nanotubes with small diameter (0.822 nm). In this case, water shows subcontinuum transport following an ordered 1D structure stabilized by hydrogen bonds. In this work, we report MD simulations describing the effect of a perpendicular electric field in this single-file water transport in carbon nanotubes. We show that water permeation is substantially reduced for field intensities of 2-3 V/nm and it is no longer possible under perpendicular fields of 4 V/nm.