Water transport inside a single-walled carbon nanotube driven by temperature gradient

TL;DR

This study uses molecular dynamics simulations to show that a temperature gradient can drive water transport inside single-walled carbon nanotubes, with transport efficiency influenced by nanotube diameter and water potential energy.

Contribution

It demonstrates how temperature gradients induce water movement in nanotubes and highlights the role of potential energy and diameter differences in transport behavior.

Findings

Water cluster accelerates under temperature gradient

Potential energy influences water transport

Diameter mismatch creates transport barriers

Abstract

In this work, by means of molecular dynamics simulations, we consider mass transport of a water cluster inside a single-walled carbon nanotube (SWNT) with the diameter of about 1.4 nm. The influence of the non-equilibrium thermal environment on the confined water cluster has been investigated by imposing a longitudinal temperature gradient to the SWNT. It is demonstrated that the water cluster is transported with the average acceleration proportional to the temperature gradient. Additional equilibrium simulations suggest that the temperature dependence of the potential energy of the confined water is sufficient to realize the transport. Particularly for the system with hydrophobic interface, the water-water intrinsic potential energy appears to play a dominant role. The transport simulations were also performed for a system with a junction between two different SWNTs. The results suggest that an angstrom difference in diameter may result in large barrier for water transported through a small diameter SWNT.