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

In this work, by means of molecular dynamics simulations, we consider the mass transport of a water cluster inside a single-walled carbon nanotube (SWNT) with a 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 on the SWNT. It is demonstrated that the water cluster is transported with an 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. In particular, for a system with a 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 a large barrier for water being transported through a small diameter SWNT.