Dipole alignment of water molecules flowing through a carbon nanotube

The flow of water through nanochannels has promising applications in desalination, energy conversion, and nanomedicine. We have used molecular dynamics simulations to show that the water molecules passing through a wide single-walled carbon nanotube (CNT) get aligned by the flow to have a net dipole moment along the flow direction. With increasing flow velocity, the net dipole moment first increases and eventually saturates to a constant value. This behavior is similar to that of an Ising chain with the flow velocity acting as an effective aligning field. We show that the microscopic origin of this behavior is the preferential entry of water molecules with their dipole vectors pointing inward along the CNT axis.

Automated summary

The flow of water through nanochannels shows potential in various applications such as desalination, energy conversion, and nanomedicine. Through molecular dynamics simulations, we demonstrate that water molecules passing through wide single-walled carbon nanotubes (CNTs) get aligned by the flow to have a net dipole moment along the flow direction. This behavior is similar to an Ising chain with the flow velocity acting as an effective aligning field, and is attributed to the preferential entry of water molecules with their dipole vectors pointing inward along the CNT axis.