Water Molecules in a Carbon Nanotube under an Applied Electric Field at Various Temperatures and Pressures

Water confined in carbon nanotubes (CNTs) under the influence of an electric field exhibits behavior different to that of bulk water. Such behavior is fascinating from a nanoscience point of view and has potential application in nanotechnology. Using molecular dynamics simulations, we investigate the structure of water molecules in an $(8,8)$ CNT, under an electric field at various temperatures and pressures. In the absence of an electric field, water in the CNT has an ordered (solid-like) structure at temperatures of 200 K and 250 K. The solid-like structure of water at these low temperatures exhibits ferroelectric properties. At 300 K, the structure of water is solid-like or disordered (liquid-like), i.e., an unstable structure. This indicates that a melting point occurs at around these conditions. Increasing the pressure to 10 MPa does not change the structure at 300 K. At 350 K, water is completely melted and has only a disordered structure. Under an applied electric field of 1 V/nm, water forms a solid-like structure at all simulation temperatures up to 350 K. This suggests that the electric field induces a phase transition from liquid to ice-nanotube, at temperatures as high as 350 K. The structure of the ice-nanotube under an applied electric field differs from that formed in the absence of an electric field at low temperature. The electrostatic interaction within the ice-nanotube under an electric field is stronger than that in the absence of an electric field. View Full-Text