Water structures inside and outside single-walled carbon nanotubes under perpendicular electric field

Abstract

The structures of water inside and outside (6,6), (8,8), and (10,10) singlewalled carbon nanotubes (SWCNTs) under an electric field perpendicular to the tube axis are investigated by molecular dynamics simulations. The results show that dipole reorientation induced by electric field plays a significant role on the structures of confined water inside and outside SWCNTs. Inside SWCNTs, the average water occupancy and the average number of hydrogen bonds (H-bonds) per water molecule decrease as the electric intensity increases. Because the field intensity is sufficiently strong, the initial water structures inside the SWCNTs are destroyed, and the isolated water clusters are found. Outside SWCNTs, the azimuthal distributions of the density and the average number of H-bonds per water molecule around the solid walls become more and more asymmetric as the electric intensity increases. The percentages of water molecules involved in 0-5 H-bonds for all the three types of SWCNTs under different field intensities are displayed. The results show that those water molecules involved with most H-bonds are the most important to hold the original structures. When the electric field direction is parallel with the original preferred orientation, the density and the H-bond connections in water will be increased; when the electric field direction is perpendicular to the original preferred orientation, the density and the H-bond connections in water will be decreased.