Transport of ions through a (6,6) carbon nanotube under electric fields

Abstract

The transport of water and ions through carbon nanotubes (CNTs) is crucial in nanotechnology and biotechnology. Previous investigation indicated that the ions can hardly pass through (6,6) CNTs due to their hydrated shells. In the present study, utilizing molecular dynamics simulation, it is shown that the energy barrier mainly originating from the hydrated water molecules could be overcome by applying an electric field large enough in the CNT axis direction. Potential of mean force is calculated to show the reduction of energy barrier when the electric field is present for (Na+, K+, Cl−) ions. Consequently, ionic flux through (6,6) CNTs can be found once the electric field becomes larger than a threshold value. The variation of the coordination numbers of ions at different locations from the bulk to the center of the CNT is also explored to elaborate this dynamic process. The thresholds of the electric field are different for Na+, K+, and Cl− due to their characteristics. This consequence might be potentially applied in ion selectivity in the future.