Molecular dynamics simulations of ion transport through carbon nanotubes. II. Structural effects of the nanotube radius, solute concentration, and applied electric fields

The reported work extends previously published research on transport in aqueous ionic solutions through carbon nanotubes. Specifically, the effects of the nanotube radius, solute concentration, and applied external electric fields on the solution structuring are investigated in terms of spatial density distributions, pair distribution functions, and electrostatic potential profiles. Several simulated structural features are consistent with general theoretical results of nanofluidics and can be interpreted fairly well with respect to these (such as the Donnan-type voltages established at the channel apertures depending on the logarithm of the maximum ion concentration). The simulated properties are based on averages over the largest data collection times reported in the literature (0.8 μs), providing accurate estimates of the measured quantities.