Simulation of the flow of aqueous solutions through carbon nanotubes

a r t i c l e i n f o a b s t r a c t The flow of aqueous NaCl and NaI solutions through carbon nanotubes is treated by extensive molecular dynamics simulations. The dependence of diverse transport features on the solute specificity, the nanotube geometry, and the various atomic models employed, including polarizability, is addressed in detail. The interpretations are developed in conjunction with the structural details of the solution and the energy barriers the solute components have to overcome.