Effect of Temperature on Velocity Profiles of Ions and Water Molecules in Charged Nanotubes

Abstract

Abstract High surface charge density makes it possible for charge inversion to occur in the electrical double layer, in which cases, flow reversal appears for electroosmotic driven flow that is one of the best-known methods of fluid transport based on the electro-kinetic phenomenon. Reverse electroosmotic flow of an aqueous solution of KCl was studied using MD method in this work. Nonequilibrium molecular dynamics simulations were carried out to investigate the effect of temperature on velocity profiles of ions and water molecules confined in charged carbon nanotubes (CNTs) with a diameter of 3.0 nm. The results demonstrate that the temperature dependence of velocity of ions and water molecules is obviously different for various distances to the tube wall. It is found that the temperature has a direct effect on the ion velocity profiles, that is, as the temperature increases, the velocity of either counter-ion or co-ion in the diffuse layer increases significantly though the velocity drops sharply in the vicinity of the tube wall surface. As for water molecules, the MD simulations show plenty of velocity profiles, in which the velocity is slightly positive near the tube wall, but is negative in most of the rest region. The temperature effect on reverse electroosmotic flow is clearly observed, which is reflected in two aspects: the viscosity of the fluid and the velocity profiles of ion and water molecule.