High-ionic-strength electroosmotic flows in uncharged hydrophobic nanochannels

We report molecular dynamics simulation results of high-ionic-strength electroosmotic flows inside uncharged nanochannels. The possibility of this unusual electrokinetic phenomenon has been discussed by Dukhin et al. [A. Dukhin, S. Dukhin, P. Goetz, Langmuir 21 (2005) 9990]. Our computed velocity profiles clearly indicate the presence of a net flow with a maximum velocity around 2 m/s. We found the apparent zeta potential to be −29.7±6.8 mV−29.7±6.8 mV, using the Helmholtz–Smoluchowski relation and the measured mean velocity. This value is comparable to experimentally measured values in Dukhin et al. and references therein. We also investigate the orientations of water molecules in response to an electric field by computing polarization density. Water molecules in the bulk region are oriented along the direction of the external electric field, while their near-wall orientation shows oscillations. The computation of three-dimensional density distributions of sodium and chloride ions around each individual water molecule show that chloride ions tend to concentrate near a water molecule, whereas sodium ions are diffusely distributed.

Molecular dynamics simulation demonstrates unusual electroosmotic flows on uncharged hydrophobic surfaces. The apparent zeta potential from velocity measurement was as high as −29.7±6.8 mV−29.7±6.8 mV.Figure optionsDownload as PowerPoint slide