Title: Effects of surface charge density and distribution on the nanochannel electro-osmotic flow

Authors: Bohumir Jelinek; Sergio D. Felicelli; Paul F. Mlakar; John F. Peters

Addresses: Center for Advanced Vehicular Systems, Mississippi State University, 200 Research Boulevard, Starkville, Mississippi 39759, USA. ' Mechanical Engineering Department, Mississippi State University, Mail Stop 9552, 210 Carpenter Building, Mississippi State, Mississippi 39762, USA. ' US Army ERDC, 3909 Halls Ferry Rd., Vicksburg, Mississippi 39180, USA. ' US Army ERDC, 3909 Halls Ferry Rd., Vicksburg, Mississippi 39180, USA

Abstract: Surface charge density and distribution dependence of a nanochannel electro-osmotic flow was examined using a Molecular Dynamics (MD) model. Systems consisting of Na+ and Cl? ions in water confined between crystalline walls with varying negative charge on inner surfaces in an external electric field were investigated. At low surface charge densities, water flows as expected by common interpretations of electro-osmosis. At intermediate surface charge density, the flow exhibits a maximum. Strongly charged surfaces cause adsorption of counterions, immobilisation of the near-wall fluid layers, and subsequent flow reversal. An effect of increase in the viscosity of water near the strongly charged surface was demonstrated. When the discrete –1 e charge was distributed on a subgrid of surface atoms, the flow deteriorated and reversed at much lower surface charge densities than when all the surface atoms carried equal partial charge.

Keywords: nanochannels; electrokinetic ?ow; electro-osmosis; ?ow reversal; surface charge; charge density; charge distribution; density effects; viscosity; molecular dynamics.

DOI: 10.1504/IJTAMM.2011.043537

International Journal of Theoretical and Applied Multiscale Mechanics, 2011 Vol.2 No.2, pp.165 - 183

Published online: 31 Oct 2011 *

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