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Colloids and Surfaces A: Physicochem. Eng. Aspects 267 (2005) 103109 Atomistic simulation of KCl transport in charged silicon
 

Summary: Colloids and Surfaces A: Physicochem. Eng. Aspects 267 (2005) 103­109
Atomistic simulation of KCl transport in charged silicon
nanochannels: Interfacial effects
R. Qiao, N.R. Aluru
Department of Mechanical and Industrial Engineering, Beckman Institute for Advanced Science and Technology,
University of Illinois at Urbana-Champaign, Urbana, IL 61801, USA
Available online 16 August 2005
Abstract
Electroosmotic flow is an important fluid transport mechanism in nanofluidic systems. In this paper, we investigate the ion distribution and
velocity profiles of KCl solution in two oppositely charged silicon nanochannels by using molecular dynamics simulations. The continuum
theories, based on the Poisson­Boltzmann equation and the Navier­Stokes equations, predict that the distribution of the counter-ions, water
flux and ionic conductivity in the two oppositely charged channels are the same. However, molecular dynamics simulations show very different
results. First, the counter-ion distributions are substantially different in the two channels. Second, the water flux and ionic conductivity in the
two channels differ by a factor of more than three. Third, the co-ion fluxes are in the opposite direction. The different counter-ion distributions
in the two channels are attributed to the different size of the K+
and Cl-
ions and the discreteness of the water molecules, and the asymmetric
dependence of the water and ion transport is attributed to the asymmetric dependence of the hydrogen bonding of water near the charged
silicon surface, which influences the dynamic behavior of interfacial water significantly.
© 2005 Elsevier B.V. All rights reserved.

  

Source: Aluru, Narayana R. - Department of Mechanical and Industrial Engineering, University of Illinois at Urbana-Champaign

 

Collections: Engineering; Materials Science