Generic transport coefficients of a confined electrolyte solution

Hiroaki Yoshida, Hideyuki Mizuno, Tomoyuki Kinjo, Hitoshi Washizu, and Jean-Louis Barrat
Phys. Rev. E 90, 052113 – Published 11 November 2014

Abstract

Physical parameters characterizing electrokinetic transport in a confined electrolyte solution are reconstructed from the generic transport coefficients obtained within the classical nonequilibrium statistical thermodynamic framework. The electro-osmotic flow, the diffusio-osmotic flow, the osmotic current, as well as the pressure-driven Poiseuille-type flow, the electric conduction, and the ion diffusion are described by this set of transport coefficients. The reconstruction is demonstrated for an aqueous NaCl solution between two parallel charged surfaces with a nanoscale gap, by using the molecular dynamic (MD) simulations. A Green-Kubo approach is employed to evaluate the transport coefficients in the linear-response regime, and the fluxes induced by the pressure, electric, and chemical potential fields are compared with the results of nonequilibrium MD simulations. Using this numerical scheme, the influence of the salt concentration on the transport coefficients is investigated. Anomalous reversal of diffusio-osmotic current, as well as that of electro-osmotic flow, is observed at high surface charge densities and high added-salt concentrations.

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  • Received 28 July 2014

DOI:https://doi.org/10.1103/PhysRevE.90.052113

©2014 American Physical Society

Authors & Affiliations

Hiroaki Yoshida1,2,*, Hideyuki Mizuno3, Tomoyuki Kinjo1,2, Hitoshi Washizu1,2, and Jean-Louis Barrat4,5

  • 1Toyota Central R&D Labs., Inc., Nagakute, Aichi 480-1192, Japan
  • 2Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, Kyoto 615-8245, Japan
  • 3Institut für Materialphysik im Weltraum, Deutsches Zentrum für Luft- und Raumfahrt (DLR), 51170 Köln, Germany
  • 4Laboratory for Interdisciplinary Physics, UMR 5588, Université Grenoble 1 and CNRS, 38402 Saint Martin d'Hères, France
  • 5Institut Laue–Langevin, 6 rue Jules Horowitz, BP 156, 38042 Grenoble, France

  • *h-yoshida@mosk.tytlabs.co.jp

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Issue

Vol. 90, Iss. 5 — November 2014

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