Multiscale modeling of electroosmotic flow: Effects of discrete ion, enhanced viscosity, and surface friction

Ravi Bhadauria, N. R. Aluru

Research output: Contribution to journalArticlepeer-review

Abstract

We propose an isothermal, one-dimensional, electroosmotic flow model for slit-shaped nanochannels. Nanoscale confinement effects are embedded into the transport model by incorporating the spatially varying solvent and ion concentration profiles that correspond to the electrochemical potential of mean force. The local viscosity is dependent on the solvent local density and is modeled using the local average density method. Excess contributions to the local viscosity are included using the Onsager-Fuoss expression that is dependent on the local ionic strength. A Dirichlet-type boundary condition is provided in the form of the slip velocity that is dependent on the macroscopic interfacial friction. This solvent-surface specific interfacial friction is estimated using a dynamical generalized Langevin equation based framework. The electroosmotic flow of Na+ and Cl as single counterions and NaCl salt solvated in Extended Simple Point Charge (SPC/E) water confined between graphene and silicon slit-shaped nanochannels are considered as examples. The proposed model yields a good quantitative agreement with the solvent velocity profiles obtained from the non-equilibrium molecular dynamics simulations.

Original languageEnglish (US)
Article number184106
JournalJournal of Chemical Physics
Volume146
Issue number18
DOIs
StatePublished - May 14 2017

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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