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      Electrostatic interactions in charged nanoslits within an explicit solvent theory

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      Author
      Buyukdagli, S.
      Date
      2015
      Source Title
      Journal of Physics Condensed Matter
      Print ISSN
      0953-8984
      Electronic ISSN
      1361-648X
      Publisher
      Institute of Physics Publishing
      Volume
      27
      Issue
      45
      Language
      English
      Type
      Article
      Item Usage Stats
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      Abstract
      Within a dipolar Poisson-Boltzmann theory including electrostatic correlations, we consider the effect of explicit solvent structure on solvent and ion partition confined to charged nanopores. We develop a relaxation scheme for the solution of this highly non-linear integro-differential equation for the electrostatic potential. The scheme is an extension of the approach previously introduced for simple planes (Buyukdagli and Blossey 2014 J. Chem. Phys. 140 234903) to nanoslit geometry. We show that the reduced dielectric response of solvent molecules at the membrane walls gives rise to an electric field significantly stronger than the field of the classical Poisson-Boltzmann equation. This peculiarity associated with non-local electrostatic interactions results in turn in an interfacial counterion adsorption layer absent in continuum theories. The observation of this enhanced counterion affinity in the very close vicinity of the interface may have important impacts on nanofluidic transport through charged nanopores. Our results indicate the quantitative inaccuracy of solvent implicit nanofiltration theories in predicting the ionic selectivity of membrane nanopores.
      Keywords
      Charge correlations
      Electrolytes
      Solvent structure
      Boltzmann equation
      Continuum mechanics
      Differential equations
      Electric fields
      Electrolytes
      Electrostatics
      Integrodifferential equations
      Ions
      Nanopores
      Nanostructures
      Poisson equation
      Charge correlation
      Dielectric response
      Electrostatic correlation
      Electrostatic potentials
      Non-linear integro-differential equations
      Poisson-Boltzmann equations
      Poisson-Boltzmann theory
      Solvent structures
      Solvents
      Permalink
      http://hdl.handle.net/11693/20759
      Published Version (Please cite this version)
      http://dx.doi.org/10.1088/0953-8984/27/45/455101
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      • Department of Physics 2299
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