Electrostatic interactions in charged nanoslits within an explicit solvent theory

Date
2015
Authors
Buyukdagli, S.
Advisor
Instructor
Source Title
Journal of Physics Condensed Matter
Print ISSN
0953-8984
Electronic ISSN
1361-648X
Publisher
Institute of Physics Publishing
Volume
27
Issue
45
Pages
Language
English
Type
Article
Journal Title
Journal ISSN
Volume Title
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.

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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
Citation
Published Version (Please cite this version)