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The European Physical Journal Special Topics

, Volume 225, Issue 8–9, pp 1693–1705 | Cite as

Static polarizability effects on counterion distributions near charged dielectric surfaces: A coarse-grained Molecular Dynamics study employing the Drude model

  • José Rafael BordinEmail author
  • Rudolf PodgornikEmail author
  • Christian HolmEmail author
Regular Article Specific Models to Tackle Fundamental Questions
Part of the following topical collections:
  1. Modern Simulation Approaches in Soft Matter Science: From Fundamental Understanding to Industrial Applications

Abstract

Coarse-grained implicit solvent Molecular Dynamics (MD) simulations have been used to investigate the structure of the vicinal layer of polarizable counterions close to a charged interface. The classical Drude oscillator model was implemented to describe the static excess polarizability of the ions. The electrostatic layer correction with image charges (ELCIC) method was used to include the effects of the dielectric discontinuity between the aqueous solution and the bounding interfaces for the calculation of the electrostatic interactions. Cases with one or two charged bounding interfaces were investigated. The counterion density profile in the vicinity of the interfaces with different surface charge values was found to depend on the ionic polarizability. Ionic polarization effects are found to be relevant for ions with high excess polarizability near surfaces with high surface charge.

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Copyright information

© EDP Sciences and Springer 2016

Authors and Affiliations

  1. 1.Campus Caçapava do Sul, Universidade Federal do PampaCaçapava do SulBrazil
  2. 2.Department of PhysicsFaculty for Mathematics and Physics, University of Ljubljana, Jadranska 19, 1000 Ljubljana and Department of Theoretical Physics, J. Stefan Institute, 1000LjubljanaSlovenia
  3. 3.Institut für Computerphysik, Universität StuttgartStuttgartGermany

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