https://doi.org/10.1140/epjst/e2016-60150-1
Regular Article
Static polarizability effects on counterion distributions near charged dielectric surfaces: A coarse-grained Molecular Dynamics study employing the Drude model
1 Campus Caçapava do Sul, Universidade Federal do Pampa, Rua Pedro Anunciação 111, CEP 96570-000, Caçapava do Sul, Brazil
2 Department of Physics, Faculty for Mathematics and Physics, University of Ljubljana, Jadranska 19, 1000 Ljubljana and Department of Theoretical Physics, J. Stefan Institute, 1000 Ljubljana, Slovenia
3 Institut für Computerphysik, Universität Stuttgart, Allmandring 3, 70569 Stuttgart, Germany
a e-mail: josebordin@unipampa.edu.br
b e-mail: rudolf.podgornik@ijs.si
c e-mail: holm@icp.uni-stuttgart.de
Received: 30 April 2016
Revised: 4 July 2016
Published online: 10 October 2016
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.
© EDP Sciences, Springer-Verlag, 2016
