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Title: Electrolytes between dielectric charged surfaces: Simulations and theory

Abstract

We present a simulation method to study electrolyte solutions in a dielectric slab geometry using a modified 3D Ewald summation. The method is fast and easy to implement, allowing us to rapidly resum an infinite series of image charges. In the weak coupling limit, we also develop a mean-field theory which allows us to predict the ionic distribution between the dielectric charged plates. The agreement between both approaches, theoretical and simulational, is very good, validating both methods. Examples of ionic density profiles in the strong electrostatic coupling limit are also presented. Finally, we explore the confinement of charge asymmetric electrolytes between neutral surfaces.

Authors:
;  [1]
  1. Instituto de Física, Universidade Federal do Rio Grande do Sul, Caixa Postal 15051, CEP 91501-970, Porto Alegre, RS (Brazil)
Publication Date:
OSTI Identifier:
22415786
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 142; Journal Issue: 19; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ASYMMETRY; COMPUTERIZED SIMULATION; COUPLING; DENSITY; DIELECTRIC MATERIALS; ELECTROLYTES; IMAGES; MEAN-FIELD THEORY; PLATES; SLABS; SOLUTIONS; SURFACES

Citation Formats

Santos, Alexandre P. dos,, and Levin, Yan. Electrolytes between dielectric charged surfaces: Simulations and theory. United States: N. p., 2015. Web. doi:10.1063/1.4921221.
Santos, Alexandre P. dos,, & Levin, Yan. Electrolytes between dielectric charged surfaces: Simulations and theory. United States. https://doi.org/10.1063/1.4921221
Santos, Alexandre P. dos,, and Levin, Yan. 2015. "Electrolytes between dielectric charged surfaces: Simulations and theory". United States. https://doi.org/10.1063/1.4921221.
@article{osti_22415786,
title = {Electrolytes between dielectric charged surfaces: Simulations and theory},
author = {Santos, Alexandre P. dos, and Levin, Yan},
abstractNote = {We present a simulation method to study electrolyte solutions in a dielectric slab geometry using a modified 3D Ewald summation. The method is fast and easy to implement, allowing us to rapidly resum an infinite series of image charges. In the weak coupling limit, we also develop a mean-field theory which allows us to predict the ionic distribution between the dielectric charged plates. The agreement between both approaches, theoretical and simulational, is very good, validating both methods. Examples of ionic density profiles in the strong electrostatic coupling limit are also presented. Finally, we explore the confinement of charge asymmetric electrolytes between neutral surfaces.},
doi = {10.1063/1.4921221},
url = {https://www.osti.gov/biblio/22415786}, journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 19,
volume = 142,
place = {United States},
year = {Thu May 21 00:00:00 EDT 2015},
month = {Thu May 21 00:00:00 EDT 2015}
}