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Title: Electrolytes between dielectric charged surfaces: Simulations and theory

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 FĂ­sica, 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
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 19; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
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