Electrolytes between dielectric charged surfaces: Simulations and theory

Journal Article · Thu May 21 00:00:00 EDT 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4921221· OSTI ID:22415786

Santos, Alexandre P. dos,; Levin, Yan ^[1]

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1. Instituto de Física, Universidade Federal do Rio Grande do Sul, Caixa Postal 15051, CEP 91501-970, Porto Alegre, RS (Brazil)

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.

• OSTI ID: 22415786
• Journal Information: Journal of Chemical Physics, Vol. 142, Issue 19; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
ASYMMETRY
COMPUTERIZED SIMULATION
COUPLING
DENSITY
DIELECTRIC MATERIALS
ELECTROLYTES
IMAGES
MEAN-FIELD THEORY
PLATES
SLABS
SOLUTIONS
SURFACES