A Singlet Reference Interation Site Model Theory for Solid/Liquid Interfaces Part II:  Electrical Double Layers

The previously established singlet reference interaction site model (SRISM) theory for the calculation of the fluid structure in the vicinity of a plane impenetrable interface is renormalized for the application to electrical double layers. In combination with the HNC and KH closures, the equations...

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Bibliographic Details
Published in:The journal of physical chemistry. B 2008-03, Vol.112 (11), p.3365-3374
Main Authors: Woelki, Stefan, Kohler, Hans-Helmut, Krienke, Hartmut
Format: Article
Language:English
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Summary:The previously established singlet reference interaction site model (SRISM) theory for the calculation of the fluid structure in the vicinity of a plane impenetrable interface is renormalized for the application to electrical double layers. In combination with the HNC and KH closures, the equations are solved numerically for a 1 M electrolyte solution adjacent to a charged wall with varying surface charge densities. The wall−solvent and wall−ion density distributions as well as the profiles of the electrical field and the electrical potential are compared to computer simulation results. Reasonable agreement is obtained.
ISSN:1520-6106
1520-5207
DOI:10.1021/jp077485z