Monte Carlo investigation of structure of an electric double layer formed by a valency asymmetric mixture of charged dimers and charged hard spheres
Authors:
- Monika Kaja,
- Whasington Silvestre-Alcantara,
- Stanisław Lamperski,
- Douglas Henderson,
- Lutful Bari Bhuiyan
Abstract
Canonical and grand canonical Monte Carlo simulation results are reported for the structure of a planar electric double layer containing anisotropic-shaped ions having asymmetric valencies. The model double layer consists of an electrolyte formed by a mixture of charged dimers and charged hard spheres in a dielectric continuum next to a uniformly charged, non-polarisable, planar hard electrode. A dimer is made of two tangentially touching equi-sized hard spheres one of which is positively charged and the other neutral, while the monomer rigid ion of the same size is negatively charged. Results for the electrode-ion, electrode-neutral sphere singlet distributions, and the mean electrostatic potential are obtained for 2:1/1:2 valency asymmetry in the electrolyte solution regime at room temperature, and at a given electrolyte concentration for a series of electrode surface charge densities. Valency asymmetry coupled with anisotropic ion shape leads to a richer double-layer structure than seen previously with dimers in 1:1 symmetric valency situations. Comparisons are also made with the corresponding results for a 2:1/1:2 restricted primitive model electrolyte. The overall asymmetry also leads to a finite, non-zero potential of zero charge indicating a charge separation at the interface.
- Record ID
- UAM7a9d13a915694d5ba97db8a9caf6fd6e
- Author
- Journal series
- Molecular Physics, ISSN 0026-8976
- Issue year
- 2015
- Vol
- 113
- Pages
- 1043-1052
- ASJC Classification
- ; ; ;
- DOI
- DOI:10.1080/00268976.2014.968651 Opening in a new tab
- Language
- (en) English
- Score (nominal)
- 20
- Score source
- journalList
- Score
- Publication indicators
- = 8; = 9; : 2015 = 0.761; : 2015 (2 years) = 1.837 - 2015 (5 years) =1.607
- Uniform Resource Identifier
- https://researchportal.amu.edu.pl/info/article/UAM7a9d13a915694d5ba97db8a9caf6fd6e/
- URN
urn:amu-prod:UAM7a9d13a915694d5ba97db8a9caf6fd6e
* presented citation count is obtained through Internet information analysis and it is close to the number calculated by the Publish or PerishOpening in a new tab system.