期刊
MOLECULAR PHYSICS
卷 117, 期 23-24, 页码 3527-3537出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268976.2019.1642527
关键词
Planar electric double layer; grand canonical Monte Carlo simulation; off-centre charged ions; asymmetric ion valencies
资金
- Faculty of Chemistry, Adam Mickiewicz University in Poznan
Grand canonical Monte Carlo simulation results are reported for the structure and capacitance of a planar electric double layer containing off-centre charged rigid sphere cations and centrally charged rigid sphere anions. The ion species are assigned asymmetric valencies, +2:-1 and +1:-2, respectively, and set in a continuum dielectric medium (solvent) characterised by a single relative permittivity. An off-centre charged ion is obtained by displacing the ionic charge from the centre of the sphere towards its surface, and the physical double layer model is completed by placing the ionic system next to a uniformly charged, non-penetrable, non-polarizable planar electrode. Structural results such as electrode-ion singlet distribution functions, ionic charge density and orientation profiles are complemented by differential capacitance results at electrolyte concentrations of 0.2 mol/dm(3) and 1 mol/dm(3), respectively, and for various displacements of the cationic charge centre. The effect of asymmetry due to off-centre cations and valency asymmetry on the double layer properties is maximum for divalent counterions and when the cation charge is closest to the hard sphere surface. [GRAPHICS] .
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