Abstract
Size and charge correlations in spherical electric double layers are investigated through Monte Carlo simulations and density functional theory, through a solvent primitive model representation. A fully asymmetric mixed electrolyte is used for the small ions, whereas the solvent, apart from being a continuum dielectric, is also treated as an individual component. A partially perturbative density functional theory is adopted here, and for comparison, a standard canonical ensemble Monte Carlo simulation is used. The hard-sphere free energy is treated within a weighted density approach and the residual ionic contribution is estimated through perturbation around the uniform density. The results from both methods corroborate each other quantitatively over a wide range of physical parameters. The importance of structural correlations is envisaged through the size and charge asymmetry of the supporting electrolytes that includes the solvent as a component.
Highlights
Modern day scienti c and technological developments can be appreciated[1] through the improved quality of life for mankind, and through the miniaturization and productivity of devices, where the focus is mainly on energy, the environment and health and safety.[2]
The structure of colloidal solutions and the surrounding small ions has been improved from time to time from the classical Poisson–Boltzmann (PB) description of point ions,[21] to the modi ed Gouy–Chapman theory (MGC) for restricted primitive model (RPM) and unequal radius MGC for primitive model (PM), to include correlations arising due to different contact distances at the Stern layers.[31]
The main strategy behind the current work is to look at the size and charge correlations that are effected in the components that constitute the electrolyte solution on the structure of the spherical double layer (SDL), around a colloidal macroion within the solvent primitive model (SPM)
Summary
Modern day scienti c and technological developments can be appreciated[1] through the improved quality of life for mankind, and through the miniaturization and productivity of devices, where the focus is mainly on energy, the environment and health and safety.[2]. The structure of colloidal solutions and the surrounding small ions has been improved from time to time from the classical Poisson–Boltzmann (PB) description of point ions,[21] to the modi ed Gouy–Chapman theory (MGC) for RPM and unequal radius MGC for PM, to include correlations arising due to different contact distances at the Stern layers.[31] A number of studies over the years have been able to con rm that along with charges on the ions and the interface constituting the EDL, size correlations of ions as well as the solvent components contribute quite substantially in deciding its static structure These include liquid state analytical theories, viz.
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