Abstract
The purpose of this study is to provide data for the primitive model of the planar electrical double layer, where ions are modeled as charged hard spheres, the solvent as an implicit dielectric background (with dielectric constant ϵ = 78.5), and the electrode as a smooth, uniformly charged, hard wall. We use canonical and grand canonical Monte Carlo simulations to compute the concentration profiles, from which the electric field and electrostatic potential profiles are obtained by solving Poisson’s equation. We report data for an extended range of parameters including 1:1, 2:1, and 3:1 electrolytes at concentrations c = 0.0001 − 1 M near electrodes carrying surface charges up to σ = ±0.5 Cm−2. The anions are monovalent with a fixed diameter d− = 3 Å, while the charge and diameter of cations are varied in the range z+ = 1, 2, 3 and d+ = 1.5, 3, 6, and 9 Å (the temperature is 298.15 K). We provide all the raw data in the supplementary material.
Highlights
Electrical double layers (DLs) formed by ions near a charged surface are everywhere, from everyday technologies to biological cells to lab devices and materials, to name just a few
The purpose of this study is to provide data for the primitive model of the planar electrical double layer, where ions are modeled as charged hard spheres, the solvent as an implicit dielectric background, and the electrode as a smooth, uniformly charged, hard wall
We report data for an extended range of parameters including 1:1, 2:1, and Electrical double layers (DLs) formed by ions near a charged surface are everywhere, from everyday technologies to biological cells to lab devices and materials, to name just a few
Summary
Electrical double layers (DLs) formed by ions near a charged surface are everywhere, from everyday technologies (e.g., near electrodes in batteries) to biological cells (e.g., near cell membranes and around proteins and DNA) to lab devices and materials (e.g., inside porous Nafion and nanofluidic devices), to name just a few. Other potential applications like optimizing sensors that read the binding and unbinding of charged aqueous ligands[6] utilize ions that provide low capacitance.[7] DLs can be used to efficiently convert pressure into voltage in nanofluidic devices[8] when their dimensions become comparable to the Debye length.[9,10,11]
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