Issue 24, 2020

Grand canonical simulations of ions between charged conducting surfaces using exact 3D Ewald summations

Abstract

We present a useful methodology to simulate ionic fluids confined by two charged and perfectly conducting surfaces. Electrostatic interactions are treated using a modified 3D Ewald sum, which accounts for all image charges across the conductors, as well as the 2D periodicity, parallel to the surfaces. The energy expression is exact, and the method is trivial to implement in existing Ewald codes. We furthermore invoke a grand canonical scheme that utilizes a bias potential, that regulates the surface charge density. The applied bias potential also enables us to calculate individual chemical potentials of the ions. Finally, we argue that our approach leads to a pedagogically appealing description of the Donnan potential, and what it measures in these systems.

Graphical abstract: Grand canonical simulations of ions between charged conducting surfaces using exact 3D Ewald summations

Supplementary files

Article information

Article type
Paper
Submitted
26 Mar 2020
Accepted
01 Jun 2020
First published
02 Jun 2020
This article is Open Access
Creative Commons BY license

Phys. Chem. Chem. Phys., 2020,22, 13659-13665

Grand canonical simulations of ions between charged conducting surfaces using exact 3D Ewald summations

S. Stenberg, B. Stenqvist, C. Woodward and J. Forsman, Phys. Chem. Chem. Phys., 2020, 22, 13659 DOI: 10.1039/D0CP01640C

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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