The browser you are using is not supported by this website. All versions of Internet Explorer are no longer supported, either by us or Microsoft (read more here: https://www.microsoft.com/en-us/microsoft-365/windows/end-of-ie-support).

Please use a modern browser to fully experience our website, such as the newest versions of Edge, Chrome, Firefox or Safari etc.

Photo Jan Forsman

Jan Forsman

Professor

Photo Jan Forsman

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

Author

  • Samuel Stenberg
  • Björn Stenqvist
  • Cliff Woodward
  • Jan Forsman

Summary, in English

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.

Department/s

  • Computational Chemistry
  • Physical Chemistry

Publishing year

2020

Language

English

Pages

13659-13665

Publication/Series

Physical chemistry chemical physics : PCCP

Volume

22

Issue

24

Document type

Journal article

Publisher

Royal Society of Chemistry

Topic

  • Physical Chemistry (including Surface- and Colloid Chemistry)

Status

Published

ISBN/ISSN/Other

  • ISSN: 1463-9084