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

Research output: Contribution to journalArticle

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.

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Authors
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External organisations
  • University of New South Wales
Research areas and keywords

Subject classification (UKÄ) – MANDATORY

  • Physical Chemistry
Original languageEnglish
Pages (from-to)13659-13665
Number of pages7
JournalPhysical chemistry chemical physics : PCCP
Volume22
Issue number24
Publication statusPublished - 2020
Publication categoryResearch
Peer-reviewedYes