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

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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.

Detaljer

Författare
Enheter & grupper
Externa organisationer
  • University of New South Wales
Forskningsområden

Ämnesklassifikation (UKÄ) – OBLIGATORISK

  • Fysikalisk kemi
Originalspråkengelska
Sidor (från-till)13659-13665
Antal sidor7
TidskriftPhysical chemistry chemical physics : PCCP
Volym22
Utgåva nummer24
StatusPublished - 2020
PublikationskategoriForskning
Peer review utfördJa