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

Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

Standard

Grand canonical simulations of ions between charged conducting surfaces using exact 3D Ewald summations. / Stenberg, Samuel; Stenqvist, Björn; Woodward, Cliff; Forsman, Jan.

I: Physical chemistry chemical physics : PCCP, Vol. 22, Nr. 24, 2020, s. 13659-13665.

Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

Harvard

APA

CBE

MLA

Vancouver

Author

RIS

TY - JOUR

T1 - Grand canonical simulations of ions between charged conducting surfaces using exact 3D Ewald summations

AU - Stenberg, Samuel

AU - Stenqvist, Björn

AU - Woodward, Cliff

AU - Forsman, Jan

PY - 2020

Y1 - 2020

N2 - 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.

AB - 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.

U2 - 10.1039/d0cp01640c

DO - 10.1039/d0cp01640c

M3 - Article

VL - 22

SP - 13659

EP - 13665

JO - Physical chemistry chemical physics : PCCP

JF - Physical chemistry chemical physics : PCCP

SN - 1463-9084

IS - 24

ER -