Grand canonical simulations of ions between charged conducting surfaces using exact 3D Ewald summations
(2020) In Physical chemistry chemical physics : PCCP 22(24). p.13659-13665- 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... (More)
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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- author
- Stenberg, Samuel LU ; Stenqvist, Björn LU ; Woodward, Cliff and Forsman, Jan LU
- organization
- publishing date
- 2020
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Physical chemistry chemical physics : PCCP
- volume
- 22
- issue
- 24
- pages
- 7 pages
- publisher
- Royal Society of Chemistry
- external identifiers
-
- scopus:85087094092
- pmid:32520057
- ISSN
- 1463-9084
- DOI
- 10.1039/d0cp01640c
- language
- English
- LU publication?
- yes
- id
- ea8d5abb-b84e-4afd-b459-6334d5bf4261
- date added to LUP
- 2020-07-07 12:09:33
- date last changed
- 2024-04-03 09:59:41
@article{ea8d5abb-b84e-4afd-b459-6334d5bf4261,
abstract = {{<p>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.</p>}},
author = {{Stenberg, Samuel and Stenqvist, Björn and Woodward, Cliff and Forsman, Jan}},
issn = {{1463-9084}},
language = {{eng}},
number = {{24}},
pages = {{13659--13665}},
publisher = {{Royal Society of Chemistry}},
series = {{Physical chemistry chemical physics : PCCP}},
title = {{Grand canonical simulations of ions between charged conducting surfaces using exact 3D Ewald summations}},
url = {{http://dx.doi.org/10.1039/d0cp01640c}},
doi = {{10.1039/d0cp01640c}},
volume = {{22}},
year = {{2020}},
}