An efficient method to establish electrostatic screening lengths of restricted primitive model electrolytes.


Journal

Physical chemistry chemical physics : PCCP
ISSN: 1463-9084
Titre abrégé: Phys Chem Chem Phys
Pays: England
ID NLM: 100888160

Informations de publication

Date de publication:
11 Jul 2024
Historique:
medline: 11 7 2024
pubmed: 11 7 2024
entrez: 11 7 2024
Statut: aheadofprint

Résumé

We present a novel, and computationally cheap, way to estimate electrostatic screening lengths from simulations of restricted primitive model (RPM) electrolytes. We demonstrate that the method is accurate by comparisons with simulated long-ranged parts of the charge density, at various Bjerrum lengths, salt concentrations and ion diameters. We find substantial underscreening in low dielectric solvent, but with an "aqueous" solvent, there is instead overscreening, the degree of which increases with ion size. Our method also offers a possible path to (future) more accurate classical density functional treatments of ionic fluids.

Identifiants

pubmed: 38990567
doi: 10.1039/d4cp00546e
doi:

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

IM

Auteurs

Jan Forsman (J)

Computational Chemistry, Lund University, P.O. Box 124, S-221 00 Lund, Sweden. jan.forsman@compchem.lu.se.

David Ribar (D)

Computational Chemistry, Lund University, P.O. Box 124, S-221 00 Lund, Sweden. jan.forsman@compchem.lu.se.

Clifford E Woodward (CE)

School of Physical, Environmental and Mathematical Sciences University College, University of New South Wales, ADFA Canberra ACT 2600, Australia.

Classifications MeSH