Atomistic simulation of charged iron oxyhydroxide surfaces in contact with aqueous solution

Sebastien Kerisit, David J. Cooke, Arnaud Marmier, Stephen C. Parker

Research output: Contribution to journalArticle

30 Citations (Scopus)

Abstract

Molecular dynamics simulations of aqueous solution/goethite interfaces show that the classical models of the electrical double layer do not accurately describe the distribution of ions near the surface (such a distribution is present even when the surface is neutral) and that the explicit treatment of solvent molecules is essential to capture the effects of the surface on the liquid phase.

Original languageEnglish
Pages (from-to)3027-3029
Number of pages3
JournalChemical Communications
Volume2005
Issue number24
Early online date13 May 2005
DOIs
Publication statusPublished - 2005
Externally publishedYes

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