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

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

doi:10.1039/b503899e

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 journal › Article › peer-review

34 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 language	English
Pages (from-to)	3027-3029
Number of pages	3
Journal	Chemical Communications
Volume	2005
Issue number	24
Early online date	13 May 2005
DOIs	https://doi.org/10.1039/b503899e
Publication status	Published - 2005
Externally published	Yes

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title = "Atomistic simulation of charged iron oxyhydroxide surfaces in contact with aqueous solution",

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.",

keywords = "ferric hydroxide, solvent, aqueous solution, electric conductivity, molecular dynamics, simulation, surface property",

author = "Sebastien Kerisit and Cooke, {David J.} and Arnaud Marmier and Parker, {Stephen C.}",

year = "2005",

doi = "10.1039/b503899e",

language = "English",

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AU - Kerisit, Sebastien

AU - Cooke, David J.

AU - Marmier, Arnaud

AU - Parker, Stephen C.

PY - 2005

Y1 - 2005

N2 - 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.

AB - 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.

KW - ferric hydroxide

KW - solvent

KW - aqueous solution

KW - electric conductivity

KW - molecular dynamics

KW - simulation

KW - surface property

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U2 - 10.1039/b503899e

DO - 10.1039/b503899e

M3 - Article

AN - SCOPUS:21844462413

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VL - 2005

SP - 3027

EP - 3029

JO - Chemical Communications

JF - Chemical Communications

IS - 24

ER -

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

Abstract

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