Computer simulations of water and aqueous electrolyte solutions at interfaces
Prof. Dr. Spohr, Eckhard, Heinzinger, Karl
Dateibereich 21497
1,19 MB in einer Datei, zuletzt geändert am 13.02.2009
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The results of computer simulations of water and aqueous electrolyte
solutions in contact with smooth and corrugated walls are reviewed.
Oxygen atom density profiles have been calculated by various authors
from simulations using different water models in contact with hard
walls, Lennard-Jones walls of various powers, and polarizable walls
where the polarizability is described by image charges. These results
for smooth walls are compared with the density profiles obtained for the
vicinity of a corrugated platinum crystal. There is general agreement
that the dipole vectors of the water molecules near the walls are
preferentially oriented parallel to the interface. Dipole distribution
functions are discussed with respect to the electrostatic surface
potential drop. The inhomogeneities and anisotropics of water-water pair
correlation functions near smooth and corrugated walls are presented in
detail. The hydration shells of ions at interfaces differ from those in
the bulk solutions as demonstrated by a simulation of a 2.2 molal LiI
solution between Lennard-Jones walls. Finally, the self-diffusion
coefficients, the hindered translational motions of the water molecules
parallel and perpendicular to smooth and corrugated walls, and the
librational motions are discussed, calculated from the simulations with
the help of the corresponding velocity autocorrelation functions.
Lesezeichen:
Dokumententyp:
Wissenschaftliche Texte » Artikel, Aufsatz
Fakultät / Institut:
Fakultät für Chemie
Dewey Dezimal-Klassifikation:
500 Naturwissenschaften und Mathematik » 540 Chemie
Stichwörter:
Computer simulation, aqueous electrolyte solution
Sprache:
Englisch
Kollektion / Status:
E-Publikationen / Dokument veröffentlicht
Dateien geändert am:
13.02.2009
Medientyp:
Text
Quelle:
In: Electrochimica Acta, Vol. 33 (1988), No. 9, S. 2111-1222
