Eck, B.; Spohr, Eckhard:

Computer simulation of hydrated ions near a mercury electrode

In: Electrochimica acta : the journal of the International Society of Electrochemistry, Jg. 42 (1997) ; Nr. 18, S. 2779-2788
ISSN: 0013-4686
Zeitschriftenaufsatz / Fach: Chemie
Fakultät für Chemie
Abstract:
We present previously unpublished results and summarize recent computer simulation studies of the interfaces between water or aqueous solutions and liquid or solid mercury which serve as realistic molecular-level models of the electrochemical interface. Most simulations were performed employing a simple rigid crystal model of mercury. It is first shown that the water structure is not strongly affected by using a more realistic liquid model, thus justifying the simpler approach. Structural, dynamic and thermodynamic properties near the rigid mercury crystal are calculated for Li+, F- and I- ions dissolved in water. The differences between the ions are rationalized on the basis of solvation and steric interactions.

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