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), Heft 18, S. 2779 - 2788
1997Artikel/Aufsatz in Zeitschrift
ChemieFakultät für Chemie
Computer simulation of hydrated ions near a mercury electrode
Eck, B.; Spohr, EckhardLSF


We present previously unpublished results and summarize recent computer simulation studies of the interfaces between water or aqueous solutions and liquid or solid mercury which serve as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.