Computer simulation of hydrated ions near a mercury electrode
In: Electrochimica Acta, Vol. 42 (1997), No. 18, pp. 2779 - 2788
Title:
Computer simulation of hydrated ions near a mercury electrode
Author:
Eck, B.;Spohr, EckhardUDE
- GND
- 143257005
- LSF ID
- 49123
- ORCID
- 0000-0001-8148-7575
- Other
- connected with university
Year of publication:
1997
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We present previously unpublished results and summarize recent computer simulation studies of the interfaces between water or aqueous solutions and liquid or solid mercury which serve as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.