Molecular Dynamics simulations of water and ion dynamics in the electrochemical double layer

In: Solid State Ionics: diffusion & reactions, Jg. 150 (2002) ; 1/2, S. 1-12
ISSN: 0167-2738
Zeitschriftenaufsatz / Fach: Chemie
Fakultät für Chemie
The application of molecular dynamics (MD) simulations of the interface between an aqueous electrolyte solution and a solid surface to the investigation of structure, dynamics and chemical reaction dynamics is discussed. Specifically, the particle exchange, diffusion and reorientational dynamics in the electrochemical double layer is analyzed in some detail. Some recent developments concerning the simulation of the dynamics of electron transfer, ion transfer, and bond breaking reactions are reviewed.