Molecular-dynamics model for electron transfer at the electrode-electrolyte interface

We describe a molecular-dynamics model for the calculation of the rate of electron transfer in an outer-shell electron transfer reaction at the electrode-electrolyte interface. The model consists of 216 water molecules in a box together with one iron ion that can be in either its ferrous or its ferric valence state. In previous work we have established the validity of the model for the ion in bulk aqueous solution. Here we report the algorithm for the electron transfer rate which we are using and present results using it. The results are in reasonable accord with experiment, but the calculation is not yet parameter free.