Direct dynamics simulations of the copper-water interface: Successes and problems

We report on direct dynamics studies of the electrode/electrolyte interface, in which the electronic structure of the electrode is calculated at each time step of a molecular dynamics simulation. Results for a model of the copper/water interface, in which copper pseudopotential centers are described with 4s electrons, are presented for two crystal faces. We discuss of our attempts to model the 3d electrons on the electrode using a number of new approaches, and describe the computational challenges for such a system. Finally, we describe recent work applying direct dynamics techniques to the aluminum/water interface.