Computer Simulation of Electrochemical Processes
Abstract
Large scale computer simulations are being performed to study heterogeneous electron transfer processes and related phenomena across the electrode/electrolyte interface. This research introduces microscopic computer simulation methods into the field of electrochemistry, impacting such important technologies as advanced power sources, sensors, displays, corrosion prevention, and electrochemical synthesis. A specific goal is to explicitly characterize the interplay of the solvent reorganization required for the electron transfer event near an electrode surface with chemically reactive (e.g., bond-breaking) processes. Novel "first principles" simulations are being carried out with Car-Parrinello molecular dynamics techniques to treat the electronic structure of the system while computing the nuclear motions of the solvent molecules using no empirical approximations. Newly developed theoretical methods are also being implemented in the simulations which employ quantum path integral approaches. All of these methods are required to fully characterize highly complex condensed matter problems such as heterogeneous electron transfer.
Document Details
- Document Type
- Technical Report
- Publication Date
- Jun 01, 1998
- Accession Number
- ADA345660
Entities
People
- Gregory A. Voth
Organizations
- University of Utah