Theoretical Studies of Excess Electrons Interacting with Water Clusters and of Water on Graphitic Surfaces

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Kenneth Jordan of the University of Pittsburgh is supported by an award from the Chemical Theory, Models and Computational Methods program for research to develop theoretical methods for understanding hydrated electrons and ions in water. The work is producing an enhanced understanding of the behavior of excess electrons in hydrogen-bonding solvents and of the role of weak interactions on the properties of water at interfaces. Many important chemical and biological processes, including electrochemical processes and electron transfer in photosynthesis, are driven by excess electrons in the presence of water. Despite the large number of experimental and theoretical studies of the hydrated electron and of the excess electron attached to water clusters, a comprehensive understanding of the structures and dynamics of these species is lacking. The theoretical studies being carried out by the Jordan group employ state-of-the-art electron-water and water-water potentials to simulate negatively-charged water clusters of a larger size than has been possible in the past. The work also includes two projects that advance knowledge in the area of weak interactions. The first of these involves the development of new methods of correcting density functional theory for long-range interactions, while the second involves the development of accurate potentials describing the interaction between a water monomer and the graphite surface. The ultimate goal of this project is to perform simulations of water on graphite surfaces and confined in carbon nanotubes using the newly developed, accurate force fields. The work is having a broader impact on many fields of science and its impact is further broadened through the PI's extensive educational and outreach activities with the Telluride Science Research Center.