Quantum Mechanical Calculations of Potential Surfaces and Applications to Global Change, Surface Mineral Physics and the Kinetic Theory of Water-Rock Interactions

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9628238 Lasaga This project is a continuation of theoretical and experimental work on the atomic description of geochemical processes and the development of kinetic theory in geochemistry. particular emphasis is placed on advancing the molecular theory of water-rock kinetics including effects of solution composition, temperature, pH, and inorganic molecules. This project will also study the bonding and energetics related to hydration and complex formation of silicon, aluminum and metals in solution. A new Monte Carlo program is being developed that incorporates the details of the mineral structure directly in models of the dissolution and growth of minerals. These Monte Carlo simulations will provide a linkage between the atomic level results of ab initio and the observables of the experiments.