Chemical physics goes green: Simulations of environmentally important liquid/solid interfaces
Conference
·
OSTI ID:560047
- Pacific Northwest National Lab., Richland, WA (United States)
Understanding the molecular scale processes that control the fate and transport of contaminants through the subsurface and the chemistry of stored wastes are key goals of molecular environmental research. Recent advances in computational architectures and high performance computing have allowed us to use methods and concepts from theoretical chemical physics to study complex heterogeneous systems. In conjunction with state-of-the-art experimental techniques, we are able to gain insight into some of the fundamental processes that effect our environment. This presentation will illustrate how joint theory/experiment approaches are used to understand the underlying molecular-scale processes that govern the chemistry and physics at complex environmental interfaces. Ab initio based potentials are used to model the structure and dynamics of aqueous-metals at mineral oxide interfaces. Predictions of EXAFS (Extended X-ray Absorption Fine Structure) spectra, made from the theoretical models of these systems, help in interpreting by empirical data. Ab initio quantum mechanical methods are also used to investigate the mechanisms involved in laser desorption of sodium nitrate and calcite. NaNO3 and CaCO3 are found in high concentrations in the Hanford waste tanks.
- OSTI ID:
- 560047
- Report Number(s):
- CONF-970443--
- Country of Publication:
- United States
- Language:
- English
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