We have pursued a number of research activities between April 2010 and April 2011:  A detailed study on n-type doping in Cu2O by Br;  An analysis of natural resource limitations to terawatt-scale solar cells;  Attempt to achieve a 1.4-eV direct band gap in Ni sulfides (NiSx);  First-principles studies of doping in Cu2O and electronic structures of NiSx.

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Due to significant delays in constructing and operating the Waste Treatment Plant, which is needed to support retrieval of waste from Hanford’s single shell tanks (SSTs), SSTs may now be required to store tank waste for two to three more decades into the future. Many SSTs were built almost 70 years ago, and all SSTs are well beyond their design lives. Recent examination of monitoring data suggests several of the tanks, which underwent interim stabilization a decade or more ago, may be leaking small amounts (perhaps 150–300 gallons per year) to the subsurface environment. A potential leak from tank T-111 is estimated to have released approximately 2,000 gallons into the subsurface. Observations of past leak events, recently published simulation results, and new simulations all suggest that recent leaks are unlikely to affect underlying groundwater above regulatory limits. However, these recent observations remind us that much larger source terms are still contained in the tanks and are also present in the vadose zone from historical intentional and unintentional releases. Recently there have been significant improvements in methods for detecting and characterizing soil moisture and contaminant releases, understanding and controlling mass-flux, and remediating deep vadose zone and groundwater plumes. To ensure extended …

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The long-term goal of our experiments was to understand mechanisms that regulate energy coupling by ion currents in plants. Activities of living organisms require chemical, mechanical, osmotic or electrical work, the energy for which is supplied by metabolism. Adenosine triphosphate (ATP) has long been recognized as the universal energy currency, with metabolism supporting the synthesis of ATP and the hydrolysis of ATP being used for the subsequent work. However, ATP is not the only energy currency in living organisms. A second and very different energy currency links metabolism to work by the movement of ions passing from one side of a membrane to the other. These ion currents play a major role in energy capture and they support a range of physiological processes from the active transport of nutrients to the spatial control of growth and development. In Arabidopsis thaliana (Arabidopsis), the activity of a plasma membrane Na+/H+ exchanger, SALT OVERLY SENSITIVE1 (SOS1), is essential for regulation of sodium ion homeostasis during plant growth in saline conditions. Mutations in SOS1 result in severely reduced seedling growth in the presence of salt compared to the growth of wild type. SOS1 is a secondary active transporter coupling movement of sodium ions out …

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The purpose of the Free Flow Power (FFP) Water-to-Wire Project (Project) was to evaluate and optimize the performance, environmental compatibility, and cost factors of FFP hydrokinetic turbines through design analyses and deployments in test flumes and riverine locations.

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This project has been in effect from July 25th, 2008 to July 24th, 2013. It supported 19 graduate students and 6 post-doctoral students and resulted in 23 publications, 7 articles in preparation, 44 presentations, and many other outreach efforts. Two representative recent publications are appended to this report. The project brought in more than $750,000 in cost share from North Carolina State University. The project funds also supported the purchase and installation of approximately $667,000 in equipment supporting solar energy research.

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Density Functional Theory is used to investigate a weakly coordinating room-temperature ionic liquid, 1-ethyl-3-methyl imidazolium tetracyanoborate ([Emim]{sup +}[TCB]{sup -}). Four locally stable conformers of the ion pair were located. Atoms-in-molecules (AIM) and electron density analysis indicated the existence of several hydrogen bonds. Further investigation through the Natural Bond Orbital (NBO) and Natural Energy Decomposition Analysis (NEDA) calculations provided insight into the origin of interactions in the [Emim]{sup +}[TCB]{sup -} ion pair. Strength of molecular interactions in the ionic liquid was correlated with frequency shifts of the characteristic vibrations of the ion pair. Harmonic vibrations of the ion pair were also compared with the experimental Raman and Infrared spectra. Vibrational frequencies were assigned by visualizing displacements of atoms around their equilibrium positions and through Potential Energy Distribution (PED) analysis.

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The Common Component Architecture (CCA) effort is the embodiment of a long-range program of research and development into the formulation, roles, and use of component technologies in high-performance scientific computing. CCA components can interoperate with other components in a variety of frameworks, including SCIRun2 from the University of Utah. The SCIRun2 framework is also developing the ability to connect components from a variety of different models through a mechanism called meta-components. The meta component model operates by providing a plugin architecture for component models. Abstract components are manipulated and managed by the SCIRun2 framework, while concrete component models perform the actual work and communicate with each other directly. We will leverage the SCIRun2 framework and the Kepler system to orchestrate components in the Fusion Simulation Project (FSP) and to provide a CCA-based interface with Kepler. The groundwork for this functionality is being performed with the Scientific Data Management center. The SDM center is developing CCA-compliant interfaces for expressing and executing workflows and create workflow components based on SCIRun and Ptolemy (Kepler) execution engines, including development of uniform interfaces for selecting, starting, and monitoring scientific workflows. Accomplishments include Introduction to CCA and Simulation Software Systems, Introduction into SCIRun2 and Bridging within …

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