This report summarizes work performed by the University of South Florida Department of Electrical Engineering under this subcontract. The Cadmium telluride(CdTe) portion of this project deals with the development of high-efficiency thin-filmed CdTe solar cells using fabrication techniques that are suitable for manufacturing environments.

The baseline ceramic contains Ti, U, Ca, Hf, Gd, and Ce, and is made up of only four phases, pyrochlore, zirconolite, rutile, and brannerite. The impurities present in the three other ceramics represent impurities expected in the feed, and result in different phase distributions. The results from 3 day, 90 C MCC-1 tests with impurity ceramics were significantly different than the results from tests with the baseline ceramic. Overall, the addition of impurities to these titanate ceramics alters the phase distributions, which in turn, affects the corrosion behavior.

Stainless steel-zirconium (SS-Zr) alloys are being considered as waste forms for the disposal of metallic waste generated during the electrometallurgical treatment of spent nuclear fuel. The baseline waste form for spent fuels from the EBR-II reactor is a stainless steel-15 wt.% zirconium (SS-15Zr) alloy. This article briefly reviews the microstructure of various SS-Zr waste form alloys and presents results of immersion corrosion and electrochemical corrosion tests performed on these alloys. The electrochemical tests show that the corrosion behavior of SS-Zr alloys is comparable to those of other alloys being considered for the Yucca Mountain geologic repository. The immersion tests demonstrate that the SS-Zr alloys are resistant to selective leaching of fission product elements and, hence, suitable as candidates for high-level nuclear waste forms.

The Weather Research and Forecast (WRF) model is a new model development effort undertaken jointly by the National Center for Atmospheric Research (NCAR), the National Oceanic and Atmospheric Administration (NOAA), and a number of collaborating institutions and university scientists. The model is intended for use by operational NWP and university research communities, providing a common framework for idealized dynamical studies, fill physics numerical weather prediction, air-quality simulation, and regional climate. It will eventually supersede large, well-established but aging regional models now maintained by the participating institutions. The WRF effort includes re-engineering the underlying software architecture to produce a modular, flexible code designed from the outset to provide portable performance across diverse computing architectures. This paper outlines key elements of the WRF software design.

We describe the development of a differentiated version of PETSC, an object-oriented toolkit for the parallel solution of scientific problems modeled by partial differential equations. Traditionally, automatic differentiation tools are applied to scientific applications to produce derivative-augmented code, which can then be used for sensitivity analysis, optimization, or parameter estimation. Scientific toolkits play an increasingly important role in developing large-scale scientific applications. By differentiating PETSC, we provide accurate derivative computations in applications implemented using the toolkit. In addition to using automatic differentiation to generate a derivative enhanced version of PETSC, we exploit the component-based organization of the toolkit, applying high-level mathematical insight to increase the accuracy and efficiency of derivative computations.

AXAIRQ is a dose mode code used for prospective accident assessment at the Savannah River Site and is primarily used to show regulatory compliance. For completeness of pathway analysis, an ingestion model, AXINGST, has been developed for use with, and incorporation in, AXAIRQ. Currently available ingestion models were referenced as a basis for AXINGST. AXINGST calculates a conservative ingestion dose following an atmospheric release of radionuclides and includes site specific variables where applicable.

The visualization study of 1,1,1-trichloroethane (TCA) infiltration described by Stephens et al. (1998) was an elegant design, clearly demonstrating DNAPL behavior encountering a fractured perched layer. I question, however, their interpretation, stated in both abstract and conclusions, that rapid DNAPL penetration of the fracture was "in contrast to existing mathematical solutions of hydrostatic initial conditions and full saturation below the fracture." I also have a comment regarding the experimental conditions.

Because of the chaotic nature of the corrosion process and the complexity of the electrochemical noise signals that are generated, there is no generally accepted method of measuring and interpreting these signals that allows the consistent detection and identification of sustained localized pitting (SLP) as compared to general corrosion. We have reexamined electrochemical noise analysis (ENA) of localized corrosion using different hardware, signal collection, and signal processing designs than those used in conventional ENA techniques. The new data acquisition system was designed to identify and monitor the progress of SLP by analyzing the power spectral density (PSD) of the trend of the corrosion current noise level (CNL) and potential noise level (PNL). Each CNL and PNL data point was calculated from the root-mean- square value of the ac components of current and potential fluctuation signals, which were measured simultaneously during a short time period. The PSD analysis results consistently demonstrated that the trends of PNL and CNL contain information that can be used to differentiate between SLP and general corrosion mechanisms. The degree of linear slope in the low-frequency portion of the PSD analysis was correlated with the SLP process. Laboratory metal coupons as well as commercial corrosion probes were …

The PETSc (Portable Extensible Tools for Scientific computing) library arose from research into domain decomposition methods which require combining many different solutions in a single application. The initial efforts tried to use existing numerical software but had limited success. The problems include everything from faulty assumptions about the computing environment (e.g., how many processes there are) to implicit (yet deadly) global state. More recently, PETSC and PVODE have found a way to cooperate, and new techniques that exploit dynamically linked libraries offer a more general approach to interoperable components. The paper highlights some of the issues in building sharable component software and discussing mistakes still often made in designing, maintaining, documenting, and testing components.

The present work was undertaken to provide heat transfer model that accurately predicts the thermal performance of dry spent nuclear fuel storage facilities. One of the storage configurations being considered for DOE Aluminum-clad Spent Nuclear Fuel (Al-SNF), such as the Material and Testing Reactor (MTR) fuel, is in a dry storage facility. To support design studies of storage options a computational and experimental program has been conducted at the Savannah River Site (SRS). The main objective is to develop heat transfer models including natural convection effects internal to an interim dry storage canister and to geological codisposal Waste Package (WP). Calculated temperatures will be used to demonstrate engineering viability of a dry storage option in enclosed interim storage and geological repository WP and to assess the chemical and physical behaviors of the Al-SNF in the dry storage facilities. The current paper describes the modeling approaches and presents the computational results along with the experimental data.

The requirements of distributed-memory applications that use mesh management software tools are diverse, and building software that meets these requirements represents a considerable challenge. In this paper we discuss design requirements for a general, component approach for mesh management for use within the context of solving PDE applications on parallel computers. We describe recent efforts with the SUMAA3d package motivated by a component-based approach and show how these efforts have considerably improved both the flexibility and the usability of this software.

What is the minimal software infrastructure and what type of conventions are needed to simplify development of sophisticated parallel numerical application codes using a variety of software components that are not necessarily available as source code? We propose an opaque object-based model where the objects are dynamically loadable from the file system or network. The microkernel required to manage such a system needs to include, at most: (1) a few basic services, namely--a mechanism for loading objects at run time via dynamic link libraries, and consistent schemes for error handling and memory management; and (2) selected methods that all objects share, to deal with object life (destruction, reference counting, relationships), and object observation (viewing, profiling, tracing). We are experimenting with these ideas in the context of extensible numerical software within the ALICE (Advanced Large-scale Integrated Computational Environment) project, where we are building the microkernel to manage the interoperability among various tools for large-scale scientific simulations. This paper presents some preliminary observations and conclusions from our work with microkernel design.

Irradiation hardening is an issue of practical importance as it relates to the remanent life and the nature of failure of reactor components exposed to displacement-producing radiation. For example, irradiation-induced yield strength increases in pressure vessel steels are directly related to increases in the ductile-to-brittle-transition-temperature of these materials. Other issues associated with hardening, such as reductions in ductility, toughness and fatigue life of structural steels are also of concern. Understanding these phenomena requires studies of fundamental microstructural mechanisms of hardening. Because of the limited supply of neutron-irradiated surveillance material, difficulties posed by the radioactivity of neutron-exposed samples and the uncertainty of irradiation conditions in this case, fundamental studies are often conducted using well-controlled experiments involving irradiation by electrons instead of neutrons. Also, in such studies, simple model alloys are used in place of steels to focus on the influence of specific alloy constituents. It is, therefore, important to understand the relationship between the results of this kind of experiment and the effects of in-reactor neutron exposure in order to use them to make predictions of significance to reactor component life. In this paper, we analyze the tensile behavior of pressure vessel steels (A212B and A350) irradiated by neutrons and electrons. …

To further both our fundamental understanding implications of the electrolytic nature of the electrospray and our understanding of the analytical ion source, in the context of electrospray mass spectrometry (ES-MS), a computational simulation of the oxidation of chemical species inside a metal emitter has been developed. The analysis code employs a boundary integral method for the solution of the Laplace equation for the electric potential and current, and incorporates standard activation and concentration polarization functions for the redox active species in the system to define the boundary conditions. The specific system modeled consisted of a 100 {mu}m i .d., inert metal capillary CHICN/H2O (90/10 V/V). ES emitter and a spray solution comprised of an analyte dissolved in Variable parameters included the concentration (i.e., 5, 10, 20, and 50 ~M) of the easily oxidized analyte ferrocene (Fe, dicyclopentadienyl iron) in the solution, and solution conductivities of 1.9, 3.8, and 7.6 x 107 Mho/cm. ES currents were on the order of 0.05 {mu}A and the flow rate was 5 @A_nin. Under these defined conditions, the two most prominent reactions at the emitter metakolution interface were assumed to be H20 oxidation (2H20 = 02 + 4H+ + 4e") and Fe oxidation (Fe = …

A new class of heat transfer fluids, termed nanofluids, has been developed by suspending nanocrystalline particles in liquids. Due to the orders-of-magnitude larger thermal conductivities of solids compared to those of liquids such as water, significantly enhanced thermal properties are obtained with nanofluids. For example, an approximately 20% improvement in effective thermal conductivity is observed when 5 vol.% CuO nanoparticles are added to water. Even more importantly, the heat transfer coefficient of water under dynamic flow conditions is increased more than 15% with the addition of less than 1 vol.% CuO particles. The use of nanofluids could impact many industrial sectors, including transportation, energy supply and production, electronics, textiles, and paper production by, for example, decreasing pumping power needs or reducing heat exchanger sizes. In contrast to the enhancement in effective thermal transport rates that is obtained when nanoparticles are suspended in fluids, nanocrystalline coatings are expected to exhibit reduced thermal conductivities compared to coarse-grained coatings. Reduced thermal conductivities are predicted to arise because of a reduction in the mean free path of phonons due to presence of grain boundaries. This behavior, combined with improved mechanical properties, makes nanostructured zirconia coatings excellent candidates for future applications as thermal barriers. Yttria-stabilized …

Significant progress continued to be made during the past reporting quarter on both major technical tasks. During the reporting period at OSU, computational investigations were conducted of addition vs. abstraction reactions of H, O(3 P), and OH with monocyclic aromatic hydrocarbons. The potential energy surface for more than 80 unique reactions of H, O ( 3 P), and OH with aromatic hydrocarbons were determined at the B3LYP/6-31G(d) level of theory. The calculated transition state barriers and reaction free energies indicate that the addition channel is preferred at 298K, but that the abstraction channel becomes dominant at high temperatures. The thermodynamic preference for reactivity with aromatic hydrocarbons increases in the order O(3 P) < H < OH. Abstraction from six-membered aromatic rings is more facile than abstraction from five-membered aromatic rings. However, addition to five-membered rings is thermodynamically more favorable than addition to six-membered rings. The free energies for the abstraction and addition reactions of H, O, and OH with aromatic hydrocarbons and the characteristics of the respective transition states can be used to calculate the reaction rate constants for these important combustion reactions. Experimental work at Brown University on the effect of reaction on the structural evolution of different chars …

The incorporation of metallic species (Bi, Sr and Ta) during the growth of layered perovskite SrBi{sub 2}Ta{sub 2}O{sub 9} (SBT) on a-axis oriented YBa{sub 2}Cu{sub 3}O{sub 7{minus}x} (YBCO) conducting oxide substrates has been investigated using in situ low energy mass spectroscopy of recoiled ions (MSRI). This technique is capable of providing monolayer-specific surface information relevant to the growth of single and multi-component thin films and layered heterostructures. The data show a temperature dependence of metallic species incorporation during co-deposition of Sr, Bi and Ta on YBCO surfaces. At high temperatures (400 &lt; T {le} 700 C), negligible incorporation of Bi is observed as compared to Ta and Sr. At low temperatures ({le} 400 C), there is a substantial incorporation of Bi, Sr and Ta on the surface of YBCO, and the MSRI signal intensities for Sr, Bi and Ta are nearly independent of substrate temperature. According to thermodynamic calculations, the presence of Ba and Y on the YBCO surface inhibit the incorporation of Bi due to competition for oxygen required to establish bonding of metallic species to the surface. This may be the explanation for the observed Bi deficiency in films grown on YBCO surfaces at temperatures &gt;400 C. SBT …

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On-Line Image Simulation (OLIS) will be made available to remote users from an MMC compute server. OLIS has an interactive GUI to allow users to enter and modify data interactively. OLIS is also integrated with the MMC DeepView control GUI, and OLIS images can thus be displayed on the remote user monitor adjacent to the (live or captured) experimental image, together with a difference image and a goodness-of-fit parameter.

An integrated electro-optic lens/scanner device was fabricated on a ferroelectric LiTaO{sub 3} wafer. This was done using lithographically defined domain-inverted regions extending through the crystal thickness. A lens power of 0.233 cm{sup {minus}1}kV{sup {minus}1} and a scanner deflection of 12.68 mrad{sup {minus}1}kV{sup {minus}1} was observed. The authors also demonstrate an electro-optic lens stack collimator which collimates an input beam focused to a 5{micro}m waist diameter at {minus}2.3kV.

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The report is an addendum to Chapter 6.0, ''Field Investigation,'' of the Corrective Action Investigation Plan for Corrective Action Unit 447: Project Shoal Area, Nevada Subsurface Site, DOE/NV--513. Sections 6.0 and 6.1 in DOE/NV--513 continue to stand, with the sections below following after them. These new sections represent information that was not available at the time DOE/NV--513 was issued.

An analog rf gap voltage regulation system has been designed and built at Argonne National Laboratory to maintain constant total storage ring rf gap voltage, independent of beam loading and cavity tuning effects. The design uses feedback control of the klystron mod-anode voltage to vary the amount of rf power fed to the storage ring cavities. The system consists of two independent feedback loops, each regulating the combined rf gap voltages of eight storage ring cavities by varying the output power of either one or two rf stations, depending on the mode of operation. It provides full operator control and permissive logic to permit feedback control of the rf system output power only if proper conditions are met. The feedback system uses envelope-detected cavity field probe outputs as the feedback signal. Two different methods of combining the individual field probe signals were used to generate a relative DC level representing one-half of the total storage ring rf voltage, an envelope-detected vector sum of the field probe rf signals, and the DC sum of individual field probe envelope detector outputs. The merits of both methods are discussed. The klystron high-voltage power supply (HVPS) units are fitted with an analog interface for …

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