This is an overview of our accomplishments during the final term of this grant (1 September 2008 -- 30 June 2012). These fall mainly into three categories: fast algorithms for linear eigenvalue problems; solution algorithms and modeling methods for partial differential equations with uncertain coefficients; and preconditioning methods and solvers for models of computational fluid dynamics (CFD).

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To develop a high temperature Thermal Storage System (TES) based on graphite and able to provide both economical and technical advantages with respect to existing solutions contributing to increase the share of Concentrated Solar Plants (CSP).

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Development of a nanostructured synthetic carbons materials that have been synthesized by thermal-decomposition of aromatic rich polyether such as poly(ether ether ketone) (PEEK) is reported. These polymers based nanostructured carbons efficacious for gas adsorption and storage and have Brunauer-Emmett-Teller (BET) surface area of more than 3000 m2/g, and with average pore diameter of < 2nm. Surface-area, pore characteristics, and other critical variables for selecting porous materials of high gas adsorption capacities are presented. Analysis of the fragments evolved under various carbonization temperatures, and the correlation between the activation and carbonization temperatures provides a mechanistic perspective of the pore evolution during activation. Correlations between gas (N2 and H2) adsorption capacity and porous texture of the materials have been established. The materials possess excellent hydrogen storage properties, with hydrogen storage capacity up to 7.4 wt% (gravimetric) and ~ 45 g H2 L-1 (volumetric) at -196oC and 6.0 MPa.

The STAYSL PNNL software suite provides a set of tools for working with neutron activation rates measured in a nuclear fission reactor, an accelerator-based neutron source, or any neutron field to determine the neutron flux spectrum through a generalized least-squares approach. This process is referred to as neutron spectral adjustment since the preferred approach is to use measured data to adjust neutron spectra provided by neutron physics calculations. The input data consist of the reaction rates based on measured activities, an initial estimate of the neutron flux spectrum, neutron activation cross sections and their associated uncertainties (covariances), and relevant correction factors. The output consists of the adjusted neutron flux spectrum and associated covariance matrix, which is useful for neutron dosimetry and radiation damage calculations.

Well ER-20-11 was drilled for the U.S. Department of Energy, National Nuclear Security Administration Nevada Site Office in support of the Nevada Environmental Management Operations Underground Test Area (UGTA) Activity at the Nevada National Security Site (formerly Nevada Test Site), Nye County, Nevada. The well was drilled in September 2012 as part of the Central and Western Pahute Mesa Corrective Action Unit Phase II drilling program. Well ER-20-11 was constructed to further investigate the nature and extent of radionuclidecontaminated groundwater encountered in two nearby UGTA wells, to help define hydraulic and transport parameters for the contaminated Benham aquifer, and to provide data for the UGTA hydrostratigraphic framework model. The 44.5-centimeter (cm) surface hole was drilled to a depth of 520.0 meters (m) and cased with 34.0-cm casing to 511.5 m. The hole diameter was then decreased to 31.1 cm, and the borehole was drilled to a total depth of 915.6 m. The hole was completed to allow access for hydrologic testing and sampling in the target aquifer, which is a lava-flow aquifer known as the Benham aquifer. The completion casing string, set to the depth of 904.3 m, consists of a string of 6⅝-inch (in.) stainless-steel casing hanging from a …

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The Rub pathway is a conserved protein modification pathway. RUB (called Rubp1 in budding yeast, Nedd8 in animals and RUB in plants) is a ubiquitin-like 76-amino acid protein. It covalently attaches to protein using an enzymatic machinery analogous to the enzymes that attach ubiquitin to its substrate proteins. However, the nature of the complement of Rub-modified proteins in organisms was not clear. From bioinformatics analyses, one can identify a Rub activating enzymes and Rub conjugating enzymes. However, in many cases, their biochemical properties were not described. In DOE-funded work, we made major advances in our understanding of the Rub pathway in yeast and plants, work that is applicable to other organisms as well. There is a multi-subunit enzyme called SCF in all eukaryotes. The SCF consists of several subunits that serve as a scaffold (the cullin, SKP and RBX subunits) and one subunit that interacts with the substrate. This cullin protein (called Cdc53p in yeast and CULLIN 1 in plants and animals) was a known Rub target. In this work, we identified additional Rub targets in yeast as the other cullin-like proteins Cul3p and Rtt101p. Additionally we described the conservation of the Rub pathway because plant RUB1 can conjugated to …

More than 56 million gallons of radioactive and hazardous waste are stored in 177 underground storage tanks at the U.S. Department of Energy’s (DOE’s) Hanford Site in southeastern Washington State. The Hanford Tank Waste Treatment and Immobilization Plant (WTP) is being constructed to treat the wastes and immobilize them in a glass waste form. The WTP includes a pretreatment facility to separate the wastes into a small volume of high-level waste (HLW) containing most of the radioactivity and a larger volume of low-activity waste (LAW) containing most of the nonradioactive chemicals. The HLW will be converted to glass in the HLW vitrification facility for ultimate disposal at an offsite federal repository. At least a portion (~35%) of the LAW will be converted to glass in the LAW vitrification facility and will be disposed of onsite at the Integrated Disposal Facility (IDF). The pretreatment and HLW vitrification facilities will have the capacity to treat and immobilize the wastes destined for each facility. However, a second facility will be needed for the expected volume of additional LAW requiring immobilization. A cementitious waste form known as Cast Stone is being considered to provide the required additional LAW immobilization capacity. The Cast Stone waste …

Feasibility tests were conducted using photogrammetry and laser technologies to estimate the volume of waste in a tank. These technologies were compared with video Camera/CAD Modeling System (CCMS) estimates; the current method used for post-retrieval waste volume estimates. This report summarizes test results and presents recommendations for further development and deployment of technologies to provide more accurate and faster waste volume estimates in support of tank retrieval and closure.

The purpose of this demonstration project is to quantify the energy savings and water efficiency potential of commercial laundry wastewater recycling systems and low-temperature detergent supply systems to help promote the adoption of these technologies in the commercial sector. This project will create a set of technical specifications for efficient multi-load laundry systems (both new and retrofit) tailored for specific applications and/or sectors (e.g., hospitality, health care). The specifications will be vetted with the appropriate Better Buildings Alliance (BBA) members (e.g., Commercial Real Estate Energy Alliance, Hospital Energy Alliance), finalized, published, and disseminated to enable widespread technology transfer in the industry and specifically among BBA partners.

Savannah River National Laboratory (SRNL) analyzed solvent samples from Modular Caustic-Side Solvent Extraction Unit (MCU) in support of continuing operations. A quarterly analysis of the solvent is required to maintain solvent composition within specifications. Analytical results of the analyses of Solvent Hold Tank (SHT) samples MCU-13-143, MCU-13-144, MCU-13-145, MCU-13-146, MCU-13-147 and MCU-13-148 received 29 January 2012 are reported. The results show that the solvent at MCU does not require an Isopar® L addition, but it will require addition of trioctylamine. SRNL also analyzed the SHT sample for {sup 137}Cs content and determined the measured value is within tolerance and the value has returned to levels observed in 2012.

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The development of comprehensive two-dimensional gas chromatography (GC x GC) has expanded the analytical window for studying complex mixtures like oil. Compared to traditional gas chromatography, this technology separates and resolves at least an order of magnitude more compounds, has a much larger signal to noise ratio, and sorts compounds based on their chemical class; hence, providing highly refined inventories of petroleum hydrocarbons in geochemical samples that was previously unattainable. In addition to the increased resolution afforded by GC x GC, the resulting chromatograms have been used to estimate the liquid vapor pressures, aqueous solubilities, octanol-water partition coefficients, and vaporization enthalpies of petroleum hydrocarbons. With these relationships, powerful and incisive analyses of phase-transfer processes affecting petroleum hydrocarbon mixtures in the environment are available. For example, GC x GC retention data has been used to quantitatively deconvolve the effects of phase transfer processes such as water washing and evaporation. In short, the positive attributes of GC x GC-analysis have led to a methodology that has revolutionized the analysis of petroleum hydrocarbons. Overall, this research has opened numerous fields of study on the biogeochemical "œgenetics" (referred to as petroleomics) of petroleum samples in both subsurface and surface environments. Furthermore, these new findings …

Washington River Protection Solutions (WRPS) contracted with HiLine Engineering &amp; Fabrication, Inc. to assess the accuracy of photogrammetry tools as compared to video Camera/CAD Modeling System (CCMS) estimates. This test report documents the results of using photogrammetry to estimate the volume of waste in tank 241-C-I04 from post-retrieval videos and results using photogrammetry to estimate the volume of waste piles in the CCMS test video.

This report discusses the methodology, formulas, and inputs needed to make characterization and clearance decisions for Bacillus anthracis-contaminated and uncontaminated (or decontaminated) areas using a statistical sampling approach. Specifically, the report includes the methods and formulas for calculating the • number of samples required to achieve a specified confidence in characterization and clearance decisions • confidence in making characterization and clearance decisions for a specified number of samples for two common statistically based environmental sampling approaches. In particular, the report addresses an issue raised by the Government Accountability Office by providing methods and formulas to calculate the confidence that a decision area is uncontaminated (or successfully decontaminated) if all samples collected according to a statistical sampling approach have negative results. Key to addressing this topic is the probability that an individual sample result is a false negative, which is commonly referred to as the false negative rate (FNR). The two statistical sampling approaches currently discussed in this report are 1) hotspot sampling to detect small isolated contaminated locations during the characterization phase, and 2) combined judgment and random (CJR) sampling during the clearance phase. Typically if contamination is widely distributed in a decision area, it will be detectable via judgment …

Fractures and joints in the field often contain debris within the void spaces. Debris originates from many different mechanisms: organic and/or inorganic chemical reactions/mineralization, sediment transport, formation of a fracture, mechanical weathering or combinations of these processes. In many cases, the presence of debris forms a “sub-porosity” within the fracture void space. This sub-porosity often is composed of material that differs from the fracture walls in mineralogy and morphology. The “sub-porosity” may partially fill voids that are on the order of hundreds of microns and thereby reduce the local porosity to lengths scales on the order of sub-microns to tens of microns. It is quite clear that a sub-porosity affects fracture porosity, permeability and storativity. What is not known is how the existence/formation of a sub-porosity affects seismic wave propagation and consequently our ability to probe changes in the subsurface caused by the formation or alteration of a sub-porosity. If seismic techniques are to be developed to monitor the injection and containment of phases in sequestration reservoirs or the propping of hydraulically induced fracture to enhance oil & gas production, it is important to understand how a sub-porosity within a fracture affects macroscopic seismic and hydraulic measurements. A sub-porosity will …

For over fifty years, the H Canyon facility at the Savannah River Site (SRS) has performed remotely operated radiochemical separations of irradiated targets to produce materials for national defense. Although the materials production mission has ended, the facility continues to play an important role in the stabilization and safe disposition of proliferable nuclear materials. As part of the US HEU Disposition Program, SRS has been down blending off-specification (off-spec) HEU to produce LEU since 2003. Off-spec HEU contains fission products not amenable to meeting the American Society for Testing and Material (ASTM) commercial fuel standards prior to purification. This down blended HEU material produced 301 MT of ~5% enriched LEU which has been fabricated into light water reactor fuel being utilized in Tennessee Valley Authority (TVA) reactors in Tennessee and Alabama producing economic power. There is still in excess of ~10 MT of off-spec HEU throughout the DOE complex or future foreign and domestic research reactor returns that could be recovered and down blended for beneficial use as either ~5% enriched LEU, or for use in subsequent LEU reactors requiring ~19.75% enriched LEU fuel.

Final Report for grant DE-FG02-06ER54898. The dynamics and generation of intermittent plasma turbulent structures, widely known as "blobs" have been studied in the presence of sheared plasma flows in a controlled laboratory experiment.

Computational chemistry was used to help provide a molecular level description of the interactions of Gram-negative microbial membranes with subsurface materials. The goal is to develop a better understanding of the molecular processes involved in microbial metal binding, microbial attachment to mineral surfaces, and, eventually, oxidation/reduction reactions (electron transfer) that can occur at these surfaces and are mediated by the bacterial exterior surface. The project focused on the interaction of the outer microbial membrane, which is dominated by an exterior lipopolysaccharide (LPS) portion, of Pseudomonas aeruginosa with the mineral goethite and with solvated ions in the environment. This was originally a collaborative project with T.P. Straatsma and B. Lowery of the Pacific Northwest National Laboratory. The University of Alabama effort used electronic structure calculations to predict the molecular behavior of ions in solution and the behavior of the sugars which form a critical part of the LPS. The interactions of the sugars with metal ions are expected to dominate much of the microscopic structure and transport phenomena in the LPS. This work, in combination with the molecular dynamics simulations of Straatsma and the experimental electrochemistry and microscopy measurements of Lowry, both at PNNL, is providing new insights into the detailed …

Scope of the Report The objective of this literature review is to identify and review documents to address scaling, design, operations, and experimental setup, including configuration, data collection, and remote handling that would be used during waste feed qualification in support of the glass fabrication unit operation. Items addressed include:  LAW and HLW glass formulation algorithms;  Mixing and sampling;  Rheological measurements;  Heat of hydration;  Glass fabrication techniques;  Glass inspection;  Composition analysis;  Use of cooling curves;  Hydrogen generation rate measurement.

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