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Research directed toward understanding the dynamical factors governing the adsorption of molecules typically involved in heterogeneous catalytic processes has been continued. Adsorption is the first step in any catalytic process, and predictions of rates of adsorption are fundamental to calculations of rates of catalytic reactions. Dissociative adsorption can occur either directly upon impact with the surface or as the result of the migration of a temporarily trapped species across the surface. Alkane activation exhibits both of these pathways for reaction on metal surfaces. We have focused on the dynamics of dissociative adsorption of low molecular weight alkanes on single crystal surfaces of platinum group metals. The overall objective of these studies was to make a quantitative comparison of the dissociation probabilities of C{sub 2}-C{sub 4} alkanes on different metals in order to assess the effects of the structures of the different alkanes and the intrinsic differences of the metals on reactivity. First, an unusual and somewhat unexpected difference is observed in the reactivity of linear and branched alkanes. Further, the reactivity of each alkane is significantly higher on Pt(111) than on Pd(111). It has also been observed that the trapping probabilities for the alkanes are higher on Pd(111) due to …

One goal of hyperspectral imagery analysis is the detection and characterization of plumes. Characterization includes identifying the gases in the plumes, which is a model selection problem. Two gas selection methods compared in this report are Bayesian model averaging (BMA) and minimum Akaike information criterion (AIC) stepwise regression (SR). Simulated spectral data from a three-layer radiance transfer model were used to compare the two methods. Test gases were chosen to span the types of spectra observed, which exhibit peaks ranging from broad to sharp. The size and complexity of the search libraries were varied. Background materials were chosen to either replicate a remote area of eastern Washington or feature many common background materials. For many cases, BMA and SR performed the detection task comparably in terms of the receiver operating characteristic curves. For some gases, BMA performed better than SR when the size and complexity of the search library increased. This is encouraging because we expect improved BMA performance upon incorporation of prior information on background materials and gases.

Metal alloys are vital materials for the fabrication of high-flux, high-selectivity hydrogen separation membranes. A phenomenon that occurs in alloys that does not arise in pure metals is surface segregation, where the composition of the surface differs from the bulk composition. Little is known about the strength of surface segregation in the alloys usually considered for hydrogen membranes. Despite this lack of knowledge, surface segregation may play a decisive role in the ability of appropriately chosen alloys to be resistant to chemical poisoning, since membrane poisoning is controlled by surface chemistry. The aim of this Phase I project is to develop quantum chemistry approaches to assess surface segregation in a prototypical hydrogen membrane alloy, fcc Pd{sub 75}Cu{sub 25}. This alloy is known experimentally to have favorable surface properties as a poison resistant H{sub 2} purification membrane (Kamakoti et al., Science 307 (2005) 569-573), but previous efforts at modeling surfaces of this alloy have ignored the possible role of surface segregation (Alfonso et al., Surf. Sci. 546 (2003) 12-26).

The AgraPure Mississippi Biomass project was a congressionally directed project, initiated to study the utilization of Mississippi agricultural byproducts and waste products in the production of bio-energy and to determine the feasibility of commercialization of these agricultural byproducts and waste products as feedstocks in the production of energy. The final products from this project were two business plans; one for a Thermal plant, and one for a Biodiesel/Ethanol plant. Agricultural waste fired steam and electrical generating plants and biodiesel plants were deemed the best prospects for developing commercially viable industries. Additionally, oil extraction methods were studied, both traditional and two novel techniques, and incorporated into the development plans. Mississippi produced crop and animal waste biomasses were analyzed for use as raw materials for both industries. The relevant factors, availability, costs, transportation, storage, location, and energetic value criteria were considered. Since feedstock accounts for more than 70 percent of the total cost of producing biodiesel, any local advantages are considered extremely important in developing this particular industry. The same factors must be evaluated in assessing the prospects of commercial operation of a steam and electrical generation plant. Additionally, the access to the markets for electricity is more limited, regulated and tightly …

High-level radioactive waste salts generated during the electrometallurgical treatment of spent sodium-bonded nuclear fuel from the Experimental Breeder Reactor-II will be immobilized in a ceramic waste form (CWF). Tests are being conducted to evaluate the suitability of the CWF for disposal in the planned federal high-level radioactive waste repository at Yucca Mountain. In this report, the results of laboratory tests and analyses conducted to address product consistency and thermal stability issues called out in waste acceptance requirements are presented. The tests measure the impacts of (1) variations in the amounts of salt and binder glass used to make the CWF and (2) heat treatments on the phase composition and chemical durability of the waste form. A series of CWF materials was made to span the ranges of salt and glass contents that could be used during processing: between 5.0 and 15 mass% salt loaded into the zeolite (the nominal salt loading is 10.7%, and the process control range is 10.6 to 11.2 mass%), and between 20 and 30 mass% binder glass mixed with the salt-loaded zeolite (the nominal glass content is 25% and the process control range is 20 to 30 mass%). In another series of tests, samples of two …

In May 2002, the United States Department of Energy (DOE) signed Assistance Instrument Number DE-FC09-02CH11109 with the Medical University of South Carolina (MUSC) to support the Environmental Biosciences Program (EBP). This funding instrument replaces DOE Assistance Instrument Number DE-FC02-98CH10902. EBP is an integrated, multidisciplinary scientific research program, employing a range of research initiatives to identify, study and resolve environmental health risks. These initiatives are consistent with the MUSC role as a comprehensive state-supported health sciences institution and with the nation's need for new and better approaches to the solution of a complex and expansive array of environment-related health problems. The intrinsic capabilities of a comprehensive health sciences institution enable MUSC to be a national resource for the scientific investigation of environmental health issues. EBPs success as a nationally prominent research program is due, in part, to its ability to task-organize scientific expertise from multiple disciplines in addressing these complex problems Current research projects have focused EBP talent and resources on providing the scientific basis for risk-based standards, risk-based decision making and the accelerated clean-up of widespread environmental hazards. These hazards include trichloroethylene and low-dose ionizing radiation. A project is also being conducted in the use of geographical information system technology …

The effects of El Nino and La Nina periods on the maximum daily winter period depths of precipitation are examined using records from five precipitation gages on the Nevada Test Site. The potential implications of these effects are discussed.

The goal of the research supported by DOE-FG02-01ER45939 was to synthesize a number of experimental and theoretical approaches to understand the relationship between morphological fluctuations, the electrical response and the reliability (failure) of metallic nanostructures. The primary focus of our work was the study of metallic nanowires which we regard as prototypical of nanoscale interconnects. Our research plan has been to link together these materials properties and behaviors by understanding the phenomenon of, and the effects of electromigration at nanometer length scales. The thrust of our research has been founded on the concept that, for nanostructures where the surface-to-volume ratio is necessarily high, surface diffusion is the dominant mass transport mechanism that governs the fluctuations, electrical properties and failure modes of nanostructures. Our approach has been to develop experimental methods that permit the direct imaging of the electromagnetic distributions within nanostructures, their structural fluctuations and their electrical response. This experimental research is complemented by a parallel theoretical and computational program that describes the temporal evolution of nanostructures in response to current flow.

A database has been developed to contain the disposal limits for the E-Area Low Level Waste Facility (ELLWF). This database originates in the form of an EXCEL{copyright} workbook. The pertinent sheets are translated to PDF format using Adobe ACROBAT{copyright}. The PDF version of the database is accessible from the Solid Waste Division web page on SHRINE. In addition to containing the various disposal unit limits, the database also contains hyperlinks to the original references for all limits. It is anticipated that database will be revised each time there is an addition, deletion or revision of any of the ELLWF radionuclide disposal limits.

The authors search for B{sup 0} meson decays into two-body combinations of K{sup 0}, {eta}, {eta}', and {phi} mesons in 324 million B{bar B} pairs collected with the BABAR detector at the PEP-II asymmetric-energy e{sup +}e{sup -} collider at SLAC. They measure the following branching fractions (upper limits at 90% confidence level) in units of 10{sup -6}: {Beta}(B{sup 0} {yields} {eta}K{sup 0}) = 1.8{sub -0.6}{sup +0.7} {+-} 0.1 (< 2.9), {Beta}(B{sup 0} {yields} {eta}{eta}) = 1.1{sub -0.4}{sup +0.5} {+-} 0.1(< 1.8), {Beta}(B{sup 0} {yields} {eta}{phi}) = 0.1 {+-} 0.2 {+-} 0.1(< 0.6), {Beta}(B{sup 0} {yields} {eta}'{phi}) = 0.2{sub -0.3}{sup +0.4} {+-} 0.1(< 1.0), and {Beta}(B{sup 0} {yields} {eta}'{eta}') = 1.0{sub -0.6}{sup +0.8} {+-} 0.1 (< 2.4), where the first error is statistical and the second systematic.

A significant fraction of the 44 TW of heat dissipation from the Earth's interior is believed to originate from the decays of terrestrial uranium and thorium. The only estimates of this radiogenic heat, which is the driving force for mantle convection, come from Earth models based on meteorites, and have large systematic errors. The detection of electron antineutrinos produced by these uranium and thorium decays would allow a more direct measure of the total uranium and thorium content, and hence radiogenic heat production in the Earth. They discuss the prospect of building an electron antineutrino detector approximately 700 m{sup 3} in size in the Homestake mine at the 4850 feet level. This would allow us to make a measurement of the total uranium and thorium content with a statistical error less than the systematic error from the current knowledge of neutrino oscillation parameters. It would also allow us to test the hypothesis of a naturally occurring nuclear reactor at the center of the Earth.

The Fischer-Tropsch (F-T) reaction provides a way of converting coal-derived synthesis gas (CO+ H{sub 2}) to liquid fuels. Since the reaction is highly exothermic, one of the major problems in control of the reaction is heat removal. Recent work has shown that the use of slurry bubble column reactors (SBCRs) can largely solve this problem. The use of iron-(FE) based catalysts is attractive not only due to their low cost and ready availability, but also due to their high water-gas shift activity which makes it possible to use these catalysts with low H{sub 2}/CO ratios. However, a serious problem with the use of Fe catalysts in a SBCR is their tendency to undergo attrition. This can cause fouling/plugging of downstream filters and equipment; makes the separation of catalyst from the oil/wax product very difficult, if not impossible; and results in a steady loss of catalyst from the reactor. Under a previous Department of Energy (DOE)/University Research Grant (UCR) grant, Hampton University reported, for the first time, the development of demonstrably attrition-resistant Fe F-T synthesis catalysts having good activity, selectivity, and attrition resistance. These catalysts were prepared by spray drying Fe catalysts with potassium (K), copper (Cu), and silica (SiO{sub 2}) …

In a study of B{sup +} {yields} J/{psi}{gamma}K{sup +} decays, they find evidence for the radiative decay X(3872) {yields} J/{psi}{gamma} with a statistical significance of 3.4{sigma}. They measure the product of branching fractions {Beta}(B{sup +} {yields} X(3872)K{sup +}) {center_dot} {Beta}(X(3872) {yields} J/{psi}{gamma}) = (3.3 {+-} 1.0 {+-} 0.3) x 10{sup -6}, where the uncertainties are statistical and systematic, respectively. They also measure the branching fraction {Beta}(B{sup +} {yields} {chi}{sub c1}K{sup +}) = (4.9 {+-} 0.20 {+-} 0.4) x 10{sup -4}. These results are obtained from (287 {+-} 3) million B{bar B} decays collected at the {Upsilon}(4S) resonance with the BABAR detector at the PEP-II B Factory at SLAC.

Previous studies Los Alamos National Laboratory (LANL) found elevated ratios of chlorine-36 to total chloride (36Cl/Cl) in samples of rock collected from the Exploratory Studies Facility (ESF) at Yucca Mountain (YM). The data were interpreted as an indication that fluids containing “bomb-pulse” 36Cl reached the repository horizon in the ~50 years since the peak period of above-ground nuclear testing. Due to the significance of 36Cl data to conceptual models of unsaturated zone flow, the United States Geological Survey (USGS) implemented a study to validate the LANL findings. The USGS drilled new boreholes at select locations across zones where bomb-pulse ratios had previously been identified. The drill cores were analyzed at Lawrence Livermore National Laboratory (LLNL). Because consensus was not reached between the USGS/LLNL and LANL on several fundamental points including the presence or absence of bomb-pulse 36Cl, an evaluation by the University of Nevada, Las Vegas (UNLV), was initiated. The overall objectives of the UNLV study were to investigate the source of the validation study’s conflicting results, and to obtain additional data on bomb-pulse isotopes at the repository horizon. UNLV engaged in discussions with previous investigators, reviewed reports, and analyzed archived samples. UNLV also collected new samples of rock from …

From FY 2000 through FY 2003, a series of vadose zone transport field experiments were conducted as part of the U.S. Department of Energy’s Groundwater/Vadose Zone Integration Project Science and Technology Project, now known as the Remediation and Closure Science Project, and managed by the Pacific Northwest National Laboratory (PNNL). The series of experiments included two major field campaigns, one at a 299-E24-11 injection test site near PUREX and a second at a clastic dike site off Army Loop Road. The goals of these experiments were to improve our understanding of vadose zone transport processes; to develop data sets to validate and calibrate vadose zone flow and transport models; and to identify advanced monitoring techniques useful for evaluating flow-and-transport mechanisms and delineating contaminant plumes in the vadose zone at the Hanford Site. This report summarizes the key findings from the field studies and demonstrates how data collected from these studies are being used to improve conceptual models and develop numerical models of flow and transport in Hanford’s vadose zone. Results of these tests have led to a better understanding of the vadose zone. Fine-scale geologic heterogeneities, including grain fabric and lamination, were observed to have a strong effect on the …

This report describes results obtained by NexTech Materials, Ltd. in a project funded by DOE under the auspices of the Solid-State Energy Conversion Alliance (SECA). The project focused on development of YSZ electrolyte powder synthesis technology that could be ''tailored'' to the process-specific needs of different solid oxide fuel cell (SOFC) designs being developed by SECA's industry teams. The work in the project involved bench-scale processing work aimed at establishing a homogeneous precipitation process for producing YSZ electrolyte powder, scaleup of the process to 20-kilogram batch sizes, and evaluation of the YSZ powder products produced by the process. The developed process involved the steps of: (a) preparation of an aqueous hydrous oxide slurry via coprecipitation; (b) washing of residual salts from the precipitated hydroxide slurry followed by drying; (c) calcination of the dried powder to crystallize the YSZ powder and achieve desired surface area; and (d) milling of the calcined powder to targeted particle size. YSZ powders thus prepared were subjected to a comprehensive set of characterization and performance tests, including particle size distribution and surface area analyses, sintering performance studies, and ionic conductivity measurements. A number of different YSZ powder formulations were established, all of which had desirable performance …

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New thermoelectric materials using Quantum Well (QW) technology are expected to increase the energy conversion efficiency to more than 25% from the present 5%, which will allow for the low cost conversion of waste heat into electricity. Hi-Z Technology, Inc. has been developing QW technology over the past six years. It will use Caterpillar, Inc., a leader in the manufacture of large scale industrial equipment, for verification and life testing of the QW films and modules. Other members of the team are Pacific Northwest National Laboratory, who will sputter large area QW films. The Scope of Work is to develop QW materials from their present proof-of-principle technology status to a pre-production level over a proposed three year period. This work will entail fabricating the QW films through a sputtering process of 50 {micro}m thick multi layered films and depositing them on 12 inch diameter, 5 {micro}m thick Si substrates. The goal in this project is to produce the technology for fabricating a basic 10-20 watt module that can be used to build up any size generator such as: a 5-10 kW Auxiliary Power Unit (APU), a multi kW Waste Heat Recovery Generator (WHRG) for a class 8 truck or as …

This project has documented and demonstrated the feasibility of technologies and operational choices for companies who operate the large installed fleet of integral engine compressors in pipeline service. Continued operations of this fleet is required to meet the projected growth of the U.S. gas market. Applying project results will meet the goals of the DOE-NETL Natural Gas Infrastructure program to enhance integrity, extend life, improve efficiency, and increase capacity, while managing NOx emissions. These benefits will translate into lower cost, more reliable gas transmission, and options for increasing deliverability from the existing infrastructure on high demand days. The power cylinders on large bore slow-speed integral engine/compressors do not in general combust equally. Variations in cylinder pressure between power cylinders occur cycle-to-cycle. These variations affect both individual cylinder performance and unit average performance. The magnitude of the variations in power cylinder combustion is dependent on a variety of parameters, including air/fuel ratio. Large variations in cylinder performance and peak firing pressure can lead to detonation and misfires, both of which can be damaging to the unit. Reducing the variation in combustion pressure, and moving the high and low performing cylinders closer to the mean is the goal of engine balancing. The …

The report details work performed by Gazogen to develop a novel biomass gasifier for producimg electricity from commercially available hardwood chips. The research conducted by Gazogen under this grant was intended to demonstrate the technical and economic feasibility of a new means of producing electricity from wood chips and other biomass and carbonaceous fuels. The technical feasibility of the technology has been furthered as a result of the DOE grant, and work is expected to continue. The economic feasibility can only be shown when all operational problems have been overocme. The technology could eventually provide a means of producing electricity on a decentralized basis from sustainably cultivated plants or plant by-products.

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The goal of this project was to develop a method to exploit viscoelastic rock and fluid properties to greatly enhance the sensitivity of surface seismic measurements to the presence of hydrocarbon saturation. To reach the objective, Southwest Research Institute scientists used well log, lithology, production, and 3D seismic data from an oil reservoir located on the Waggoner Ranch in north central Texas. The project was organized in three phases. In the first phase, we applied modeling techniques to investigate seismic- and acoustic-frequency wave attenuation and its effect on observable wave attributes. We also gathered existing data and acquired new data from the Waggoner Ranch field, so that all needed information was in place for the second phase. During the second phase, we developed methods to extract attenuation from borehole acoustic and surface seismic data. These methods were tested on synthetic data constructed from realistic models and real data. In the third and final phase of the project, we applied this technology to a full data set from the Waggoner site. The results presented in this Final Report show that geological conditions at the site did not allow us to obtain interpretable results from the Q processing algorithm for 3D seismic …

Corrosion costs the Department of Defense billions of dollars every year, with an immense quantity of material in various structures undergoing corrosion. For example, in addition to fluid and seawater piping, ballast tanks, and propulsions systems, approximately 345 million square feet of structure aboard naval ships and crafts require costly corrosion control measures. The use of advanced corrosion-resistant materials to prevent the continuous degradation of this massive surface area would be extremely beneficial. The potential advantages of amorphous metals have been recognized for some time [Latanison 1985]. Iron-based corrosion-resistant, amorphous-metal coatings under development may prove important for maritime applications [Farmer et al. 2005]. Such materials could also be used to coat the entire outer surface of containers for the transportation and long-term storage of spent nuclear fuel, or to protect welds and heat affected zones, thereby preventing exposure to environments that might cause stress corrosion cracking [Farmer et al. 1991, 2000a, 2000b]. In the future, it may be possible to substitute such high-performance iron-based materials for more-expensive nickel-based alloys, thereby enabling cost savings in a wide variety of industrial applications. It should be noted that thermal-spray ceramic coatings have also been investigated for such applications [Haslam et al. 2005]. This …