The surface structures of cubo-octahedral Pt-Mo nanoparticles have been investigated using the Monte Carlo method and modified embedded atom method potentials that we developed for Pt-Mo alloys. The cubo-octahedral Pt-Mo nanoparticles are constructed with disordered fcc configurations, with sizes from 2.5 to 5.0 nm, and with Pt concentrations from 60 to 90 at. percent. The equilibrium Pt-Mo nanoparticle configurations were generated through Monte Carlo simulations allowing both atomic displacements and element exchanges at 600 K. We predict that the Pt atoms weakly segregate to the surfaces of such nanoparticles. The Pt concentrations in the surface are calculated to be 5 to 14 at. percent higher than the Pt concentrations of the nanoparticles. Moreover, the Pt atoms preferentially segregate to the facet sites of the surface, while the Pt and Mo atoms tend to alternate along the edges and vertices of these nanoparticles. We found that decreasing the size or increasing the Pt concentration leads to higher Pt concentrations but fewer Pt-Mo pairs in the Pt-Mo nanoparticle surfaces.

In conjunction with Baker Atlas Inc. Michigan Technological University devised a system capable of recording the earth motion and pressure due to downhole and surface seismic sources. The essential elements of the system are 1) a borehole test site that will remain constant and is available all the time and for any length of time, 2) a downhole sonde that will itself remain constant and, because of its downhole digitization feature, does not require the wireline or surface recording components to remain constant, and 3) a set of procedures that ensures that the amplitude and frequency parameters of a wide range of sources can be compared with confidence. This system was used to record four seismic sources, three downhole sources and one surface source. A single activation of each of the downhole sources was not seen on time traces above the ambient noise, however, one sweep of the surface source, a small vertical vibrator, was easily seen in a time trace. One of the downhole sources was seen by means of a spike in its spectrum and a second downhole source was clearly seen after correlation and stacking. The surface vibrator produced a peak to peak particle motion signal of …

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This report documents progress made on the subject project during the period of September 1, 2004 through February 28, 2005. The TERESA Study is designed to investigate the role played by specific emissions sources and components in the induction of adverse health effects by examining the relative toxicity of coal combustion and mobile source (gasoline and/or diesel engine) emissions and their oxidative products. The study involves on-site sampling, dilution, and aging of coal combustion emissions at three coal-fired power plants, as well as mobile source emissions, followed by animal exposures incorporating a number of toxicological endpoints. The DOE-EPRI Cooperative Agreement (henceforth referred to as ''the Agreement'') for which this technical progress report has been prepared covers the performance and analysis of field experiments at the first TERESA plant, located in the Upper Midwest and henceforth referred to as Plant 0, and at two additional coal-fired power plants (Plants 1 and 2) utilizing different coal types and with different plant configurations. During this reporting period, all fieldwork at Plant 0 was completed. Stack sampling was conducted in October to determine if there were significant differences between the in-stack PM concentrations and the diluted concentrations used for the animal exposures. Results indicated …

This project explores the extension of previously discovered Fe-based catalysts to hydrogen-poor synthesis gas streams derived from coal and biomass sources. These catalysts have previously shown unprecedented Fischer-Tropsch synthesis rate, selectivity with synthesis gas derived from methane. During the first reporting period, we certified a microreactor, installed required analytical equipment, and reproduced synthetic protocols and catalytic performance previously reported. During the second reporting period, we prepared several Fe-based compositions for Fischer-Tropsch synthesis and tested the effects of product recycle under both subcritical and supercritical conditions. During this third reporting period, we have prepared a large number of Fe-based catalyst compositions using precipitation and impregnations methods with both supercritical and subcritical drying and with the systematic use of surface active agents to prevent pore collapse during drying steps required in synthetic protocols. These samples were characterized during this period using X-ray diffraction, surface area, and temperature-programmed reduction measurements. These studies have shown that these synthesis methods lead to even higher surface areas than in our previous studies and confirm the crystalline structures of these materials and their reactivity in both oxide-carbide interconversions and in Fischer-Tropsch synthesis catalysis. Fischer-Tropsch synthesis reaction rates and selectivities with low H{sub 2}/CO ratio feeds (H{sub 2}/CO …

Large-scale displacement of petroleum will come from low-cost cellulosic feedstocks such as straw and corn stover crop residues. This project has taken a step toward making this projection a reality by reducing capital and energy costs, the two largest cost factors associated with converting cellulosic biomass to chemicals and fuels. The technology exists for using acid or enzyme hydrolysis processes to convert biomass feedstock (i.e., waste cellulose such as straw, corn stover, and wood) into their base monomeric sugar building blocks, which can, in turn, be processed into chemicals and fuels using a number of innovative fermentation technologies. However, while these processes are technically possible, practical and economic barriers make these processes only marginally feasible or not feasible at all. These barriers are due in part to the complexity and large fixed and recurring capital costs of unit operations including filtration, chromatographic separation, and ion exchange. This project was designed to help remove these barriers by developing and implementing new purification and separation technologies that will reduce the capital costs of the purification and chromatographic separation units by 50% to 70%. The technologies fundamental to these improvements are: (a) highly efficient clarification and purification systems that use screening and membrane …

The purpose of this project was to determine the technical feasibility, economic viability, and potential impacts of installing and operating a wind power station and/or small hydroelectric generation plants on the Makah reservation. The long-term objective is to supply all or a portion of Tribe's electricity from local, renewable energy sources in order to reduce costs, provide local employment, and reduce power outages. An additional objective was for the Tribe to gain an understanding of the requirements, costs, and benefits of developing and operating such plants on the reservation. The Makah Indian Reservation, with a total land area of forty-seven square miles, is located on the northwestern tip of the Olympic Peninsula in Washington State. Four major watersheds drain the main Reservation areas and the average rainfall is over one hundred inches per year. The reservation's west side borders the Pacific Ocean, but mostly consists of rugged mountainous terrain between 500 and 1,900 feet in elevation. Approximately 1,200 tribal members live on the Reservation and there is an additional non-Indian residential population of about 300. Electric power is provided by the Clallam County PUD. The annual usage on the reservation is approximately 16,700 mWh. Project Work Wind Energy--Two anemometer suites …

This report documents the non-proprietary research and development conducted on the Aluminum Carbothermic Technology (ACT) project from contract inception on July 01, 2000 to termination on December 31, 2004. The objectives of the program were to demonstrate the technical and economic feasibility of a new carbothermic process for producing commercial grade aluminum, designated as the ''Advanced Reactor Process'' (ARP). The scope of the program ranged from fundamental research through small scale laboratory experiments (65 kW power input) to larger scale test modules at up to 1600 kW power input. The tasks included work on four components of the process, Stages 1 and 2 of the reactor, vapor recovery and metal alloy decarbonization; development of computer models; and economic analyses of capital and operating costs. Justification for developing a new, carbothermic route to aluminum production is defined by the potential benefits in reduced energy, lower costs and more favorable environmental characteristics than the conventional Hall-Heroult process presently used by the industry. The estimated metrics for these advantages include energy rates at approximately 10 kWh/kg Al (versus over 13 kWh/kg Al for Hall-Heroult), capital costs as low as $1250 per MTY (versus 4,000 per MTY for Hall-Heroult), operating cost reductions of over …

In summary the technical objectives of this project were: (1) To develop and demonstrate a methodology for the quantitative evaluation of existing active electromagnetic (AEM) systems and for the design of new systems. (2) To implement a new methodology for optimizing an AEM system for detecting and classifying UXO of a given class in a specified geologic setting and in a given noise environment. (3) To design and build a prototype of an active EM system for detecting and characterizing a metallic object in the ground.

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 (TCE), polychlorinated biphenyls (PCBs), and low-dose ionizing radiation. A project is also being conducted in the use of …

The report is divided into two sections. The first section deals with Equilibrium Analysis and Fill Pattern Reasoning for Die Casting Process. The second section covers Graphical User Interface for Cooling Line Functions and Surface Rendering.

The focus of the research project was to systematically assess the strain rate dependence of strengthening mechanisms in new advanced high strength sheet steels. Data were obtained on specially designed and produced Duel Phase and TRIP steels and compared to the properties of automotive steels currently in use.

We propose to develop a high-energy heavy-ion experimental database and make it accessible to the scientific community through an on-line interface. This database will be searchable and cross-indexed with relevant publications, including published detector descriptions. Since this database will be a community resource, it requires the high-energy nuclear physics community's financial and manpower support. This database should eventually contain all published data from Bevalac and AGS to RHIC to CERN-LHC energies, proton-proton to nucleus-nucleus collisions as well as other relevant systems, and all measured observables. Such a database would have tremendous scientific payoff as it makes systematic studies easier and allows simpler benchmarking of theoretical models to a broad range of old and new experiments. Furthermore, there is a growing need for compilations of high-energy nuclear data for applications including stockpile stewardship, technology development for inertial confinement fusion and target and source development for upcoming facilities such as the Next Linear Collider. To enhance the utility of this database, we propose periodically performing evaluations of the data and summarizing the results in topical reviews.

The originally funded project was geared to pursue research on regulation of photosystem II (PSII) in the cyanobacterium Synechococcus elongatus PCC 7942. We characterized a locus, psfR, (psbA stimulating factor) that affects expression of the psbAI gene, which encodes the PSII protein D1. Over-expression of psfR, which encodes a protein with receiver and pseudo-receiver domains, acts at the promoter region to elevate expression of psbAI and a subset of other loci. We reoriented the remainder of the funding to make a greater impact through completion of a functional genomics project that had been initiated with funding from another agency. The goal is inactivation of each gene individually in the S. elongatus genome, and completion of the entire genome sequence. At the end of the project we will have screened all loci for involvement in circadian rhythms of gene expression and assembled an archived set of clones that can be used to create the mutations to screen for any other phenotype. During the project period we: (1) prepared a functional genomics website for S. elongatus PCC 7942 that posts sequences prior to GenBank release, and presents the strategy and progress for the genomics project (http://www.bio.tamu.edu/synecho/); (2) determined the sequence of and …

Borehole seismology is the highest resolution geophysical imaging technique available today to the oil and gas industry for characterization and monitoring of oil and gas reservoirs. However, the industry's ability to economically do high resolution 3D imaging of deep and complex gas reservoirs using borehole seismology is currently hampered by the lack of the acquisition technology necessary to record the large volumes of the high frequency, high signal-to-noise-ratio borehole seismic data needed to do 3D imaging. This project takes direct aim at this shortcoming by developing a 400 level 3C clamped downhole seismic receiver array, and accompanying software, for borehole seismic 3D imaging. This large borehole seismic array will remove the technical acquisition barrier for recording the necessary volumes of data to do high resolution 3D VSP or 3D cross well seismic imaging. Massive 3D VSP{reg_sign} and long range Cross-Well Seismology (CWS) are two of the borehole seismic techniques that will allow the Gas industry to take the next step in their quest for higher resolution images of the gas reservoirs for the purpose of improving the recovery of the natural gas resources. Today only a fraction of the original Oil or Gas in place is produced when reservoirs are …

Thermodynamic calculations based on Gibbs free energy in the magnetization-magnetic intensity-temperature (M-H-T) magnetic equation of state space demonstrate that significantly different phase equilibria may result for those material systems where the product and parent phases exhibit different magnetization responses. These calculations show that the Gibbs free energy is changed by a factor equal to -MdH, where M and H are the magnetization and applied field strength, respectively. Magnetic field processing is directly applicable to a multitude of alloys and compounds for dramatically influencing phase stability and phase transformations. This ability to selectively control microstructural stability and alter transformation kinetics through appropriate selection of the magnetic field strength promises to provide a very robust mechanism for developing and tailoring enhanced microstructures (and even nanostructures through accelerated kinetics) with superior properties for a broad spectrum of material applications. For this Industrial Materials for the Future (IMF) Advanced Materials for the Future project, ferrous alloys were studied initially since this alloy family exhibits ferromagnetism over part of its temperature range of stability and therefore would demonstrate the maximum impact of this novel processing mechanism. Additionally, with these ferrous alloys, the high-temperature parent phase, austenite, exhibits a significantly different magnetization response from the potential …

In spent nuclear fuel (SNF), the micron- to submicron-sized epsilon phase (Mo-Ru-Pd-Tc-Rh) is an important host of {sup 99}Tc which has a long half life (2.13 x 10{sup 5} years) and can be an important contributor to dose in safety assessments of nuclear waste repositories. In addition, Tc is predominantly present as TcO{sub 4}{sup -} under oxidizing conditions at wide range of pH, weakly adsorbed onto mineral surfaces, and unlikely to be incorporated into alteration uranyl minerals. In the Oklo natural reactor (2.0 Ga), essentially all of the {sup 99}Tc has decayed to {sup 99}Ru. Thus, this study focuses on Ru and the other metals of the epsilon phase in order to investigate the occurrence and the fate of the epsilon phase during the corrosion of this natural SNF. Samples from reactor zone (RZ)-10 (836, 819, 687); from RZ-13 (864, 910); were investigated using TEM (transmission electron microscopy). Within the UO{sub 2} matrix, a Bi-Pd particle (40-60 nm), fioodite, PdBi{sub 2}, was observed with trace amounts of As, Fe, and Te surrounded by an amorphous Pb-rich area. (Pd,Rh){sub 2}As, palladodymite or rhodarsenide, was observed (400-500 nm in size). Ruthenarsinite, (Ru,Ni)As, was identified in most samples: with a representative composition of …

Monitored Natural Attenuation (MNA) is a necessary part of the remedial action at most chlorinated solvent sites. As a result, site owners, stakeholders, and regulators are identifying and responding to MNAs technical challenges. For example, many contaminated plumes are not in anaerobic settings, making it unlikely the predominant mechanism embodied in existing protocols and guidance documents, reductive dechlorination, will be viable. This is the case for many of the chlorinated solvent sites at Department of Energy (DOE) facilities. The DOE is conducting a project to explore the possibility of other mechanisms contributing to the attenuation of chlorination solvents in the environment. The project is exploring three key areas: mass balance as a way to evaluate the significance of the different processes occurring at a site, sustainable enhancements as a way to increase the attenuation capacity of a site so that it is sustained allowing remediation goals to be met, and characterization and performance monitoring methods that will support the first two areas in a manner that will support transition to legacy management.

The project described in this report dealt with improving the materials performance and fabrication for hydrotreating reactor vessels, heat recovery systems, and other components for the petroleum and chemical industries. The petroleum and chemical industries use reactor vessels that can approach ship weights of approximately 300 tons with vessel wall thicknesses of 3-8 in. These vessels are typically fabricated from Fe-Cr-Mo steels with chromium ranging from 1.25 to 12% and molybdenum from 1 to 2%. Steels in this composition range have great advantages of high thermal conductivity, low thermal expansion, low cost, and good properties obtainable by heat treatment. With all of the advantages of Fe-Cr-Mo steels, several issues are faced in design and fabrication of vessels and related components. These issues include the following: 1. The low strengths of current alloys require thicker sections. 2. Increased thickness causes heat-treatment issues related to nonuniformity across the thickness and thus a failure to achieve optimum properties. 3. Fracture toughness (ductile-to-brittle transition) is a critical safety issue for these vessels, especially in thick sections because of the nonuniformity of the microstructure. 4. The postweld heat treatment (PWHT) needed after welding makes fabrication more timeconsuming with increased cost. 5. PWHT needed after welding …

This report explores possible methods of improving CO{sub 2} selectivity in polymer based membranes. The first method investigated using basic nanoparticles to enhance the solubility of acid gases in nanocomposite membranes, thus enhancing the overall acid gas/light gas selectivity (e.g., CO{sub 2}/H{sub 2}, CO{sub 2}/CH{sub 4}, etc.). The influence of nanoparticle surface chemistry on nanocomposite morphology and transport properties will be determined experimentally in a series of poly(1-trimethylsilyl-1-propyne). Additional factors (e.g., chemical reaction of the particles with the polymers) have been considered, as necessary, during the course of the investigation. The second method investigated using polar polymers such as crosslinked poly(ethylene oxide) and poly(ether-b-amide) to improve CO{sub 2} sorption and thereby increase CO{sub 2} permeability and CO{sub 2}/light gas selectivity. For both types of materials, CO{sub 2} and light gas permeabilities have been characterized. The overall objective was to improve the understanding of materials design strategies to improve acid gas transport properties of membranes.

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The authors propose to develop a high-energy heavy-ion experimental database and make it accessible to the scientific community through an on-line interface. This database will be searchable and cross-indexed with relevant publications, including published detector descriptions. Since this database will be a community resource, it requires the high-energy nuclear physics community's financial and manpower support. This database should eventually contain all published data from Bevalac, AGS and SPS to RHIC and CERN-LHC energies, proton-proton to nucleus-nucleus collisions as well as other relevant systems, and all measured observables. Such a database would have tremendous scientific payoff as it makes systematic studies easier and allows simpler benchmarking of theoretical models to a broad range of old and new experiments. Furthermore, there is a growing need for compilations of high-energy nuclear data for applications including stockpile stewardship, technology development for inertial confinement fusion and target and source development for upcoming facilities such as the Next Linear Collider. To enhance the utility of this database, they propose periodically performing evaluations of the data and summarizing the results in topical reviews.

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