The thermochemical database of species involved in combustion processes is and has been available for free use for over 25 years. It was first published in print in 1984, approximately 8 years after it was first assembled, and contained 215 species at the time. This is the 7th printed edition and most likely will be the last one in print in the present format, which involves substantial manual labor. The database currently contains more than 1300 species, specifically organic molecules and radicals, but also inorganic species connected to combustion and air pollution. Since 1991 this database is freely available on the internet, at the Technion-IIT ftp server, and it is continuously expanded and corrected. The database is mirrored daily at an official mirror site, and at random at about a dozen unofficial mirror and 'finger' sites. The present edition contains numerous corrections and many recalculations of data of provisory type by the G3//B3LYP method, a high-accuracy composite ab initio calculation. About 300 species are newly calculated and are not yet published elsewhere. In anticipation of the full coupling, which is under development, the database started incorporating the available (as yet unpublished) values from Active Thermochemical Tables. The electronic version now …

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Glance at the articles in this report, and you will sense the transformation that is reshaping the landscape of materials science and chemistry. This transformation is bridging the gaps among chemistry, materials science, and biology--ushering in a wealth of innovative technologies with broad scientific impact. The emergence of this intersection is reinvigorating our strategic investment into areas that build on our strength of interdisciplinary science. It is at the intersection that we position our strategic vision into a future where we will provide radical materials innovations and solutions to our national-security programs and other sponsors. Our 2004 Annual Report describes how our successes and breakthroughs follow a path set forward by our strategic plan and four organizing research themes, each with key scientific accomplishments by our staff and collaborators. We have organized this report into two major sections: research themes and our dynamic teams. The research-theme sections focus on achievements arising from earlier investments while addressing future challenges. The dynamic teams section illustrates the directorate's organizational structure of divisions, centers, and institutes that support a team environment across disciplinary and institutional boundaries. The research presented in this annual report gives substantive examples of how we are proceeding in each of …

My project at LLNL this past summer was to improve upon the available methodology for synthesis of C-terminal polypeptide {alpha}-thioesters (all of which methods suffer from certain disadvantages requiring too much detail to discuss herein). Our initial approach to synthesis of {alpha}-thioesters is outlined in Figure 2. The approach utilizes a resin containing an aryl hydrazine linker to which the growing polypeptide chain is attached. The aryl hydrazine linker can be oxidized under mild conditions to the corresponding diazene. Our objective was to use the weak N-nucleophile benzotriazole to cleave the peptide from the resin. The acyl benzotriazole formed by the cleavage may be thiolyzed using ethanethiol and triethylamine to form the corresponding C-terminal polypeptide {alpha}-thioester, which can then be employed in NCL. My initial experiments failed to result in formation of any {alpha}-thioester. Instead, the exclusive product of acyl diazene cleavage was the peptide hydrolysis product. A number of experiments were performed to identify the stage at which hydrolysis was occurring. It was found that hydrolysis occurred during the benzotriazole-mediated cleavage of the acyl diazene. After extensive experimentation, I discovered that C-terminal polypeptide {alpha}-thioesters could, in fact, be formed by performing the acyl diazene cleavage in the absence of …

The Defense Waste Processing Facility (DWPF) is presently vitrifying Sludge Batch 3 (SB3) and preparing to process Sludge Batch 4 (SB4) in late 2006 or early 2007. The final composition of SB4 has not been finalized, as various blending and/or washing strategies are still being considered. SB4 will be comprised of the contents of Tanks 5, 6, 7, 8, and 11 (which will be transferred to Tank 51) along with plutonium and neptunium solutions from F and H Canyons, and possibly material from Tank 4. Tank 4 was originally included in projections, but plans have since changed (after completion of these tests) and Tank 4 is no longer part of SB4 due to problems with sludge removal. Even though the final SB4 composition was not finalized at the time of this study, there were 20 bounding options documented that could be used for preliminary melt rate tests. At the time of these tests, the SB4 compositions described as ''SB4 1200 canister baseline'' and ''SB4 1200 canister baseline (one less washed)'' documented elsewhere were chosen for these tests. The 1200 canister describes the number of equivalent canisters that would be produced from the beginning of the current contract period before SB3 …

Analyses of two-particle correlations have provided the chief means for determining spatio-temporal characteristics of relativistic heavy ion collisions. We discuss the theoretical formalism behind these studies and the experimental methods used in carrying them out. Recent results from RHIC are put into context in a systematic review of correlation measurements performed over the past two decades. The current understanding of these results are discussed in terms of model comparisons and overall trends.

The absence of in-situ optical probes for large volume presses often limits their application to high-pressure materials research. In this paper, we present a unique anvil/optical window-design for use in large volume presses, which consists of an inverted diamond anvil seated in a Bridgman type anvil. A small cylindrical aperture through the Bridgman anvil ending at the back of diamond anvil allows optical access to the sample chamber and permits direct optical spectroscopy measurements, such as ruby fluorescence (in-situ pressure) or Raman spectroscopy. This performance of this anvil-design has been demonstrated by loading KBr to a pressure of 14.5 GPa.

A large majority of US imports arrive at seaports in maritime cargo containers. The number of containers arriving is nearly 10 million per year, each with a cargo of up to 30 tons of various materials. This provides a vulnerable entry point for the importation of a nuclear weapon or its components by a terrorist group. Passive radiation sensors are being deployed at portals to detect radioactive material and portable instruments are carried by port personnel to augment detection. Those instruments can detect the neutrons and g-rays produced by {sup 240}Pu that is normally present in weapons grade plutonium in cases where cargo overburden is not too great. However, {sup 235}U produces almost no neutron output in its normal radioactive decay and its principal {gamma}-radiation is at 186 keV and is readily attenuated by small amounts of wood or packing materials. Impurities such as {sup 232}U, often present in reactor irradiated material at the 100-200 ppt level, can provide a detectable signal through significant cargo overburden but the wide variations among samples of HEU make this an unreliable means of detecting SNM. High quality radiography may be useful in determining that the majority of containers are clearly free of SNM. …

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We report measurements on what an eavesdropper ''sees'' when tapping into a wavelength/time O-CDMA system in which 16 of 32 codes are ''lit''. Severe multi-access interference (MAI) provides some data confidentiality.

Renewable energy sources, originating for the most part from the sun's radiant energy, are ubiquitous, long-lived, essentially free of carbon emissions, and have the potential to contribute significantly to mounting energy needs of the globe. In terms of percentage increase in installed capacity, renewable energy collectively is the fastest growing energy source. Even assuming that the developing world raises its standard of living considerably, the technical potential of renewable energies is more than enough to meet annual global needs several times over a century from now. Realizing even some of this potential involves overcoming obstacles in generation costs, proximity to markets, and in many cases intermittency, as well as others. From the perspective of work on a wide range of energy technologies by both the World Energy Council and the Intergovernmental Panel on Climate Change, the potential, timing, and investment costs for renewable energy technologies in the 21st century have become clearer. The marketplace, based on cost and performance, will determine which technologies are commercialized along with government policies that at a minimum do not hinder their introduction, and--at a maximum--may encourage more rapid and successful introduction. A wide range of possible scenarios (34) based on factors that include energy …

This document reports work performed at the Savannah River National Laboratory (SRNL) that resulted in a major accomplishment by demonstrating the proof-of-concept of the use of a proton exchange membrane or PEM-type electrochemical cell to produce hydrogen via SO{sub 2}-depolarized water electrolysis. For the first time sulfur dioxide dissolved in liquid sulfuric acid was used to depolarize water electrolysis in a modern PEM cell. The use of such a cell represents a major step in achieving the ultimate goal of an economical hydrogen production process based on the Hybrid Sulfur (HyS) Cycle. The HyS Process is a hybrid thermochemical cycle that may be used in conjunction with advanced nuclear reactors or centralized solar receivers to produce hydrogen by water-splitting. Like all other sulfur-based cycles, HyS utilizes the high temperature thermal decomposition of sulfuric acid to produce oxygen. The unique aspect of HyS is the generation of hydrogen in a water electrolyzer that is operated under conditions where dissolved sulfur dioxide depolarizes the anodic reaction, resulting in substantial voltage reduction. Sulfur dioxide is oxidized at the anode, producing sulfuric acid, that is sent to the acid decomposition portion of the cycle. The focus of this work was to conduct single cell …

This report is a guide to one of the 13 regular appropriations bills that Congress considers each year.

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In this paper, the proposed Yucca Mountain Repository is viewed from a corrosion perspective. A major component of the long-term strategy for safe disposal of nuclear waste at the Yucca Mountain Repository is first to completely isolate the radionuclides in the waste packages for long times and to greatly retard the egress and transport of radionuclides from penetrated packages. Therefore, long-lived waste packages are important. The corrosion resistance of the waste package outer canister is reviewed, and a framework for the analysis of localized corrosion processes is presented. An overview is presented of the Materials Performance targeted thrust of the U.S. Department of Energy/Office of Civilian Radioactive Waste Management's Office of Science and Technology and International. The thrust program strives for increased scientific understanding, enhanced process models and advanced technologies for corrosion control.

Devonian gas shales underlie approximately two-thirds of Kentucky. In the shale, natural gas is adsorbed on clay and kerogen surfaces. This is analogous to methane storage in coal beds, where CO{sub 2} is preferentially adsorbed, displacing methane. Black shales may similarly desorb methane in the presence of CO{sub 2}. Drill cuttings from the Kentucky Geological Survey Well Sample and Core Library were sampled to determine CO{sub 2} and CH{sub 4} adsorption isotherms. Sidewall core samples were acquired to investigate CO{sub 2} displacement of methane. An elemental capture spectroscopy log was acquired to investigate possible correlations between adsorption capacity and mineralogy. Average random vitrinite reflectance data range from 0.78 to 1.59 (upper oil to wet gas and condensate hydrocarbon maturity range). Total organic content determined from acid-washed samples ranges from 0.69 to 14 percent. CO{sub 2} adsorption capacities at 400 psi range from a low of 14 scf/ton in less organic-rich zones to more than 136 scf/ton. There is a direct correlation between measured total organic carbon content and the adsorptive capacity of the shale; CO{sub 2} adsorption capacity increases with increasing organic carbon content. Initial estimates based on these data indicate a sequestration capacity of 5.3 billion tons of CO{sub …

This project was initially targeted to the making of coke for blast furnaces by using proprietary technology of Calderon in a phased approach, and Phase I was successfully completed. The project was then re-directed to the making of iron units. In 2000, U.S. Steel teamed up with Calderon for a joint effort which will last 42 months to produce directly reduced iron with the potential of converting it into molten iron or steel consistent with the Roadmap recommendations of 1998 prepared by the Steel Industry in cooperation with the Department of Energy by using iron ore concentrate and coal as raw materials, both materials being appreciably lower in cost than using iron pellets and coke.

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During this quarter catalyst stability studies were performed on Eltron's composite layered membranes. In addition, permeation experiments were performed to determine the effect of crystallographic orientation on membrane performance. Sintering conditions were optimized for preparation of new cermets containing high permeability metals. Theoretical calculations were performed to determine potential sulfur tolerant catalysts. Finally, work was continued on mechanical and process & control documentation for a hydrogen separation unit.

Gas Technology Institute is developing a novel concept of membrane reactor coupled with a gasifier for high efficiency, clean and low cost production of hydrogen from coal. The concept incorporates a hydrogen-selective membrane within a gasification reactor for direct extraction of hydrogen from coal-derived synthesis gases. The objective of this project is to determine the technical and economic feasibility of this concept by screening, testing and identifying potential candidate membranes under high temperature, high pressure, and harsh environments of the coal gasification conditions. The best performing membranes will be selected for preliminary reactor design and cost estimates. Hydrogen permeation data for several perovskite membranes BCN (BaCe{sub 0.9}Nd{sub 0.1}O{sub 3-x}), SCE (SrCe{sub 0.9}Eu{sub 0.1}O{sub 3}) and SCTm (SrCe{sub 0.95}Tm{sub 0.05}O{sub 3}) have been successfully obtained for temperatures between 800 and 950 C and pressures from 1 to 12 bar in this project. However, it is known that the cerate-based perovskite materials can react with CO{sub 2}. Therefore, the stability issue of the proton conducting perovskite materials under CO{sub 2} or H{sub 2}S environments was examined. Tests were conducted in the Thermo Gravimetric Analyzer (TGA) unit for powder and disk forms of BCN and SCE. Perovskite materials doped with zirconium (Zr) are …

Electricity generated by distributed energy resources (DER) located close to end-use loads has the potential to meet consumer requirements more efficiently than the existing centralized grid. Installation of DER allows consumers to circumvent the costs associated with transmission congestion and other non-energy costs of electricity delivery and potentially to take advantage of market opportunities to purchase energy when attractive. On-site thermal power generation is typically less efficient than central station generation, but by avoiding non-fuel costs of grid power and utilizing combined heat and power (CHP) applications, i.e., recovering heat from small-scale on-site generation to displace fuel purchases, then DER can become attractive to a strictly cost-minimizing consumer. In previous efforts, the decisions facing typical commercial consumers have been addressed using a mixed-integer linear programme, the DER Customer Adoption Model(DER-CAM). Given the site s energy loads, utility tariff structure, and information (both technical and financial) on candidate DER technologies, DER-CAM minimizes the overall energy cost for a test year by selecting the units to install and determining their hourly operating schedules. In this paper, the capabilities of DER-CAM are enhanced by the inclusion of the option to store recovered low-grade heat. By being able to keep an inventory of heat …

This report was prepared to talk about Challenges of Investigating Fluid-Elastic Lock-In of a Shallow Cavity and a Cantilevered Beam at Low Mach Numbers

A fact sheet that answers common questions about Biodiesel, including use, safety, and environmental questions.