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This application focuses on the development of appropriate computation tools and parameters for the de novo design of selective metal ligands. We have developed a successful suite of tools for computer-aided design of ligands for receptors of known three-dimensional structure (structure-based design), including the prediction of affinity. Adaptation of the algorithms to place donor atoms at appropriate geometrical locations surrounding the metal of interest, rather than filling up a cavity with donor/acceptor atoms placed optimally to interact with a protein active site, is straightforward. Appropriate geometrical parameters for metals can be derived from crystal structures and force constants adapted from recent advances in theories of metal-ligand interactions. The practical goal is computer-aided design of ligands which would be selective for one metal over another with a predicted selectivity ratio and affinity.

The overall goal of the proposed project is to explore the use of partitioning tracers to characterize dense nonaqueous phase liquids (DNAPLs) in aquifer systems. Bulk-phase partitioning tracers will be investigated to detect and determine DNAPL saturation, while interface partitioning tracers will be investigated to measure the area of the DNAPL-water interface. The specific objectives that will be addressed to accomplish this goal are: (1) Investigate the use of partitioning tracers to detect and determine both the saturation and interfacial area of DNAPLs in saturated porous media. (2) Investigate the effect of rate-limited mass transfer on the transport behavior of partitioning tracers. (3) Investigate the effect of porous-media heterogeneity on the transport behavior of partitioning tracers. (4) Develop and evaluate mathematical models capable of simulating the transport of partitioning tracers in complex systems. This proposal outlines an integrated approach for the development and testing of a unique method for detecting and measuring DNAPL in aquifer systems. The approach combines one-dimensional laboratory experiments, three-dimensional intermediate-scale flow cell experiments, physical methods for DNAPL description (including dual-energy gamma radiation), and advanced modeling techniques. This approach will allow a new, promising technique for characterizing DNAPL in aquifer systems to be verified by established laboratory …

Efficient production and collection of a large number of muons is needed to make a neutrino factory based on a muon storage ring viable. Results of extensive MARS simulations are reported for 2 to 30 GeV protons on various targets in a 20 T hybrid solenoid, followed by a matching section and decay channel. Part 1 describes pion and muon yields, targetry issues, and beam energy and power considerations. Part 2 describes radiation loads on targets, the capturing system and shielding.

The appearance of the U(1) anomaly in the interactions of reggeized gluons is described. Also discussed is the crucial role the anomaly can play in providing the non-perturbative properties necessary for a transition from gluon and quark reggeon diagrams to hadron reggeons and a reggeon field theory description of the pomeron.

We present the design of high-luminosity electron-proton/ion colliders in which the electrons are produced by an Energy Recovering Linac (ERL). Electron-proton/ion colliders with center of mass energies between 14 GeV and 100 GeV (protons) or 63 GeV/A (ions) and luminosities at the 10{sup 33}(per nucleon) level have been proposed recently as a means for studying hadronic structure. The linac-on-ring option presents significant advantages with respect to: (1) spin manipulations (2) reduction of the synchrotron radiation load in the detectors (3) a wide range of continuous energy variability. Rf power and beam dump considerations require that the electron linac recover the beam energy. Based on extrapolations from actual measurements and calculations, energy recovery is expected to be feasible at currents of a few hundred mA and multi-GeV energies. Luminosity projections for the linac-ring scenario based on fundamental limitations are presented. The feasibility of an energy recovery electron linac-on-proton ring collider is investigated and four conceptual point designs are shown corresponding to electron to proton energies of: 3 GeV on 15 GeV, 5 GeV on 50 GeV and 10 GeV on 250 GeV, and for gold ions with 100 GeV/A. The last two designs assume that the protons or ions are stored …

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DOE has a strong commitment to the efficient and safe remediation of waste (high level radioactive waste, mixed waste, and hazardous waste) present in underground waste storage tanks. Safety issues arise from the presence of organic chemicals and oxidizers and concerns are raised about the flammability, explosivity, and the possible corrosion of storage tanks due to presence of nitrates and nitrites. Knowledge of the physical parameters and chemical and radioactive composition of waste is necessary for effective and safe tank remediation. New and improved characterization and monitoring of waste present in storage tanks is necessary. The overall goal of this project has been to develop and demonstrate novel multi-parameter micro-electro-mechanical system (MEMS) sensors based on Si and SiNx microcantilever (MC) structures that are robust and can be used to simultaneously detect the presence of target chemicals (analytes) in a mixture, radiation emitted from radioactive materials, an d the heat generated by the absorption of photons of specific wavelength by the target analytes. The mechanisms by which adsorption, photophysical, photothermal processes cause stress in MC surfaces are better understood. Methods of applying a wide variety of chemically selective coatings have been developed specifically for miniaturized MC surfaces, and the response characteristic …

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During the course of the last decade, traveling wave accelerating structures for a future Linear Collider have been the object of intense R and D efforts. An important problem is the efficient computation of the long range wakefield with the ability to include small alignment and tuning errors. To that end, SLAC has developed an RF circuit model with a demonstrated ability to reproduce experimentally measured wakefields. The wakefield computation involves the repeated solution of a deterministic system of equations over a range of frequencies. By taking maximum advantage of the sparsity of the equations, they have achieved significant performance improvements. These improvements make it practical to consider simulations involving an entire linac ({approximately} 10{sup 3} structures). One might also contemplate assessing, in real time, the impact of fabrication errors on the wakefield as an integral part of quality control.

This brochure describes OIT's Regional Resource Centers for Innovation (RCIs), which provide the Innovation and Invention program grantees and other small business energy innovators commercialization assistance.

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The research was directed primarily towards the use of polyoxometalate complexes for separation of lanthanide, actinide, and technetium species from aqueous waste solutions, such as the Hanford Tank Wastes. Selective binding of these species responsible for much of the high level waste (HWL) activity, can reduce the volume of material to be subsequently vitrified or otherwise converted for long-term storage. A secondary objective was to explore the direct conversion of the polyoxometalate complexes into possible waste forms, oxide bronzes, thereby avoiding additional handling and energy-intensive vitrification procedures. Although the advantages of polyoxometalate anions (POMs) lie in their high thermal and radiolytical stabilities, that has been no attempt to exploit the remarkable variety of these complexes beyond the use of the two anions mentioned above. Our broad knowledge of POM chemistry has allowed us to address and rectify this omission. The innovative aspects of the project are: (a) the selective sequestration of lanthanide and actinide cations by a POM system in the presence of excess alkali and transition metal cations; (b) the formation of the first examples of POM complexes of UO2-2+ and their extraction into nonaqueous solvents; (c) the thermal conversion of ammonium salts of lanthanide and actinide POM complexes …

A new broad-group cross-section library with the DABL69 energy group structure and based on ENDF/B-VI Release 3 data has been created. This new library was prepared using the standard weighting function in the VITAMIN-B6 fine-group cross-section library. The new broad-group library was prepared as a requisite for a project in which various factors in estimated doses to surviving Nagasaki factory workers are being investigated. This report documents the procedure used in creating the new library and provides specifications and limitations of the data which determine the usefulness of the library for problem-specific applications. The published neutron and photon source terms for the Nagasaki calculations have been interpolated to the energy group structure of the new library and are also presented within this report.

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Methyl tert-butyl ether (MTBE) contamination has complicated the remediation of gasoline contaminated sites. Many sites are using biological processes for ground water treatment and would like to apply the same technology to MTBE. However, the efficiency and reliability of MTBE biological treatment is not well documented. The objective of this study was to examine the operational and environmental variables influencing MTBE biotreatment. A fluidized bed reactor was installed at a fuel transfer station and used to treat ground water contaminated with MTBE and gasoline hydrocarbons. A complete set of chemical and operational data was collected during this study and a statistical approach was used to determine what variables were influencing MTBE treatment efficiency. It was found that MTBE treatment was more sensitive to up-set than gasoline hydrocarbon treatment. Events, such as excess iron accumulation, inhibited MTBE treatment, but not hydrocarbon treatment. Multiple regression analysis identified biomass accumulation and temperature as the most important variables controlling the efficiency of MTBE treatment. The influent concentration and loading of hydrocarbons, but not MTBE, also impacted MTBE treatment efficiency. The results of this study suggest guidelines for improving MTBE treatment. Long cell retention times in the reactor are necessary for maintaining MTBE treatment. The …

The three major components of the research included: (a) a biotechnology based screening system to identify potential hormone mimics and antagonists (b) an animal screening system to identify biomarkers of endocrine effects and (c) a literature review to identify compounds at various DOE sites that are potential endocrine disruptors. Species of particular interest in this study were those that can serve as sentinel species (e.g., amphibians) and thus provide early warning signals for more widespread impacts on an ecosystem and its wildlife and human inhabitants. The objective of this basic research is to characterize the potential of common hydrocarbon contaminants in ecosystems to act as endocrine disruptors. Although the endocrine disrupting effects of contaminants such as dioxin and PCBs have been well characterized in both animals and humans, little is known about the capacities of other hydrocarbon contaminants to act as endocrine disruptors. Results obtained from this research project have provided information on endocrine disrupting contaminants for consideration in DOE's risk analyses for determining clean-up levels and priorities at contaminated DOE sites.

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The Pennsylvania State University, under contract to the US Department of Energy, National Energy Technology Laboratory will establish, promote, and manage a national industry-driven stripper Well Consortium (SWC) that will be focused on improving the production performance of domestic petroleum and/or natural gas stripper wells. The consortium creates a partnership with the US petroleum and natural gas industries and trade associations, state funding agencies, academia, and the National Energy Technology Laboratory. This report serves as the four quarterly technical progress report for the SWC. During this reporting period, Penn State primary focus was on finalizing all subcontracts, planning the SWC technology transfer meeting and two workshops in the southern US, and preparing the next SWC newsletter. Membership in the SWC now stands at 49.

We discuss the use of tapered undulators to enhance the performance of free-electron lasers (FELs) based upon self-amplified spontaneous emission (SASE), where the radiation tends to have a relatively broad bandwidth, limited temporal phase coherence, and large amplitude fluctuations. Using the polychromatic FEL simulation code GINGER, we numerically demonstrate the effectiveness of a tapered undulator for parameters corresponding to the existing Argonne low-energy undulator test line (LEUTL) FEL. We also study possible tapering options for proposed x-ray FELs such as the Linac Coherent Light Source (LCLS).

Sweeping has become the workhorse algorithm for creating conforming hexahedral meshes of complex models. This paper describes progress on the automatic, robust generation of MultiSwept meshes in CUBIT. MultiSweeping extends the class of volumes that may be swept to include those with multiple source and multiple target surfaces. While not yet perfect, CUBIT's MultiSweeping has recently become more reliable, and been extended to assemblies of volumes. Sweep Forging automates the process of making a volume (multi) sweepable: Sweep Verification takes the given source and target surfaces, and automatically classifies curve and vertex types so that sweep layers are well formed and progress from sources to targets.

Understanding high pressure behavior materials is necessary in order to address the physical processes associated with hypervelocity impact events related to space science applications including orbital debris impact and impact lethality. Until recently the highest-pressure states in materials have been achieved from impact loading techniques from two-stage light gas guns with velocity limitations of approximately 81cm/s. In this paper, techniques that are being developed and implemented to obtain the needed shock loading parameters (Hugoniot states) for material characterization studies, namely shock velocity and particle velocity, will be described at impact velocities up to 11 kds. The determination of equation-of-state (EOS) and thermodynamic states of materials in the regimes of extreme high pressures is now attainable utilizing the three-stage launcher. What is new in this report is that these techniques are being implemented for use at engagement velocities never before attained utilizing two-stage light-gas gun technology. The design and test methodologies used to determine Hugoniot states are described in this paper.

In this talk, we discussed the physics case for an eA collider. We emphasized the novel physics that might be studied at small x. The interesting physics at intermediate x's has been discussed elsewhere [3]. Plans for an electron-ion collider include, as a major part of the program, the possibility of doing polarized electron-polarized proton/light ion scattering. A discussion of the combined case for high energy electron nucleus and polarized electron-polarized proton scattering will be published separately [66].

Current cost estimates for the environmental remediation of contaminated installations under the auspices of the Department of Energy (DOE) are staggering. On this basis alone, there is a critical need to develop the scientific basis for new approaches to the treatment and disposal of toxic metal ions from wastes or contaminated areas at many DOE sites. The overall goal of this project is to rationally design and synthesize imprinted, hybrid inorganic-organic sol-gel materials containing metal binding sites through template approaches, and to develop a scientific basis for metal ion binding and recognition by such tailored hybrid inorganic-organic materials. After removal of the template M, functionalized cavities are created which contain both grafted binding sites and functionality inherent to the silica network (Si-OH, Si-O-Si). These cavities are expected to ''recognize'' and bind the target metal ions through the high affinities between the binding sites and M, and their retained shapes. Our approaches utilize both the metal ion binding and the tailored impressions of the template metal ions in the imprinted cavities. Such imprinted organofunctional sol-gel networks are expected to exhibit both high selectivity and capacity for binding targeted ions in fluid waste streams. The principles of sol-gel chemistry and imprinting techniques …