The Gordon Research Conference (GRC) on MOLECULAR & IONIC CLUSTERS was held at Crowne Plaza from 2/19/2006 thru 2/24/2006. The Conference was well-attended with 89 participants (attendees list attached). The attendees represented the spectrum of endeavor in this field coming from academia, industry, and government laboratories, both U.S. and foreign scientists, senior researchers, young investigators, and students. In designing the formal speakers program, emphasis was placed on current unpublished research and discussion of the future target areas in this field. There was a conscious effort to stimulate lively discussion about the key issues in the field today. Time for formal presentations was limited in the interest of group discussions. In order that more scientists could communicate their most recent results, poster presentation time was scheduled. Attached is a copy of the formal schedule and speaker program and the poster program. In addition to these formal interactions, ''free time'' was scheduled to allow informal discussions. Such discussions are fostering new collaborations and joint efforts in the field.

Solid residues on two sets of thermowell pipe samples from the D2 riser in SRS Tank 48H were characterized. The residue thickness was determined using the ASTM standard D 3483-05 and was found to be three order of magnitudes below the 1mm thickness estimated from an earlier video of the tank cooling coil inspection. The actual estimated thickness ranged from 4 to 20.4 microns. The mass per unit area ranged from 1 to 5.3 milligrams per square inch. The residues appear to consist primarily of potassium tetraphenylborate (39.8 wt% KTPB) and dried salt solution (33.5 wt% total of nitrates, nitrites and oxalate salts), although {approx}30% of the solid mass was not accounted for in the mass balance. No evidence of residue buildup was found inside the pipe, as expected. The residue leaching characteristics were measured by placing one pipe in inhibited water and one pipe in DWPF Recycle simulant. After soaking for less than 4 weeks, the inhibited water was 95.4% effective at removing the residue and the DWPF Recycle simulant was 93.5% effective. The surface appearance of the pipes after leaching tests appeared close to the clean shiny appearance of a new pipe. Total gamma counts of leachates averaged …

PNNL deployed the ARSA radioxenon measurement system in North Las Vegas for two weeks in February and March 2006 for the purpose of measuring the radioxenon background at a level of sensitivity much higher than previously done in the vicinity of the NTS. The measurements establish what might be expected if future measurements are taken at NTS itself. The measurements are also relevant to test site readiness. A second detector, the PEMS, built and operated by DRI, was deployed in conjunction with the ARSA and contained a PIC, aerosol collection filters, and meteorological sensors. Originally, measurements were also to be performed at Mercury, NV on the NTS, but these were canceled due to initial equipment problems with the ARSA detector. Some of the radioxenon measurements detected 133Xe at levels up to 3 mBq/m3. This concentration of radioxenon is consistent with the observation of low levels of radioxenon emanating from distance nuclear reactors. Previous measurements in areas of high nuclear reactor concentration have shown similar results, but the western US, in general, does not have many nuclear reactors. Measurements of the wind direction indicate that the air carrying the radioxenon came from south of the detector and not from the NTS.

The principal research effort for Year 1 of Phase 2 (Concept Demonstration) of the project is Smackover petroleum system characterization and modeling. The necessary software applications are in the process of being acquired to accomplish this work. No major problems have been encountered to date, and the project is on schedule.

This DOE funded study was performed to evaluate the potential for treatment and beneficial reuse of produced water from the San Ardo oilfield in Monterey County, CA. The potential benefits of a successful full-scale implementation of this project include improvements in oil production efficiency and additional recoverable oil reserves as well as the addition of a new reclaimed water resource. The overall project was conducted in two Phases. Phase I identified and evaluated potential end uses for the treated produced water, established treated water quality objectives, reviewed regulations related to treatment, transport, storage and use of the treated produced water, and investigated various water treatment technology options. Phase II involved the construction and operation of a small-scale water treatment pilot facility to evaluate the process's performance on produced water from the San Ardo oilfield. Cost estimates for a potential full-scale facility were also developed. Potential end uses identified for the treated water include (1) agricultural use near the oilfield, (2) use by Monterey County Water Resources Agency (MCWRA) for the Salinas Valley Water Project or Castroville Seawater Intrusion Project, (3) industrial or power plant use in King City, and (4) use for wetlands creation in the Salinas Basin. All of …

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 …

Lanthanum halide (LaBr3:Ce) scintillators offer significantly better resolution (<3 percent at 662 kilo-electron volt [keV]) relative to sodium iodide (NaI(Tl)) and have recently become commercially available in sizes large enough for the hand-held radio-isotope identification device (RIID) market. There are drawbacks to lanthanum halide detectors, however. These include internal radioactivity that contributes to spectral counts and a low-energy response that can cause detector resolution to be lower than that of NaI(Tl) below 100 keV. To study the potential of this new material for RIIDs, we performed a series of measurements comparing a 1.5?1.5 inch LaBr?3:Ce detector with an Exploranium GR 135 RIID, which contains a 1.5-2.2 inch NaI(Tl) detector. Measurements were taken for short time frames, as typifies RIID usage. Measurements included examples of naturally occurring radioactive material (NORM), typically found in cargo, and special nuclear materials. Some measurements were noncontact, involving short distances or cargo shielding scenarios. To facilitate direct comparison, spectra from the different detectors were analyzed with the same isotope identification software (ORTEC ScintiVision TM). In general, the LaBr3:Ce detector was able to find more peaks and find them faster than the NaI(Tl) detector. To the same level of significance, the LaBr3:Ce detector was usually two to …

The primary purpose of the work reported here is to analyze the potential effect of the release of technetium (Tc) from metal inclusions in bulk vitrification waste packages once they are placed in the Integrated Disposal Facility (IDF). As part of the strategy for immobilizing waste from the underground tanks at Hanford, selected wastes will be immobilized using bulk vitrification. During analyses of the glass produced in engineering-scale tests, metal inclusions were found in the glass product. This report contains the results from experiments designed to quantify the corrosion rates of metal inclusions found in the glass product from AMEC Test ES-32B and simulations designed to compare the rate of Tc release from the metal inclusions to the release of Tc from glass produced with the bulk vitrification process. In the simulations, the Tc in the metal inclusions was assumed to be released congruently during metal corrosion as soluble TcO4-. The experimental results and modeling calculations show that the metal corrosion rate will, under all conceivable conditions at the IDF, be dominated by the presence of the passivating layer and corrosion products on the metal particles. As a result, the release of Tc from the metal particles at the surfaces …

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 …

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Direct numerical methods for solving the Vlasov equationoffer some advantages over macroparticle simulations, as they do notsuffer from the numerical noise inherent in using a number ofmacroparticles smaller than the bunch population. Unfortunately thesemethods are more time-consuming and generally considered impractical in afull 6D phase space. However, in a lower-dimension phase space they maybecome attractive if the beam dynamics is sensitive to the presence ofsmall charge-density fluctuations and a high resolution is needed. Inthis paper we present a 2D Vlasov solver for studying the longitudinalbeam dynamics in single-pass systems of interest for X-FEL's, wherecharacterization of the microbunching instability is of particularrelevance. The solver includes a model to account for the smearing effectof a finite horizontal emittance on microbuncing. We explore the effectof space charge and coherent synchrotron radiation (CSR). The numericalsolutions are compared with results from linear theory and good agreementis found in the regime where linear theory applies.

Organizations that implement strategic energy management programs have the potential to achieve sustained energy savings if the programs are carried out properly. A key opportunity for achieving energy savings that plant managers can take is to determine an appropriate level of energy performance by comparing their plant's performance with that of similar plants in the same industry. Manufacturing facilities can set energy efficiency targets by using performance-based indicators. The U.S. Environmental Protection Agency (EPA), through its ENERGY STAR{reg_sign} program, has been developing plant energy performance indicators (EPIs) to encourage a variety of U.S. industries to use energy more efficiently. This report describes work with the corn refining industry to provide a plant-level indicator of energy efficiency for facilities that produce a variety of products--including corn starch, corn oil, animal feed, corn sweeteners, and ethanol--for the paper, food, beverage, and other industries in the United States. Consideration is given to the role that performance-based indicators play in motivating change; the steps needed to develop indicators, including interacting with an industry to secure adequate data for an indicator; and the actual application and use of an indicator when complete. How indicators are employed in the EPA's efforts to encourage industries to voluntarily …

This report summarizes the work conducted by UConn SOFC seal development team during the Phase I program and no cost extension. The work included composite seal sample fabrication, materials characterizations, leak testing, mechanical strength testing, chemical stability study and acoustic-based diagnostic methods. Materials characterization work revealed a set of attractive material properties including low bulk permeability, high electrical resistivity, good mechanical robustness. Composite seal samples made of a number of glasses and metallic fillers were tested for sealing performance under steady state and thermal cycling conditions. Mechanical testing included static strength (pull out) and interfacial fracture toughness measurements. Chemically stability study evaluated composite seal material stability after aging at 800 C for 168 hrs. Acoustic based diagnostic test was conducted to help detect and understand the micro-cracking processes during thermal cycling test. The composite seal concept was successfully demonstrated and a set of material (coating composition & fillers) were identified to have excellent thermal cycling performance.

Following our earlier study on the dynamics of low energy electron attachment to formic acid, we report the results of elastic low-energy electron collisions with formic acid. Momentum transfer and angular differential cross sections were obtained by performing fixed-nuclei calculations employing the complex Kohn variational method. We make a brief description of the technique used to account for the polar nature of this polyatomic target and compare our results with available experimental data.

The purpose of our research has been to develop and demonstrate a seismic technology that will provide the oil and gas industry a better methodology for understanding reservoir and seal architectures and for improving interpretations of hydrocarbon systems. Our research goal was to expand the valuable science of seismic stratigraphy beyond the constraints of compressional (P-P) seismic data by using all modes (P-P, P-SV, SH-SH, SV-SV, SV-P) of a seismic elastic wavefield to define depositional sequences and facies. Our objective was to demonstrate that one or more modes of an elastic wavefield may image stratal surfaces across some stratigraphic intervals that are not seen by companion wave modes and thus provide different, but equally valid, information regarding depositional sequences and sedimentary facies within that interval. We use the term elastic wavefield stratigraphy to describe the methodology we use to integrate seismic sequences and seismic facies from all modes of an elastic wavefield into a seismic interpretation. We interpreted both onshore and marine multicomponent seismic surveys to select the data examples that we use to document the principles of elastic wavefield stratigraphy. We have also used examples from published papers that illustrate some concepts better than did the multicomponent seismic data …

The third year of this program on developing embedded optical sensors for thermal barrier coatings has been devoted to two principal topics: (i) continuing the assessment of the long-term, thermal cycle stability of the Eu{sup 3+} doped 8YSZ temperature sensor coatings, and (ii) improving the fiber-optic based luminescence detector system. Following the earlier, preliminary findings, it has been found that not only is the luminescence from the sensors not affected by prolonged thermal cycling, even after 195 hours at 1425 C, but the variation in luminescence lifetime with temperature remains unchanged. As the temperature of 1425 C is much higher than present engines attain or even planned in the foreseeable future, our findings indicate that the Eu{sup 3+} doped thermal barrier coating sensors are very robust and have the potential of being stable throughout the life of coatings. Investigation of Eu{sup 3+} doped coatings prepared by plasma-spraying exhibited the same luminescence characteristics as those prepared by electron-beam evaporation. This is of major significance since thermal barrier coatings can be prepared by both process technologies. A fiber-optic based luminescence system has been constructed in which the hottest section of fiber operates to at least 1250 C.

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 …

Relatively minor perturbations to a crystal structure can in some cases result in apparently large changes in symmetry. Changes in space group or even lattice can be induced by heavy metal or halide soaking (Dauter et al, 2001), flash freezing (Skrzypczak-Jankun et al, 1996), and Se-Met substitution (Poulsen et al, 2001). Relations between various space groups and lattices can provide insight in the underlying structural causes for the symmetry or lattice transformations. Furthermore, these relations can be useful in understanding twinning and how to efficiently solve two different but related crystal structures. Although (pseudo) symmetric properties of a certain combination of unit cell parameters and a space group are immediately obvious (such as a pseudo four-fold axis if a is approximately equal to b in an orthorhombic space group), other relations (e.g. Lehtio, et al, 2005) that are less obvious might be crucial to the understanding and detection of certain idiosyncrasies of experimental data. We have developed a set of tools that allows straightforward exploration of possible metric symmetry relations given unit cell parameters and a space group. The new iotbx.explore{_}metric{_}symmetry command produces an overview of the various relations between several possible point groups for a given lattice. Methods for …

This is the final report of the FEL Design Group for the Technical Optimization Study for the FERMI{at}ELETTRA project. The FERMI{at}ELETTRA project is based on the principle of harmonic upshifting of an initial ''seed'' signal in a single pass, FEL amplifier employing multiple undulators. There are a number of FEL physics principles which underlie this approach to obtaining short wavelength output: (1) the energy modulation of the electron beam via the resonant interaction with an external laser seed (2) the use of a chromatic dispersive section to then develop a strong density modulation with large harmonic overtones (3) the production of coherent radiation by the microbunched beam in a downstream radiator. Within the context of the FERMI project, we discuss each of these elements in turn.

The objective of this project is to understand the importance of and the contribution of gas-phase and solid-phase coal constituents in the mercury oxidation reactions. The project involves both experimental and modeling efforts. The team is comprised of the University of Utah, Reaction Engineering International, and the University of Connecticut. The objective is to determine the experimental parameters of importance in the homogeneous and heterogeneous oxidation reactions; validate models; and, improve existing models. Parameters to be studied include HCl, NO{sub x}, and SO{sub 2} concentrations, ash constituents, and temperature. This report summarizes Year 3 results for the experimental and modeling tasks. Experiments have been completed on the effects of chlorine. However, the experiments with sulfur dioxide and NO, in the presence of water, suggest that the wet-chemistry analysis system, namely the impingers, is possibly giving erroneous results. Future work will investigate this further and determine the role of reactions in the impingers on the oxidation results. The solid-phase experiments have not been completed and it is anticipated that only preliminary work will be accomplished during this study.

Gas-cooled fast reactor (GFR) designs are being developed to meet Gen IV goals of sustainability, economics, safety and reliability, and proliferation resistance and physical protection as part of an International Generation IV Nuclear Energy System Research Initiative effort. Different organizations are involved in the development of a variety of GFR design concepts. The current analysis has focused on the evaluation of low-pressure drop, pin-core designs with favorable passive cooling properties. Initial evaluation of the passive cooling safety case for the GFR during depressurized decay heat removal accidents with concurrent loss of electric power have resulted in requirements for a reduction of core power density to the 100 w/cc level and a low core pressure drop of 0.5 bars. Additional design constraints and the implementation of their constraints are evaluated in this study to enhance and passive cooling properties of the reactor. Passive cooling is made easier by a flat radial distribution of the decay heat. One goal of this study was to evaluate the radial power distribution and determine to what extent it can be flattened, since the decay heat is nearly proportional to the fission power at shutdown. In line with this investigation of the radial power profile, an …

The Gas-Cooled Fast Reactor (GFR) is one of six systems selected for viability assessment in the Generation IV program. It features a closed nuclear fuel cycle, consisting of a high-temperature helium-cooled fast spectrum reactor, coupled to a direct-cycle helium turbine for electricity production. The GFR combines the advances of fast spectrum systems with those of high-temperature systems. It was clear from the very beginning that GFR design should be driven by the objective to offer a complementary approach to liquid metal cooling. On this basis, CEA and the US DOE decided to collaborate on the pre-conceptual design of a GFR. This reactor design will provide a high level of safety and full recycling of the actinides, and will also be highly proliferation resistant and economically attractive. The status of this collaborative project is that two unit sizes, 600 MWt and 2400 MWt were selected as the focus of the design and safety studies. Researchers studied fuel forms, fuel assembly/element designs, core configurations, primary and balance-of-plant layouts, and safety approaches for both of these unit sizes. Results regarding the feasibility of this GFR design are encouraging. For example, sustainability and non-proliferation goals can be met and the proposed concept has attractive …

The study of thermal decomposition in high explosive (HE) charges has been an ongoing process since the early 1900s. This work is specifically directed towards the analysis of PBX 9501. In the early 1970s, Dwight Jaeger of Los Alamos National Laboratory (LANL) developed a single-step, two-species kinetics system that was used in the development of one of the first finite element codes for thermal analyses known as EXPLO. Jaeger's research focused on unconfined spherical samples of HE charges to determine if varied heating ramps would cause detonation or deflagration. Tarver and McGuire of Lawrence Livermore National Laboratory (LLNL) followed soon after with a three-step, four-species kinetics system that was developed for confined spheres under relatively fast heating conditions. Peter Dickson et al. of LANL then introduced a kinetics system with four steps and five species that included bimolecular products to capture the effects of the endothermic phase change that the HE undergoes. The results of four experiments are examined to study the effectiveness of these kinetics systems. The experiments are: (1) The LLNL scaled thermal explosion (STEX) experiments on confined cylindrical charges with long heating ramps in the range of 90 hours. (2) The LLNL one-dimensional time to explosion (ODTX) …

Highly Compact Accelerator-Driven Subcritical Assembly for Medical and Industrial Applications