We present a performance model to analyze a parallel sparseLU factorization algorithm on modern cached-based, high-end parallelarchitectures. Our model characterizes the algorithmic behavior bytakingaccount the underlying processor speed, memory system performance, aswell as the interconnect speed. The model is validated using theSuperLU_DIST linear system solver, the sparse matrices from realapplications, and an IBM POWER3 parallel machine. Our modelingmethodology can be easily adapted to study performance of other types ofsparse factorizations, such as Cholesky or QR.

In heated tunnels such as those designated for emplacementof radioactive waste at Yucca Mountain, axial temperature gradients maycause natural convection processes that can significantly influence themoisture conditions in the tunnels and in the surrounding fractured rock.Large-scale convection cells would provide an effective mechanism foraxial vapor transport, driving moisture out of the formation away fromthe heated tunnel section into cool end sections (where no waste isemplaced). To study such processes, we have developed and applied anenhanced version of TOUGH2 (Pruess et al., 1999) adding a new module thatsolves for natural convection in open cavities. The new TOUGH2 simulatorsimultaneously handles (1) the flow and energy transport processes in thefractured rock; (2) the flow and energy transport processes in thecavity; and (3) the heat and mass exchange at the rock-cavity interface.The new module is applied to simulate the future thermal-hydrological(TH) conditions within and near a representative waste emplacement tunnelat Yucca Mountain. Particular focus is on the potential for condensationalong the emplacement section, a possible result of heat outputdifferences between individual waste packages.

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Energetic materials are unique for having a strong exothermic reactivity, which has made them desirable for both military and commercial applications. Energetic materials are commonly divided into high explosives, propellants, and pyrotechnics. We will focus on high explosive (HE) materials here, although there is a great deal of commonality between the classes of energetic materials. Although the history of HE materials is long, their condensed-phase properties are poorly understood. Understanding the condensed-phase properties of HE materials is important for determining stability and performance. Information regarding HE material properties (for example, the physical, chemical, and mechanical behaviors of the constituents in plastic-bonded explosive, or PBX, formulations) is necessary for efficiently building the next generation of explosives as the quest for more powerful energetic materials (in terms of energy per volume) moves forward. In modeling HE materials there is a need to better understand the physical, chemical, and mechanical behaviors from fundamental theoretical principles. Among the quantities of interest in plastic-bonded explosives (PBXs), for example, are thermodynamic stabilities, reaction kinetics, equilibrium transport coefficients, mechanical moduli, and interfacial properties between HE materials and the polymeric binders. These properties are needed (as functions of stress state and temperature) for the development of improved micro-mechanical …

We have developed a high-speed system for collecting x-ray fluorescence microprobe data, based on ASICs developed at BNL and high-speed processors developed by CSIRO. The system can collect fluorescence data in a continuous raster scan mode, and present elemental images in real time using Ryan's Dynamic Analysis algorithm. We will present results from a 32-element prototype array illustrating the concept. The final instrument will have 384 elements arranged in a square array around a central hole.

Germanium, element No.32, was discovered in 1886 by Clemens Winkler. Its first broad application was in the form of point contact Schottky diodes for radar reception during WWII. The addition of a closely spaced second contact led to the first all-solid-state electronic amplifier device, the transistor. The relatively low bandgap, the lack of a stable oxide and large surface state densities relegated germanium to the number 2 position behind silicon. The discovery of the lithium drift process, which made possible the formation of p-i-n diodes with fully depletable i-regions several centimeters thick, led germanium to new prominence as the premier gamma-ray detector. The development of ultra-pure germanium yielded highly stable detectors which have remained unsurpassed in their performance. New acceptors and donors were discovered and the electrically active role of hydrogen was clearly established several years before similar findings in silicon. Lightly doped germanium has found applications as far infrared detectors and heavily Neutron Transmutation Doped (NTD) germanium is used in thermistor devices operating at a few milliKelvin. Recently germanium has been rediscovered by the silicon device community because of its superior electron and hole mobility and its ability to induce strains when alloyed with silicon. Germanium is again a …

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A general problem when fitting EXAFS data is determining whether particular parameters are statistically significant. The F-test is an excellent way of determining relevancy in EXAFS because it only relies on the ratio of the fit residual of two possible models, and therefore the data errors approximately cancel. Although this test is widely used in crystallography (there, it is often called a 'Hamilton test') and has been properly applied to EXAFS data in the past, it is very rarely applied in EXAFS analysis. We have implemented a variation of the F-test adapted for EXAFS data analysis in the RSXAP analysis package, and demonstrate its applicability with a few examples, including determining whether a particular scattering shell is warranted, and differentiating between two possible species or two possible structures in a given shell.

Room temperature cavitation tests of vacuum annealed type 316LN stainless steel were performed in pure Hg and in Hg with various amounts of metallic solute to evaluate potential mitigation of erosion/wastage. Tests were performed using an ultrasonic vibratory horn with specimens attached at the tip. All of the solutes examined, which included 5 wt% In, 10 wt% In, 4.4 wt% Cd, 2 wt% Ga, and a mixture that included 1 wt% each of Pb, Sn, and Zn, were found to increase cavitation-erosion as measured by increased weight loss and/or surface profile development compared to exposures for the same conditions in pure Hg. Qualitatively, each solute appeared to increase the post-test wetting tenacity of the Hg solutions and render the Hg mixture susceptible to manipulation of droplet shape.

InN nanorods were grown on a, c-, and r-plane of sapphire and also on Si (111) and GaN (0001) by non-catalytic, template-free hydride metal-organic vapor phase epitaxy and studied by transmission electron microscopy, electron energy loss (EELS) and photoluminescence (PL) at room temperature. These nanocrystals have different shapes and different faceting depending on the substrate used and their crystallographic orientation. EELS measurements have confirmed the high purity of these crystals. The observed PL peak was in the range of 0.9-0.95 eV. The strongest PL intensity was observed for the nanocrystals with the larger diameters.

Enclosed is the report summarizing the metals analysis results at the Contained Firing Facility (CFF), during SQTS 01 - 05. This metals analysis includes evaluation of a bulk dust and surface swipe sampling protocol during the testing series that obtained samples at 3 primary locations in the CFF chamber area. The sampling protocol for each of the bulk dust samples involves an assessment of the concentration for 20 different metals, the oxidation state of selected metals, a particle size selective analysis, and morphological information. In addition, surface swipes were taken during SQTS 05 on the equipment and personnel door frames to indicate the characteristics of airborne metals due to leakage past the gasket seals. The bulk dust metals analysis indicates a nearly complete conversion of the aluminum casing to an oxide form with an even split between spherical and non-spherical morphology. Size selective analysis shows 83% of the particulates are in the inhalable size range of less than 100 microns and 46% are in the respirable range of less than 10 microns. Combining metals analysis and leakage results indicate the potential for a problematic personal exposure to metals external to the chamber unless modifications are made. Please feel free to …

Careful thermometric analysis (TMA) on powders of micron-sized triamino-trinitrobenzene (TATB) crystallites are shown to display irreversible growth in volume when subjected to repeated cycles of heating and cooling. Such behavior is counter-intuitive to typical materials response to simulated annealing cycles in atomic-scale molecular dynamics. However, through coarse-grained simulations using a mesoscale Hamiltonian we quantitatively reproduce irreversible growth behavior in such powdered material. We demonstrate that irreversible growth happens only in the presence of intrinsic crystalline anisotropy, and is mediated by particles much smaller than the average crystallite size.

Nanophase metallic materials show a maximum in strength as grain size decreases to the nano scale, indicating a break down of the Hall-Petch relation. Grain boundary sliding, as a possible accommodation mechanisms, is often the picture that explain computer simulations results and real experiments. In a recent paper, Bringa et al. Science 309, 1838 (2005), we report on the observation of an ultra-hard behavior in nanophase Cu under shock loading, explained in terms of a reduction of grain boundary sliding under the influence of the shock pressure. In this work we perform a detailed study of the effects of hydrostatic pressure on nanophase Cu plasticity and find that it can be understood in terms of pressure dependent grain boundary sliding controlled by a Mohr-Coulomb law.

Despite declining production rates, existing reservoirs in the United States contain vast volumes of remaining oil that is not being effectively recovered. This oil resource constitutes a huge target for the development and application of modern, cost-effective technologies for producing oil. Chief among the barriers to the recovery of this oil are the high costs of designing and implementing conventional advanced recovery technologies in these mature, in many cases pressure-depleted, reservoirs. An additional, increasingly significant barrier is the lack of vital technical expertise necessary for the application of these technologies. This lack of expertise is especially notable among the small operators and independents that operate many of these mature, yet oil-rich, reservoirs. We addressed these barriers to more effective oil recovery by developing, testing, applying, and documenting an innovative technology that can be used by even the smallest operator to significantly increase the flow of oil from mature U.S. reservoirs. The Bureau of Economic Geology and Goldrus Producing Company assembled a multidisciplinary team of geoscientists and engineers to evaluate the applicability of high-pressure air injection (HPAI) in revitalizing a nearly abandoned carbonate reservoir in the Permian Basin of West Texas. The Permian Basin, the largest oil-bearing basin in North America, …

High-quality electron beams with up to 1 GeV energy havebeen generated by a laser-driven plasma-based accelerator by guiding a 40TW peak power laser pulse in a 3.3 cm long gas-filled capillary dischargewaveguide.

Rising atmospheric concentrations of CO2, and their role inglobal warming, have prompted efforts to reduce emissions of CO2 fromburning of fossil fuels. An attractive mitigation option underconsideration in many countries is the injection of CO2 from stationarysources, such as fossil-fueled power plants, into deep, stable geologicformations, where it would be stored and kept out of the atmosphere fortime periods of hundreds to thousands of years or more. Potentialgeologic storage reservoirs include depleted or depleting oil and gasreservoirs, unmineable coal seams, and saline formations. While oil andgas reservoirs may provide some attractive early targets for CO2 storage,estimates for geographic regions worldwide have suggested that onlysaline formations would provide sufficient storage capacity tosubstantially impact atmospheric releases. This paper will focus on CO2storage in saline formations.Injection of CO2 into a saline aquifer willgive rise to immiscible displacement of brine by the advancing CO2. Thelower viscosity of CO2 relative to aqueous fluids provides a potentialfor hydrodynamic instabilities during the displacement process. Attypical subsurface conditions of temperature and pressure, CO2 is lessdense than aqueous fluids and is subject to upward buoyancy force inenvironments where pressures are controlled by an ambient aqueous phase.Thus CO2 would tend to rise towards the top of a permeable formation andaccumulate …

The COBRA-IE computer code is a thermal-hydraulic subchannel analysis program capable of simulating phenomena present in both PWRs and BWRs. As part of ongoing COBRA-IE assessment efforts, the code has been evaluated against experimental data from the NUPEC BWR Full-Size Fine-Mesh Bundle Tests (BFBT). The BFBT experiments utilized an 8 x 8 rod bundle to simulate BWR operating conditions and power profiles, providing an excellent database for investigation of the capabilities of the code. Benchmarks performed included steady-state and transient void distribution, single-phase and two-phase pressure drop, and steady-state and transient critical power measurements. COBRA-IE effectively captured the trends seen in the experimental data with acceptable prediction error. Future sensitivity studies are planned to investigate the effects of enabling and/or modifying optional code models dealing with void drift, turbulent mixing, rewetting, and CHF.

Membranes on solid supports offer an ideal format for imaging. Secondary ion mass spectrometry (SIMS) can be used to obtain composition information on membrane-associated components. Using the NanoSIMS50, images of composition variations in membrane domains can be obtained with a lateral resolution better than 100 nm. By suitable calibration, these variations in composition can be translated into a quantitative analysis of the membrane composition. Progress towards imaging small phase-separated lipid domains, membrane-associated proteins and natural biological membranes will be described.

Laboratory tests were conducted with a lanthanide borosilicate (LaBS) glass made with Frit B and added PuO2 (the glass is referred to herein as Pu LaBS-B glass) to measure the dependence of the glass dissolution rate on pH and temperature. These results are compared with the dependencies used in the Defense HLW Glass Degradation Model that was developed to account for HLW glasses in total system performance assessment (TSPA) calculations for the Yucca Mountain repository to determine if that model can also be used to represent the release of radionuclides from disposed Pu LaBS glass by using either the same parameter values that are used for HLW glasses or parameter values specific for Pu LaBS glass. Tests were conducted by immersing monolithic specimens of Pu LaBS-B glass in six solutions that imposed pH values between about pH 3.5 and pH 11, and then measuring the amounts of glass components released into solution. Tests were conducted at 40, 70, and 90 C for 1, 2, 3, 4, and 5 days at low glass-surface-area-to-solution volume ratios. As intended, these test conditions maintained sufficiently dilute solutions that the impacts of solution feedback effects on the dissolution rates were negligible in most tests. The …

Experiments are described which examine the transport and deposition of carbon entering the main plasma scrape-off layer in DIII-D. {sup 13}CH{sub 4} was injected from a toroidally symmetric source into the crown of lower single-null detached ELMy H-mode plasmas. {sup 13}C deposition, mapped by nuclear reaction analysis of tiles, was high at the inner divertor but absent at the outer divertor, as found previously for low density L-mode plasmas. This asymmetry indicates that ionized carbon is swept towards the inner divertor by a fast flow in the scrape-off layer. In the private flux region between inner and outer strike points, carbon deposition was low for L-mode but high for the H-mode plasmas. OEDGE modeling reproduces observed deposition patterns and indicates that neutral carbon dominates deposition in the divertor from detached H-mode plasmas.

A fundamental filtration study was started to investigate the separation of Fischer-Tropsch Synthesis (FTS) liquids from iron-based catalyst particles. Slurry-phase FTS in slurry bubble column reactor systems is the preferred mode of operation since the reaction is highly exothermic. Consequently, heavy wax products in one approach may be separated from catalyst particles before being removed from the reactor system. Achieving an efficient wax product separation from iron-based catalysts is one of the most challenging technical problems associated with slurry-phase iron-based FTS and is a key factor for optimizing operating costs. The separation problem is further compounded by attrition of iron catalyst particles and the formation of ultra-fine particles.

Actinide metallurgy, crystallography, physics, and chemistry are of great interest due to the unique behavior of the 5f states that dominate the electronic structure. The 5f states produce a wide range of fascinating behaviors in the actinide materials. from superconductivity to exotic magnetism. Accordingly, they are of great interest, but are difficult to work with. Transmission electron microscopy (TEM) can overcome many of the problems of working with actinide materials and can be used to interrogate the atomic and electronic structure of actinide materials. We will cover our capabilities at LLNL: Sample preparation; TEM techniques; and in situ capabilities.

Lithium coatings on the graphite plasma facing components (PFCs) in NSTX are being investigated as a tool for density profile control and reducing the recycling of hydrogen isotopes. Repeated lithium pellet injection into Center Stack Limited and Lower Single Null Ohmic Helium Discharges were used to coat graphite surfaces that had been pre-conditioned with Ohmic Helium Discharges of the same shape to reduce their contribution to hydrogen isotope recycling. The following deuterium NBI reference discharges exhibited a reduction in density by a factor of about 3 for limited and 2 for diverted plasmas respectively, and peaked density profiles. Recently, a lithium evaporator has been used to apply thin coatings on conditioned and unconditioned PFCs. Effects on the plasma density and the impurities were obtained by pre-conditioning the PFCs with ohmic helium discharges, and performing the first deuterium NBI discharge as soon as possible after applying the lithium coating.

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