The cladding on light water reactor (LWR) fuel rods provides a stable enclosure for fuel pellets and serves as a first barrier against fission product release. Consequently, it is important to design fuel to prevent cladding failure due to mechanical interactions with fuel pellets. Cladding stresses can be effectively limited by controlling power increase rates. However, it has been shown that local geometric irregularities caused by manufacturing defects known as missing pellet surfaces (MPS) in fuel pellets can lead to elevated cladding stresses that are sufficiently high to cause cladding failure. Accurate modeling of these defects can help prevent these types of failures. Nuclear fuel performance codes commonly use a 1.5D (axisymmetric, axially-stacked, one-dimensional radial) or 2D axisymmetric representation of the fuel rod. To study the effects of MPS defects, results from 1.5D or 2D fuel performance analyses are typically mapped to thermo-mechanical models that consist of a 2D plane-strain slice or a full 3D representation of the geometry of the pellet and clad in the region of the defect. The BISON fuel performance code developed at Idaho National Laboratory employs either a 2D axisymmetric or 3D representation of the full fuel rod. This allows for a computational model of …

The 56 MHz SRF Quarter-Wave Resonator (QWR) is designed for RHIC as a storage cavity to improve the collider performance. 2D multipacting simulation has been done for the cavity alone. Ripples were added to the outer body of the cavity for multipacting suppression based on the simulation findings. During operation, there will be four higher order mode (HOM) couplers. All of these components will be exposed to high RF fields. In this paper we compare 2D and 3D codes simulation results for multipacting in the cavity. We also report 3D simulation results for multipacting simulation at the couplers.

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The objective of this report is to document the findings from proof-of-concept testing performed by the Savannah River National Laboratory (SRNL) R&D Engineering and Visible Assets, Inc. for the DOE Packaging Certification Program (PCP) to determine if RuBee (IEEE 1902.1) tags and readers could be used to provide a communication link from within a drum-style DOE certified Type B radioactive materials packaging. A Model 9977 Type B Packaging was used to test the read/write capability and range performance of a RuBee tag and reader. Testing was performed with the RuBee tags placed in various locations inside the packaging including inside the drum on the outside of the lid of the containment vessel and also inside of the containment vessel. This report documents the test methods and results. A path forward will also be recommended.

The objective of this report is to document the findings from a series of proof-of-concept tests performed by Savannah River National Laboratory (SRNL) R and D Engineering, for the DOE Packaging Certification Program to determine if a viable radio link could be established from within the stainless steel confines of several drum-style DOE certified Type B radioactive materials packagings. Two in-hand, off-the-shelf radio systems were tested. The first system was a Wi-Fi Librestream Onsight{trademark} camera with a Fortress ES820 Access Point and the second was the On-Ramp Wireless Ultra-Link Processing{trademark} (ULP) radio system. These radio systems were tested within the Model 9975 and 9978 Type B packagings at the SRNL. This report documents the test methods and results. A path forward will also be recommended.

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The exact treatment of nuclei starting from the constituent nucleons and the fundamental interactions among them has been a long-standing goal in nuclear physics. In addition to the complex nature of nuclear forces, one faces the quantum-mechanical many-nucleon problem governed by an interplay between bound and continuum states. In recent years, significant progress has been made in ab initio nuclear structure and reaction calculations based on input from QCD employing Hamiltonians constructed within chiral effective field theory. In this contribution, we present one of such promising techniques capable of describing simultaneously both bound and scattering states in light nuclei. By combining the resonating-group method (RGM) with the ab initio no-core shell model (NCSM), we complement a microscopic cluster approach with the use of realistic interactions and a microscopic and consistent description of the clusters. We discuss applications to light nuclei scattering, radiative capture and fusion reactions.

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Density-functional formalism is applied to study the ground state properties of {gamma}-U-Zr and {gamma}-U-Mo solid solutions. Calculated heats of formation are compared with CALPHAD assessments. We discuss how the heat of formation in both alloys correlates with the charge transfer between the alloy components. The decomposition curves for {gamma}-based U-Zr and U-Mo solid solutions are derived from Ising-type Monte Carlo simulations. We explore the idea of stabilization of the {delta}-UZr{sub 2} compound against the {alpha}-Zr (hcp) structure due to increase of Zr d-band occupancy by the addition of U to Zr. We discuss how the specific behavior of the electronic density of states in the vicinity of the Fermi level promotes the stabilization of the U{sub 2}Mo compound. The mechanism of possible Am redistribution in the U-Zr and U-Mo fuels is also discussed.

By combining density functional theory and lattice phonon dynamics, the thermodynamic properties of CO2 absorption/desorption reactions with dehydrated potassium carbonates through K2CO3·1.5H2O + CO2 = 2KHCO3 + 0.5H2O(g) are analyzed. The energy change and the chemical potential of this reaction have been calculated and used to evaluate its thermodynamic properties and phase transitions. The results indicate that the K2CO3·1.5H2O can only be applied for postcombustion CO2 capture technology at temperatures lower than its phase transition temperature, which depends on the CO2 pressure and the steam pressure with the best range being PH2O ≤ 1.0 bar. Above the phase transition temperature, the sorbent will be regenerated into anhydrous K2CO3. If the steam pressure PH2O is much greater than 1.0 bar, it is possible to use the K2CO3·1.5H2O sorbent for precombustion CO2 capture technology. Compared to anhydrous K2CO3, K2CO3·1.5H2O requires less energy for regeneration.

This report documents the objectives, technical approach, and progress made through FY 2012 on a project initiated in FY 2006 to help address uncertainties related to the rates of hydrolysis in groundwater for carbon tetrachloride (CT) and chloroform (CF). The project also sought to explore the possible effects of contact with minerals and sediment (i.e., heterogeneous hydrolysis) on these rates. We conducted 114 hydrolysis rate experiments in sealed vessels across a temperature range of 20-93 °C for periods as long as 6 years, and used the Arrhenius equation to estimate activation energies and calculate half-lives for typical Hanford groundwater conditions (temperature of 16 °C and pH of 7.75). We calculated a half-life of 630 years for hydrolysis for CT under these conditions and found that CT hydrolysis was unaffected by contact with sterilized, oxidized minerals or Hanford sediment within the sensitivity of our experiments. In contrast to CT, hydrolysis of CF was generally slower and very sensitive to pH due to the presence of both neutral and base-catalyzed hydrolysis pathways. We calculated a half-life of 3400 years for hydrolysis of CF in homogeneous solution at 16 °C and pH 7.75. Experiments in suspensions of Hanford sediment or smectite, the dominant …

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A bounded plasma where the hot electrons impacting the walls produce more than one secondary on average is studied via particle-in-cell simulation. It is found that no classical Debye sheath or space-charge limited sheath exists. Ions are not drawn to the walls and electrons are not repelled. Hence the unconfined plasma electrons travel unobstructed to the walls, causing extreme particle and energy fluxes. Each wall has a positive charge, forming a small potential barrier or "inverse sheath" that pulls some secondaries back to the wall to maintain the zero current condition.

We report a method to determine the quantum detection efficiency and the absorbing layers on a front-illuminated charge-coupled device (CCD). The CCD under study, as part of a crystal spectrometer, measures intense continuum x-ray emission from a picosecond laser-produced plasma and spectrally resolves the Si K-edge x-ray absorption fine structure features due to the electrode gate structure of the device. The CCD response across the Si K-edge shows a large discontinuity as well as a number of oscillations that are identified individually and uniquely from Si, SiO{sub 2}, and Si{sub 3}N{sub 4} layers. From the spectral analysis of the structure and K-edge discontinuity, the active layer thickness and the different absorbing layers thickness can be determined precisely. A precise CCD detection model from 0.2-10 keV can be deduced from this highly sensitive technique.

As we pursue efforts to lower the capital and installation costs of parabolic trough solar collectors, it is essential to maintain high optical performance. While there are many optical tools available to measure the reflector slope errors of parabolic trough solar collectors, there are few tools to measure the absorber alignment. A new method is presented here to measure the absorber alignment in two dimensions to within 0.5 cm. The absorber alignment is measured using a digital camera and four photogrammetric targets. Physical contact with the receiver absorber or glass is not necessary. The alignment of the absorber is measured along its full length so that sagging of the absorber can be quantified with this technique. The resulting absorber alignment measurement provides critical information required to accurately determine the intercept factor of a collector.

For this study, hydrogen getter materials (Zircaloy-4 and pure zirconium) that have a high affinity for hydrogen (and low overpressure) have been investigated to determine the hydrogen equilibrium pressure on Zircaloy-4 and pure zirconium. These materials, as with most getter materials, offered significant challenges to overcome given the low hydrogen equilibrium pressure for the temperature range of interest. Hydrogen-zirconium data exists for pure zirconium at 500 C and the corresponding hydrogen overpressure is roughly 0.01 torr. This manuscript presents the results of the equilibrium pressures for the absorption and desorption of hydrogen on zirconium materials at temperatures ranging from 400 C to 600 C. The equilibrium pressures in this temperature region range from 150 mtorr at 600 C to less than 0.1 mtorr at 400 C. It has been shown that the Zircaloy-4 and zirconium samples are extremely prone to surface oxidation prior to and during heating. This oxidation precludes the hydrogen uptake, and therefore samples must be heated under a minimum vacuum of 5 x 10{sup -6} torr. In addition, the Zircaloy-4 samples should be heated at a sufficiently low rate to maintain the system pressure below 0.5 mtorr since an increase in pressure above 0.5 mtorr could possibly …

It is known that reduced sulfur compounds (such as thiocyanate and thiosulfate) can accelerate active corrosion of austenitic stainless steel in acid solutions, but before we started this project the mechanism of acceleration was largely unclear. This work combined electrochemical measurements and analysis using scanning electron microscopy (SEM) and X-ray photo-electron spectroscopy (XPS), which provided a comprehensive understanding of the catalytic effect of reduced sulfur species on the active corrosion of stainless steel. Both the behavior of the pure elements and the steel were studied and the work focused on the interaction between the pure elements of the steel, which is the least understood area. Upon completion of this work, several aspects are now much clearer. The main results from this work can be summarized as follows: The presence of low concentrations (around 0.1 mM) of thiocyanate or tetrathionate in dilute sulfuric acid greatly accelerates the anodic dissolution of chromium and nickel, but has an even stronger effect on stainless steels (iron-chromium-nickel alloys). Electrochemical measurements and surface analyses are in agreement with the suggestion that accelerated dissolution really results from suppressed passivation. Even well below the passivation potential, the electrochemical signature of passivation is evident in the electrode impedance; the …

Nanomanufacturing offers an opportunity to create domestic jobs and facilitate economic growth. In response to this need, U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy issued a Research Call to develop nanomanufacturing capabilities at the National Laboratories. High performance catalysts represent a unique opportunity to deploy nanomanufacturing technologies. Re-refining of used lube oil offers an opportunity to create manufacturing jobs and decrease dependence on imported petroleum. Improved catalysts are required to produce a better quality product, decrease environmental impact, extend catalyst life, and improve overall economics of lube oil re-refining. Argonne National Laboratory (Argonne) in cooperation with Universal Lubricants, Inc. (ULI) and Chemical Engineering Partners (CEP) have carried out a Cooperative Research and Development Agreement (CRADA) to prepare nanostructured hydrotreating catalysts using atomic layer deposition (ALD) to exhibit superior performance for the re-refining of used lube oil. We investigated the upgrading of recycled lube oil by hydrogenation using commercial, synthetically-modified commercial catalysts, and synthesized catalysts. A down-flow (trickle bed) catalytic unit was used for the hydrogenation experiments. In addition to carrying out elemental analyses of the various feed and product fractions, characterization was undertaken using H{sup 1} and C{sup 13} NMR. Initially commercial were evaluated. Second these …

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We describe how to apply the recently developed pole expansion plus selected inversion (PEpSI) technique to Kohn-Sham density function theory (DFT) electronic structure calculations that are based on atomic orbital discretization. We give analytic expressions for evaluating charge density, total energy, Helmholtz free energy and atomic forces without using the eigenvalues and eigenvectors of the Kohn-Sham Hamiltonian. We also show how to update the chemical potential without using Kohn-Sham eigenvalues. The advantage of using PEpSI is that it has a much lower computational complexity than that associated with the matrix diagonalization procedure. We demonstrate the performance gain by comparing the timing of PEpSI with that of diagonalization on insulating and metallic nanotubes. For these quasi-1D systems, the complexity of PEpSI is linear with respect to the number of atoms. This linear scaling can be observed in our computational experiments when the number of atoms in a nanotube is larger than a few hundreds. Both the wall clock time and the memory requirement of PEpSI is modest. This makes it even possible to perform Kohn-Sham DFT calculations for 10,000-atom nanotubes on a single processor. We also show that the use of PEpSI does not lead to loss of accuracy required in …

This brochure describes NREL's algal biofuels research capabilities and partnership opportunities.

The Department of Energy's Vehicle Technology Program has launched the Computer-Aided Engineering for Automotive Batteries (CAEBAT) project to work with national labs, industry and software venders to develop sophisticated software. As coordinator, NREL has teamed with a number of companies to help improve and accelerate battery design and production. This presentation provides an overview of CAEBAT, including its predictive computer simulation of Li-ion batteries known as the Multi-Scale Multi-Dimensional (MSMD) model framework. MSMD's modular, flexible architecture connects the physics of battery charge/discharge processes, thermal control, safety and reliability in a computationally efficient manner. This allows independent development of submodels at the cell and pack levels.

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