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At least 1,225 records · Page 68

The Importance of Being Inconsistent

We review the role of self-consistency in density functional theory (DFT). We apply a recent analysis to both Kohn–Sham and orbital-free DFT, as well as to partition DFT, which generalizes all aspects of standard DFT. In each case, the analysis distinguishes between errors in approximate functionals versus errors in the self-consistent density. This yields insights into the origins of many errors in DFT calculations, especially those often attributed to self-interaction or delocalization error. In many classes of problems, errors can be substantially reduced by using better densities. Finally, we review the history of these approaches, discuss many of their applications, and give simple pedagogical examples.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Assessing alcohol intake & its dose-dependent effects on liver enzymes by 24-h recall and questionnaire using NHANES 2001-2010 data

Alcohol is a significant component of the diet with dose-dependent risks and benefits. High doses of alcohol damage the liver and early symptoms of liver disease include changes in routinely assessed liver enzymes. Less is known regarding the mechanisms responsible for the benefits of moderate alcohol consumption, including their effects on the liver. The objectives of this study were to examine alcohol’s dose-dependent effects on markers of liver function (alkaline phosphatase (ALP), alanine aminotransferase (ALT), aspartate aminotransferase (AST), gamma glutamyl transferase (GGT), and bilirubin), as well as to compare the different methods of assessing alcohol intake using NHANES 2001–2010 adult data (N =24,807). Three methods were used to estimate alcohol intake from all volunteers: 24-h recall; the National Cancer Institute (NCI) method of usual intake; and a specific alcohol intake questionnaire. Mean alcohol intake by 24-h recall, NCI method and questionnaire was 41.0 ± 0.8 g/d, 10.9 ± 0.2 g/d and 11.0 ± 0.2 g/d, respectively. Alcohol consumers had significantly lower levels of ALP and higher levels of AST, GGT and bilirubin compared to non-consumers (P < 0.01) and activities of ALT, AST, and GGT increased and of ALP decreased as alcohol intake increased, regardless of intake assessment method used. The most sensitive measure of alcohol consumption was GGT. Since alcohol had a graded linear effect on several liver enzymes, including at low and moderate doses, benefits as well as risks of alcohol intake may be related to liver function. In conclusion, since the NCI method and alcohol questionnaire yielded very similar alcohol intake estimates, this study cross-validated these methods and demonstrated the robustness of the NCI method for estimating intake of irregularly consumed foods.

60 APPLIED LIFE SCIENCES↗

Comparative Critical Mass Calculations for NNL and ENDF/B-VIII.0 Zirconium Hydride Thermal Neutron Scattering Laws

Zirconium hydride (ZrH x ) is a moderator material for TRIGA reactors and historical space reactor systems, such as SNAP-10A. Thermal neutron scattering laws (TSL) for two phases of this material, δ and ε, have been previously evaluated by Naval Nuclear Laboratory (NNL) and submitted to the National Nuclear Data Center (NNDC) for inclusion in the US national ENDF/B-VIII.1 nuclear data library. In contrast to the current ENDF/B-VIII.0 TSL evaluations, which consider only a single phase, the new evaluations are derived from separate ab initio calculations for both phases and include coherent elastic effects of the zirconium sublattice. To estimate the impact of these changes to the TSL evaluation of this material, comparative critical mass calculations were performed with MC21 for homogenous mixtures of high- enriched uranium (HEU) and ZrH x in bare and water reflected sphere configurations. These calculations yield an impact on the estimated critical mass as a function of 235 U loading density with maximum differences as large as 1% - 5% for over-moderated thermal spectrum systems. Consequently, the NNL TSL evaluations are anticipated to have a small impact on criticality calculations of thermal reactor systems regardless of the material phase. Nevertheless, characteristic differences exist in the predicted thermal spectra as function of energy for the two sets of TSL evaluations, which are attributed to difference in the underlying phonon density of states of hydrogen bound in ZrH x .

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

PANTHER: Trajectory Analysis

We want to organize a body of trajectories in order to identify, search for, classify and predict behavior among objects such as aircraft and ships. Existing comparison functions such as the Fréchet distance are computationally expensive and yield counterintuitive results in some cases. We propose an approach using feature vectors whose components represent succinctly the salient information in trajectories. These features incorporate basic information such as total distance traveled and distance between start/stop points as well as geometric features related to the properties of the convex hull, trajectory curvature and general distance geometry. Additionally, these features can generally be mapped easily to behaviors of interest to humans that are searching large databases. Most of these geometric features are invariant under rigid transformation. We demonstrate the use of different subsets of these features to identify trajectories similar to an exemplar, cluster a database of several hundred thousand trajectories, predict destination and apply unsupervised machine learning algorithms.

42 ENGINEERING↗

Design of State-of-the-art Flow Cells for Energy Applications

The worldwide energy demand is increasing every day and it necessitates rational and efficient usage of renewable energy. Undoubtedly, utilization of renewable energy can address various environmental challenges. However, all current renewable energy resources (wind, solar, and hydroelectric power) are intermittent and fluctuating in their nature that raises an important question of introducing effective energy storage solutions. Utilization of redox flow cells (RFCs) has recently been recognized as a viable technology for large-scale energy storage and, hence, is well suited for integrating renewable energy and balancing electricity grids. In brief, RFC is an electrochemical storage device where energy is stored in chemical bonds, similar to a battery, but with reactants external to the cell. The state-of-the-art in flow cell technology uses an aqueous acidic electrolyte and simple metal redox couples. Thus, there is an urgent call to develop efficient (high-energy density) and low-cost RFCs to meet the efflorescent energy storage demands. To address the first challenge of achieving high-energy density, we plan to design and further modify complexes composed of bifunctional multidentate ligands and specific metal centers, capable of storing as many electrons as possible. In order to address the second challenge of reducing cost of the RFCs, we plan to use iron (Fe) metal as it regularly occupies multiple oxidation states and is the second most abundant metal in the earth’s crust that makes it an ideal metal for improved energy densities, higher potentials, and numbers of electrons per molecule while maintaining potential cost competitiveness. Density functional theory calculations considering solvation effects will be performed to yield accurate predictions of redox potentials.

25 ENERGY STORAGE↗

Maintaining Continuity of Knowledge over Spent Fuel Pools- IR Imaging

This report covers the experiments performed by Pacific Northwest National Laboratory and Oregon State University at their Testing, Research, Isotope, and General Atomic (TRIGA) test reactor. These experiments fall under a larger goal to maintain Continuity of Knowledge (CoK) over a spent fuel pool in the absence of light. During FY 17, PNNL was tasked with investigating the ex-pool solutions to this investigation. Preliminary analysis done in FY 16 resulted in the identification of IR and UV cameras as a viable option. One experiment conducted that year yield results showing that a pure IR camera would not function to image thermal objects through water due to the large absorption cross section of IR light within water. This experiment lead PNNL to investigate cameras that ranged from UV to IR in the hopes that the cameras would be able to image the objects more efficiently with cameras that ranged across these spectra. This constraint lead us to being conversations with Phoenix Engineering based out of Georgia as they have cameras that sample UV-IR and Vis – IR light spectra. The two cameras identified and eventually used for this experiment were the HAWK-216 and OWL 640 cameras. The specific QE curves of these cameras can be found in subsequent sections. The results discussed in this report pertain to the images captured at the OSU TRIGA reactor under varying power levels to see what thresholds and minimum detectable thermal output could be detected by these cameras.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Ductile-Phase Toughened Tungsten for Plasma Facing Materials (Final Report)

Tungsten (W) and W-alloys are the leading candidates for plasma-facing components in nuclear fusion reactors because of their high melting point, high temperature strength, good thermal conductivity and low sputtering yield, however, they are too brittle to serve a structural function. A variety of processing approaches were employed to fabricate ductile-phase-toughened (DPT) tungsten (W) composites, that includes consolidating elemental W powder with Cu- or WC-coated W-wires via spark plasma sintering (SPS). Laminated W-composites with Cu-foils were also fabricated by hot-pressing or brazing. Mechanical testing and analytical modeling were used to guide composite development. The fracture toughness of thin W plate or laminated W-composites was measured in three-point bending (3PB) at room temperature (RT). Crack arrest and crack bridging were observed for the laminated composites, and fracture resistance curves were successfully calculated. An analytical model of crack bridging was developed using the specimen geometry, matrix properties, and the stress-displacement function of a ductile reinforcement (“bridging law”) to calculate the fracture resistance curve (R-curve) and load-displacement curve (P-D curve) for any test specimen geometry. The code was also implemented to estimate the bridging law of an arbitrary composite using R-curve data. In another approach, commercially available liquid-phase sintered W alloys with four different compositions were characterized in terms of microstructure, tensile and fracture toughness at different specimen, size, geometry and testing temperatures. The room temperature (RT) average maximum load fracture toughness values (KIc or KJm ≈ 38 to 107 MPa√m) of WHA, containing only 3 to 10 wt.% of a NiFe-based ductile phase (DP), are ≈ 5 to 13 times higher than for monolithic W (≈ 8 MPa√m). Most RT tests show extensive stable ductile tearing (DT) at all W contents, including 97W (KJm ≈ 69 MPa√m), for small baseline bend bars (B=1.65mm, W=2B). Exceptions to DT, include RT elastic fracture at 97W observed in 3x larger specimens than the baseline specimens. However, the WHA KIc was still almost 5 times higher than that for monolithic W. The other exception to RT ductile tearing was for some of the 6 to 8x larger 95W alloy specimens that contained large ceramic initiating inclusions at the precrack front, along with lower DP%, with a KIc ≈ 59 MPa√m, compare to their stable DT KJm ≈ 82 MPa√m. Small specimen tests down to -196°C, to partially emulate irradiation hardening, also transition to elastic fracture at a temperature (-150 for 90W to -25ºC for 97W) that depends on the W content. However, even at -196°C, the KIc at 97W is ≈ 3 times that of monolithic W at RT. In contrast to classical ductile phase toughening by macrocrack bridging, WHA toughening mainly involves new mechanisms associated with arrest, blunting and bridging of numerous process zone microcracks. Later, these WHAs were used to fabricate W-WHA hybrid composites by coating elemental W powder on WHA using SPS. Three-point bend bars were fabricated and fracture toughness was tested at room temperature. Crack initiated and propagated from W-part to the WHA part for the well-bonded (interface) W-WHA composites for 90 and 92.5WHAs, however, crack arrested and diverted at/or through the interface for loosely bonded W-95/97WHAs with increasing load.

36 MATERIALS SCIENCE↗

Data-Informed Evaluation Framework for Integrated Energy Systems: Insights from Power, Process Heat, and Hydrogen Production Applications

The multi-criteria decision analysis (MCDA) framework provides a systematic evaluation of the diverse preferences and performance metrics associated with alternative solutions. This approach is advantageous over a single-criterion methodology, which are only valid under conditions that assume ceteris paribus or an "apples-to-apples" comparison. However, selecting suitable technologies for integrated energy systems (IES) can be likened to an "apples-to-oranges" comparison, given the heterogeneous factors at stake. These factors include economics and performance parameters, geological compatibility, and environmental impacts. Consequently, past research has often employed a mixture of qualitative and quantitative criteria tailored to the specific interests of each study. While the method proves effective in handling the intricate interplay of criteria, the resulting rankings and scores can vary from study to study. This inconsistency is introduced from the use of subjectively defined thresholds and weights. As a result, decision-makers frequently find it challenging to establish clear connections between specific criteria and the resulting scores, as the transformation of criteria into ordinal scores results in a substantial loss of information. To address this challenge, we introduce a data-informed IES evaluation framework that offers comprehensive, interpretable, and traceable evaluations backed by quantifiable rationale. First, we identified key IES evaluation criteria from a decade of literature, focusing on relevant IES applications in power, process heat, and hydrogen production. We leveraged state-of-the-art cost estimates from the Idaho National Laboratory (INL) and technical data from 78 reactor designs from the International Atomic Energy Agency (IAEA) and the Organization for Economic Co-operation and Development - Nuclear Energy Agency (OECD-NEA). Lastly, we established thresholds by analyzing the mean, variance, root mean square, and slope of values across alternatives, categorizing the preferences of decision-makers into distinct utility functions, such as linear, saturating, exponential, and stepwise. Our approach yielded two main outcomes: (1) it provided consistent assessments across different stakeholder groups and (2) it visualized uncertainties in the decision-making context via comprehensive sensitivity analysis. To demonstrate the impact of our framework, we conducted case studies on 6 reactor designs (AP1000, NuScale, BWRX-300, Xe-100, eVinci, iMSR) for the three applications. Our data-driven framework proved to be highly effective in addressing heterogenous uncertainties faced by varied decision-makers? preferences and IES applications, as well as cost and technical estimates of advanced reactors.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Aircraft model prototypes which have specified handling-quality time histories

Several techniques for obtaining linear constant-coefficient airplane models from specified handling-quality time histories are discussed. One technique, the pseudodata method, solves the basic problem, yields specified eigenvalues, and accommodates state-variable transfer-function zero suppression. The method is fully illustrated for a fourth-order stability-axis small-motion model with three lateral handling-quality time histories specified. The FORTRAN program which obtains and verifies the model is included and fully documented.

Johnson, S. H.↗

Aircraft model prototypes which have specified handling-quality time histories

Several techniques for obtaining linear constant-coefficient airplane models from specified handling-quality time histories are discussed. The pseudodata method solves the basic problem, yields specified eigenvalues, and accommodates state-variable transfer-function zero suppression. The algebraic equations to be solved are bilinear, at worst. The disadvantages are reduced generality and no assurance that the resulting model will be airplane like in detail. The method is fully illustrated for a fourth-order stability-axis small motion model with three lateral handling quality time histories specified. The FORTRAN program which obtains and verifies the model is included and fully documented.

Johnson, S. H.↗

Steady, Oscillatory and Unsteady, Subsonic and Supersonic Aerodynamics (SOUSSA) for complex aircraft configurations

The Green's function method and the computer program SOUSSA (Steady Oscillatory and Unsteady Subsonic and Supersonic Aerodynamics) are reviewed. The Green's function method is applied to the fully unsteady potential equation yielding an integro-differential-delay equation. This equation is approximated by a set of differential-delay equations in time using the finite element method. The Laplace transform is used to yield a matrix relating the velocity potential to the normal wash. The matrix of the generalized aerodynamic forces is obtained by premultiplying and postmultiplying the matrices relating generalized forces to the potential and the normal wash by the generalized coordinates. The program SOUSSA is compared with existing numerical results. Results indicate that the program is not only general, flexible, and easy to use, but also accurate and fast.

Morino, L.↗

Energy distributions of sputtered copper neutrals and ions

Direct quantitative analysis of surfaces by secondary ion mass spectrometry will depend on an understanding of the yield ratio of ions to neutrals. This ratio as a function of the energy of the sputtered particles has been obtained for a clean polycrystalline copper surface sputtered by 1000-3000 eV Ar(+). The energy distributions of both neutral and ionized copper were measured with a retarding potential analyzer using potential modulation differentiation and signal averaging. The maximum for both distributions is identical and occurs near 2.5 eV. The energy distributions of neutrals is more sharply peaked than that of the ions, presumably as a consequence of more efficient nutralization of slow escaping ions by the mobile electrons of copper. The ion-neutral ratio is compared with results from various ionization models.

Lundquist, T. R.↗

Detection of soft X-rays with NEA III-V photocathodes

A description is presented of the results of tests on an X-ray photomultiplier containing a negative electron affinity (NEA) photocathode. This device makes it possible to investigate the response of the NEA photocathode to X-rays of various energies. The obtained data provide a basis for the determination of the photoelectron yield and energy resolution of the considered photocathode as a function of energy in the range from 0.8 to 3 keV. The investigation demonstrates the feasibility of using an NEA III-V photocathode for the detection of soft X-rays.

Bardas, D.↗

Line spread instrumentation for propagation measurements

A line spread device capable of yielding direct measure of a laser beam's line spread function (LSF) was developed and employed in propagation tests conducted in a wind tunnel to examine optimal acoustical suppression techniques for laser cavities exposed to simulated aircraft aerodynamic environments. Measurements were made on various aerodynamic fences and cavity air injection techniques that effect the LSF of a propagating laser. Using the quiescent tunnel as a control, the relative effect of each technique on laser beam quality was determined. The optical instrument employed enabled the comparison of relative beam intensity for each fence or mass injection. It was found that fence height had little effect on beam quality but fence porosity had a marked effect, i.e., 58% porosity alleviated cavity resonance and degraded the beam the least. Mass injection had little effect on the beam LSF. The use of a direct LSF measuring device proved to be a viable means of determining aerodynamic seeing qualities of flow fields.

Bailey, W. H., Jr.↗

Combustion of solid carbon rods in zero and normal gravity

In order to investigate the mechanism of carbon combustion, normal and zero gravity experiments were conducted in which spectroscopic carbon rods were resistance ignited and burned in an oxygen environment. Direct mass spectrometric sampling was used in the normal gravity tests to measure gas phase concentrations. The gas sampling probe was positioned near the circumference of the horizontally mounted carbon rods, either at the top or at angles of 45 or 90 deg from the top, and yielded concentration profiles of CO2, CO, and O2 as a function of distance from the carbon surface. The experimental concentrations were compared to those predicted by a stagnant film model. Zero gravity droptower tests were conducted in order to assess the effect of convection on the normal gravity combustion process. The ratio of flame diameter to rod diameter as a function of time for oxygen pressures of 5, 10, 15, and 20 psia was obtained for three different diameter rods. It was found that this ratio was inversely proportional to both the oxygen pressure and the rod diameter.

Spuckler, C. M.↗

Beam forming networks for mm-wave satellite communications

Technology features of a beam forming network (BFN) employing ferrite devices to provide multiple beam antenna pattern control for satellites used in telecommunications are described. The BFN produces the phase and amplitude distribution for each horn in an antenna array, with the number of horns in the array being equal to the number of outputs in the BFN. One configuration involves microwave switches and permits illumination of a single feed horn at a time using ferrite latching circulators that function by reversing the circulation direction. A more flexible version, yielding a variable amplitude distribution across the feed horn array to accommodate changing traffic patterns or serving a TDMA system, includes the capability of forming nulls in the system with a variable phase shifter in the input ports. The antenna scan angles in phased arrays can be limited to 8 deg from center. Acceptable insertion losses have been demonstrated in BFN with hundreds of ports and switching rates as high as 10 kHz.

Sharon, T. E.↗

Steady, periodic, and aperiodic atmospheric flows

Atmospheric weather patterns usually occur on scales of a 1000 km or 5000 km and greater, and quasisteady situations can be caused by the appearance of high pressure, blocking zones. Attention is given to the wave-wave interactions and their effects on atmospheric flows on the large scale. The discussion is performed with the beta-plane model for a spherical geometry and a large number of degrees of freedom. The barotropic potential vorticity equation is defined, and discretization of the topography of the sphere results in a spectral truncation with 25 components. The solutions are generated as a function of a forcing and a dissipative parameter. The model yields steady, periodic, and aperiodic solutions, which are shown to be analogous to zonal and blocked atmospheric flows.

Legras, B.↗

Evaluation of the Radiometric Integrity of LANDSAT-4 Thematic Mapper Band 6 Data

An approach for experimentally evaluating the radiometric calibration of the LANDSAT-4 band 6 data is described which draws on a method used to radiometrically calibrate the HCMR data which involved underflying the satellite with an infrared line scanner. By extending this technology to higher altitudes experimental radiance data suitable for radiometric calibration of the TM band 6 sensor can be generated. Repetition of this experiment can permit evaluation of long term drift in the sensor and provide a data base for evaluating atmospheric propagation models for radiation transfer. To date, efforts were concentrated on modifying the infrared line scanner to match the spectral response of the TM band 6 sensor. In addition, the LOWTRAN code corresponding to a satellite overpass of September 1982 was run to yield a plot of transmission and path radiance as a function of altitude.

Schott, J. R.↗