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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 19 records

Three-dimensional grain mapping of open-cell metallic foam by integrating synthetic data with experimental data from high-energy X-ray diffraction microscopy

Highlights: • High-energy X-ray measurements are made for ligaments of an open-cell aluminum foam. • Grain centroids and orientations are measured using high-energy X-ray diffraction. • 3D grain map is virtually reconstructed by integrating measured and synthetic data. - Abstract: The complex mechanical response of open-cell foams depends strongly on the hierarchy of length scales inherent in them, from engineering-part scale to the ligament scale through the grain scale down to the crystal-lattice scale. A first step toward understanding and predicting the coordinated mechanical response across length scales requires characterizing the open-cell foam structure in three dimensions at relevant scales. Here, we present an initial attempt to digitally represent a physically-realized aluminum alloy foam in terms of both its geometry/topology as well as its underlying crystallographic orientations by integrating several advanced techniques. Specifically, we use a combination of X-ray computed tomography and X-ray diffraction microscopy in conjunction with synthetic grain mapping. Experimental investigation of the foam shows relatively large grain sizes with respect to the ligament length scale, implying that competing mechanics at different length scales (i.e. grain scale vs. ligament scale) will need to be fully incorporated to understand the mechanical behavior of the foam. The integration of non-destructive measurement techniques with synthetic-data generation provides a path toward realistic modeling of bulk samples of open-cell metal foam resolved at the scale of individual grains.

36 MATERIALS SCIENCE↗

Distributed Workflows for Modeling Experimental Data

Modeling helps explain the fundamental physics hidden behind experimental data. In the case of material modeling, running one simulation rarely results in output that reproduces the experimental data. Often one or more of the force field parameters are not precisely known and must be optimized for the output to match that of the experiment. Since the simulations require high performance computing (HPC) resources and there are usually many simulations to run, a workflow is very useful to prevent errors and assure that the simulations are identical except for the parameters that need to be varied. These workflows are usually distributed because the simulations require HPC, but the optimization and steps to compare the simulation results and experimental data are done on a local workstation. We will present results from force field refinement of data collected at the Spallation Neutron Source using Kepler, Pegasus, and Beam workflows and discuss what we have learned from using these workflows.

Lynch, Vickie E.↗

The evaluation of experimental data in fast range for n + 56 Fe(n,inl)

Iron is one of the five materials selected for evaluation within the pilot international evaluation project CIELO. Analysis of experimental data for n+ 56 Fe reaction is the basis for constraining theoretical calculations and eventual creation of the evaluated file. The detail analysis was performed for inelastic cross sections of neutron induced reactions with 56 Fe in the fast range up to 20 MeV where there are significant differences among the main evaluated libraries, mainly caused by the different inelastic scattering cross section measurements. Gamma-ray production cross sections provide a way to gain experimental information about the inelastic cross section. Large discrepancies between experimental data for the 847-keV gamma ray produced in the 56 Fe(n,n 1 'γ) reaction were analyzed. In addition, experimental data for elastic scattering cross section between 9.41~11 MeV were used to deduce the inelastic cross section from the unitarity constrain.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

The Need for Precise and Well-documented Experimental Data on Prompt Fission Neutron Spectra from Neutron-induced Fission of {sup 239}Pu

The spectrum of neutrons emitted promptly after {sup 239}Pu(n,f)—a so-called prompt fission neutron spectrum (PFNS)—is a quantity of high interest, for instance, for reactor physics and global security. However, there are only few experimental data sets available that are suitable for evaluations. In addition, some of those data sets differ by more than their 1-σ uncertainty boundaries. We present the results of MCNP studies indicating that these differences are partly caused by underestimated multiple scattering contributions, over-corrected background, and inconsistent deconvolution methods. A detailed uncertainty quantification for suitable experimental data was undertaken including these effects, and test-evaluations were performed with the improved uncertainty information. The test-evaluations illustrate that the inadequately estimated effects and detailed uncertainty quantification have an impact on the evaluated PFNS and associated uncertainties as well as the neutron multiplicity of selected critical assemblies. A summary of data and documentation needs to improve the quality of the experimental database is provided based on the results of simulations and test-evaluations. Given the possibly substantial distortion of the PFNS by multiple scattering and background effects, special care should be taken to reduce these effects in future measurements, e.g., by measuring the {sup 239}Pu PFNS as a ratio to either the {sup 235}U or {sup 252}Cf PFNS.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Do Practical Standard Coupled Cluster Calculations Agree Better than Kohn–Sham Calculations with Currently Available Functionals When Compared to the Best Available Experimental Data for Dissociation Energies of Bonds to 3d Transition Metals?

Coupled-cluster (CC) methods have been extensively used as the high-level approach in quantum electronic structure theory to predict various properties of molecules when experimental results are unavailable. It is often assumed that CC methods, if they include at least up to connected-triple-excitation quasiperturbative corrections to a full treatment of single and double excitations (in particular, CCSD(T)), and a very large basis set, are more accurate than Kohn–Sham (KS) density functional theory (DFT). In the present work, we tested and compared the performance of standard CC and KS methods on bond energy calculations of 20 3d transition metal-containing diatomic molecules against the most reliable experimental data available, as collected in a database called 3dMLBE20. It is found that, although the CCSD(T) and higher levels CC methods have mean unsigned deviations from experiment that are smaller than most exchange-correlation functionals for metal–ligand bond energies of transition metals, the improvement is less than one standard deviation of the mean unsigned deviation. Furthermore, on average, almost half of the 42 exchange-correlation functionals that we tested are closer to experiment than CCSD(T) with the same extended basis set for the same molecule. The results show that, when both relativistic and core–valence correlation effects are considered, even the very high-level (expensive) CC method with single, double, triple, and perturbative quadruple cluster operators, namely, CCSDT(2)Q, averaged over 20 bond energies, gives a mean unsigned deviation (MUD(20) = 4.7 kcal/mol when one correlates only valence, 3p, and 3s electrons of transition metals and only valence electrons of ligands, or 4.6 kcal/mol when one correlates all core electrons except for 1s shells of transition metals, S, and Cl); and that is similar to some good xc functionals (e.g., B97-1 (MUD(20) = 4.5 kcal/mol) and PW6B95 (MUD(20) = 4.9 kcal/mol)) when the same basis set is used. We found that, for both coupled cluster calculations and KS calculations, the T1 diagnostics correlate the errors better than either the M diagnostics or the B1 DFT-based diagnostics. The potential use of practical standard CC methods as a benchmark theory is further confounded by the finding that CC and DFT methods usually have different signs of the error. We conclude that the available experimental data do not provide a justification for using conventional single-reference CC theory calculations to validate or test xc functionals for systems involving 3d transition metals.

Environmental Molecular Sciences Laboratory↗

Continuous mutual improvement of macromolecular structure models in the PDB and of X-ray crystallographic software: the dual role of deposited experimental data

Macromolecular structures deposited in the PDB can and should be continually reinterpreted and improved on the basis of their accompanying experimental X-ray data, exploiting the steady progress in methods and software that the deposition of such data into the PDB on a massive scale has made possible. Accurate crystal structures of macromolecules are of high importance in the biological and biomedical fields. Models of crystal structures in the Protein Data Bank (PDB) are in general of very high quality as deposited. However, methods for obtaining the best model of a macromolecular structure from a given set of experimental X-ray data continue to progress at a rapid pace, making it possible to improve most PDB entries after their deposition by re-analyzing the original deposited data with more recent software. This possibility represents a very significant departure from the situation that prevailed when the PDB was created, when it was envisioned as a cumulative repository of static contents. A radical paradigm shift for the PDB is therefore proposed, away from the static archive model towards a much more dynamic body of continuously improving results in symbiosis with continuously improving methods and software. These simultaneous improvements in methods and final results are made possible by the current deposition of processed crystallographic data (structure-factor amplitudes) and will be supported further by the deposition of raw data (diffraction images). It is argued that it is both desirable and feasible to carry out small-scale and large-scale efforts to make this paradigm shift a reality. Small-scale efforts would focus on optimizing structures that are of interest to specific investigators. Large-scale efforts would undertake a systematic re-optimization of all of the structures in the PDB, or alternatively the redetermination of groups of structures that are either related to or focused on specific questions. All of the resulting structures should be made generally available, along with the precursor entries, with various views of the structures being made available depending on the types of questions that users are interested in answering.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Origin of SNC kaersutitic amphibole: Experimental data

The SNC meteorites, a group of cumulus textured, fine grained diabases, pyroxenites, and dunites, appear to have crystallized at relatively shallow depths on the same SNC parent body. Hydrous minerals generally are not present among the cumulus and intercumulus minerals in these meteorites except for some iddingsite alteration of olivine. The presence of hydrous magmatic amphibole in the SNC melt inclusions indicates that crystallization of the melt inclusions had to take place at significant pressure, probably greater than 1 kb based on previous amphibole stability data. If experimental data for kaersutite amphibole were to be obtained, it should be possible to estimate this pressure more precisely then previously, and to estimate the volatile (H2O) content of the parent magma. At this point, the factors controlling the chemistry and stability of high TiO2, kaersutitic amphiboles are not known. In an attempt to determine the factors which control the stability and chemistry of TiO2-rich amphibole, data was refined and extrapolated from four experimental studies of amphibole-melt equilibria recently completed. At the same time, hypothermal experiments were performed on a composition considered to be an early melt in the Shergotty magma liquid line of descent. The latter experiments were an attempt to reproduce crystallization of the amphibole-bearing melt inclusions.

Rutherford, M. J.↗

Aerothermal modeling, phase 1. Volume 2: Experimental data

The experimental test effort is discussed. The test data are presented. The compilation is divided into sets representing each of the 18 experimental configurations tested. A detailed description of each configuration, and plots of the temperature difference ratio parameter or pattern factor parameter calculated from the test data are also provided.

Kenworthy, M. J.↗

The calculation of proportional counter energy-deposition spectra from experimental data.

The experimental approach considered requires the measurement of energy-absorption distributions for a set of pathlengths which define a biological volume. A suitable folding procedure is necessary to produce composite energy-absorption distributions. The investigation is concerned with the quality of the prediction of energy-deposition distributions, taking into account distributions measured with a proportional counter.

Steigerwalt, J. E.↗

Experimental study of the separating confluent boundary-layer. Volume 2: Experimental data

An experimental low speed study of the separating confluent boundary layer on a NASA GAW-1 high lift airfoil is described. The airfoil was tested in a variety of high lift configurations comprised of leading edge slat and trailing edge flap combinations. The primary test instrumentation was a two dimensional laser velocimeter (LV) system operating in a backscatter mode. Surface pressures and corresponding LV derived boundary layer profiles are given in terms of velocity components, turbulence intensities and Reynolds shear stresses as characterizing confluent boundary layer behavior up to and beyond stall. LV derived profiles and associated boundary layer parameters and those obtained from more conventional instrumentation such as pitot static transverse, Preston tube measurements and hot-wire surveys are compared.

Braden, J. A.↗

Long-range sound propagation: A review of some experimental data

Three experimental studies of long range sound propagation carried out or sponsored in the past by NASA are briefly reviewed to provide a partial prospective for some of the analytical studies presented in this symposium. The three studies reviewed cover (1) a unique test of two large rocket engines conducted in such a way as to provide an indication of possible atmospheric scattering loss from a large low-frequency directive sound source, (2) a year-long measurement of low frequency sound propagation which clearly demonstrated the dominant influence of the vertical gradient in the vector sound velocity towards the receiver in defining excess sound attenuation due to refraction, and (3), a series of excess ground attenuation measurements over grass and asphalt surfaces replicated several times under very similar inversion weather conditions.

Sutherland, Louis C.↗

Validation of Numerical Tools for Calculating Reactivity Feedback in Sodium Fast Reactors Using SEFOR Experimental Data

The Southwest Experimental Fast Oxide Reactor (SEFOR) was an experimental sodium-cooled fast breeder reactor operated from 1969 to 1972 with experiments designed to measure Doppler reactivity feedback in a wide temperature range from around 350 °F to temperatures approaching the melting point of mixed oxide fuel of around 5000 °F, providing valuable data for code validations. Co-supported by the Department of Energy (DOE) Fast Reactor Program (FRP) and the DOE Nuclear Energy Advanced Modeling and Simulation (NEAMS) program, the SEFOR benchmark project focused on using the experimental data to validate numerical tools that are used in industry and academia to design and license sodium-cooled fast reactors (SFRs). By the end of FY-25, substantial progress was achieved in the SEFOR benchmark study. A variety of numerical tools commonly used for modeling SFRs were applied to develop models for SEFOR core configurations I-D, I-E, I-I, and I-J. These included Monte Carlo codes such as MCNP, Serpent, and Shift; deterministic codes such as the legacy Argonne Reactor Computation (ARC) suite and the high-fidelity NEAMS code Griffin; and the system analysis code SAS4A/SASSYS-1 (SAS). Using these models, both SEFOR zero-power experiments and power-ascending tests were successfully simulated. Comparisons were performed against experimental measurements of core criticalities, reflector worth, kinetics parameters (Λ/βeff), isothermal reactivity feedback (from 350 °F to 760 °F at zero power), and power-ascending reactivity feedback (as power increased from 0.4 MW to 17 MW). In general, these comparisons demonstrated very good agreement between numerical results and experimental data. In Fiscal Year 26 (FY-26), the SEFOR benchmark project will continue to address the modeling issues identified in FY-25. Effort will focus on the simulation of reactivity insertion transients in SEFOR core II using the ARC/SAS model. Future work will also focus on incorporating BISON into the SEFOR core modeling process to enable the first Multiphysics simulations of the isothermal tests based on the MOOSE framework.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗