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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Gold-Standard Chemical Database 137 (GSCDB137): A Diverse Set of Accurate Energy Differences for Assessing and Developing Density Functionals

We present GSCDB137, a rigorously curated benchmark library of 137 data sets (8377 entries) covering main-group and transition-metal reaction energies and barrier heights, (intra- and intermolecular) noncovalent interactions, dipole moments, polarizabilities, electric-field response energies, and vibrational frequencies. Legacy data from GMTKN55 and MGCDB84 have been updated to today's best reference values; redundant or low-quality points were removed, and many new, property-focused sets were added. Testing 29 popular density functional approximations (DFAs) confirms the expected Jacob's-ladder hierarchy overall but also reveals notable exceptions: functional performance for frequencies and electric-field properties correlates poorly with that for other ground-state energetics. ωB97M-V and ωB97X-V are the most balanced hybrid meta-GGA and hybrid GGA, respectively; B97M-V and revPBE-D4 lead the meta-GGA and GGA classes. Double hybrids lower mean errors by about 30% versus their hybrid analogues but demand careful frozen-core, basis set, and spin contamination treatment. GSCDB137 offers a comprehensive, openly documented platform for rigorous validation of DFA and universal machine learning potentials, and training of the next generation of exchange-correlation functionals.

Liang, Jiashu [University of California, Berkeley,↗
DOE OSTI2024

Mild-Temperature Supercritical Water Confined in Hydrophobic Metal–Organic Frameworks

Fluids under extreme confinement show characteristics significantly different from those of their bulk counterpart. This work focuses on water confined within the complex cavities of highly hydrophobic metal–organic frameworks (MOFs) at high pressures. A combination of high-pressure intrusion–extrusion experiments with molecular dynamic simulations and synchrotron data reveals that supercritical transition for MOF-confined water takes place at a much lower temperature than in bulk water, ~250 K below the reference values. This large shifting of the critical temperature (T c ) is attributed to the very large density of confined water vapor in the peculiar geometry and chemistry of the cavities of Cu 2 tebpz (tebpz = 3,3',5,5'-tetraethyl-4,4'-bipyrazolate) hydrophobic MOF. This is the first time the shift of Tc is investigated for water confined within highly hydrophobic nanoporous materials, which explains why such a large reduction of the critical temperature was never reported before, neither experimentally nor computationally.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Bridging the gap between molecules and materials in quantum chemistry with localized active spaces

The number of materials that “bridge the gap” between single molecules and extended solids, such as metal-organic frameworks and organic semiconductors, has been increasing. Consequently, there is a growing need for modeling approaches that effectively integrate the real-space molecular perspective employed by computational chemists and the reciprocal-space dispersive perspective employed by computational physicists. Here, we propose the localized active space (LAS) approach as a promising method to successfully bridge this gap. The LAS approach extends the active space concept from multiconfigurational methods such as complete active space self-consistent field theory to multiple molecular fragments via a product-form wave function ansatz. Here, we apply this method to solid state phenomena by treating each unit cell as a fragment with different sets of local quantum numbers (e.g., charge and excitation number). State interaction between these LAS states (LASSI) thus provides a comprehensive basis for the study of charge and energy transfer, meeting and surpassing the capabilities of single-reference fragmentation approaches such as constrained density functional theory (cDFT). Most centrally, we show how combining this LASSI approach with multiconfigurational pair-density functional theory (MC-PDFT) provides an elegant and efficient method to compute band structures that capture multiconfigurational character. We apply the LASSI band structure approach to the computation of band gaps in stretched hydrogen chain, polyacetylene, and bulk nickel oxide (NiO), finding good or excellent quantitative agreement with reference values in all cases. Additionally, we use the LAS basis in one-dimensional model systems to demonstrate its ability to treat difficult solid-state phenomena such as exciton transfer and excitation at p-n junctions.

method development↗
DOE OSTI2024

Normative Ranges for Oculomotor and Reaction Time Tests in U.S. Military Service Members and Veterans

AbstractBackground Oculomotor and reaction time tests are frequently used assessments of vestibular symptoms, traumatic brain injury (TBI), or other neurological disorders in both clinical and research contexts. When interpreting these tests it is important to have a reference interval (RI) as a comparison for what constitutes a typical/expected response; however, the current body of research has only limited information regarding normative ranges calculated according to established standards or for a military-specific sample.Purpose The purpose of the present study was to describe RIs for oculomotor and reaction time tests in a cohort of service members and veterans (SMVs) for use as comparators by clinicians and scientists.Research Design Descriptive.Study Sample Participants were prospectively enrolled in the Defense and Veterans Brain Injury Center-Traumatic Brain Injury Center of Excellence 15-year Longitudinal Traumatic Brain Injury Study. Only SMVs without a history of TBI or blast exposure were included in the RI calculations.Data Collection and Analysis The test paradigms included in this analysis were: smooth pursuit, prosaccades, antisaccades, saccades and reaction time, predictive saccades, optokinetic nystagmus, auditory reaction time, and visual reaction time. Nonparametric methods, based on the U.S. Food and Drug Administration's recognized consensus standards, were used to calculate 95% RIs. A comparison between the calculated RIs and those available from previously published research is provided.Results Summary statistics and RIs were calculated for 47 outcome parameters from 13 oculomotor and reaction time tests. Sample sizes and age ranges varied across outcome parameters depending on the availability of reference values for RI calculations. The sample sizes used to calculate RIs ranged from 51 to 69. The age of SMVs included in each RI ranged from 19 to 61 years with mean ages ranging from 37 to 39 years. Similarities/differences between the RIs in the present study and those in previously published research are highly dependent on the outcome parameter; however, in general, the RIs in the present study tended to be somewhat wider.Conclusion The RIs provided in this paper can serve as comparisons for clinicians and scientists who are utilizing these oculomotor and reaction time testing paradigms in similar cohorts of patients or research participants.

Audiology & Speech-Language Pathology↗
DOE OSTI2024

Initial Results of the Nuclear Accident Dosimetry Intercomparison at the Armed Forces Radiobiology Research Institute's TRIGA Reactor

This report presents the initial results for IER-602, the international nuclear accident dosimetry intercomparison performed at the Armed Forces Radiobiology Research Institute (AFRRI). Ten groups participated (six DOE laboratories, three international groups, and one DOD group) in a week-long exercise in late June 2024. Two additional groups observed the exercise (one DOE laboratory, one university). Three days of irradiations were performed, and participants reported results within 24 hours of the irradiations. Results were compared to the reference values and performance criteria established by IER-484 AFRRI ER1 Dosimetry Characterization and ANSI/HPS N13.3-2013, respectively. Passing performance varied from 17% to 100%, with an average of 67%.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2026

Machine Learning Vacancy Formation Energy in Nickel-Based Superalloys

Thermal vacancies play a critical role in high-temperature Ni-based superalloys and influence various properties such as creep resistance, oxidation, etc. This study systematically investigates the impact of commonly used transition metals (Cr, Co, Fe), refractory metals (Nb, Ta, Mo, W) and other elements (Al, Cu, Ti, Mn) on the thermodynamic stability of 36 binary, 20 ternary, 11 quaternary, 9 quinary, and 3 senary FCC Ni-based alloys covering various elemental combinations. Density functional theory-based studies on Ni-X binary alloys show that higher concentrations of Cr, Nb, Ta, Al, and Ti introduce significant lattice distortions and broaden the distribution of vacancy formation energies (standard deviation up to 0.15 eV). These elements partially donate electrons, reducing their self-consistent chemical potentials relative to single-element reference values and lowering vacancy formation energies, while Co, Fe, Mo, and W show lower charge localization. These trends extend from 3-6 element alloys, where Cr, Nb, and Ta-rich compositions have low-energy states (~0.5 eV) that increase vacancy concentrations. Finally, graph neural network models are developed to screen over 5000 virtual alloys. Eleven leading compositions are identified with mean vacancy formation energy higher than 1.75 eV and vacancy concentration ~2 orders of magnitude lower than pure Ni at 1000 K. These results provide valuable guidelines to achieve controlled defect engineering in structural alloys.

DFT↗
DOE OSTI2025

Anion exchange membrane test protocol validation

This study presents the validation of protocols for measuring ion exchange capacity (IEC) and alkaline stability of anion exchange membranes (AEMs) for low-temperature water electrolysis. While protocols are often tested within individual laboratories, their results across multiple laboratories with varying equipment, environmental conditions, and personnel qualification remain unverified. The validation involved Los Alamos National Laboratory (LANL), National Renewable Energy Laboratory (NREL), and University of Oregon (UO) using the same commercially available AEM to assess reproducibility and reliability of the protocols under diverse conditions. For the IEC protocol, results across laboratories were consistent within ±10% of the NMR-determined reference value. The alkaline stability protocol could pose greater challenges due to factors such as variations in sample collection timing, preservation methods, and analytical techniques, but consistent test results for percentage IEC loss were demonstrated across institutions. These results highlight the reliability and applicability of the protocols, emphasizing the importance of validation to ensure consistency in diverse research environments.

08 HYDROGEN↗
NASA NTRS1973

Systematic two-dimensional cascade tests. Volume 4: Cascade test data

The data pertaining to the performance characteristics of hydrofoils are presented. The hydrofoils are: (1) double circular arc, (2) multiple circular arc, and (3) slotted doubled circular arc. The experimental data are organized into a systematic presentation format and provided with scale factors and reference values for interpretation. The data include local pressure distributions upstream and downstream of the cascade test section, continuous records from flow angle and total pressure surveys, hydrofoil local pressure distributions, and cavitation data.

Murrin, T. A.↗
NASA NTRS1973

Long-term motion in a restricted problem of rotational motion

A method of general perturbations, based on the use of Lie series to generate approximate canonical transformations, is applied to study the long-term effects of gravity-gradient torque and orbital evolution on the rotational motion of a triaxial, rigid satellite. The center of mass of the satellite is constrained to move in an elliptic orbit about an attracting point mass. The orbit, which has a constant inclination, is constrained to precess and spin with constant rates. The method of general perturbations is used to obtain the Hamiltonian for the nonresonant secular and long-period rotational motion of the satellite to second order in n/omega sub 0, where n is the orbital mean motion of the center of mass and omega sub 0 is a reference value of the magnitude of the satellite's rotational angular velocity. The differential equations derivable from the transformed Hamiltonian are integrable, and the solution for the long-term motion may be expressed in terms of Jacobian elliptic functions and elliptic integrals. Geometrical aspects of the long-term rotational motion are discussed, and a comparison of theoretical results with observations is made.

Cochran, J. E.↗
NASA NTRS1975

An experimental summary of plasma arc exposures of space shuttle high-temperature reusable surface insulation tile array with a single missing tile (conducted at the Ames Research Center)

A space shuttle high temperature reusable surface insulation (HRSI) tile array with a single missing or lost tile was exposed to a hot gas simulated reentry environment to investigate the heating conditions in and around the vicinity of the missing HRSI tile. Heat flux and pressure data for the lost tile condition were obtained by the use of a water cooled lost tile calibration model. The maximum aluminum substrate temperature obtained during the simulated reentry was 128 C (263 F). The lost tile calibration data indicated a maximum heat flux in the lost tile cavity region of 63 percent of the upstream reference value. This test was conducted at the Ames Research Center in the 20 MW semielliptical thermal protection system (TPS) pilot plasma arc test facility.

Galanter, S. A.↗
NASA NTRS1981

Stress-concentration factors for finite orthotropic laminates with a pin-loaded hole

Stresses were calculated for finite size orthotropic laminates loaded by a frictionless steel pin in a circular hole of the same diameter. The calculations were based on finite element analyses for six laminates. Stress concentration factors, based on nominal bearing stress, were determined for wide ranges of the ratios of width to diameter, w/d and edge distance to diameter, e/d. An infinite laminate case was analyzed for each laminate. Orthotropy had a significant influence on the tensile stress concentration at the hole. For example, the stress concentration factors for the infinite laminate cases ranged from 0.82 to 2.16, compared with 0.87 for the quasi-isotropic laminate. The finite widths and edge distances strongly influenced the tensile stress concentration. For the practical range w/d or = 3, the peak tensile stresses were as much as 80% larger than the infinite laminate reference value. For e/d or = 3, these stresses were amplified by as much as 50%. In contrast, the finite width and edge distance had little effect on shear-out and bearing stress concentrations.

Crews, J. H., Jr.↗
NASA NTRS1980

Sm-Nd isotopic evolution of chondrites

The Nd-143/Nd-144 and Sm-147/Nd-144 ratios measured in 5 chondrites and the Juvinas achondrite correlated with the variation of 4.2% in Sm-147/Nd-144. Most of the spread in the range of these ratios results from small heterogeneities in the chondrites and does not reflect the large-scale volumetric averages. A new set of self-consistent reference values were selected for the 'chrondritic uniform reservoir' (CHUR); the new Sm-147/Nd-144 value is 1.6% higher than the previous value assigned to CHUR using the Juvinas data of Lugmair (1975). The new CHUR curve indicates significant changes in model ages for lunar rocks and in the interpretation of early lunar chronology.

Jacobsen, S. B.↗
NASA NTRS1981

Observational, reference and model data on solar EUV, from measurements on AE-E

Information on solar irradiance at wavelengths below 185 nm, observed by the EUVS experiment on the AE-E satellite over the entire development of the present sunspot cycle 21, is important to a variety of investigations of planetary thermospheres and ionospheres. Since strictly observational information is generally lacking in both the completeness and the spectral detail required by the more advanced programs, it has been necessary to develop computer models in connection with fully detailed compilations of an appropriate reference spectrum. The period of July 13-18, 1976, is selected as an observationally reliable AE-E data reference period reflecting solar conditions of minimum activity for solar cycle 21. It is pointed out that the assignments of absolute irradiance-reference values have been drawn for all available sources of information other than that provided by AE-E.

Hinteregger, H. E.↗
NASA NTRS1984

Wing planform effects at supersonic speeds for an advanced fighter configuration

Four advanced fighter configurations, which differed in wing planform and airfoil shape, were investigated in the Langley Unitary Plan Wind Tunnel at Mach numbers of 1.60, 1.80, 2.00, and 2.16. Supersonic data were obtained on the four uncambered wings, which were each attached to a single fighter fuselage. The fuselage geometry varied in cross-sectional shape and had two side-mounted, flow-through, half-axisymmetric inlets. Twin vertical tails were attached to the fuselage. The four planforms tested were a 65 deg delta wing, a combination of a 20 deg trapezoidal wing and a 45 deg horizontal tail, a 70 deg/30 deg cranked wing, and a 70 deg/66 deg crank wing, where the angle values refer to the leading-edge sweep angle of the lifting-surface planform. Planform effects on a single fuselage representative of an advanced fighter aircraft were studied. Results show that the highly swept cranked wings exceeded the aerodynamic performance levels, at low lift coefficients, of the 65 deg delta wing and the 20 deg trapezoidal wing at trimmed and untrimmed conditions.

Wood, R. M.↗
NASA NTRS1984

Sm-Nd isotopic evolution of chondrites and achondrites. II

The chondrite data obtained as a result of an investigation of Sm-147-Nd-143 and Sm-146-Nd142 isotope systematics in five chondrites and the Moama and Andra dos Reis (ADOR) achondrites are consistent with previously reported reference values for the chondritic uniform reservoir (CHUR) of 0.511847 and 0.1967. The Nd-143/Nd-144 and Sm-147/Nd-144 values of the bulk chondrites analyzed suggest that the CHUR evolution is known to within 0.5 epsilon-units and 0.15 percent of the CHUR values for the entire history of the solar system. The Sm-146-Nd-142 systematics of ADOR and Moama support the hypothesis that Sm-146 was present in the early solar system, suggesting a high Sm-146/Sm-144 ratio that cannot be explained as a late injection forma supernova, and must instead be due to galactic nucleosynthesis.

Jacobsen, S. B.↗
NASA NTRS1984

Comparison of longwave diurnal models applied to simulations of the Earth Radiation Budget Experiment

The Earth Radiation Budget Experiment (ERBE) is a multisatellite experiment which is to be implemented in the mid 1980s. The experiment involves a utilization of instruments on one or more sun-synchronous satellites in the NOAA series, and the employment of a dedicated spacecraft, the ERBS, in a 57 deg orbit. One of the objectives of ERBE is related to an improvement of knowledge regarding the diurnal variability in the earth's radiation balance. In the present investigation, satellite samples of longwave (LW) radiation over land are simulated for both sun-synchronous and non-sun-synchronous orbits. Three different LW diurnal models are then applied to the sampled data, and the resulting modeled monthly net LW radiant exitances are compared against reference values based on complete hourly sampling of the area for a month. The results demonstrate the general usefulness of a trigonometric diurnal LW model for land regions with daytime heating trends.

Brooks, D. R.↗
NASA NTRS1984

A proposal for the proper use of pseudopotentials in molecular orbital cluster model studies of chemisorption

The interaction of CO with Cu5, Ni5, and Al4 are treated as model systems for molecular adsorption on metal surfaces. The effect of the use of pseudopotentials for the metal atoms is studied by considering three types of clusters. In the first case, all of the metal electrons are explicitly included in the wave function; an all electron (AE) treatment. In the second case, the metal atom which directly interacts with the CO is described by AE but the remaining metal atoms include a pseudopotential for their core electrons. Finally, in the third case, all of the metal atoms in the cluster have a pseudopotential treatment for the core electrons. The AE cluster results are taken as reference values for the two pseudopotential treatments. The mixed cluster results are in excellent agreement with those of the all AE clusters; however, the results for the all pseudopotential cluster of Ni5CO or of Cu5CO are qualitatively different. The pseudopotential treatment for all of the metal atoms often leads to results that contain serious errors and it is not a reliable approach.

Bagus, P. S.↗
NASA NTRS1985

Mesospheric Winds at Jicamaraca, Peru (12 Deg S, 77 Deg SW), November 19-21, 1981

The altitude of mean zonal wind in the mesosphere during the whole daytime observations is given. Positive value refers to eastward. At around 70 km, wind corresponds to summer easterly, and changes to westerly with increasing altitude above about 77 km. These are fairly compatible with known features of zonal wind at this latitude. Contour plot shows local time variations of zonal wind with daytime mean subtracted and averaged over three days. Shaded area designated westward wind with contour level of 2 m/s. The daily variation is almost in phase with altitude in the 65 to 80 km region. Thus the semidiurnal tide with long vertical wavelength is inferred to exist. Above 80 km, phase tilt occurs which indicates the contribution of the propagating diurnal component. Here the combination of dc and 12-hr component is fitted to the data below 80 km. The altitude profiles of the amplitude and phase of this semidiurnal component are shown.

Aso, T.↗