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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Structure and lithium insertion in oxides of molybdenum

Oxides of molybdenum, MoO x , have a rich structural chemistry arising from the accommodation of oxygen deficiency as MoO 3 is reduced and varied redox behavior arising from the ability of Mo to take on several different oxidation states. We review MoO 3 , MoO 2 , and all the reduced Mo oxides with intermediate compositions for their performance as Li-ion battery electrode materials. These reduced oxides are perhaps the most structurally diverse in the field of energy storage materials, taking on structures ranging from ones with crystallographic shear to bronze-like structures and distorted rutile. The crystal structure can have a significant impact on the performance of battery materials, which makes the reduced Mo oxides a promising domain of study. Electrochemical studies of these oxides from as early as 1971 to as recently as 2022 are compiled, and characteristics of capacity, capacity retention, and rate performance are compared. We find that certain oxides indeed display promising and highly reversible capacities for Li + storage. Typical redox voltages for Mo oxides lie in a regime that hinders maximizing energy density when they are paired with higher-voltage cathodes or lower-voltage anodes. The possibility of decreasing the redox voltage in the future will expand the promise of these materials while offering an alternative to more critical elements such as Nb.

25 ENERGY STORAGE↗
DOE OSTI2023

Imaginary-time correlation function thermometry: A new, high-accuracy and model-free temperature analysis technique for x-ray Thomson scattering data

The accurate interpretation of experiments with matter at extreme densities and pressures is a notoriously difficult challenge. In a recent work [Dornheim et al., Nat. Commun. 13, 7911 (2022)], we have introduced a formally exact methodology that allows extracting the temperature of arbitrary complex materials without any model assumptions or simulations. Here, we provide a more detailed introduction to this approach and analyze the impact of experimental noise on the extracted temperatures. In particular, we extensively apply our method both to synthetic scattering data and to previous experimental measurements over a broad range of temperatures and wave numbers. We expect that our approach will be of high interest to a gamut of applications, including inertial confinement fusion, laboratory astrophysics, and the compilation of highly accurate equation-of-state databases.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

DeePMD-kit v2: A software package for deep potential models

DeePMD-kit is a powerful open-source software package that facilitates molecular dynamics simulations using machine learning potentials known as Deep Potential (DP) models. This package, which was released in 2017, has been widely used in the fields of physics, chemistry, biology, and material science for studying atomistic systems. The current version of DeePMD-kit offers numerous advanced features, such as DeepPot-SE, attention-based and hybrid descriptors, the ability to fit tensile properties, type embedding, model deviation, DP-range correction, DP long range, graphics processing unit support for customized operators, model compression, non-von Neumann molecular dynamics, and improved usability, including documentation, compiled binary packages, graphical user interfaces, and application programming interfaces. This article presents an overview of the current major version of the DeePMD-kit package, highlighting its features and technical details. Additionally, this article presents a comprehensive procedure for conducting molecular dynamics as a representative application, benchmarks the accuracy and efficiency of different models, and discusses ongoing developments.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

CMaize: Simplifying inter-package modularity from the build up

There is a growing desire for inter-package modularity within the chemistry software community to reuse encapsulated code units across a variety of software packages. Most comprehensive efforts at achieving inter-package modularity will quickly run afoul of a very practical problem, being able to cohesively build the modules. Writing and maintaining build systems has long been an issue for many scientific software packages that rely on compiled languages such as C/C++. The push for inter-package modularity compounds this issue by additionally requiring binary artifacts from disparate developers to interoperate at a binary level. Thankfully, the de facto build tool for C/C++, CMake, is more than capable of supporting the myriad of edge cases that complicate writing robust build systems. Unfortunately, writing and maintaining a robust CMake build system can be a laborious endeavor because CMake provides few abstractions to aid the developer. Further, the need to significantly simplify the process of writing robust CMake-based build systems, especially in inter-package builds, motivated us to write CMaize. In addition to describing the architecture and design of CMaize, the article also demonstrates how CMaize is used in production-level software.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Experimental validation of a collision-radiation dataset for molecular hydrogen in plasmas

Quantitative spectroscopy of molecular hydrogen has generated substantial demand, leading to the accumulation of diverse elementary process data encompassing radiative transitions, electron-impact transitions, predissociations, and quenching. However, their rates currently available are still sparse, and there are inconsistencies among those proposed by different authors. In this study, we demonstrate an experimental validation of such a molecular dataset by composing a collisional-radiative model (CRM) for molecular hydrogen and comparing experimentally obtained vibronic populations across multiple levels. From the population kinetics of molecular hydrogen, the importance of each elementary process in various parameter space is studied. In low-density plasmas (electron density ne≲1017 m−3) the excitation rates from the ground states and radiative decay rates, both of which have been reported previously, determine the excited state population. The inconsistency in the excitation rates affects the population distribution the most significantly in this parameter space. However, in higher density plasmas (ne≳1018 m−3), the excitation rates from excited states become important, which have never been reported in the literature, and may need to be approximated in some way. In order to validate these molecular datasets and approximated rates, we carried out experimental observations for two different hydrogen plasmas; a low-density radio frequency heated plasma (ne≈1016 m−3) and the Large Helical Device (LHD) divertor plasma (ne≳1018 m−3). The visible emission lines from EF1Σg+, HH¯1Σg+, D1Πu±, GK1Σg+, I1Πg±, J1Δg±, h3Σg+, e3Σu+, d3Πu±,g3Σg+, i3Πg±, and j3Δg± states were observed simultaneously and their population distributions were obtained from their intensities. We compared the observed population distributions with the CRM prediction, in particular the CRM with the rates compiled by Janev et al., Miles et al., and those calculated with the molecular convergent close-coupling (MCCC) method. The MCCC prediction gives the best agreement with the experiment, particularly for the emission from the low-density plasma. However, the population distribution in the LHD divertor shows a worse agreement with the CRM than those from low-density plasma, indicating the necessity of the precise excitation rates from excited states. We also found that the rates for the electron attachment is inconsistent with experimental results. This requires further investigation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

A simple developmental model recapitulates complex insect wing venation patterns

Insect wings are typically supported by thickened struts called veins. These veins form diverse geometric patterns across insects. For many insect species, even the left and right wings from the same individual have veins with unique topological arrangements, and little is known about how these patterns form. We present a large-scale quantitative study of the fingerprint-like “secondary veins.” We compile a dataset of wings from 232 species and 17 families from the order Odonata (dragonflies and damselflies), a group with particularly elaborate vein patterns. We characterize the geometric arrangements of veins and develop a simple model of secondary vein patterning. We show that our model is capable of recapitulating the vein geometries of species from other, distantly related winged insect clades.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Similar photosynthetic but different yield responses of C 3 and C 4 crops to elevated O 3

The deleterious effects of ozone (O 3 ) pollution on crop physiology, yield, and productivity are widely acknowledged. It has also been assumed that C 4 crops with a carbon concentrating mechanism and greater water use efficiency are less sensitive to O 3 pollution than C 3 crops. This assumption has not been widely tested. Therefore, we compiled 46 journal articles and unpublished datasets that reported leaf photosynthetic and biochemical traits, plant biomass, and yield in five C 3 crops (chickpea, rice, snap bean, soybean, and wheat) and four C 4 crops (sorghum, maize, Miscanthus × giganteus , and switchgrass) grown under ambient and elevated O 3 concentration ([O 3 ]) in the field at free-air O 3 concentration enrichment (O 3 -FACE) facilities over the past 20 y. When normalized by O 3 exposure, C 3 and C 4 crops showed a similar response of leaf photosynthesis, but the reduction in chlorophyll content, fluorescence, and yield was greater in C 3 crops compared with C 4 crops. Additionally, inbred and hybrid lines of rice and maize showed different sensitivities to O 3 exposure. This study quantitatively demonstrates that C 4 crops respond less to elevated [O 3 ] than C 3 crops. This understanding could help maintain cropland productivity in an increasingly polluted atmosphere.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

New K-feldspar Pb isotope results for Mesozoic arc crust in the Pacific Northwest, U.S.A. and Canada: comparison with the Mojave-Salinia province of southern California and Implications for Baja-BC

Measurements of lead isotopic compositions in detrital K-feldspar have been increasingly used as a tool to assess sediment provenance. We compiled a database of previously published Pb isotope data from 700 bedrock K-feldspar samples and 1,423 age-corrected bedrock whole rock samples from western North American igneous and metamorphic bodies. Additionally, we report 66 new K-feldspar Pb isotope data for plutons throughout the Pacific Northwest region of the United States and British Columbia. Results show that the Pb isotope values of plutonic K-feldspar depend on the isotopically juvenile or evolved nature of underlying crust. Samples obtained from the mid Cretaceous – mid Eocene Coast Plutonic Complex, North Cascades, and Intermontane superterrane that occur west of the initial 87 Sr/ 86 Sr (Sri) = 0.706 isopleth exhibit a highly restricted 207 Pb/ 206 Pb and 208 Pb/ 206 Pb values centred upon 0.83 and 2.03, respectively. Conversely, rocks overlying older continental crust further east such as the Middle Jurassic – Late Cretaceous Omineca crystalline belt, Idaho batholith, and Boulder Batholith exhibit far greater variation of Pb isotope values that parallel the 100 Ma isochron calculated from a two-stage Pb evolution model. We demonstrate that Pb isotopic results from the Idaho and Boulder Batholith region can be used to define distinctive subregions for Pb isotopic provenance analysis, and compare these signatures to the Mojave-Salinian batholith of southern California and western Arizona, as these two areas have previously been proposed as source regions for extraregional sediment that was deposited within the Nanaimo Basin during the Campanian – Maastrichtian. Future Pb isotopic analysis of detrital K-feldspar from the Nanaimo Basin of southwestern British Columbia may effectively distinguish between potential extraregional sources separated by thousands of kilometres.

Coast Plutonic Complex↗
DOE OSTI2019

A Critical Review of the Experimentally Known Properties of U-Pu-Zr Alloys. Part 1: Phases and Phase Diagrams

Each U-Pu-Zr metallic fuel pin contains multiple phases, whose properties and distributions evolve due to factors such as fission, nuclear transmutation, and elemental redistribution under the influence of chemical and thermal gradients. An understanding of experimental data about phases, phase relationships, and phase properties in the U-Pu-Zr system is needed to enable mechanistic modeling of these phenomena and guide future research. Although U-Pu-Zr alloys have been investigated for more than 60 years, relatively little reliable experimental information is available. Information about the technologically important alloy U-20Pu-10Zr (where numbers indicate weight percentages of Pu and Zr and the remainder is U) is even more limited. Many of the experimental results are available only in obscure reports published in the 1950s and 1960s. The quality of the results and experimental documentation varies widely. U-Pu-Zr alloys are difficult materials to study experimentally, and it is therefore useful for researchers to know what results have already been obtained, how reliable they are, and where they were reported. This paper provides a thorough compilation and critical assessment of the available experimental data involving properties of individual phases, phase transitions, and phase diagrams, with particular attention to measurements from alloys with compositions close to U-20Pu-10Zr (wt%). A following paper will review experimental measurements of other properties such as heat capacity, thermal expansion, thermal conductivity, and mechanical properties.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Electron Target Cooling Analyses of the KIPT ADS Using MCNP and Ansys Fluent

This study presents multiphysics analyses of the electron target cooling system of the accelerator-driven system (ADS) of the Kharkiv Institute of Physics and Technology (KIPT) using MCNP and Fluent computer programs. MCNP has been used to transport electrons, gammas, and neutrons, and to calculate the energy deposition in the target materials. The MCNP mesh-tally data have been imported into Fluent by a C subroutine that has been compiled and linked to Fluent as a user-defined function.The KIPT ADS is located in Ukraine and was in operation until February 2022. The Fluent model is based on the computer-aided design files from the manufacturing process of the target assembly. Here, the Fluent results for the reference case match very well the literature results obtained by STAR-CCM+ during the design phase. Other cases that differ from the reference one have been analyzed; in these cases, it is assumed a malfunction of the electron accelerator or of the water cooling system. The target cooling system operates normally for all the analyzed cases except when the inlet water mass flow rate is decreased. The transient analysis showed that the target cooling system can operate for 180 s with full power when the inlet water mass flow rate is decreased down by 75%.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

Trends and Variability in Sea Ice and Icebergs off the Canadian East Coast

Seasonal time series of sea-ice area or extent in several regions along the east coast of Canada were compiled from several sources for the period 1901 to 2013 and compared with an index of ice extent off southwest Greenland, iceberg season length south of 48°N, air temperature, and other climate indices. Trends in winter ice area and iceberg season length are significant over the past 100 years and 30 years. Variability of winter ice area and iceberg season length is associated with a combination of the North Atlantic Oscillation (NAO) and the Atlantic Multidecadal Oscillation (AMO) indices superimposed on a negative trend. Thus, large declines in ice area and iceberg season length in the 1920s and 1990s can be attributed to a decreasing NAO index and a shift to the positive phase of the AMO at the end of these decades. Ice extent in southern areas such as the Scotian Shelf is more strongly correlated with the Western Atlantic index than with the NAO. Ice area trends (in percent per decade) are larger in magnitude and account for twice as much of the variance in ice area for summer than for winter, with summer trends significant over 30-, 60- and 100-year periods. Sea-ice variability is generally consistent with air temperature variability in the various regions; in the 1930s, during the early twentieth-century warming period, ice anomalies were higher and temperature anomalies were lower along the coast of eastern Canada than along the coast of southwestern Greenland.

Meteorology & Atmospheric Sciences↗
DOE OSTI2017

A New Look to Nuclear Data

Databases of evaluated nuclear data form a cornerstone on which we build academic nuclear structure physics, reaction physics, astrophysics, and many applied nuclear technologies. In basic research, nuclear data are essential for selecting, designing and conducting experiments, and for the development and testing of theoretical models to understand the fundamental properties of atomic nuclei. Likewise, the applied fields of nuclear power, homeland security, stockpile stewardship and nuclear medicine, all have deep roots requiring evaluated nuclear data. Each of these fields requires rapid and easy access to up-to-date, comprehensive and reliable databases. The DOE-funded US Nuclear Data Program is a specific and coordinated effort tasked to compile, evaluate and disseminate nuclear structure and reaction data such that it can be used by the world-wide nuclear physics community.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Emission factors of industrial boilers burning biomass-derived fuels

Boilers are combustion devices that provide process heat and are integral to many industrial facilities. Historically, outside of the pulp and paper industry, most boilers burned fossil fuels, although interest in decarbonization has been leading to an increased use of renewable fuels in boilers. These boilers, including those in the biorefineries, are often large sources of air pollutant emissions, and the characterization of these emissions is critical to obtaining air permits and ensuring protection of the surrounding air quality. Several industrial boilers and new biorefineries allow utilization of biomass-derived fuels (e.g. wastewater sludge, lignin, etc.) produced during their operation as a fuel for the boiler to meet process energy needs. However, there is limited empirical data on emission factors for the burning of unconventional fuels, such as solid-gas mixtures containing biomass residues. To fill this gap, we carry out a comprehensive data survey, collecting information on emission factors for boilers burning either a single or a mixture of solid and gaseous biomass-derived fuels. We review multiple hard-to-obtain and unconventional data sources, such as air permit applications, stack test data, and industry-sponsored data collection efforts, to compile emission factors for biomass-derived fuels. We then compare this data with wood residue emission factors from the U.S. Environmental Protection Agency’s AP-42 emission factor database. Our results indicate that the emission factors for boilers burning unconventional fuels vary widely depending on the fuel composition, boiler type, and fuel characteristics. Overall, we find that median emission factors of selected biomass-derived fuels are typically lower than those of wood residue boilers in AP-42. The information collected herein could be useful to permitting agencies and industries utilizing boilers who may want to reduce the carbon impact of their facilities by combusting biomass-derived wastes for process energy needs, for more accurate emission estimation for permitting.

09 BIOMASS FUELS↗
DOE OSTI2015

High-resolution spectroscopy of extremely metal-poor stars from SDSS/Segue. II. Binary fraction

The fraction of binary systems in various stellar populations of the Galaxy and the distribution of their orbital parameters are important but not well-determined factors in studies of star formation, stellar evolution, and Galactic chemical evolution. While observational studies have been carried out for a large sample of nearby stars, including some metal-poor Population II stars, almost no constraints on the binary nature for extremely metal-poor (EMP; [Fe/H] <−3.0) stars have yet been obtained. Here we investigate the fraction of double-lined spectroscopic binaries and carbon-enhanced metal-poor (CEMP) stars, many of which could have formed as pairs of low-mass and intermediate-mass stars, to estimate the lower limit of the fraction of binary systems having short periods. The estimate is based on a sample of very metal-poor stars selected from the Sloan Digital Sky Survey and observed at high spectral resolution in a previous study by Aoki et al. That survey reported 3 double-lined spectroscopic binaries and 11 CEMP stars, which we consider along with a sample of EMP stars from the literature compiled in the SAGA database. We have conducted measurements of the velocity components for stacked absorption features of different spectral lines for each double-lined spectroscopic binary. Our estimate indicates that the fraction of binary stars having orbital periods shorter than 1000 days is at least 10%, and possibly as high as 20% if the majority of CEMP stars are formed in such short-period binaries. This result suggests that the period distribution of EMP binary systems is biased toward short periods, unless the binary fraction of low-mass EMP stars is significantly higher than that of other nearby stars.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

CCD photometric study and period investigation of V508 Oph

In this paper, new CCD photometric observations of V508 Oph obtained in 2009 and 2010 at the Xinglong Observatory are presented. From the new observations, six new times of minimum light were derived. The light curves were analyzed by using the 2003 version of the Wilson–Devinney program. It is found that the asymmetric light curves can be modeled by a hot spot on the secondary component. The degree of overcontact is 15.4%, implying that the system is a shallow-contact binary. Combining the new times of minimum light with the photoelectric and CCD data compiled from the database, we investigate its orbital period. The results show that the orbital period may be undergoing multiple changes: a long-term decrease at a rate of dP/dt=−(1.502±0.063)×10{sup −7} days year{sup −1}, and a small periodic variation with a period of 24.27(±0.34) years. Since V508 Oph is an overcontact system and both components are late-type stars, we discuss the possible connection between the mass transfer, magnetic activity, the third body, and the orbital period changes.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

CA II TRIPLET SPECTROSCOPY OF SMALL MAGELLANIC CLOUD RED GIANTS. III. ABUNDANCES AND VELOCITIES FOR A SAMPLE OF 14 CLUSTERS

We obtained spectra of red giants in 15 Small Magellanic Cloud (SMC) clusters in the region of the Ca ii lines with FORS2 on the Very Large Telescope. We determined the mean metallicity and radial velocity with mean errors of 0.05 dex and 2.6 km s{sup −1}, respectively, from a mean of 6.5 members per cluster. One cluster (B113) was too young for a reliable metallicity determination and was excluded from the sample. We combined the sample studied here with 15 clusters previously studied by us using the same technique, and with 7 clusters whose metallicities determined by other authors are on a scale similar to ours. This compilation of 36 clusters is the largest SMC cluster sample currently available with accurate and homogeneously determined metallicities. We found a high probability that the metallicity distribution is bimodal, with potential peaks at −1.1 and −0.8 dex. Our data show no strong evidence of a metallicity gradient in the SMC clusters, somewhat at odds with recent evidence from Ca ii triplet spectra of a large sample of field stars. This may be revealing possible differences in the chemical history of clusters and field stars. Our clusters show a significant dispersion of metallicities, whatever age is considered, which could be reflecting the lack of a unique age–metallicity relation in this galaxy. None of the chemical evolution models currently available in the literature satisfactorily represents the global chemical enrichment processes of SMC clusters.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

UVUDF: Ultraviolet through near-infrared catalog and photometric redshifts of galaxies in the Hubble Ultra Deep Field

We present photometry and derived redshifts from up to eleven bandpasses for 9927 galaxies in the Hubble Ultra Deep field (UDF), covering an observed wavelength range from the near-ultraviolet (NUV) to the near-infrared (NIR) with Hubble Space Telescope observations. Our Wide Field Camera 3 (WFC3)/UV F225W, F275W, and F336W image mosaics from the ultra-violet UDF (UVUDF) imaging campaign are newly calibrated to correct for charge transfer inefficiency, and use new dark calibrations to minimize background gradients and pattern noise. Our NIR WFC3/IR image mosaics combine the imaging from the UDF09 and UDF12 campaigns with CANDELS data to provide NIR coverage for the entire UDF field of view. We use aperture-matched point-spread function corrected photometry to measure photometric redshifts in the UDF, sampling both the Lyman break and Balmer break of galaxies at z∼0.8–3.4, and one of the breaks over the rest of the redshift range. Our comparison of these results with a compilation of robust spectroscopic redshifts shows an improvement in the galaxy photometric redshifts by a factor of two in scatter and a factor three in outlier fraction (OLF) over previous UDF catalogs. The inclusion of the new NUV data is responsible for a factor of two decrease in the OLF compared to redshifts determined from only the optical and NIR data, and improves the scatter at z<0.5 and at z>2. The panchromatic coverage of the UDF from the NUV through the NIR yields robust photometric redshifts of the UDF, with the lowest OLF available.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

ABSOLUTE PROPER MOTIONS OUTSIDE THE PLANE (APOP)—A STEP TOWARD THE GSC2.4

We present a new catalog of absolute proper motions and updated positions derived from the same Space Telescope Science Institute digitized Schmidt survey plates utilized for the construction of Guide Star Catalog II. As special attention was devoted to the absolutization process and the removal of position, magnitude, and color dependent systematic errors through the use of both stars and galaxies, this release is solely based on plate data outside the galactic plane, i.e., |b|≥27°. The resulting global zero point error is less than 0.6 mas yr{sup -1}, and the precision is better than 4.0 mas yr{sup -1} for objects brighter than R{sub F} = 18.5, rising to 9.0 mas yr{sup -1} for objects with magnitudes in the range 18.5 < R{sub F} < 20.0. The catalog covers 22,525 square degrees and lists 100,774,153 objects to the limiting magnitude of R{sub F} ~ 20.8. Alignment with the International Celestial Reference System was made using 1288 objects common to the second realization of the International Celestial Reference Frame (ICRF2) at radio wavelengths. As a result, the coordinate axes realized by our astrometric data are believed to be aligned with the extragalactic radio frame to within ±0.2 mas at the reference epoch J2000.0. This makes our compilation one of the deepest and densest ICRF-registered astrometric catalogs outside the galactic plane. Although the Gaia mission is poised to set the new standard in catalog astronomy and will in many ways supersede this catalog, the methods and procedures reported here will prove useful to remove astrometric magnitude- and color-dependent systematic errors from the next generation of ground-based surveys reaching significantly deeper than the Gaia catalog.

79 ASTRONOMY AND ASTROPHYSICS↗