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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 793 records · Page 44
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Excited-state structural conformations of Fe-amido photosensitizers revealed by picosecond X-ray absorption spectroscopy

Ultrafast X-ray spectroscopy and modelling were used to characterize distortions in the photo-generated quintet state of Fe sensitizers bearing hybrid N-heterocycle/amido ligands. Photoexcitation induces a 0.10–0.35 Å Fe–N elongation that is smaller for d(Fe–N amido ) compared to d(Fe-N heterocycle ), suggesting that the partial expansion of the Fe–N bonds involving the N-heterocyclic ligands is critical to the rapid population of ligand-field states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Drivers of Water Use in the Agricultural Sector of the European Union 27

Population growth and the uncertain hazards that accompany climate change have put increasing pressure on the management and sustainability of water. It has a direct impact on agriculture and its domestic and international supply chain linkages. As one of the largest agricultural producers in the world, the European Union (EU) is particularly sensitive to changes in water availability. Therefore, here we perform a structural decomposition analysis based on the recently released EXIOBASE 3 database to examine in depth how changes in water input coefficients, in final demand and in technology have affected changes in water use across crops. Crop production consumes 99% of the direct water in agriculture. Our results show that the largest EU crop producers have experienced an increase in water use that is mostly driven by changes in technology. On the other hand, several Mediterranean countries, where water scarcity has been a problem for years, have decreased their water consumption mostly thanks to an improvement in their water intensity. Results by crop are consistent with those at the aggregated level except for vegetables of which water use changes have been primarily driven by changes in final demand and water intensity.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Fully quantum calculations of O 2 –N 2 scattering using a new potential energy surface: Collisional perturbations of the oxygen 118 GHz fine structure line

A proper description of the collisional perturbation of the shapes of molecular resonances is important for remote spectroscopic studies of the terrestrial atmosphere. Of particular relevance are the collisions between the $\text{O}_2$ and $\text{N}_2$ molecules—the two most abundant atmospheric species. In this work, we report a new highly accurate $\text{O}_2(\text{X}^3Σ^–_g)–\text{N}_2(\text{X}^1Σ^+_g)$ potential energy surface and use it for performing the first quantum scattering calculations addressing line shapes for this system. We use it to model the shape of the 118 GHz fine structure line in $\text{O}_2$ perturbed by collisions with $\text{N}_2$ molecules, a benchmark system for testing our methodology in the case of an active molecule in a spin triplet state. The calculated collisional broadening of the line agrees well with the available experimental data over a wide temperature range relevant for the terrestrial atmosphere. This work constitutes a step toward populating the spectroscopic databases with ab initio line shape parameters for atmospherically relevant systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Effect of collisions on the shape of the coherent population trapping resonance detected by the Ramsey method

We report on a theoretical model of the effect of coherent population trapping in alkali atoms in an optically thin gas cell with a buffer gas at a nonzero temperature in a pulsed laser field. The shape of the Ramsey resonance is analysed for two different temperature ranges, i. e. for a ‘cold’ atomic ensemble and for an ensemble of ‘hot’ atoms in a cell with a buffer gas. The influence of the hyperfine structure of the excited level on the shift of the central Ramsey resonance is investigated. (paper)

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Constructing high-fidelity halo merger trees in abacussummit

ABSTRACT Tracking the formation and evolution of dark matter haloes is a critical aspect of any analysis of cosmological N-body simulations. In particular, the mass assembly of a halo and its progenitors, encapsulated in the form of its merger tree, serves as a fundamental input for constructing semi-analytic models of galaxy formation and, more generally, for building mock catalogues that emulate galaxy surveys. We present an algorithm for constructing halo merger trees from abacussummit, the largest suite of cosmological N-body simulations performed to date consisting of nearly 60 trillion particles, and which has been designed to meet the Cosmological Simulation Requirements of the Dark Energy Spectroscopic Instrument (DESI) survey. Our method tracks the cores of haloes to determine associations between objects across multiple time slices, yielding lists of halo progenitors and descendants for the several tens of billions of haloes identified across the entire suite. We present an application of these merger trees as a means to enhance the fidelity of abacussummit halo catalogues by flagging and ‘merging’ haloes deemed to exhibit non-monotonic past merger histories. We show that this cleaning technique identifies portions of the halo population that have been deblended due to choices made by the halo finder, but which could have feasibly been part of larger aggregate systems. We demonstrate that by cleaning halo catalogues in this post-processing step, we remove potentially unphysical features in the default halo catalogues, leaving behind a more robust halo population that can be used to create highly accurate mock galaxy realizations from abacussummit.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Measurement of g 9/2 strength in the stretched 8 – state and other negative parity states via the 51 V (d,p) 52 V reaction

We performed a measurement of the 51 V (d,p) 52 V reaction at 16 MeV using the Florida State University Super-Enge Split-Pole Spectrograph (SE-SPS) to search for single-neutron transfer strength for the g 9/2 intruder orbit. Measurements of νg 9/2 strength with (d, p) reactions in the N = 29 isotones 49 Ca, 51 Ti, 53 Cr, and 55 Fe have concluded that much of the expected νg 9/2 strength is “missing”; that is, the summed strength is much smaller than the sum rule. In odd-odd N = 29 isotones, we expect a significant amount of νg 9/2 strength to be located in the “stretched” 8 – states with π $f$$^{n}_{7/2}$νg 9/2 structure that were systematically observed in the odd-odd N = 29 isotones via the (α,d) reaction. 52 V is the only one of these odd-odd isotones in which a stable target is available for single-neutron transfer reactions. We report on a determination of νg 9/2 strength for the stretched 8 – state and ten other negative parity states populated via L = 4 transfer in the 51 V(d, p) 52 V reaction. Furthermore, this is the first measurement of spectroscopic strength for L = 4 states in 52 V via (d, p). In total, the L = 4 strength observed here sums to only 28.9(11)% of the sum rule for g 9/2 neutron strength, a result that is consistent with the summed strengths observed in recent (d, p) measurements of the even-Z N = 29 isotones 51 Ti, 53 Cr, and 55 Fe. The (α,3 He) reaction and the use of particle-γ coincidences would provide more sensitivity to search for the missing g 9/2 strength.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Spectrum of embrittling potencies and relation to properties of symmetric-tilt grain boundaries

Grain boundaries in metallic materials can exist in a wide range of stable and metastable structures. In addition, the properties of a grain boundary may be altered through solute segregation. In this work, we present a formulation that combines the spectrum of embrittling potencies associated with solute segregation with site-occupancy statistics. As a prototype problem, we illustrate the relation between segregation and embrittlement in the case of S segregation to grain boundaries in Ni. To obtain a population of site segregation energies, we perform molecular statics calculations on 378 different symmetric-tilt grain boundaries and their free surface equivalents, using an embedded-atom method interatomic potential developed specifically for studying embrittlement. Our results show that it is important to consider both the energies associated with embrittlement and the probability of occupancy to describe the general embrittling nature of a grain boundary. When analyzed in isolation, certain grain boundaries show large embrittling potencies; however, that effect is diminished when the probability of S segregation to that grain boundary is considered within a polycrystal. We propose a new quantity, the embrittling estimator, which not only categorizes grain boundaries as embrittling or strengthening, but also considers site occupancy probabilities, so that the embrittlement behavior of grain boundaries within a network of grain boundaries can be compared. Finally, we examine the relationship between embrittlement behavior and innate grain boundary properties, such as the free volume, and find statistical evidence that the complex nature of embrittlement cannot be explained by linear correlations with excess volumes or energies. Ultimately, this combined approach provides a theoretical tool to assist grain boundary engineering of metastable alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Deer Vigilance and Movement Behavior Are Affected by Edge Density and Connectivity

ABSTRACT Animal behavior is an important component of individual, population, and community responses to anthropogenic habitat alteration. For example, antipredator behavior (e.g., vigilance) and animal movement behavior may both be important behavioral responses to the increased density of habitat edges and changes in patch connectivity that characterize highly modified habitats. Importantly, edge density and connectivity might interact, and this interaction is likely to mediate animal behavior: linear, edge‐rich landscape features often provide structural connectivity between patches, but the functional connectedness of patches for animal use could depend upon how edge density modifies animal vigilance and movement. Using remote cameras in large‐scale experimental landscapes that manipulate edge density (high‐ vs. low‐density edges) and patch connectivity (isolated or connected patches), we examined the effects of edge density and connectivity on the antipredator behavior and movement behavior of white‐tailed deer ( Odocoileus virginianus ). Deer vigilance was 1.38 times greater near high‐density edges compared to low‐density edges, regardless of whether patches were connected or isolated. Deer were also more likely to move parallel to connected high‐density edges than all other edge types, suggesting that connectivity promotes movement along high‐density edges. These results suggest that increases in edge density that accompany human fragmentation of existing habitats may give rise to large‐scale changes in the antipredator behavior of deer. These results also suggest that conservation strategies that simultaneously manipulate edge density and connectivity (i.e., habitat corridors) may have multiple effects on different aspects of deer behavior: linear habitat corridors were areas of high vigilance, but also areas where deer movement behavior implied increased movement along the habitat edge.

Bartel, Savannah L. [University of Wisconsin‐Madis↗
DOE OSTI2020

The role of building characteristics, demographics, and urban heat islands in shaping residential energy use

This study assesses the effects of residential building structure, socio-demographics, and ambient temperature conditions of a neighborhood to overall energy expenditures of a household. Using annual utility billing data, existing tax-lot records, temperature data, and U.S. Census demographic data, we ask two research questions: (1) What role do differences in neighborhood ambient heat, structural conditions and behavior play in helping to explain residential energy use? And (2) In what ways do energy expenditures spatially cluster in relation to urban heat islands? Using linear regression, spatial regression, and spatial clustering techniques, we evaluated the role of physical location of these households in relation to ambient temperatures. Significant positive relationships among energy expenditures and building size, average household size, White population, and population over 65 were observed; Significant negative relationships among energy expenditures and building density, renter population and population with a bachelor’s degree or higher were also observed. Negative relationships among morning and afternoon measures of heat, suggest that some areas spend less on energy use as a result of the neighborhood scale thermal environment. Spatial analysis of ambient temperature and energy expenditures show that energy use throughout the city is spatially clustered, with more affluent areas using more energy, regardless of whether heat islands are present. The results help to frame the role that increasing ambient temperatures in cities play in the spatial disparity in energy demand.

Residential Buildings, Energy Expenditure, Socio-d↗
DOE OSTI2026

Assessing the Impacts of Conformational Fluxionality on Copper(II/I) Electron Transfer Self-Exchange

Typical Cu(II/I) complexes exhibit hallmark structural changes during their electron transfer (ET) reactions that result from the (pseudo) Jahn-Teller distortions and changes in polarizability inherent to their d 10 / d 9 configurations. Given that such structural changes incur large reorganization energy penalties, slow the rates of ET are characteristic of these compounds. Notwithstanding, we recently reported a set of Cu(II/I) complexes that undergo significant and well-defined structural changes during their redox reactions yet exhibit rapid (> 10 5 M ‒1 s ‒1 ) ET self-exchange rate constants ( k 11 ). To explain these results we proposed a pre-equilibrium model in which inherent conformational fluxionality in one of the two oxidation states provides access to pathways involving lower reorganization energies during the ET event. Herein we report our results testing this hypothesis through the preparation and study of a homologous series of compounds exhibiting varying extents of con-formational fluxionality in the Cu(I) state. We characterize these compounds electrochemically, structurally, and by varia-ble temperature NMR spectroscopy to provide experimental evidence for increase fluxionality across the series. We then correlate the trend with increasing k 11 through NMR linewidth broadening experiments, further taking care to define the impacts of solvent impurities therein. Finally, the nature of the conformational rearrangements, and their relation to increased k 11 are explored computationally to reveal differential Boltzmann populations of conformers across the series. The cumulative results of these studies support a previously underappreciated strategy for overcoming barriers to slow ET kinetics: via the incorporation of conformational fluxionality.

Singh, Aditi↗
DOE OSTI2023

The Li + CaF → Ca + LiF chemical reaction under cold conditions

The calcium monofluoride (CaF) molecule has emerged as a promising candidate for precision measurements, quantum simulation, and ultracold chemistry experiments. Inelastic and reactive collisions of laser cooled CaF molecules in optical tweezers have recently been reported and collisions of cold Li atoms with CaF are of current experimental interest. In this paper, we report ab initio electronic structure and full-dimensional quantum dynamical calculations of the Li + CaF → LiF + Ca chemical reaction. The electronic structure calculations are performed using the internally contracted multi-reference configuration-interaction method with Davidson correction (MRCI + Q). An analytic fit of the interaction energies is obtained using a many-body expansion method. Furthermore, a coupled-channel quantum reactive scattering approach implemented in hyperspherical coordinates is adopted for the scattering calculations under cold conditions. Results show that the Li + CaF reaction populates several low-lying vibrational levels and many rotational levels of the product LiF molecule and that the reaction is inefficient in the 1–100 mK regime allowing sympathetic cooling of CaF by collisions with cold Li atoms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Disentangling Pauli Blocking of Atomic Decay from Cooperative Radiation and Atomic Motion in a 2D Fermi Gas

The observation of Pauli blocking of atomic spontaneous decay via direct measurements of the atomic population requires the use of long-lived atomic gases where quantum statistics, atom recoil, and cooperative radiative processes are all relevant. In this work, we develop a theoretical framework capable of simultaneously accounting for all these effects in the many-body quantum degenerate regime. We apply it to atoms in a single 2D pancake or arrays of pancakes featuring an effective Λ level structure (one excited and two degenerate ground states). We identify a parameter window in which a factor of 2 extension in the atomic lifetime clearly attributable to Pauli blocking should be experimentally observable in deeply degenerate gases with ~10 3 atoms. We experimentally observe a suppressed excited-state decay rate, fully consistent with the theory prediction of an enhanced excited-state lifetime, on the 1 S 0 – 3 P 1 transition in 87 Sr atoms.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Chemical-specific Parameters Dataset

The chemical-specific parameters dataset is searchable for physicochemical information for multiple chemicals simultaneously. After selecting chemicals of interest and the desired parameters, the RAIS will generate a table containing the values, chosen according to an established hierarchy. Results can be downloaded in Excel format. Over 40 parameters are available, including melting point, boiling point, density, density, vapor pressure, water solubility, and Henry’s Law constants. Thirteen primary sources are used to populate the dataset of chemical-specific parameters. These values should be used in cancer risk and noncancer hazard assessments for the calculation of preliminary remediation goals (PRGs), hazard characterization, and transport modeling. Users can select up to 1000 chemicals per query. The dataset supports environmental risk assessments, regulatory decision-making, and environmental planning with tools for benchmarking against risk-based standards. This structured approach ensures a robust evaluation of environmental risks tailored to regulatory needs.

Dolislager, Fred [Oak Ridge National Laboratory (O↗
DOE OSTI2023

DESI mock challenge: Halo and galaxy catalogues with the bias assignment method

We present a novel approach to the construction of mock galaxy catalogues for large-scale structure analysis based on the distribution of dark matter halos obtained with effective bias models at the field level. We aim to produce mock galaxy catalogues capable of generating accurate covariance matrices for a number of cosmological probes that are expected to be measured in current and forthcoming galaxy redshift surveys (e.g. two- and three-point statistics). The construction of the catalogues shown in this paper is part of a mock-comparison project within the Dark Energy Spectroscopic Instrument (DESI) collaboration. We use the bias assignment method ( BAM ) to model the statistics of halo distribution through a learning algorithm using a few detailed N-body simulations, and approximated gravity solvers based on Lagrangian perturbation theory. We introduce cosmic-web-dependent corrections to modelling redshift-space distortions at the N-body level – both in the halo and galaxy distributions –, as well as a multi-scale approach for accurate assignment of halo properties. Using specific models of halo occupation distributions to populate halos, we generate galaxy mocks with the expected number density and central-satellite fraction of emission-line galaxies, which are a key target of the DESI experiment. BAM generates mock catalogues with per cent accuracy in a number of summary statistics, such as the abundance, the two- and three-point statistics of halo distributions, both in real and redshift space. In particular, the mock galaxy catalogues display ~3%-10% accuracy in the multipoles of the power spectrum up to scales of k ~ 0.4 h -1 Mpc. We show that covariance matrices of two- and three-point statistics obtained with BAM display a similar structure to the reference simulation. BAM offers an efficient way to produce mock halo catalogues with accurate two- and three-point statistics and is able to generate a variety of multi-tracer catalogues with precise covariance matrices of several cosmological probes. We discuss future developments of the algorithm towards mock production in DESI and other galaxy-redshift surveys.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Voxel carving–based 3D reconstruction of sorghum identifies genetic determinants of light interception efficiency

Changes in canopy architecture traits have been shown to contribute to yield increases. Optimizing both light interception and light interception efficiency of agricultural crop canopies will be essential to meeting the growing food needs. Canopy architecture is inherently three-dimensional (3D), but many approaches to measuring canopy architecture component traits treat the canopy as a two-dimensional (2D) structure to make large scale measurement, selective breeding, and gene identification logistically feasible. We develop a high throughput voxel carving strategy to reconstruct 3D representations of sorghum from a small number of RGB photos. Our approach builds on the voxel carving algorithm to allow for fully automatic reconstruction of hundreds of plants. It was employed to generate 3D reconstructions of individual plants within a sorghum association population at the late vegetative stage of development. Light interception parameters estimated from these reconstructions enabled the identification of known and previously unreported loci controlling light interception efficiency in sorghum. The approach is generalizable and scalable, and it enables 3D reconstructions from existing plant high throughput phenotyping datasets. We also propose a set of best practices to increase 3D reconstructions’ accuracy.

3D plant reconstruction↗
DOE OSTI2024

Precise mass measurements of A = 133 isobars with the Canadian Penning Trap: Resolving the Q β − anomaly at 133Te

We report precision mass measurements of 133 Sb 133g,m Te, and 133g,m I, produced at CARIBU at Argonne National Laboratory's ATLAS facility and measured using the Canadian Penning Trap mass spectrometer. These masses clarify an anomaly in the 133 Te β-decay. The masses reported in the 2020 Atomic Mass Evaluation (M. Wang et al., 2021) produce Q B - ( 133 Te)=2920(6) keV; however, the highest-lying 133 I level populated in this decay is observed at E i = 2935.83(15) keV, resulting in an anomalous Q$^i_B-$ = -16(6)keV. Our new measurements give Q B - ( 133 Te)=2934.8(11) keV, a factor of five more precise, yielding Q$^i_B$ = -1.0(12) keV, a 3σ shift from the previous results. This resolves this anomaly, but indicates further anomalies in our understanding of the structure of this isotope.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Ion Distribution and Cation Exchange at Mica–Electrolyte Interfaces Probed with Deep Potential Molecular Dynamics

Here, we investigate the Stern layer structure and cation exchange mechanism at muscovite mica-electrolyte interfaces using nanosecond timescale molecular dynamics simulations based on deep neural network interatomic potentials trained on Density Functional Theory (DFT) data. Focusing on mica with exposed surface K + interfaced with aqueous NaCl and mica with surface Na + interfaced with KCl solution, we find that K + remains predominantly in inner-sphere configurations, while Na + exhibits notable populations in outer-sphere states. Most importantly, our simulations show that contact with an electrolyte solution results in the co-adsorption of multiple cation species, making the mica surface locally overcharged and thus reshaping the cation speciation in a manner that enhances the tendency of neighboring surface cations to desorb. These findings are consistent with recent experimental observations that co-adsorption of different cation species induces changes in cation speciation and slow kinetics of cation exchange at the muscovite-water interface, providing a basis for their detailed understanding.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Extracting halo independent information from dark matter electron scattering data

Direct detection experiments and the interpretation of their results are sensitive to the velocity structure of the dark matter in our galactic halo. Here we extend the formalism that deals with such astrophysics-driven uncertainties, originally introduced in the context of dark-matter-nuclear scattering, to include dark-matter-electron scattering interactions. Using mock data, we demonstrate that the ability to determine the correct dark matter mass and velocity distribution is depleted for recoil spectra which only populate a few low-lying bins, such as models involving a light mediator. We also demonstrate how this formalism allows one to test the compatibility of existing experimental data sets (e.g. SENSEI and EDELWEISS), as well as make predictions for possible future experiments (e.g. GaAs-based detectors).

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗