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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 847 records · Page 47
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Emergent temperature sensitivity of soil organic carbon driven by mineral associations

Abstract Soil organic matter decomposition and its interactions with climate depend on whether the organic matter is associated with soil minerals. However, data limitations have hindered global-scale analyses of mineral-associated and particulate soil organic carbon pools and their benchmarking in Earth system models used to estimate carbon cycle–climate feedbacks. Here we analyse observationally derived global estimates of soil carbon pools to quantify their relative proportions and compute their climatological temperature sensitivities as the decline in carbon with increasing temperature. We find that the climatological temperature sensitivity of particulate carbon is on average 28% higher than that of mineral-associated carbon, and up to 53% higher in cool climates. Moreover, the distribution of carbon between these underlying soil carbon pools drives the emergent climatological temperature sensitivity of bulk soil carbon stocks. However, global models vary widely in their predictions of soil carbon pool distributions. We show that the global proportion of model pools that are conceptually similar to mineral-protected carbon ranges from 16 to 85% across Earth system models from the Coupled Model Intercomparison Project Phase 6 and offline land models, with implications for bulk soil carbon ages and ecosystem responsiveness. To improve projections of carbon cycle–climate feedbacks, it is imperative to assess underlying soil carbon pools to accurately predict the distribution and vulnerability of soil carbon.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Electromagnetic properties of indium isotopes illuminate the doubly magic character of 100 Sn

Understanding the nuclear properties in the vicinity of 100 Sn, which has been suggested to be the heaviest doubly magic nucleus with proton number Z equal to neutron number N, has been a long-standing challenge for experimental and theoretical nuclear physics. In particular, contradictory experimental evidence exists regarding the role of nuclear collectivity in this region of the nuclear chart. Here, we provide further evidence for the doubly magic character of 100 Sn by measuring the ground-state electromagnetic moments and nuclear charge radii of indium (Z = 49) isotopes as N approaches 50 from above using precision laser spectroscopy. Our results span almost the complete range between the two major closed neutron shells at N = 50 and N = 82 and reveal parabolic trends as a function of the neutron number, with a clear reduction towards these two closed neutron shells. Furthermore, a detailed comparison between our experimental results and numerical results from two complementary nuclear many-body frameworks (density functional theory and ab initio methods) exposes deficiencies in nuclear models and establishes a benchmark for future theoretical developments.

100Sn↗
DOE OSTI2023

The Superfund Research Program Analytics Portal: linking environmental chemical exposure to biological phenotypes

The OSU/PNNL Superfund Research Program represents a longstanding collaboration to quantify Polycyclic Aromatic Hydrocarbons (PAHs) at various superfund sites in the Pacific Northwest and assess their potential impact on human health. To link the chemical measurements to biological activity, we describe the use of the zebrafish as a high-throughput developmental model of human exposure that provides quantitative measurements of the biological ramifications of exposure to toxicants. Toward this end, we have linked over 150 PAHs found at Superfund sites to the effect of these same chemicals in zebrafish, creating a rich dataset that links environmental exposure to biological response. To quantify this response, we have implemented a dose-response modelling pipeline to calculate benchmark dose parameters which enable potency comparison across over 500 chemicals and 10 zebrafish-specific phenotypes. Our portal provides public access to this dataset via an interactive web site designed to support exploration and re-use of these data by the scientific community at http://srp.pnnl.gov.

Gosline, Sara JC↗
DOE OSTI2020

A novel method to measure ion density in ICF experiments using x-ray spectroscopy of cylindrical tracers

The indirect drive approach to inertial confinement fusion has undergone important advances in the past few years. Improvements in temperature and density diagnostic methods are leading to more accurate measurements of the plasma conditions inside the Hohlraum and therefore to more efficient experimental designs. The implementation of dot spectroscopy has proven to be a versatile approach to extracting space- and time-dependent electron temperatures. In this method, a microdot of a mid-Z material is placed inside the Hohlraum and its K-shell emission spectrum is used to determine the plasma temperature. However, radiation transport of optically thick lines acting within the cylindrical dot geometry influences the outgoing spectral distribution in a manner that depends on the viewing angle. This angular dependence has recently been studied in the high energy density regime at the OMEGA laser facility, which allowed us to design and benchmark appropriate radiative transfer models that can replicate these geometric effects. By combining these models with the measurements from the dot spectroscopy experiments at the National Ignition Facility, we demonstrate here a novel technique that exploits the transport effects to obtain time-resolved measurements of the ion density of the tracer dots, without the need for additional diagnostics. Furthermore, we find excellent agreement between experiment and simulation, opening the possibility of using these geometric effects as a density diagnostic in future experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Electronic specific heat capacities and entropies from density matrix quantum Monte Carlo using Gaussian process regression to find gradients of noisy data

In this work, we present a machine learning approach to calculating electronic specific heat capacities for a variety of benchmark molecular systems. Our models are based on data from density matrix quantum Monte Carlo, which is a stochastic method that can calculate the electronic energy at finite temperature. As these energies typically have noise, numerical derivatives of the energy can be challenging to find reliably. In order to circumvent this problem, we use Gaussian process regression to model the energy and use analytical derivatives to produce the specific heat capacity. From there, we also calculate the entropy by numerical integration. We compare our results to cubic splines and finite differences in a variety of molecules in which Hamiltonians can be diagonalized exactly with full configuration interaction. We finally apply this method to look at larger molecules where exact diagonalization is not possible and make comparisons with more approximate ways to calculate the specific heat capacity and entropy.

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

Energy metric prediction for double insertion mutants via the RoseNet deep learning framework

Studying the structural and functional implications of protein mutations is an important task in computational biology and bioinformatics. We leverage our previously proposed RoseNet neural network architecture to predict energy metrics of proteins with double amino acid insertions or deletions (InDels). We train models on previously generated benchmark datasets containing the exhaustive double InDel mutations for three proteins, as well as an additional three proteins for which ∼145k random mutants, each with two InDels, have been generated. We expand on our previous work by evaluating three additional proteins and analyzing domain features that impact the prediction capabilities of RoseNet. These features include InDels into secondary structures and the solvent accessible surface area (SASA) scores of the residues. We uncover further evidence to support that RoseNet has a higher proficiency of generalizing to unseen residue combinations than unseen insertion positions. We also observe that RoseNet produces higher-quality predictions when inserting into a β-sheet over an α-helix. Additionally, when the insertions fall in an area of high SASA, RoseNet often displays better performance than inserting into areas of low SASA.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Extraction of ground-state nuclear deformations from ultrarelativistic heavy-ion collisions: Nuclear structure physics context

The collective-flow-assisted nuclear shape-imaging method in ultrarelativistic heavy-ion collisions (UHICs) has recently been used to characterize nuclear collective states. In this paper, we assess the foundations of the shape-imaging technique employed in these studies. We argue that some current UHIC nuclear imaging techniques neglect fundamental aspects of spontaneous symmetry breaking and symmetry restoration in colliding ions and incorrectly infer one-body multipole moments from studies of nucleonic correlations. Therefore, the impact of this approach on nuclear structure research has been overstated. Conversely, efforts to incorporate existing knowledge on nuclear shapes into analysis pipelines can be beneficial for benchmarking tools and calibrating models used to extract information from ultrarelativistic heavy-ion experiments.

Nuclear data analysis & compilation↗
DOE OSTI2023

Contribution of nuclear excitation electromagnetic form factors in C 12 and O 16 to the Coulomb sum rule

We report on empirical parametrizations of longitudinal and transverse nuclear excitation electromagnetic form factors in 12 C and 16 O. We extract the contribution of nuclear excitations to the normalized inelastic Coulomb sum rule [S L (q)] as a function of momentum transfer q and find that it is significant (0.29 ± 0.030 at q = 0.22 GeV). The total contributions of nuclear excitations to S L (q) in 12 C and 16 O are found to be equal within uncertainties. Since the cross sections for nuclear excitations are significant, the radiative tails from nuclear excitations should be included in precise calculations of radiative corrections to quasielastic electron scattering at low q and deep-inelastic electron scattering at large energy transfers ν. The parametrizations also serve as a benchmark in testing theoretical modeling of cross sections for excitation of nuclear states in electron and neutrino interactions on nuclear targets at low energies.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Search for inelastic boosted dark matter with the ICARUS detector at the Gran Sasso Underground National Laboratory

We present the result of a search for inelastic boosted dark matter using the data corresponding to an exposure of 0.13 kton · year , collected by the ICARUS T-600 detector during its 2012–2013 operational period at the INFN Gran Sasso Underground National Laboratory. The benchmark boosted dark matter model features a multiparticle dark sector with a U ( 1 ) ′ gauge boson, the dark photon. The kinetic mixing of the dark photon with the Standard Model photon allows for a portal between the dark sector and the visible sector. The inelastic boosted dark matter interaction occurs when a dark matter particle inelastically scatters with an electron in the ICARUS detector, producing an outgoing, heavier dark sector state which subsequently decays back down to the dark matter particle, emitting a dark photon. The dark photon subsequently couples to a Standard Model photon through kinetic mixing. The Standard Model photon then converts to an electron-positron pair in the detector. This interaction process provides a distinct experimental signature that consists of a recoil electron from the primary interaction and an associated electron-positron pair from the secondary vertex. After analyzing 4,134 triggered events, the search results in zero observed events. Exclusion limits are set in the dark photon mass and coupling ( m X , ε ) parameter space for several selected optimal boosted dark matter mass sets and cover previously unexplored parameter space. Published by the American Physical Society 2025

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Temperature-dependent lattice dynamics in iridium

The characterization of simple elemental systems is key to benchmarking first-principles modeling of electronic and vibrational behaviors of materials. A large body of literature has been built for most elemental systems in the periodic table. However, surprisingly little neutron work has been performed to probe the vibrational properties of iridium, likely due to its large neutron absorption cross section. Nonetheless, iridium is of significant scientific and technological interest due to large relativistic electron effects and electron-phonon coupling, particularly in strongly correlated iridate compounds. In this paper, we report temperature-dependent inelastic neutron scattering measurements of the vibrational properties of iridium, from which we extract key thermodynamic properties. To overcome the challenge of the large neutron absorption of iridium, we developed a simple post-processing correction procedure. The measured densities of phonon states compare well with quasiharmonic density functional theory calculations, although the obtained experimental phonon Grüneisen parameters are much larger than expected, reaching as high as γ=4.5, indicating substantial anharmonicity.

36 MATERIALS SCIENCE↗
DOE OSTI2024

First-principles determination of the phonon-point defect scattering and thermal transport due to fission products in ThO 2

This work presents the first-principles calculations of the lattice thermal conductivity degradation due to point defects in thorium dioxide using an iterative solution of the Pierels-Boltzmann transport equation. We have used the non perturbative Green’s function methodology to compute the phonon- point defect scattering rates that consider the local distortion around the point defect, including the mass difference changes, interatomic force constants, and structural relaxation near the point defects. The point defects considered in this work include the vacancy of thorium ($V$ $TH$ ) and oxygen ($V$ $O$ ), substitutions of helium ($He$ $Th$ ), krypton ($Kr$ $Th$ ), zirconium ($Zr$ $Th$ ), iodine ($I$ $Th$ ) and xenon ($Xe$ $Th$ ) in the thorium site, and the three different configurations of the Schottky defects. The results of the phonon-defect scattering rate reveal that, among all the considered intrinsic defects, the thorium vacancy and helium substitution in the thorium site scatter the phonon most due to the substantial changes in the force constant and structural distortions. The scattering of phonons due to the substitutional defects unveils that the zirconium atom scatters phonons the least, followed by xenon, iodine, krypton, and helium. This is contrary to the intuition that the scattering strength follows $He$ $Th$ > $Kr$ $Th$ > $Zr$ $Th$ > $I$ $Th$ > $Xe$ $Th$ based on the mass difference. This striking difference in the zirconium phonon scattering is due to the local chemical environment changes. Zirconium is an electropositive element with valency similar to thorium and, therefore, can bond with the oxygen atoms, thus creating less force constant variance compared to iodine, an electronegative element noble gas helium, xenon, and krypton. In conclusion, these results can serve as the benchmark for the analytical models and help the engineering-scale modeling effort for nuclear design.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Synthesis and electrical behavior of VO 2 thin films grown on SrRuO 3 electrode layers

VO 2 thin films were grown on conducting oxide underlayer SrRuO 3 buffered SrTiO 3 (111) and Si/SiO 2 substrates, respectively, using sputtering. X-ray diffraction phi-scans revealed the epitaxial nature of the VO 2 films grown on SrRuO 3 buffered SrTiO 3 and polycrystalline structure for films grown on SrRuO 3 buffered Si/SiO 2 . X-ray photoelectron spectroscopy confirms a dominant presence of V 4+ in both films and establishes a high-quality growth of single-phase VO 2 films. Temperature and electric-field driven metal-insulator-transition in both the in-plane and out-of-plane configurations were investigated. Depending on the configuration, the resistance change across the metal-insulator-transition varies from a factor of 1.57–3. The measured resistance in each state as well as the magnitude of resistance change were similar during temperature and electric-field driven metal-insulator-transition. To shed light on the suppressed metal-insulator-transition characteristics due to the current shunting effect from conducting SrRuO 3 bottom electrode, a distributed resistance network model is proposed and benchmarked against reports from the literature. Here, the results demonstrate the growth of high-quality VO 2 on conducting SrRuO 3 layers and their electrical behavior, which is of particular interest for all-oxide electronic devices utilizing phase transitions such as resistive memory and neuromorphic oscillators.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Canonical and Noncanonical Hamiltonian Operator Inference

SAND2024-08577O Canonical and Noncanonical Hamiltonian Operator Inference is research code that applies old and new model reduction algorithms to well-known and publicly available "toy" problems. It applies operator inference (OpInf) methods for model reduction to several benchmark hyperbolic partial differential equations: linear wave, Korteweg-de Vries, Benjamin-Bona-Mahoney, and linear elasticity. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

SciDAC↗
DOE OSTI2024

UMass 2-Body WEC Techno-Economic Assessment

The University of Massachusetts (UMass) is developing a 2-body wave energy converter (WEC) device that is converting mechanical power into electricity using a mechanical motion rectifier that allows the system to couple to a flywheel. UMass has completed numerical modeling, wave tank testing, and PTO sub-system testing and needed assistance in developing a techno-economic model to enable optimization of their topology, comparison to a generic heaving point absorber topology, and guide the next steps in their development efforts. The core objective was to develop a techno-economic approach and modeling tool that allows benchmarking of the two topologies across a wide range of scales to evaluate their respective competitiveness in different application spaces. This data includes the final report as well as a supporting spreadsheet containing the data produced for this report.

16 TIDAL AND WAVE POWER↗
DOE OSTI2020

Drop Analysis of the Advanced Test Reactor Fresh Fuel Shipping Container with Heavier Low-Enriched Uranium Fuel Contents

The Advanced Test Reactor Fresh Fuel Shipping Container (ATR FFSC) is a rectangular stainless steel container used for shipping radioactive material. The container is described in the ATR FFSC Safety Analysis Report (SAR). Per the ATR FFSC SAR, the ATR FFSC is designated a Type AF-96 packaging per the definition of 10 CFR §71.4, and was originally designed to transport high enriched uranium (HEU) reactor fuel elements for the Advanced Test Reactor (ATR), the Advanced Test Reactor Critical (ATRC) facility, the Massachusetts Institute of Technology Reactor (MITR), and the University of Missouri Research Reactor (MURR). The Department of Energy, National Nuclear Security Administration’s (NNSA), Office of Material Management and Minimization (M3) is working with the Idaho National Laboratory (INL) to develop and qualify new low enriched uranium (LEU) fuels and technologies for use in the ATR, ATRC, MITR, and MURR reactors. The LEU fuel elements will weigh significantly more than the current HEU designs and, combined with their associated Fuel Handling Enclosures for packaging, some configurations will exceed the 50 lbf used in the ATR FFSC qualifying drop tests. There are LEU versions of MITR, MURR, and ATR fuel elements. However, for this evaluation, drop analysis of the ATR FFSC with only the heavier ATR Low Enrichment (LOWE) fuel element is considered in this evaluation because the LOWE fuel element is the heaviest of the considered LEU fuel elements. The ATR HEU fuel element and the ATR LOWE fuel element are identical in every design aspect except for the fuel meat inside the 19 fuel plates. The LEU fuel meats are made using a U-10Mo high-density foil rather than uranium dispersed in aluminum in the HEU fuel elements. The high density of the uranium in the LEU fuel meat increases the LOWE fuel element weight to just under 44 lbf (versus the 22.1 lbf weight of the tested ATR HEU fuel element). ATR fuel elements are placed in a thin-gauge aluminum weldment called a "Fuel Handling Enclosure" during packaging. The Fuel Handling Enclosure is used to cover and protect the element during loading and unloading operations. The ATR Fuel Handling Enclosure weighs about 15 lbf per the drawings in the ATR FFSC SAR and the weight is accounted for in this evaluation. Transporting the heavier LEU fuel elements require evaluation of two issues. The first is the effect of the increased mass of the LEU fuel elements on the survivability of the ATR FFSC package following the requisite drop qualifications. The second is the effect of the increased mass of the fuel plates on the fuel element during the same drops. The ATR FFSC containing an ATR HEU fuel element in an ATR Fuel Handling Enclosure was physically dropped multiple times to qualify the container as a Type AF-96 package. The ATR FFSC SAR describes the drop tests performed with an actual ATR HEU fuel element weighing 22.1 lbf contained in a 14.3 lbf Fuel Handling Enclosure for a total payload of 36.4 lbf. Those drop tests showed that the ATR FFSC maintained containment of the ATR HEU fuel element and the fuel element was not significantly damaged. (Containment herein is not defined as a leak tight but is retention of the radioactive contents.) The purpose of the evaluation is to analytically show that, for a similar set of tests, the ATR FFSC maintains containment of the heavier ATR LOWE fuel element and to assess the damage to the fuel element during the drops. The approach was to create finite element analysis (FEA) models that produce the same results as the physical drops. Those models were then used as the benchmarks for the follow-on analyses using the heavier contents. FEA models of the drops of ATR FFSC using up to a 115 lbf fuel element were run and evaluated. Likewise, drops of a LOWE fuel element weighing 44 lbf in the ATR FFSC were run and evaluated. It is important to note that this report was done at the quality level necessary to be included in a nuclear facility safety basis. However, it is not the intent of this report to conclude the suitability of the ATR FFSC for transporting the heavier payloads. This report only describes the results of the FEA as related to the required drop scenarios. Incorporation of the FEA into the safety basis will be evaluated by the ATR FFSC design authority. The physical drop tests of the HEU fuel element and FEA drop analysis for the LOWE fuel element showed noteworthy damage to the fuel plates. An aluminum protective block was conceived to mitigate the damage. The concept requires the blocks to be placed in the fuel element between the end boxes and fuel plates. Additional FEA drop analyses were performed using the protective block. The addition of the blocks is primarily intended to mitigate the damage to the LOWE fuel element fuel plates. However, FEA drop analyses of the ATR HEU fuel element with the blocks were also performed and included for information.

42 ENGINEERING↗
DOE OSTI2022

Initiating a Roadmap for Solar Fuels R&D: Imagining Beyond Thermochemical Cycles

Sandia National Laboratories in collaboration with the National Renewable Energy Laboratory outline a framework for developing a solar fuels roadmap based on novel concepts for hybridizing gas-splitting thermochemical cycle s with high-temperature electro chemical steps. We call this concept SoHyTEC, a Solar Hybrid Thermochemical-Electrochemical Cycle. The strategy focuses on transforming purely thermochemical cycles that split water (H 2 O) and carbon dioxide (CO 2 ) to produce hydrogen (H 2 ) and carbon monoxide (CO) , respectively, the fundamental chemical building blocks for diverse fuels and chemicals , by substituting thermochemical reactions with high-temperature electrochemical steps. By invoking high-temperature electrochemistry, the energy required to complete the gas-splitting cycle is divided into a thermal component (process temperature) and an electrical component (applied voltage). These components, sourced from solar energy, are independently variable knobs to maximize overall process efficiency. Furthermore, a small applied voltage can reduce cycle process temperature by hundreds of degrees , opening the door to cost-effective solar concentrators and practical receiver/reactor de signs. Using the SoHyTEC concept as a backdrop, we outline a framework that advocates developing methods for automating information gathering, critically evaluating thermochemical cycles for adapting into SoHyTEC, establishing requirements based on thermodynamic analysis, and developing a model-based approach to benchmarking a SoHyTEC system against a baseline concentrating solar thermal integrated electrolysis plant. We feel these framework elements are a necessary precursor to creating a robust and adaptive technology development roadmap for producing solar fuels using SoHyTEC. In one example, we introduce high-temperature electrochemistry as a method to manipulate a fully stoichiometric two-step metal oxide cycle that circumvents costly separation processes and ultra-high cycle temperatures. We also identify and group water-splitting chemistries that are conceptually amenable to hybridization.

14 SOLAR ENERGY↗
DOE OSTI2022

Joint LLNL, LANL, SNL, and IRSN High Multiplication Subcritical (Multiplicity) Benchmark Experiments Execution Plan (IER-518 CED-3a)

As part of the experiment design and planning, the critical experiment design team (CEDT), as well as additional stakeholders, convened a series of meetings to discuss the goals and requirements of execution for this experiment. The slides from these meetings are attached in Appendix A. The following sections summarize the outcome of those discussions and present the planned experimental configurations and measurements. The stated goals of this experiment are as follows: 1) Measure time-tagged list-mode data for configurations exceeding neutron multiplication of 100; 2) Provide intercomparison between LLNL, LANL, and IRSN detector systems and methodologies; 3) Generate experiment execution report(s) useful to a fundamental physics benchmark for the ICSBEP; 4) Leverage existing critical experiment and detector system benchmarks to limit required modeling and uncertainty analysis.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Performance Evaluation of LPBF Manufactured 316H Components

This work represents the continuation of a benchmark study that includes modeling, fabrication and characterization as demonstration to support industry’s adoption of advanced manufacturing processes in a variety of structures. This comprehensive study investigated the feasibility of using additive manufacturing (AM) technologies, specifically Laser Powder Direct Energy Deposition (LP-DED) and Laser Powder Bed Fusion (LPBF), to produce complex nuclear microreactor components using 316H stainless steel. The research focused on manufacturing an expanded elbow pipe component with transitioning sections, which are traditionally difficult and costly to produce through conventional manufacturing methods. The overall study’s primary objectives are therefore demonstrating AM viability for nuclear applications, optimizing process parameters, developing comprehensive material characterization protocols, validating computational modeling approaches, and establishing manufacturing guidelines for complex geometries. Although the initial work included the phased approach of cubical, upscaled cylindrical components, it is to enable to obtain more knowledge for the printing of the expanded elbow structure. The project achieved significant progress in process development by successfully optimizing LP-DED parameters to achieve 99.16-99.97% relative density in 316H stainless steel components. Through systematic evaluation of sixteen cube samples with varied laser powers (400-700W) and scan speeds (600-900 mm/min), optimal processing windows were identified at 500-550W with 600-700 mm/min or 650-700W with 650-900 mm/min scan speeds. The DED manufactured 316H demonstrated mechanical properties comparable or superior to wrought materials, with Young's modulus ranging from 153-208 GPa and controlled microstructural characteristics including greater than 95% face-centered cubic (FCC) phases and engineered cellular structures with sizes between 3.23-6.17 µm.

36 MATERIALS SCIENCE↗