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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Accessing metal-specific orbital interactions in C–H activation with resonant inelastic X-ray scattering

Photochemically prepared transition-metal complexes are known to be effective at cleaving the strong C–H bonds of organic molecules in room temperature solutions. There is also ample theoretical evidence that the two-way, metal to ligand (MLCT) and ligand to metal (LMCT), charge-transfer between an incoming alkane C–H group and the transition metal is the decisive interaction in the C–H activation reaction. What is missing, however, are experimental methods to directly probe these interactions in order to reveal what determines reactivity of intermediates and the rate of the reaction. Here, using quantum chemical simulations we predict and propose future time-resolved valence-to-core resonant inelastic X-ray scattering (VtC-RIXS) experiments at the transition metal L-edge as a method to provide a full account of the evolution of metal–alkane interactions during transition-metal mediated C–H activation reactions. For the model system cyclopentadienyl rhodium dicarbonyl (CpRh(CO) 2 ), we demonstrate, by simulating the VtC-RIXS signatures of key intermediates in the C–H activation pathway, how the Rh-centered valence-excited states accessible through VtC-RIXS directly reflect changes in donation and back-donation between the alkane C–H group and the transition metal as the reaction proceeds via those intermediates. We benchmark and validate our quantum chemical simulations against experimental steady-state measurements of CpRh(CO) 2 and Rh(acac)(CO)2 (where acac is acetylacetonate). Our study constitutes the first step towards establishing VtC-RIXS as a new experimental observable for probing reactivity of C–H activation reactions. More generally, the study further motivates the use of time-resolved VtC-RIXS to follow the valence electronic structure evolution along photochemical, photoinitiated and photocatalytic reactions with transition metal complexes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Quantifying uncertainties due to irreducible three-body forces in deuteron-nucleus reactions

Deuteron-induced nuclear reactions are an essential tool for probing the structure of nuclei as well as astrophysical information such as (n, γ) cross sections. The deuteron-nucleus system is typically described within a Faddeev three-body model consisting of a neutron (n), a proton (p), and the target nucleus (A) interacting through pairwise phenomenological potentials. While Faddeev techniques enable the exact description of the three-body dynamics, their predictive power is limited in part by the omission of irreducible neutron-proton-nucleus three-body force (n–p–A 3BF). Here, our goal is to quantify systematic uncertainties stemming from the reduction of deuteron-nucleus (d + A) dynamics to a picture of three pointlike nuclear clusters interacting via pairwise nucleon-nucleus forces, using as testing grounds d + α scattering and the 6 Li ground state. We particularly focus on quantifying uncertainties arising from the full antisymmetrization of the (A + 2)-body system with the target nucleus fixed in its ground state. We adopt the ab initio no-core shell model coupled with the resonating group method (NCSM/RGM) to compute microscopic n–α and p–α interactions, and use them in a three-body description of the d + α system by means of momentum-space Faddeev-type equations. Simultaneously, we also carry out ab initio calculations of d + α scattering and 6 Li ground state by means of six-body NCSM/RGM calculations to serve as a benchmark for the three-body model predictions given by the Faddeev calculations. By comparing the Faddeev and NCSM/RGM results, we show that the irreducible n–p–α 3BF has a non-negligible effect on bound state and scattering observables alike. Specifically, the Faddeev approach yields a 6 Li ground state that is approximately 600 keV shallower than the one obtained with the NCSM/RGM. Additionally, the Faddeev calculations for d + α scattering yield a 3 + resonance that is located approximately 400 keV higher in energy compared to the NCSM/RGM result. The shape of the d + α angular distributions computed using the two approaches also differ, owing to the discrepancy in the predictions of the 3 + resonance energy. The Faddeev three-body model predictions for d + α scattering and 6 Li using microscopic n–α and p–α potentials differ from those computed microscopically with the NCSM/RGM. These discrepancies are due to the n–p–α 3BF, which arises from two-nucleon exchange terms in the microscopic d–α interaction and are not accounted for in the three-body model Faddeev calculations. This study lays the foundation for future parametrizations of the 3BF due to Pauli exclusion principle effects in improved three-body calculations of deuteron-induced reactions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

10 kV Class 14 MHz Isolated Power Supply

This paper presents a single-switch based isolated power supply, utilizing a PCB based core-less transformer to achieve high inter-winding isolation and low common-mode capacitance. Detailed design procedure, considering the transformer to achieve full range ZVS, minimize voltage stress and minimize RMS currents is presented. The proposed methodology is experimentally validated at 14 MHz, with a load variation of 10:1 in output power and a maximum output power of 4 W. The proposed power supply is useful in applications such as MV gate drives and sensors.

Tessaro Andrade, Elvey [ORNL] (ORCID:0009000225919↗
DOE OSTI2020

Analyzing Deep Learning Model Inferences for Image Classification using OpenVINO

It may be desirable to execute deep learning model inferences on an integrated GPU at the edge. While such GPUs are much less powerful than discrete GPUs, it is able to deliver higher floating-point operations per second than a CPU located on the same die. For edge devices, the benefit of moving to lower precision with minimal loss of accuracy to obtain higher performance is also attractive. Hence, we chose 14 deep learning models for image classification to evaluate their inference performance with the OpenVINO toolkit. Then, we analyzed the implementation of the fastest inference model of all the models. The experimental results are promising. Compared to the performance of full-precision (FP32) models, the speedup of the 8-bit (INT8) quantization ranges from 1.02 to 1.56 on an Intel (R) Xeon (R) 4-core CPU, and the speedup of the FP16 models ranges from 1.1 to 2 on an Intel (R) Iris (TM) Pro GPU. For the FP32 models, the GPU is on average 1.5X faster than the CPU.

CPU↗
DOE OSTI2020

Weak-lensing Analysis of X-Ray-selected XXL Galaxy Groups and Clusters with Subaru HSC Data

We present a weak-lensing analysis of X-ray galaxy groups and clusters selected from the XMM-XXL survey using the first-year data from the Hyper Suprime-Cam (HSC) Subaru Strategic Program. Our joint weaklensing and X-ray analysis focuses on 136 spectroscopically confirmed X-ray-selected systems at 0.031 6 z 6 1.033 detected in the 25 deg2 XXL-N region, which largely overlaps with the HSC-XMM field. With high-quality HSC weak-lensing data, we characterize the mass distributions of individual clusters and establish the concentration–mass (c–M) relation for the XXL sample, by accounting for selection bias and statistical effects and marginalizing over the remaining mass calibration uncertainty. We find the mass-trend parameter of the c–M relation to be β = -0.07 ± 0.28 and the normalization to be c200 = 4.8 ± 1.0 (stat) ± 0.8 (syst) at M 200 = 1014h -1M and z = 0.3. We find no statistical evidence for redshift evolution. Our weaklensing results are in excellent agreement with dark-matter-only c–M relations calibrated for recent ΛCDM cosmologies. The level of intrinsic scatter in c200 is constrained as σ(ln c 200 ) < 24% (99.7% CL), which is smaller than predicted for the full population of ΛCDM halos. This is likely caused in part by the X-ray selection bias in terms of the cool-core or relaxation state. We determine the temperature–mass (TX–M 500 ) relation for a subset of 105 XXL clusters that have both measured HSC lensing masses and X-ray temperatures. The resulting TX–M 500 relation is consistent with the self-similar prediction. Our TX–M 500 relation agrees with the XXL DR1 results at group scales but has a slightly steeper mass trend, implying a smaller mass scale in the cluster regime. The overall offset in the TX–M 500 relation is at the ~ 1.5σ level, corresponding to a mean mass offset of (34 ± 20)%. We also provide bias-corrected, weak-lensing-calibrated M 200 and M 500 mass estimates of individual XXL clusters based on their measured X-ray temperatures.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

A Semi-analytical Model for Stellar Evolution in AGN Disks

Disks of gas accreting onto supermassive black holes may host numerous stellar-mass objects, formed within the disk or captured from a nuclear star cluster. We present a simplified model of stellar evolution in these dense environments, which exhibits exceptional agreement with full stellar evolution calculations at a minuscule fraction of the cost. Although the model presented here is limited to stars burning hydrogen in their cores, it is sufficient to determine the evolutionary fate of disk-embedded stars: whether they proceed to later stages of nuclear burning and leave behind a compact remnant, reach a quasi-steady state where mass loss and accretion balance one another, or whether accretion proceeds faster than stellar structure can adjust, causing a runaway. We highlight how various disk parameters and phenomena such as gap opening affect stellar evolution outcomes. We also highlight how our model can accommodate time-varying conditions, such as those experienced by a star on an eccentric orbit, and can couple to N -body integrations. This model will enable more detailed studies of stellar populations and their interaction with accretion disks than have previously been possible.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Selected 3D Flash-X Checkpoints for the Long-Time Evolution of a 9.6 Solar-Mass Core-Collapse Supernova Model

This dataset contains selected 3D Flash-X checkpoint files from the long-time evolution of a low-energy core-collapse supernova explosion of a 9.6 Msun zero-metallicity, low-mass iron-core progenitor. The checkpoints span the shock-breakout phase through the young-remnant phase, ending at approximately 3 yr after core bounce. The dataset is intended for follow-up analysis and post-processing, especially radiation-transport calculations using the hydrodynamic and compositional structure of the ejecta. For a full description of the numerical setup, physical assumptions, limitations, and interpretation of the simulation, users should refer to the associated paper.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

First tungsten radiation studies in DIII-D’s ITER baseline demonstration discharges

Abstract ITER Baseline Scenario plasmas were studied in DIII-D using krypton and xenon gases as a proxy for the tungsten that will be present in ITER. These impurities were chosen for having the same radiative loss rate Lz as tungsten would exhibit in the hotter ITER core. Results show that the scenario with these core radiators spans the range of impurity concentration and W radiated fraction expected for ITER, and up to 50% higher values, explored at zero injected torque, as well as 1 Nm and full co-torque injection with T ∼ 3 Nm. Stationary discharges with duration >2–4 τ R are achieved with f rad ⩾ 30% leading to a reduction in confinement of ∼10%, and a comparison with real metal radiators in the same range of f rad shows that the higher Lz at the lower temperatures in these plasmas yields too pessimistic results on the survivability and performance of this scenario in ITER. Simulations of ITER power balance including W radiation show that with concentration up to three times higher than in the DIII-D plasmas the scenario can be stationary, remaining at acceptable core radiated fraction values.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Structure-controlled intramolecular charge transfer in asymmetric pyrene-based luminogens: synthesis, characterization and optical properties

Full-colour emitting materials have been widely studied driven by their promising potential application in fluorescence imaging and optoelectronic devices. In this paper, the synthesis and charactization of four asymmetric D–A type pyrene-based luminogens 2 is presented. Here, the experimental results revealed that this type of pyrene derivative possesses tunable optical properties by introducing D/A groups at the 1-, 3-positions and K-region (5-position) of the pyrene core. Wide emission bands from deep blue (429 nm) to yellow (567 nm) were obtained in different solutions or states. Combined with the theoretical calculations, this work provides an efficient strategy to develop pyrene-based full-colour photoelectric materials.

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

Early experiences on the OLCF Frontier system with AthenaPK and Parthenon–Hydro

The Oak Ridge Leadership Computing Facility (OLCF) has been preparing the nation's first exascale system, Frontier, for production and end users. Frontier is based on HPE Cray's new EX architecture and Slingshot interconnect and features 74 cabinets of optimized 3rd Gen AMD EPYC CPUs for HPC and AI and AMD Instinct 250X accelerators. As a part of this preparation, “real-world” user codes have been selected to help assess the functionality, performance, and usability of the system. This article describes early experiences using the system in collaboration with the Hamburg Observatory for two selected codes, which have since been adopted in the OLCF test harness. Experiences discussed include efforts to resolve performance variability and per-cycle slowdowns. Results are shown for a performance portable astrophysical magnetohydronamics code, AthenaPK, and a mini-application stressing the core functionality of a performance portable block-structured adaptive mesh refinement framework, Parthenon-Hydro. Here, these results show good scaling characteristics to the full system. At the largest scale, the Parthenon-Hydro miniapp reaches a total of $1.7$ $\times$ $10^{13}$ zone-cycles/s on 9216 nodes (73,728 logical GPUs) at ≈92% weak scaling parallel efficiency (starting from a single node using a second-order, finite-volume method).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

From chiral effective field theory to perturbative QCD: A Bayesian model mixing approach to symmetric nuclear matter

Constraining the equation of state (EOS) of strongly interacting, dense matter is the focus of intense experimental, observational, and theoretical effort. Chiral effective field theory (𝜒⁢EFT ) can describe the EOS between the typical densities of nuclei and those in the outer cores of neutron stars, while perturbative QCD (pQCD) can be applied to properties of deconfined quark matter, both with quantified theoretical uncertainties. However, describing the full range of densities in between with a single EOS that has well-quantified uncertainties is a challenging problem. Bayesian multimodel inference from 𝜒⁢EFT and pQCD can help bridge the gap between the two theories. In this work, we introduce a correlated Bayesian model mixing framework that uses a Gaussian process (GP) to assimilate different information into a single QCD EOS for symmetric nuclear matter. The present implementation uses a stationary GP to infer this mixed EOS solely from the EOSs of 𝜒⁢EFT and pQCD while accounting for the truncation errors of each theory. The GP is trained on the pressure as a function of number density in the low- and high-density regions where 𝜒⁢EFT and pQCD are, respectively, valid. We impose priors on the GP kernel hyperparameters to suppress unphysical correlations between these regimes. This, together with the assumption of stationarity, results in smooth 𝜒⁢EFT-to-pQCD curves for both the pressure and the speed of sound. We show that using uncorrelated mixing requires uncontrolled extrapolation of at least one of 𝜒⁢EFT or pQCD into regions where the perturbative series breaks down and leads to an acausal EOS. Here, we also discuss extensions of this framework to nonstationary and less differentiable GP kernels, its future application to neutron-star matter, and the incorporation of additional constraints from nuclear theory, experiment, and multimessenger astronomy.

Bayesian methods↗
DOE OSTI2026

Final Technical Report - Center for Simulation of Fusion Relevant RF Actuators

We have developed a suite of 3D electromagnetic field solvers, both FEM and FDTD based, that account for the RF antenna and vacuum vessel geometries with unprecedented accuracy. Workflows were developed that make it possible to translate CAD models for the antenna and vacuum vessel to physics meshes for RF wave simulation. Nonlinear RF sheath formation has been incorporated self-consistently as a boundary condition in these solvers. We have also carried out extensive studies of the impact of RF sheaths on the ion energy angle distribution at plasma-material interfaces, using high fidelity particle-in-cell codes. Comprehensive simulation models were developed to assess the impact of blob-like edge turbulence on RF wave propagation and the impact of the RF ponderomotive force on the plasma scrape-off layer (SOL). A fluid transport solver for the far-SOL was also developed which accounts for the high parallel to perpendicular heat anisotropy on an unstructured mesh, thus making it possible to precisely represent an antenna structure in the presence of edge transport. Finally we have developed a hierarchy of core wave propagation and absorption models that self-consistently combine continuum Fokker Planck and Monte Carlo treatments of fast ion evolution with ICRF full-wave field solvers and continuum Fokker Planck treatments of fast electron evolution with both full-wave and ray tracing models.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

A Novel and Scalable Method for Microencapsulating Salt Hydrate Phase Change Materials in Core–Shell Fibers

Phase change materials (PCMs) are in high demand for applications such as thermal energy storage in buildings, electronics cooling, and thermal management of electric vehicle batteries and data centers. Among these materials, salt hydrate PCMs are particularly attractive due to their high thermal energy storage capacity and low cost. However, they suffer from two major issues: leakage in the melted phase and phase segregation during phase transitions. Microencapsulation is the primary process capable of addressing both of these challenges. However, there is no reliable or scalable method available for microencapsulating salt hydrate PCMs. As a result, the full potential of salt hydrates for building and data center applications has yet to be realized. In this work, we present an innovative method for the microencapsulation of salt hydrate PCMs using a co‐axial pushing technique. This process creates core–shell fibers, with the salt hydrate as the core and a polymer as the shell. Our approach demonstrates strong potential for scalable microencapsulation of salt hydrate PCMs. In conclusion, achieving scalability could enable their widespread use in applications such as data center cooling, battery thermal management, and building climate control.

Sharma, Jaswinder [Oak Ridge National Laboratory (↗
DOE OSTI2022

Global relationships in tree functional traits

Due to massive energetic investments in woody support structures, trees are subject to unique physiological, mechanical, and ecological pressures not experienced by herbaceous plants. Despite a wealth of studies exploring trait relationships across the entire plant kingdom, the dominant traits underpinning these unique aspects of tree form and function remain unclear. Here, by considering 18 functional traits, encompassing leaf, seed, bark, wood, crown, and root characteristics, we quantify the multidimensional relationships in tree trait expression. We find that nearly half of trait variation is captured by two axes: one reflecting leaf economics, the other reflecting tree size and competition for light. Yet these orthogonal axes reveal strong environmental convergence, exhibiting correlated responses to temperature, moisture, and elevation. By subsequently exploring multidimensional trait relationships, we show that the full dimensionality of trait space is captured by eight distinct clusters, each reflecting a unique aspect of tree form and function. Collectively, this work identifies a core set of traits needed to quantify global patterns in functional biodiversity, and it contributes to our fundamental understanding of the functioning of forests worldwide.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Helicon edge heating in Proto-MPEX: Azimuthally resolved RF modeling

The Material Plasma Exposure eXperiment (MPEX) is a linear device under construction at ORNL. MPEX employs a variety of heating systems, including a helicon antenna, which is the subject of this work. Lacking a resonant absorption mechanism, as tokamaks have, modeling the RF power absorption in such antennas requires detailed consideration of cold collisional physics. Previous modeling of the heating in this antenna was done exclusively in 2D, assuming axisymmetry and a single azimuthal mode number m = 1⁠. In this study, we introduce a fully 3D model. By including the full 3D physics, with its self-consistent geometry-imposed azimuthal spectrum, we are able to reproduce the experimentally observed transition from edge heating to core heating.

Tierens, Wouter [Oak Ridge National Laboratory (OR↗
DOE OSTI2023

Literature Review and Experimental Observations of the Effects of Salinity, Hardness, Lithology, and ATBS Content on HPAM Polymer Retention for the Milne Point Polymer Flood

Summary At the Milne Point polymer flood (North Slope of Alaska), polymer retention is dominated by the clay, illite. Illite, and kaolinite cause no delay in polymer propagation in Milne Point core material, but they reduce the effective polymer concentration and viscosity by a significant amount (e.g., 30%), thus reducing the efficiency of oil displacement until the full injected polymer concentration is regained [which requires several pore volumes (PVs) of throughput]. This work demonstrates that polymer retention on illite is not sensitive to monovalent ion concentration, but it increases significantly with increased divalent cation concentration. The incorporation of a small percentage of acrylamido tertiary butyl sulfonic acid (ATBS) monomers into hydrolyzed polyacrylamide (HPAM) polymers is shown to dramatically reduce retention. The results are discussed in context with previous literature reports. Bridging adsorption was proposed as a viable mechanism to explain our results. Interestingly, an extensive literature review reveals that polymer retention (on sands and sandstones) is typically only modestly sensitive to the presence of oil. Extensive examination of the literature on inaccessible pore volume (IAPV) suggests the parameter was commonly substantially overestimated, especially in rock/sand more permeable than 500 md (which comprises the vast majority of existing field polymer floods).

Engineering↗
DOE OSTI2025

Evaluating design safety margins in the American Society of Mechanical Engineers graphite core components design-by-analysis assessments

Graphite is an important material being used for core components in next-generation high-temperature gas-cooled nuclear reactors. The selection of graphite grade for a specific Designer is a complex task, dependent on reactor conditions, component functionality, and required reliability. The American Society of Mechanical Engineers (ASME) provides two semi-probabilistic design-by-analysis assessments to evaluate graphite core components against design reliability targets. The simplified assessment uses a 2-parameter Weibull distribution to describe the graphite grade’s tensile-strength distribution to establish component stress limits. The full assessment uses the 3-parameter Weibull distribution and a modified Weakest-Link Theory approach to calculate a component design probability of failure. The paper defines recommended assessment rules, which are the as-written simplified assessment and the full assessment with parameter lower bounds, the modulus update with threshold reduction, and the 2027 grouping rules. Code rules are applied to three grades: 2114, IG-110, and NBG-18. The baseline margin calculation is developed using the experimental tensile dogbone specimen. Percent margin is defined as the percent reduction in the median experimental load to obtain the allowable load per ASME assessments. Under the recommended rules, the SRC–1 margin in the simplified assessment ranged from 40.2 % to 52.7 % among the grades in this study and from 36.1 % to 49.8 % in the full assessment. The full assessment only decreases the margins by 2.5–4.5 % for the SRC-1 components and 0–1.5 % for the SRC-2 components for this baseline case. Margin is inversely related to material median strength (i.e., the strongest grade, 2114, has the lowest margin).

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Melting and defect transitions in FeO up to pressures of Earth’s core-mantle boundary

The high-pressure melting curve of FeO controls key aspects of Earth’s deep interior and the evolution of rocky planets more broadly. However, existing melting studies on wüstite were conducted across a limited pressure range and exhibit substantial disagreement. Here we use an in-situ dual-technique approach that combines a suite of >1000 x-ray diffraction and synchrotron Mössbauer measurements to report the melting curve for Fe 1-x O wüstite to pressures of Earth’s lowermost mantle. We further observe features in the data suggesting an order-disorder transition in the iron defect structure several hundred kelvin below melting. This solid-solid transition, suggested by decades of ambient pressure research, is detected across the full pressure range of the study (30 to 140 GPa). At 136 GPa, our results constrain a relatively high melting temperature of 4140 ± 110 K, which falls above recent temperature estimates for Earth’s present-day core-mantle boundary and supports the viability of solid FeO-rich structures at the roots of mantle plumes. The coincidence of the defect order-disorder transition with pressure-temperature conditions of Earth’s mantle base raises broad questions about its possible influence on key physical properties of the region, including rheology and conductivity.

58 GEOSCIENCES↗