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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 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Probing light quark Yukawa couplings through angularity distributions in Higgs boson decay

We propose to utilize angularity distributions in Higgs boson decay to probe light quark Yukawa couplings at e + e - colliders. Angularities $τ$ a are a class of 2-jet event shapes with variable and tunable sensitivity to the distribution of radiation in hadronic jets in the final state. Using soft-collinear effective theory (SCET), we present a prediction of angularity distributions from Higgs decaying to quark and gluon states at e + e - colliders to NNLL + $\mathcal{O}$(α s ) accuracy. Due to the different color structures in quark and gluon jets, the angularity distributions from H → $q\overline{q}$ and H → gg show different behaviors and can be used to constrain the light quark Yukawa couplings. We show that the upper limit of light quark Yukawa couplings could be probed to the level of ~ 15% of the bottom quark Yukawa coupling in the Standard Model in a conservative analysis window far away from nonperturbative effects and other uncertainties; the limit can be pushed to ≲ 7 – 9% with better control of the nonperturbative effects especially on gluon angularity distributions and/or with multiple angularities.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Neural simulation-based inference of the neutron star equation of state directly from telescope spectra

Neutron stars provide a unique opportunity to study strongly interacting matter under extreme density conditions. The intricacies of matter inside neutron stars and their equation of state are not directly visible, but determine bulk properties, such as mass and radius, which affect the star's thermal X-ray emissions. However, the telescope spectra of these emissions are also affected by the stellar distance, hydrogen column, and effective surface temperature, which are not always well-constrained. Uncertainties on these nuisance parameters must be accounted for when making a robust estimation of the equation of state. In this study, we develop a novel methodology that, for the first time, can infer the full posterior distribution of both the equation of state and nuisance parameters directly from telescope observations. This method relies on the use of neural likelihood estimation, in which normalizing flows use samples of simulated telescope data to learn the likelihood of the neutron star spectra as a function of these parameters, coupled with Hamiltonian Monte Carlo methods to efficiently sample from the corresponding posterior distribution. Our approach surpasses the accuracy of previous methods, improves the interpretability of the results by providing access to the full posterior distribution, and naturally scales to a growing number of neutron star observations expected in the coming years.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Data for "Quantifying the Propagation of Parametric Uncertainty on Flux Balance Analysis"

In the repository are example scripts that perform uncertainty injection and propagation to flux balance analysis with outputs for a small sample size (for demonstration purpose only). For proper analysis, user should download the scripts and run for a large sample size (e.g., 10,000 samples). If you use the scripts, please cite the following Metabolic Engineering article: “Quantifying the propagation of parametric uncertainty on flux balance analysis” (https://doi.org/10.1016/j.ymben.2021.10.012) There are two subdirectories: /uncFBA/uncBiom: injection of normally distributed noise to biomass precursor coeffcients and ATP maintenance (growth-associated ATP maintenance (GAM) and non-growth associated ATP maintenance (NGAM)) /uncFBA/uncRHS: departure from steady-state by adding noise drawn from normal distribution to the RHS terms of mass balance constraints

Metabolomics↗
DOE OSTI2021

Photoionization from the Xe 4d orbitals of XeF 2

Here, we present a comparison of the photoionization dynamics of the 4d shell of XeF 2 from threshold to 250 eV to those of the prototypical 4d shell of atomic Xe. The new experimental data include spin–orbit and ligand-field-resolved partial cross sections, photoelectron angular distributions, branching fractions, and lifetime widths for the 4d-hole states. The spin–orbit branching fractions and angular distributions are remarkably similar to the corresponding distributions from atomic Xe across a broad energy interval that includes both the intense shape resonance in the f continuum and a Cooper minimum in the same channel. The angular distributions and branching fractions are also in reasonably good agreement with our first-principles theoretical calculations on XeF 2 . Data are also presented on the lifetime widths of the substate-resolved 4d-hole states of XeF 2 . While the trends in the widths are similar to those in the earlier experimental and theoretical work, the linewidths are considerably smaller than in the previous measurements, which may require some reinterpretation of the decay mechanism. Finally, we present new data and an analysis of the Auger electron spectra for ionization above the 4d thresholds and resonant Auger spectra for several pre-edge features.

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

Forecasts for Land-Based Wind Deployment in the United States: Wind Industry Survey Results [Slides]

Recent land-based wind deployment in the United States has been sluggish, and expectations for future growth have moderated in recent years. Berkeley Lab conducted a brief survey of wind industry stakeholders to better understand barriers and solutions. The focus of the survey was on land-based wind projects in the United States – not offshore wind or distributed small wind projects. Respondents identified challenges related to the grid and to siting as the most pressing concerns.

17 WIND ENERGY↗
DOE OSTI2023

Approximate Boltzmann distributions in quantum approximate optimization

Approaches to compute or estimate the output probability distributions from the quantum approximate optimization algorithm (QAOA) are needed to assess the likelihood it will obtain a quantum computational advantage. We analyze output from QAOA circuits solving 7200 random MaxCut instances, with $n$ = 14–23 qubits and depth parameter $p$ ≤ 12 and find that the average basis state probabilities follow approximate Boltzmann distributions: The average probabilities scale exponentially with their energy (cut value), with a peak at the optimal solution. Furthermore, we describe the rate of exponential scaling or effective temperature in terms of a series with a leading-order term $T$ ~ $C$ min /$n$ $\sqrt{p}$, with $C$ min the optimal solution energy. Using this scaling, we generate approximate output distributions with up to 38 qubits and find these give accurate accounts of important performance metrics in cases we can simulate exactly.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Materials Data Science Ontology(MDS-Onto): Unifying Domain Knowledge in Materials and Applied Data Science

Ontologies have gained popularity in the scientific community as a way to standardize terminologies in organizations’ data. Although certain cohorts have created frameworks with rules and guidelines on creating ontologies, there exist significant variations in how Materials Science ontologies are currently developed. We seek to provide guidance in the form of a unified automated framework for developing interoperable and modular ontologies for Materials Data Science that simplifies the ontology terms matching by establishing a semantic bridge up to the Basic Formal Ontology(BFO). This framework provides key recommendations on how ontologies should be positioned within the semantic web, what knowledge representation language is recommended, and where ontologies should be published online to boost their findability and interoperability. Two fundamental components of the MDS-Onto framework are the bilingual package called FAIRmaterials for ontology creation and FAIRLinked, for FAIR data creation. To showcase the practical capabilities of FAIRmaterials, we present two exemplar domain ontologies of MDS-Onto: Synchrotron X-Ray Diffraction and Photovoltaics.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2024

MassiveGNN: Efficient Training via Prefetching for Massively Connected Distributed Graphs

Graph Neural Networks (GNN) are indispensable in learning from graph-structured data, yet their rising computational costs, especially on massively connected graphs, pose significant challenges in terms of execution performance. To tackle this, distributed-memory solutions such as partitioning the graph to concurrently train multiple replicas of GNNs are in practice. However, approaches requiring a partitioned graph usually suffer from communication overhead and load imbalance, even under optimal partitioning and communication strategies due to irregularities in the neighborhood minibatch sampling. This paper proposes practical trade-offs for improving the sampling and communication overheads for representation learn- ing on distributed graphs (using popular GraphSAGE architecture) by developing a parameterized prefetch and eviction scheme on top of the state-of-the-art Amazon DistDGL distributed GNN framework, demonstrating about 15–40% improvement in end-to-end training performance on the NERSC Perlmutter supercomputer for various OGB datasets.

Machine Leanring, high performance comptuing, grap↗
DOE OSTI2026

Sampling two-dimensional isometric tensor network states

Sampling a quantum system’s underlying probability distributions is an important computational task, e.g., for quantum advantage experiments and quantum Monte Carlo algorithms. Tensor networks are an invaluable tool for efficiently representing states of large quantum systems with limited entanglement. Algorithms for sampling one-dimensional (1D) tensor networks are well-established and utilized in several 1D tensor network methods. In this paper we introduce two novel sampling algorithms for two-dimensional (2D) isometric tensor network states (isoTNS) that generalize existing 1D tensor network sampling algorithms. Our first proposed algorithm performs independent sampling and yields a single configuration together with its associated probability. The second algorithm employs a greedy search strategy to identify high-probability configurations and their corresponding probabilities. Numerical results demonstrate the effectiveness of these algorithms across quantum states with varying entanglement and system size.

Dumitrescu, Eugene [ORNL] (ORCID:0000000158519567)↗
DOE OSTI2026

Electric Utility Distribution Costs: Scoping Study on Trends, Drivers, and Possible Response Strategies [Slides]

This scoping study synthesizes information that will help stakeholders understand the scope, scale, and drivers of recent increases in investor-owned utility (IOU) expenditures on local distribution power grids, while providing regulators and other decision-makers with potential strategies to keep electricity bills down. The study includes five distinct components. Drawing first on data from FERC Form 1, it summarizes key trends in past and recent IOU distribution costs. Next, through a review of a sample of distribution-system plans, it characterizes material drivers of planned distribution expenditures. Ultimately, regulators must approve cost recovery for IOU expenditures, including those for the distribution system. The study therefore also: examines trends in utility requests and regulatory approvals related to changes in retail rates and return on equity; identifies areas where utility shareholder and customer incentives may be misaligned; and develops a menu of options that state regulators might consider to optimize distribution system expenditures. Some of the key findings include: - IOU distribution spending at a national level has grown by 6%/yr since 2014 in real dollar terms, 4x faster than in the prior 20 years and consisting mostly of capital (not operating) expenditure. - On a per-kWh basis, increases in IOU distribution costs since 2014 represent over 30% of the overall national-average increase in retail electricity rates. - Regional spending growth has ranged from 2-8%/yr, with larger estimated rate impacts in CAISO, then NYISO & ISO-NE, and then the Southeast, MISO & PJM (see figure). - Some utilities are planning for significantly increased distribution system spending. Planned spending on managing the existing system (asset replacement, safety & reliability, and resilience are all important drivers) exceeds that for capacity expansion. - IOU rate increase requests ($18 billion in 2025) and public utility commission (PUC) approval levels (average of 64% of requested amounts from 2021-2025) have recently hit multi-decadal highs. - PUCs in New England and the Southeast have recently approved a greater fraction of rate requests (>75%, on average) than in ther regions, while PUCs in California and the Southeast have generally authorized higher equity returns than in other regions. - Regulators have many tools to tackle potential misalignments between utility and customer interests and, more specifically, to optimize and reduce distribution costs. Shorter-term options include those related to return on equity, capital structure, depreciation, trackers, construction work in progress, and securitization. Longer-term options include performance-based regulation and a wide variety of planning-related requirements. All options embed important tradeoffs.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2022

Spin inhibition in γ -decay probabilities for states above S n in Sm and Dy nuclei

When a compound nucleus is formed at an excitation energy above the neutron-separation threshold, it is assumed that its de-excitation will proceed via neutron emission. However, if the excited nucleus is in a high-spin state, but does not have enough excitation energy to conserve angular momentum by either photon emission after neutron emission or relative angular momentum carried off by the neutron, the nucleus will de-excite via γ -emission instead. This effect, the spin inhibition, provides an insight into the structure of the compound nuclei and can aid the understanding of the distribution of the populated spin states in a compound nuclear reaction. In this work, the effects of spin inhibition on the γ-decay probabilities from states in 146,147Sm and 160Dy are presented. For high-spin states above the Sn, spin inhibition is able to suppress neutron emission, and de-excitation via γ -ray emission is observed for states up to 3 MeV above the Sn .

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

A review of rare earth elements and yttrium in coal ash: Content, modes of occurrences, combustion behavior, and extraction methods

Rare earth elements and yttrium (REY) have attracted considerable attention over the last decade because of their vital roles in clean energy, consumer product, national defense and security applications, among other uses. Due to the retention of REY during coal burning, coal combustion ash is considered as potential alternative sources for REY. Understanding the content, speciation, retention and/or transformation behavior of REY during coal combustion not only expands our knowledge of the combustion behavior of the trace elements in coal, but also provides basis for modeling REY partitioning during coal combustion and for developing economically viable REY recovery technologies. This review makes a critical summary of recent progress in the study of REY in coal ash. The contents and the extraction potentials of REY in coal ash derived from 15 major coal-producing countries worldwide were summarized and evaluated. Various analytical methods for determining REY bulk contents and speciation, together with the solid sample pretreatment, analytical accuracy and precision, advantages and disadvantages were summarized and compared. Modern analytical approaches combined indirect methods (e.g., sequential extraction) shed light on the physical distribution, mineralogy, and the chemical state of REY in coal ash. Three types of REY occurrences in coal ash, including Si-Al glassy association, discrete minerals or compounds, and organic association (bound with unburned carbon) were defined in the review. The glassy association can be further divided into REY minerals closely bound to glass phases and dispersed throughout the glassy structure. REY partitioning in various emission streams, the size distribution, and their enrichment behavior in coal ash were discussed. Additionally, thermal behavior and transformation of various REY forms in coal during combustion process, including organic-associated REY, REY phosphates, REY carbonates, clay-bound REY and among others were summarized. Two possible retention mechanisms of REY by aluminosilicate glass at boiler temperature were proposed: the incorporation of the individual REY phases into the glass as inclusions and the diffusion of REY phases throughout Si-Al glass structures in the melting process. Feed coal mineral types, mineral-mineral associations, boiler conditions, and other factors control the retention process. After coal combustion, the speciation of REY in fly ash may be modified by the reactions of REY phases with flue gas components. Further, an overview of REY transformation mechanisms during coal combustion was deeply discussed. Finally, current extraction techniques for REY recovery from coal combustion ash were introduced. Future outlooks and research problems were also identified.

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

Winds of fortune? Understanding the geographic, sociodemographic, and temporal distribution of benefit mechanisms from land-based wind projects in the United States

Despite decades of research on factors shaping local responses to wind development, there is relatively little known about benefit mechanisms (e.g., agreements, funds, donations) used by developers in the U.S. land-based wind sector. To address this gap, we collected benefit mechanism data across all current utility-scale land-based wind projects installed between 1982 and 2024 (n = 1047), finding that just under one-third of projects had a benefit mechanism attached to them. We find the use of benefit mechanisms has become more common over time, is associated with larger projects, and varies by region. In terms of host community characteristics, the use of benefit mechanisms is associated with characteristics like higher education level, higher percent white, higher percent Republican, higher decision-making capacity, lower unemployment rate, and higher poverty rate. Building on a theoretical framework of purposes, we discuss what these findings could suggest about the motivations driving developers' use of these mechanisms, such as increasing local acceptance of a wind project or supporting distributive fairness. This first-of-its-kind study builds a comprehensive understanding of how benefit mechanisms have been used in the U.S. wind industry throughout its history, which can inform future approaches to benefit-sharing across sectors.

17 WIND ENERGY↗
DOE OSTI2021

Nanoscale hydration in layered manganese oxides

Birnessite is a layered MnO2 mineral with a nanoscale interlayer region that accommodates layers of intercalated water. Variable distributions of Mn sites with oxidation states of II, III and IV are responsible for the high catalytic reactivity of birnessite in nature and as a valuable candidate for energy storage solutions. We here report water loading capabilities and the vibrational spectral signatures of two forms of birnessite of strongly contrasting particle size. Using X-ray diffraction we find that potassium-birnessite accommodates no more than one monolayer (1W) of water in its interlayer region. Molecular simulations show that this is an energetically favorable hydration state where interlayer potassium-water and direct water-birnessite interactions are greater than at other hydration levels. Simulations also suggest a stable 2W state but that is not achieved experimentally by contact with water vapor. Finally, this work provides a means to predict the distribution of adsorbed and interlayer water molecules using a recently developed composite model.

Cheng, Wei↗
DOE OSTI2020

On the origin of ground-state vacuum-field catalysis: Equilibrium consideration

Recent experiments suggest that vibrational strong coupling (VSC) may significantly modify ground-state chemical reactions and their rates even without external pumping. The intrinsic mechanism of this “vacuum-field catalysis” remains largely unclear. Generally, modifications of thermal reactions in the ground electronic states can be caused by equilibrium or non-equilibrium effects. The former are associated with modifications of the reactant equilibrium distribution as expressed by the transition state theory of chemical reaction rates, while the latter stem from the dynamics of reaching and leaving transition state configurations. In this work, we examine how VSC can affect chemical reactions rates in a cavity environment according to transition state theory. Our approach is to examine the effect of coupling to cavity mode(s) on the potential of mean force (PMF) associated with the reaction coordinate. Within the context of classical nuclei and classical photons and also assuming no charge overlap between molecules, we find that while the PMF can be affected by the cavity environment, this effect is negligible for the usual micron-length cavities used to examine VSC situations.

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

First Global Extraction of Generalized Parton Distributions from Experiment and Lattice Data with Next-to-Leading-Order Accuracy

We report the first global extraction of generalized parton distributions, GUMP 1.0, by combining deeply virtual Compton scattering and 𝜌-meson production data from Jefferson Lab and the Hadron-Electron Ring Accelerator with global fits of parton distribution functions, charge form factors, and lattice quantum chromodynamics simulations. Using a conformal moment space parametrization, we achieve a unified description across low- and high-𝑥 regions at next to leading order accuracy in perturbative corrections. The results provide state-of-the-art generalized parton distributions consistent with almost all known facts, enabling three-dimensional nucleon imaging in impact parameter space and, at the same time, establishing a benchmark for future theoretical and experimental studies of the nucleon structure.

Form factors↗
DOE OSTI2021

Investigation of secondary γ -ray angular distributions using the N 15 ( p , α 1 γ ) C * 12 reaction

The observation of secondary γ-rays provides an alternative method of measuring cross sections that populate excited final states in nuclear reactions. The angular distributions of these γ-rays also provide information on the underlying reaction mechanism. Despite a large amount of data of this type in the literature, publicly available R-matrix codes do not have the ability to calculate these types of angular distributions. In this report, the mathematical formalism derived in Brune and deBoer is implemented in the R-matrix code AZURE2 and calculations are compared with previous data from the literature for the 15 N( p, α1γ ) 12 C* reaction. In addition, new measurements, made at the University of Notre Dame Nuclear Science Laboratory using the Hybrid Array of Gamma Ray Detectors (HAGRiD), are reported that span an energy range from E p = 0.88 to 4.0 MeV. Excellent agreement between data and the phenomenological fit is obtained up to the limit of the previous fit at E p = 2.0 MeV and the R-matrix fit is extended from E x ≈ 13.5 up to E x ≈ 15.3 MeV, where 15 N+p and 12 C+α reactions are fit simultaneously for the first time. An excellent reproduction of the 15 N( p, α1γ ) 12 C* and 12 C(α, α) 12 C data is achieved, but inconsistencies and difficulty in fitting other data is encountered and discussed.

6 ≤ A ≤ 19↗
DOE OSTI2026

Scaled Implementation of Smart Charge Management for Electric Vehicles

Smart charge management (SCM) has become a critical strategy for mitigating potential grid impacts and reducing electricity costs for all customers. This study will evaluate the economics of implementing light-duty EV SCM at scale across the United States. This work will enhance distribution system analysis by estimating SCM implementation costs, exploring viable business cases, and developing a framework for national-level applications. The primary methodology involves leveraging detailed grid modeling from a specific service territory and using spatial extrapolation techniques to generalize findings to other regions. The analysis will develop key metrics to quantify the costs and benefits of SCM, including implementation costs relative to strategy and scale, the cost of distribution system upgrades with and without SCM, and the percentage of peak-load reduction. The objective is to produce a comprehensive report and a parameterized framework that enables utilities to self-assess the value of SCM in their own service territories. This will support the development of cost-effective charging strategies, accelerate the energization of new EV chargers, and facilitate the seamless integration of EVs into the nation's power grid.

24 POWER TRANSMISSION AND DISTRIBUTION↗