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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 1,441 records · Page 80

Atacama Cosmology Telescope measurements of a large sample of candidates from the Massive and Distant Clusters of WISE Survey

Galaxy clusters are an important tool for cosmology, and their detection and characterization are key goals for current and future surveys. Using data from the Wide-field Infrared Survey Explorer (WISE), the Massive and Distant Clusters of WISE Survey (MaDCoWS) located 2839 significant galaxy overdensities at redshifts 0.7 ≲ z ≲ 1.5, which included extensive follow-up imaging from the Spitzer Space Telescope to determine cluster richnesses. Concurrently, the Atacama Cosmology Telescope (ACT) has produced large area millimeter-wave maps in three frequency bands along with a large catalog of Sunyaev-Zeldovich (SZ)-selected clusters as part of its Data Release 5 (DR5). Aims. We aim to verify and characterize MaDCoWS clusters using measurements of, or limits on, their thermal SZ effect signatures. Here, we also use these detections to establish the scaling relation between SZ mass and the MaDCoWS-defined richness.

79 ASTRONOMY AND ASTROPHYSICS↗

Unsupervised atomic data mining via multi-kernel graph autoencoders for machine learning force fields

Constructing a chemically diverse dataset while avoiding sampling bias is critical to training efficient and generalizable force fields. However, in computational chemistry and materials science, many common dataset generation techniques are prone to oversampling regions of the potential energy surface. Furthermore, these regions can be difficult to identify and isolate from each other or may not align well with human intuition, making it challenging to systematically remove bias in the dataset. While traditional clustering and pruning (down-sampling) approaches can be useful for this, they can often lead to information loss or a failure to properly identify distinct regions of the potential energy surface due to difficulties associated with the high dimensionality of atomic descriptors. In this work, we introduce the Multi-kernel Edge Attention-based Graph Autoencoder (MEAGraph) model, an unsupervised approach for analyzing atomic datasets. MEAGraph combines multiple linear kernel transformations with attention-based message passing to capture geometric sensitivity and enable effective dataset pruning without relying on labels or extensive training. Demonstrated applications on niobium, tantalum, and iron datasets show that MEAGraph efficiently groups similar atomic environments, allowing for the use of basic pruning techniques for removing sampling bias. This approach provides an effective method for representation learning and clustering that can be used for data analysis, outlier detection, and dataset optimization.

Materials science↗

Analysis of the ghost and mirror fields in the Nernst signal induced by superconducting fluctuations

In this work, we present a complete analysis of the Nernst signal due to superconducting fluctuations in a large variety of superconductors from conventional to unconventional ones. A closed analytical expression of the fluctuation contribution to the Nernst signal is obtained in a large range of temperature and magnetic field. We apply this expression directly to experimental measurements of the Nernst signal in Nb x Si 1-x thin films and URu 2 Si 2 superconductors. Both magnetic field and temperature dependence of the available data are fitted with very good accuracy using only two fitting parameters, the superconducting temperature T c0 and the upper critical field H c2 (0). The obtained values agree very well with experimentally obtained values. We also extract the ghost lines (the maximum of the Nernst signal for constant temperature or magnetic field) from the complete expression and also compare it to several experimentally obtained curves. Our approach predicts a linear temperature dependence for the ghost critical field well above T c0 . Within the errors of the experimental data, this linearity is indeed observed in many superconductors far from T c0 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

An integrated Imaging and Modeling Toolbox for Accelerated Development of Root-focused Crops at Field Scales

This project, led by Yuxin Wu at the LBNL, was proposed to develop an integrated imaging-modeling toolbox allowing for accelerated development of root-focused crops at field scales. Our approach is based on a novel root phenotyping method we termed Tomographic Electrical Rhizosphere Imaging (TERI), which provides advanced phenotyping of key root traits by sensing the electrical impedance response of roots and soil to external electrical excitations, and mapping these responses to root and soil properties. The role of Noble Research Institute in this project is to assist TERI model establishment and validation by collecting various above- and below-ground traits data from container- and field-grown plants (mainly wheat). Over the last three years, Noble Research Institute has conducted 3 phases of experiments as proposed including: (Phase 1) greenhouse and hoop-house experiments in wheat and pecan plants grown under controlled container-grown conditions; (Phase 2) space-planted individual plant field experiment using different wheat varieties; and (Phase 3) small-plot planted field experiment using different wheat varieties, as well as using different small grains species including wheat, rye, triticale, oat and barley for increasing plant variation.

60 APPLIED LIFE SCIENCES↗

Learning crystal field parameters using convolutional neural networks

We present a deep machine learning algorithm to extract crystal field (CF) Stevens parameters from thermodynamic data of rare-earth magnetic materials. The algorithm employs a two-dimensional convolutional neural network (CNN) that is trained on magnetization, magnetic susceptibility and specific heat data that is calculated theoretically within the single-ion approximation and further processed using a standard wavelet transformation. We apply the method to crystal fields of cubic, hexagonal and tetragonal symmetry and for both integer and half-integer total angular momentum values J J of the ground state multiplet. We evaluate its performance on both theoretically generated synthetic and previously published experimental data on CeAgSb _2 2 , PrAgSb _2 2 and PrMg _2 2 Cu _9 9 , and find that it can reliably and accurately extract the CF parameters for all site symmetries and values of J J considered. This demonstrates that CNNs provide an unbiased approach to extracting CF parameters that avoids tedious multi-parameter fitting procedures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Intelligent Sampling for Surrogate Modeling, Hyperparameter Optimization, and Data Analysis

Sampling techniques are used in many fields, including design of experiments, image processing, and graphics. The techniques in each field are designed to meet the constraints specific to that field such as uniform coverage of the range of each dimension or random samples that are at least a certain distance apart from each other. When an application imposes new constraints, for example, by requiring samples in a non-rectangular domain or the addition of new samples to an existing set, a common solution is to modify the algorithm currently in use, often with less than satisfactory results. As an alternative, we propose the concept of intelligent sampling, where we devise algorithms specifically tailored to meet our sampling needs, either by creating new algorithms or by modifying suitable algorithms from other fields. Surprisingly, both qualitative and quantitative comparisons indicate that some relatively simple algorithms can be easily modified to meet the many sampling requirements of surrogate modeling, hyperparameter optimization, and data analysis; these algorithms outperform their more sophisticated counterparts currently in use, resulting in better use of time and computer resources.

97 MATHEMATICS AND COMPUTING↗

An integrated approach to understanding RF vacuum arcs

Although used in the design and costing of large projects such as linear colliders and fusion tokamaks, the theory of vacuum arcs and gradient limits is not well understood. Almost 120 years after the isolation of vacuum arcs, the exact mechanisms of the arcs and the damage they produce are still being debated. We describe our simple and general model of the vacuum arc that can incorporate all active mechanisms and aims to explain all relevant data. Our four stage model, is based on experiments done at 805 MHz with a variety of cavity geometries, magnetic fields, and experimental techniques as well as data from Atom Probe Tomography and failure analysis of microelectronics. The model considers the trigger, plasma formation, plasma evolution and surface damage phases of the RF arc. This paper also examines how known mechanisms can explain the observed sharp field dependence, fast breakdown times and observed surface damage. We update the model and discuss new features while also pointing out where new data would be useful in extending the model to a wider range of frequencies.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Core excitations with excited state mean field and perturbation theory

In this work, we test the efficacy of excited state mean field theory and its excited-state-specific perturbation theory on the prediction of K-edge positions and x-ray peak separations. We find that the mean field theory is surprisingly accurate, even though it contains no accounting of differential electron correlation effects. In the perturbation theory, we test multiple core-valence separation schemes and find that, with the mean field theory already so accurate, electron-counting biases in one popular separation scheme become a dominant error when predicting K-edges. Happily, these appear to be relatively easy to correct for, leading to a perturbation theory for K-edge positions that is lower scaling and more accurate than coupled cluster theory and competitive in accuracy with recent high-accuracy results from restricted open-shell Kohn-Sham theory. For peak separations, our preliminary data show excited state mean field theory to be exceptionally accurate, but more extensive testing will be needed to see how it and its perturbation theory compare to coupled cluster peak separations more broadly.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Toroid Signal Processing Container with Redis Integration

This report presents the research, design, and implementation of a Toroid Signal Processing Container with Redis Integration, conducted during my internship assignment. The project focused on developing a modular signal processing sys- tem capable of performing baseline correction, droop compensation, and real- time data communication for beam diagnostic signals. Using Redis as a message broker and configuration manager, the system ensures modularity, scalability, and efficient inter-process communication. Signal correction algorithms, such as Asymmetric Least Squares (ALS) baseline smoothing and a numerical droop correction approach, were implemented and tested using Linac beam data. The results confirm that this system improves signal fidelity and supports real-time analysis requirements, offering valuable contributions to the field of beam in- strumentation and data acquisition systems.

Bowers, Elliot [Cabrillo Coll.; Fermilab]↗

To image, or not to image: class-specific diffractive cameras with all-optical erasure of undesired objects

Abstract Privacy protection is a growing concern in the digital era, with machine vision techniques widely used throughout public and private settings. Existing methods address this growing problem by, e.g., encrypting camera images or obscuring/blurring the imaged information through digital algorithms. Here, we demonstrate a camera design that performs class-specific imaging of target objects with instantaneous all-optical erasure of other classes of objects. This diffractive camera consists of transmissive surfaces structured using deep learning to perform selective imaging of target classes of objects positioned at its input field-of-view. After their fabrication, the thin diffractive layers collectively perform optical mode filtering to accurately form images of the objects that belong to a target data class or group of classes, while instantaneously erasing objects of the other data classes at the output field-of-view. Using the same framework, we also demonstrate the design of class-specific permutation and class-specific linear transformation cameras, where the objects of a target data class are pixel-wise permuted or linearly transformed following an arbitrarily selected transformation matrix for all-optical class-specific encryption, while the other classes of objects are irreversibly erased from the output image. The success of class-specific diffractive cameras was experimentally demonstrated using terahertz (THz) waves and 3D-printed diffractive layers that selectively imaged only one class of the MNIST handwritten digit dataset, all-optically erasing the other handwritten digits. This diffractive camera design can be scaled to different parts of the electromagnetic spectrum, including, e.g., the visible and infrared wavelengths, to provide transformative opportunities for privacy-preserving digital cameras and task-specific data-efficient imaging.

47 OTHER INSTRUMENTATION↗

DOE BSSD Performance Management Metrics Report Q2

The vision of the National Microbiome Data Collaborative (NMDC) centers on the concept of connecting data, people, and ideas to advance microbiome innovation and discovery. Building data infrastructure, while key to NMDC’s ability to execute on our vision, can only go so far in creating scientific impact. By fostering strong community partnerships and developing a set of robust community outreach and training programs, we are able to turn our products – the Submission Portal, NMDC EDGE, and the Data Portal – into tools that empower the scientific community. Our multi-pronged community building approach spans individual researchers, research teams, consortia and scientific societies, and institutions and federal agencies. To foster a collaborative and inclusive community-centered environment, we have identified three strategic objectives to promote an inclusive and connected community: (1) recognize and support the diverse research needs and perspectives of the microbiome research community; (2) promote best practices across the microbiome community, from researchers to funders, through community-driven practices (FAIR, CARE, and TRUST); and (3) build a microbiome ecosystem that enables scientific discovery and innovation across stakeholders. These strategic objectives allow our team to focus on impact across a diverse range of activities, from launching the American Society for Microbiology (ASM) Microbiome Data Prize to supporting the Ambassador and Champions programs fostering learning and building a collaborative network. We broadly communicate our work through social media (X/Twitter, LinkedIn, and Instagram), The Microbiome Standard (our quarterly newsletter), and Annual Reports. All our work is underpinned by a strong commitment to diversity, equity, and inclusion as articulated in our Action Plan that tracks progress towards key metrics. A core component of our engagement strategy is user research. User research ensures the Submission Portal, NMDC EDGE, Data Portal, and the new Field Notes mobile app are designed with and for the scientific community. Our user research efforts consist of asking researchers exploratory questions to collect information on researcher priorities, methodologies, and perceptions to ensure that we are aware of the current state of microbiome research. Our usability testing provides researchers with prototypes or test environments of the NMDC products, and we capture valuable information on how users interact with the products to make improvements. Given the diverse nature of microbiome work, we acknowledge that we are not aware of all pressing data challenges and thus rely on the research community to help us identify the most important issues to prioritize. To date, we have conducted 24 interviews and one beta-testing call with 10 participants across all NMDC products, which have generated 321 insights and 120 action items. Herein, we describe the ways we engage with the microbiome research community to advance the NMDC mission.

59 BASIC BIOLOGICAL SCIENCES↗

Enriched Background Isotope Study (EBIS): Analysis of 14C-Enriched Carbon Cycle in Soils and Litter at Forested Oak Ridge and AmeriFlux Sites, 2001-2011

These data provide a record of the multi-year, multi-institutional Enriched Background Isotope Studies (EBIS) projects that ran from 2000 through 2011. Elevated levels of 14C enriched CO2 in the air and soil atmosphere as well as leaf, stem, and root tissues were observed on the Oak Ridge Reservations (ORR) during the summer of 1999, and were attributed to local incinerator activities on and/or near the ORR (Trumbore et al. 2002). The isolated enrichment of the background levels of 14C in local forest ecosystem represented a unique opportunity to study unresolved carbon cycling processes such as the contribution of leaf versus root litter contributions to soil carbon accumulation, the rate of vertical transport of carbon into deep soil storage pools, and the differential contribution of physicochemical versus faunal driven processes to soil carbon cycling and sequestration. Leaf litter from the local enriched forest was transplanted to selected sites on the ORR and to selected AmeriFlux study sites to study soil C cycling across a range of soils and climates. The EBIS research projects provide data on C flux from litter sources to mineral soil sinks for United States eastern hardwood forests necessary for testing process hypotheses and judging efficacy of soil C cycling models. Experimental results from this study are being used to parameterize and refine existing carbon dynamics models, the quantification of the long-term fate of ecosystem carbon inputs and as a means to judge the potential for ecosystem carbon sequestration via enhance litter inputs to soil. EBIS observations support conclusions that intra- and inter-annual soil carbon cycling in hardwood forest soils should be characterized as a least a two-compartment system where surface leaf-litter and belowground root turnover represent primary carbon sources for organic-layer and mineral-soil carbon cycles, respectively. EBIS experiments were conducted to complete enriched litterfall maniplations in upland forests on Ultisol and Inceptisol soils of the Oak Ridge Reservation, Oak Ridge, Tennessee. We also collected additional14C-enriched materials for new experimental applications, and applied those materials to multiple AmeriFlux sites over a range of climatic, edaphic and biological conditions. The research provided data for addressing DOE's goal of understanding mechanisms controlling C flux, and for the improvement of models to be applied to policy discussions regarding the safe levels of greenhouse gases for the earth's system. There are 5 data files provided in comma separated (*.csv) format for vegetation, field litter, soil and air [C] and C isotope data from the EBIS studies and associated environmental data.

54 ENVIRONMENTAL SCIENCES↗

Enhancing Lifetime and Reducing Costs for Fish Diversion Netting Structures (Abstract)

This effort will focus on technology transfer and commercialization of antifouling coatings with an enthusiastic and engaged industrial team. Environmental requirements and operational demands call for a nontoxic coating/paint to prevent fouling on fish passage guidance netting at hydropower facilities. For example, one netting customer estimated the capital cost for compliance at $\$12$ million to $\$15$ million. This project will build partnerships between PNNL and private companies to optimize, demonstrate, mature, and commercialize a novel PNNL-developed technology that addresses this critical coating need of the hydropower industry. This effort will support modification of existing coatings for application to flexible netting structures. Industrial partners include commercial coating development specialist (Lorama), hydrophobic material manufacturer and paint developer (Dry Surface Technologies), aquatic applications specialists (Prometheus Innovations and River Connectivity Systems), and hydropower netting producer (Pacific Netting Products). Engagement with the U.S. Army Corps of Engineers (USACE) and Bureau of Reclamation (BOR), two hydropower operators, throughout the project will provide expertise and field test sites that will provide crucial proof of real-world performance data (additional details provided in Teaming section). Taylor Shellfish Farms will provide organisms and fouling expertise as well as a perspective of potential broader impacts for the blue economy. Sample netting will demonstrate performance in a range of environments for key hydropower applications. PNNL will work with industrial partners to overcome commercialization barriers as well as resolving any manufacturing or regulatory issues. This Phase 1 effort is focused on technology optimization for application to fish passage guidance netting and technology validation as verified by independent testing (through USACE, BOR, Taylor Shellfish and Prometheus Innovations). Through this effort, SLIC will be demonstrated for netting applications at technology readiness level (TRL) 5. The field test data will allow optimization of SLIC formulation and performance which is key to enabling technology transfer of a mature proven technology to industry and production of a viable commercial product specifically focused for hydropower needs.

13 HYDRO ENERGY↗

Thermal field reconstruction and compressive sensing using proper orthogonal decomposition

Model order reduction allows critical information about sensor placement and experiment design to be distilled from raw fluid mechanics simulation data. In many cases, sensed information in conjunction with reduced order models can also be used to regenerate full field variables. In this paper, a proper orthogonal decomposition (POD) inferencing method is extended to the modeling and compressive sensing of temperature, a scalar field variable. The method is applied to a simulated, critically stable, incompressible flow over a heated cylinder (Re = 1000) with Prandtl number varying between 0.001 and 50. The model is trained on pressure and temperature data from simulations. Field reconstructions are then generated using data from selected sensors and the POD model. Finally, the reconstruction error is evaluated across all Prandtl numbers for different numbers of retained modes and sensors. The predicted trend of increasing reconstruction accuracy with decreasing Prandtl number is confirmed and a Prandtl number/sensor count error matrix is presented.

Matulis, John↗

Uncovering interpretable relationships in high-dimensional scientific data through function preserving projections

Abstract In many fields of science and engineering, we frequently encounter experiments or simulations datasets that describe the behavior of complex systems and uncovering human interpretable patterns between their inputs and outputs via exploratory data analysis is essential for building intuition and facilitating discovery. Often, we resort to 2D embeddings for examining these high-dimensional relationships (e.g. dimensionality reduction). However, most existing embedding methods treat the dimensions as coordinates for samples in a high-dimensional space, which fail to capture the potential functional relationships, and the few methods that do take function into consideration either only focus on linear patterns or produce non-linear embeddings that are hard to interpret. To address these challenges, we proposed function preserving projections (FPP), which construct 2D linear embeddings optimized to reveal interpretable yet potentially non-linear patterns between the domain and the range of a high-dimensional function. The intuition here is that humans are good at understanding potentially non-linear patterns in 2D but unable to interpret non-linear mapping from high-dimensional space to 2D. Therefore, we should restrict the projection to linear but not the pattern we are seeking. Using FPP on real-world datasets, one can obtain fundamentally new insights about high-dimensional relationships in extremely large datasets that could not be processed with existing dimension reduction methods.

97 MATHEMATICS AND COMPUTING↗

IRDFF-II: A New Neutron Metrology Library

High quality nuclear data is the most fundamental underpinning for all neutron metrology applications. This paper describes the release of version II of the International Reactor Dosimetry and Fusion File (IRDFF-II) that contains a consistent set of nuclear data for fission and fusion neutron metrology applications up to 60 MeV neutron energy. The library is intended to support: a) applications in research reactors; b) safety and regulatory applications in the nuclear power generation in commercial fission reactors; and c) material damage studies in support of the research and development of advanced fusion concepts. The paper describes the contents of the library, documents the thorough verification process used in its preparation, and provides an extensive set of validation data gathered from a wide range of neutron benchmark fields. The new IRDFF-II library includes 119 metrology reactions, four cover material reactions to support self-shielding corrections, five metrology metrics used by the dosimetry community, and cumulative fission products yields for seven fission products in three different neutron energy regions. In support of characterizing the measurement of the residual nuclei from the dosimetry reactions and the fission product decay modes, the present document lists the recommended decay data, particle emission energies and probabilities for 68 activation products. It also includes neutron spectral characterization data for 29 neutron benchmark fields for the validation of the library contents. Additional six reference fields were assessed (four from plutonium critical assemblies, two measured fields for thermal-neutron induced fission on 233U and 239Pu targets) but not used for validation due to systematic discrepancies in C/E reaction rate values or lack of reaction-rate experimental data. Another ten analytical functions are included that can be useful for calculating average cross sections, average energy, thermal spectrum average cross sections and resonance integrals. The IRDFF-II library and comprehensive documentation is available online at www-nds.iaea.org/IRDFF/. Evaluated cross sections can be compared with experimental data and other evaluations at www-nds.iaea.org/exfor/endf.htm. The new library is expected to become the international reference in neutron metrology for multiple applications.

IAEA IRDFF↗

We Just Want to Pump…You Up! Forecasting Grid-Connected Heat Pump Water Heater Energy Savings and Load Shifting Potential for the Southeast U.S.

Heat pump water heaters (HPWH) can achieve energy savings of 60-70% compared to conventional electric-resistance water heaters. However, even with a favorable simple payback period within the typical product lifetime, HPWHs make up only 1% of all electric water heaters sold in the residential sector. Market adoption is challenged, in part, by the lack of effective energy efficiency programs in the U.S. region with the greatest amount of residential electric water heaters. The recent integration of connected functionality into HPWHs offers the capability to shift load without undue negative impact on customers. This capability can provide value to utilities with peak load constraints, motivating them to promote HPWHs for the first time. This paper will present a methodology to forecast connected HPWH energy use and extrapolate load shifting potential for the Southeast U.S. region. The methodology leverages data from a robust connected HPWH field study conducted in the Pacific Northwest. A coefficient of performance (COP) relationship for HPWHs was developed using ambient and inlet water temperature data to forecast HPWH performance on a month-by-month basis. Using the forecasted COP, HPWH operating hours were calculated for meeting load, which serve as the proxy to extrapolate load shifting potential from the Pacific Northwest to the Southeast. As a use case, analytical results are presented for a specific utility. This methodology, in combination with market analysis, facilitates the development of customized energy savings and load shifting forecasts to understand the potential impacts of launching connected HPWH programs in specific utility service territories.

heat pump water heater, energy savings, load shift↗