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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 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

A materials data framework and dataset for elastomeric foam impact mitigating materials

The availability of materials data for impact-mitigating materials has lagged behind applications-based data. For example, data describing on-field helmeted impacts are available, whereas material behaviors for the constituent impact-mitigating materials used in helmet designs lack open datasets. Here, we describe a new FAIR (findable, accessible, interoperable, reusable) data framework with structural and mechanical response data for one example elastic impact protection foam. The continuum-scale behavior of foams emerges from the interplay of polymer properties, internal gas, and geometric structure. This behavior is rate and temperature sensitive, therefore, describing structure-property characteristics requires data collected across several types of instruments. Data included are from structure imaging via micro-computed tomography, finite deformation mechanical measurements from universal test systems with full-field displacement and strain, and visco-thermo-elastic properties from dynamic mechanical analysis. These data facilitate modeling and design efforts in foam mechanics, e.g., homogenization, direct numerical simulation, or phenomenological fitting. The data framework is implemented using data services and software from the Materials Data Facility of the Center for Hierarchical Materials Design.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Delineation of endorheic drainage basins in the MERIT-Plus dataset for 5 and 15 minute upscaled river networks

Abstract The MERIT-Hydro networks re-gridded by the Iterative Hydrography Upscaling (IHU) algorithm do not retain exo- or endorheic basin attributes from the original data. Here we developed methods to assign such attributes to those and any other digital river networks. The motivation is that endorheic inland drainage basins are essential for hydrologic modelling of global and regional water balances, land surface water storage, gravity anomalies, sea level rise, etc. First, we create basin attributes that explicitly label endorheic and exorheic catchments by the criteria of direct or hidden connectivity to the ocean without changing their flow direction grid. In the second step we alter the delineation of endorheic basins by the merging algorithm that eliminates small inland watersheds to the adjacent host basins. The resulting datasets have a significantly reduced number of endorheic basins while preserving the total land portion and topology of the inland basins. The data was validated using the Water Balance Model by comparing volume of endorheic inland depressions with modelled water accumulation in their inland lakes.

58 GEOSCIENCES↗
DOE OSTI2024

High-throughput dataset of impurity adsorption on common catalysts in biomass upgrading applications

Abstract An extensive dataset consisting of adsorption energies of pernicious impurities present in biomass upgrading processes on common catalysts and support materials has been generated. This work aims to inform catalyst and process development for the conversion of biomass-derived feedstocks to fuels and chemicals. A high-throughput workflow was developed to execute density functional theory calculations for a diverse set of atomic (Al, B, Ca, Cl, Fe, K, Mg, Mn, N, Na, P, S, Si, Zn) and molecular (COS, H 2 S, HCl, HCN, K 2 O, KCl, NH 3 ) species on 35 unique surfaces for transition-metal (Ag, Au, Co, Cu, Fe, Ir, Ni, Pd, Pt, Re, Rh, Ru) and metal-oxide (Al 2 O 3 , MgO, anatase-TiO 2 , rutile-TiO 2 , ZnO, ZrO 2 ) catalysts and supports. Approximately 3,000 unique adsorption geometries and corresponding adsorption energies were obtained.

09 BIOMASS FUELS↗
DOE OSTI2021

Coupled cluster benchmarks of large noncovalent complexes: The L7 dataset as well as DNA–ellipticine and buckycatcher–fullerene

In this work, benchmark binding energies for dispersion-bound complexes in the L7 dataset, the DNA–ellipticine intercalation complex, and the buckycatcher–C60 complex with 120 heavy atoms using a focal-point method based on the canonical form of second-order Møller−Plesset theory (MP2) and the domain based local pair natural orbital scheme for the coupled cluster with single, double, and perturbative triple excitations [CCSD(T)] extrapolated to the complete basis set (CBS) limit are reported. This work allows for increased confidence given the agreement with respect to values recently obtained using the local natural orbital CCSD(T) for L7 and the canonical CCSD(T)/CBS result for the coronene dimer (C2C2PD). Therefore, these results can be considered pushing the CCSD(T)/CBS binding benchmark to the hundred-atom scale. The disagreements between the two state-of-the-art methods, CCSD(T) and fixed-node diffusion Monte Carlo, are substantial with at least 2.0 (∼10%), 1.9 (∼5%), and 10.3 kcal/mol (∼25%) differences for C2C2PD in L7, DNA–ellipticine, and buckycatcher–C60, respectively. Such sizable discrepancy above “chemical accuracy” for large noncovalent complexes indicates how challenging it is to obtain benchmark binding interactions for systems beyond small molecules, although the three up-to-date density functionals, PBE0+D4, ωB97M-V, and B97M-V, agree better with CCSD(T) for these large systems. In addition to reporting these values, different basis sets and various CBS extrapolation parameters for Hartree–Fock and MP2 correlation energies were tested for the first time in large noncovalent complexes with the goal of providing some indications toward optimal cost effective routes to approach the CBS limit without substantial loss in quality.

Ballesteros, Francisco (ORCID:0000000325732307)↗
DOE OSTI2022

Machine learning for impurity charge-state transition levels in semiconductors from elemental properties using multi-fidelity datasets

Quantifying charge-state transition energy levels of impurities in semiconductors is critical to understanding and engineering their optoelectronic properties for applications ranging from solar photovoltaics to infrared lasers. While these transition levels can be measured and calculated accurately, such efforts are time-consuming and more rapid prediction methods would be beneficial. Here, we significantly reduce the time typically required to predict impurity transition levels using multi-fidelity datasets and a machine learning approach employing features based on elemental properties and impurity positions. We use transition levels obtained from low-fidelity (i.e., local-density approximation or generalized gradient approximation) density functional theory (DFT) calculations, corrected using a recently proposed modified band alignment scheme, which well-approximates transition levels from high-fidelity DFT (i.e., hybrid HSE06). Further, the model fit to the large multi-fidelity database shows improved accuracy compared to the models trained on the more limited high-fidelity values. Crucially, in our approach, when using the multi-fidelity data, high-fidelity values are not required for model training, significantly reducing the computational cost required for training the model. Our machine learning model of transition levels has a root mean squared (mean absolute) error of 0.36 (0.27) eV vs high-fidelity hybrid functional values when averaged over 14 semiconductor systems from the II–VI and III–V families. As a guide for use on other systems, we assessed the model on simulated data to show the expected accuracy level as a function of bandgap for new materials of interest. Finally, we use the model to predict a complete space of impurity charge-state transition levels in all zinc blende III–V and II–VI systems.

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

Robust design of semi-automated clustering models for 4D-STEM datasets

Materials discovery and design require characterizing material structures at the nanometer and sub-nanometer scale. Four-Dimensional Scanning Transmission Electron Microscopy (4D-STEM) resolves the crystal structure of materials, but many 4D-STEM data analysis pipelines are not suited for the identification of anomalous and unexpected structures. This work introduces improvements to the iterative Non-Negative Matrix Factorization (NMF) method by implementing consensus clustering for ensemble learning. We evaluate the performance of models during parameter tuning and find that consensus clustering improves performance in all cases and is able to recover specific grains missed by the best performing model in the ensemble. The methods introduced in this work can be applied broadly to materials characterization datasets to aid in the design of new materials.

Bruefach, Alexandra (ORCID:0000000209323477)↗
DOE OSTI2025

High-resolution climate model datasets for energy infrastructure planning in a renewable-dependent future

Electrification and renewables deployment efforts are amplifying the interdependence of the climate and energy systems. Increases in climate model resolution, which is now approaching that of reanalysis datasets and operational weather forecast models, present a unique opportunity to use future climate projections for energy infrastructure planning. In this Perspective, we review recent developments in high-resolution climate modeling, which have been driven by increased computing power and advanced software tools. We then look ahead to discuss how high-resolution climate data can be used to plan for a renewable-dependent future, and envision a unified climate-energy model framework that captures the two-way feedbacks between these interdependent systems.

climate change↗
DOE OSTI2018

Using research networks to create the comprehensive datasets needed to assess nutrient availability as a key determinant of terrestrial carbon cycling

A wide range of research shows that nutrient availability strongly influences terrestrial carbon (C) cycling and shapes ecosystem responses to environmental changes and hence terrestrial feedbacks to climate. Nonetheless, our understanding of nutrient controls remains far from complete and poorly quantified, at least partly due to a lack of informative, comparable, and accessible datasets at regional-to-global scales. A growing research infrastructure of multi-site networks are providing valuable data on C fluxes and stocks and are monitoring their responses to global environmental change and measuring responses to experimental treatments. These networks thus provide an opportunity for improving our understanding of C-nutrient cycle interactions and our ability to model them. However, coherent information on how nutrient cycling interacts with observed C cycle patterns is still generally lacking. Here, we argue that complementing available C-cycle measurements from monitoring and experimental sites with data characterizing nutrient availability will greatly enhance their power and will improve our capacity to forecast future trajectories of terrestrial C cycling and climate. Therefore, we propose a set of complementary measurements that are relatively easy to conduct routinely at any site or experiment and that, in combination with C cycle observations, can provide a robust characterization of the effects of nutrient availability across sites. In addition, we discuss the power of different observable variables for informing the formulation of models and constraining their predictions. Most widely available measurements of nutrient availability often do not align well with current modelling needs. This highlights the importance to foster the interaction between the empirical and modelling communities for setting future research priorities.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Search for Majorana Neutrinos with the Complete KamLAND-Zen Dataset

We present a search for neutrinoless double-beta (0⁢𝜈⁢𝛽⁢𝛽) decay of 136 Xe using the full KamLAND-Zen 800 dataset with 745 kg of enriched xenon, corresponding to an exposure of 2.1 ton yr of 136 Xe. This updated search benefits from a more than twofold increase in exposure, recovery of photo-sensor gain, and reduced background from muon-induced spallation of xenon. Combining with the search in the previous KamLAND-Zen phase, we obtain a lower limit for the 0⁢𝜈⁢𝛽⁢𝛽 decay halflife of 𝑇$^{0⁢𝜈}_{1/2}$ >3.8 ×10 26 yr at 90% CL, a factor of 1.7 improvement over the previous limit. The corresponding upper limits on the effective Majorana neutrino mass are in the range 28–122 meV using phenomenological nuclear matrix element calculations.

Abe, S. [Tohoku University] (ORCID:000000022110513↗
DOE OSTI2025

Dark energy survey: Modeling strategy for multiprobe cluster cosmology and validation for the full six-year dataset

Here, we introduce an updated To&Krause2021 model for joint analyses of cluster abundances and large-scale two-point correlations of weak lensing and galaxy and cluster clustering (termed CL+3×2 pt analysis) and validate that this model meets the systematic accuracy requirements of analyses with the statistical precision of the final Dark Energy Survey (DES) Year 6 (Y6) dataset. The validation program consists of two distinct approaches, (i) identification of modeling and parametrization choices and impact studies using simulated analyses with each possible model misspecification and (ii) end-to-end validation using mock catalogs from customized Cardinal simulations that incorporate realistic galaxy populations and DES-Y6-specific galaxy and cluster selection and photometric redshift modeling, which are the key observational systematics. In combination, these validation tests indicate that the model presented here meets the accuracy requirements of DES-Y6 for CL+3×2 pt based on a large list of tests for known systematics. In addition, we also validate that the model is sufficient for several other data combinations: the CL+GC subset of this data vector (excluding galaxy–galaxy lensing and cosmic shear two-point statistics) and the CL+3×2 pt+BAO+SN (combination of CL+3×2 pt with the previously published Y6 DES baryonic acoustic oscillation and Y5 supernovae data).

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Expanding on the BRIAR Dataset: A Comprehensive Whole Body Biometric Recognition Resource at Extreme Distances and Real-World Scenarios (Collections 1-4)

The state-of-the-art in biometric recognition algorithms and operational systems has advanced quickly in recent years providing high accuracy and robustness in more challenging collection environments and consumer applications. However, the technology still suffers greatly when applied to non-conventional settings such as those seen when performing identification at extreme distances or from elevated cameras on buildings or mounted to UAVs. This paper summarizes an extension to the largest dataset currently focused on addressing these operational challenges, and describes its composition as well as methodologies of collection, curation, and annotation.

Cornett, David [ORNL] (ORCID:0000000222910860)↗
DOE OSTI2023

Predicting Power Outage During Extreme Weather with EAGLE-I and NWS Datasets

Extreme weather events, such as hurricanes, severe thunderstorms, and floods can significantly disrupt power grid systems, leading to electrical outages that result in inconvenience, economic losses, and life-threatening situations. There is a growing need for a robust and precise predictive model to forecast power outages, which will help prioritize emergency response before, during, and after extreme weather events. In this paper, we introduce machine-learning models that predict power outage risk at the state level during and after extreme weather events. We jointly utilized two publicly available datasets: the U.S. historical power outage data collected by the Environment for Analysis of Geo-Located Energy Information (EAGLE-I™) system, and the National Weather Service historical weather alert data sets. We highlight our initial result and discuss future work aimed at enhancing the model's robustness and accuracy for real-world applications.

Lee, Sangkeun (Matt)↗
DOE OSTI2017

Quantification of Arctic Soil and Permafrost Properties Using Ground-Penetrating Radar and Electrical Resistivity Tomography Datasets

Improving understanding of Arctic ecosystem climate feedback and parameterization of models that simulate freeze-Thaw dynamics require advances in quantifying soil and snow properties. Due to the significant spatiotemporal variability of soil properties and the limited information provided by point-scale measurements (e.g., cores), geophysical methods hold potential for improving soil and permafrost characterization. In this study, we evaluate the use of a ground-penetrating radar (GPR) to estimate thaw layer thickness, snow depth, and ice-wedge characteristics in an ice-wedge-dominated tundra region near Barrow, AK, USA. To this end, we analyze GPR and point-scale measurements collected along several parallel transects at the end of the growing season and the end of frozen season. In addition, we compare the structural information extracted from the GPR data with electrical resistivity tomography (ERT) information about ice-wedge characteristics. Our study generally highlights the value of GPR data collected in the frozen season, when conditions lead to the improved GPR signal-To-noise ratio, facilitate data acquisition, and reduce acquisition-related ecosystem disturbance relative to growing season. We document for the first time that GPR data collected during the frozen season can provide reliable estimates of active layer thickness and geometry of ice wedges. We find that the ice-wedge geometry extracted from GPR data collected during the frozen season is consistent with ERT data, and that GPR data can be used to constrain the ERT inversion. Consistent with recent studies, we also find that GPR data collected during the frozen season can provide good estimates of snow thickness, and that GPR data collected during the growing season can provide reliable estimate thaw depth. As a result, our quantification of the value of the GPR and ERT data collected during growing and frozen seasons paves the way for coupled inversion of the datasets to improve understanding of permafrost variability.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Decoding crystallography from high-resolution electron imaging and diffraction datasets with deep learning

While machine learning has been making enormous strides in many technical areas, it is still massively underused in transmission electron microscopy. To address this, a convolutional neural network model was developed for reliable classification of crystal structures from small numbers of electron images and diffraction patterns with no preferred orientation. Diffraction data containing 571,340 individual crystals divided among seven families, 32 genera, and 230 space groups were used to train the network. Despite the highly imbalanced dataset, the network narrows down the space groups to the top two with over 70% confidence in the worst case and up to 95% in the common cases. As examples, we benchmarked against alloys to two-dimensional materials to cross-validate our deep-learning model against high-resolution transmission electron images and diffraction patterns. We present this result both as a research tool and deep-learning application for diffraction analysis.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Simultaneous cross-evaluation of heterogeneous E. coli datasets via mechanistic simulation

The extensive heterogeneity of biological data poses challenges to analysis and interpretation. Construction of a large-scale mechanistic model of Escherichia coli enabled us to integrate and cross-evaluate a massive, heterogeneous dataset based on measurements reported by various groups over decades. We identified inconsistencies with functional consequences across the data, including that the total output of the ribosomes and RNA polymerases described by data are not sufficient for a cell to reproduce measured doubling times, that measured metabolic parameters are neither fully compatible with each other nor with overall growth, and that essential proteins are absent during the cell cycle—and the cell is robust to this absence. Finally, considering these data as a whole leads to successful predictions of new experimental outcomes, in this case protein half-lives.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

ATLAS flavour-tagging algorithms for the LHC Run 2 $pp$ collision dataset

The flavour-tagging algorithms developed by the ATLAS Collaboration and used to analyse its dataset of $\sqrt{s}$ = 13 TeV $pp$ collisions from Run 2 of the Large Hadron Collider are presented. These new tagging algorithms are based on recurrent and deep neural networks, and their performance is evaluated in simulated collision events. These developments yield considerable improvements over previous jet-flavour identification strategies. At the 77% $b$-jet identification efficiency operating point, light-jet (charm-jet) rejection factors of 170 (5) are achieved in a sample of simulated Standard Model $t\bar{t}$ events; similarly, at a $c$-jet identification efficiency of 30%, a light-jet ($b$-jet) rejection factor of 70 (9) is obtained.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Ultrafast Error-bounded Lossy Compression for Scientific Datasets

Today's scientific high-performance computing applications and advanced instruments are producing vast volumes of data across a wide range of domains, which impose a serious burden on data transfer and storage. Error-bounded lossy compression has been developed and widely used in the scientific community because it not only can significantly reduce the data volumes but also can strictly control the data distortion based on the user-specified error bound. Existing lossy compressors, however, cannot offer ultrafast compression speed, which is highly demanded by numerous applications or use cases (such as in-memory compression and online instrument data compression). In this paper, we propose a novel ultrafast error-bounded lossy compressor that can obtain fairly high compression performance on both CPUs and GPUs and with reasonably high compression ratios. The key contributions are threefold. (1) We propose a generic error-bounded lossy compression framework---called SZx---that achieves ultrafast performance through its novel design comprising only lightweight operations such as bitwise and addition/subtraction operations, while still keeping a high compression ratio. (2) We implement SZx on both CPUs and GPUs and optimize the performance according to their architectures. (3) We perform a comprehensive evaluation with six real-world production-level scientific datasets on both CPUs and GPUs. Experiments show that SZx is 2~16x faster than the second-fastest existing error-bounded lossy compressor (either SZ or ZFP) on CPUs and GPUs, with respect to both compression and decompression.

Yu, Xiaodong↗