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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 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Conformational Dynamics and Catalytic Backups in a Hyper-thermostable Engineered Archaeal Protein Tyrosine Phosphatase

Protein tyrosine phosphatases (PTPs) are a family of enzymes that play important roles in regulating cellular signaling pathways. The activity of these enzymes is regulated by the motion of a catalytic loop that places a critical conserved aspartic acid side chain into the active site for acid–base catalysis upon loop closure. These enzymes also have a conserved phosphate-binding loop that is typically highly rigid and forms a well-defined anion-binding nest. The intimate links between loop dynamics and chemistry in these enzymes make PTPs an excellent model system for understanding the role of loop dynamics in protein function and evolution. In this context, archaeal PTPs, which have often evolved in extremophilic organisms, are highly understudied, despite their unusual biophysical properties. We present here an engineered chimeric PTP (ShufPTP) generated by shuffling the amino acid sequence of five extant hyperthermophilic archaeal PTPs. Despite ShufPTP’s high sequence similarity to its natural counterparts, it presents a suite of unique properties, including high flexibility of the phosphate binding P-loop, facile oxidation of the active-site cysteine, mechanistic promiscuity, and, most notably, hyperthermostability, with a denaturation temperature likely >130 °C (>8 °C higher than the highest recorded growth temperature of any archaeal strain). Our combined structural, biochemical, biophysical, and computational analysis provides insight both into how small steps in evolutionary space can radically modulate the biophysical properties of an enzyme and showcases the tremendous potential of archaeal enzymes for biotechnology, to generate novel enzymes capable of operating under extreme conditions.

archaea↗
DOE OSTI2025

The Mystery of Baselevel Controls in the Incision History of the Central Colorado Plateau

Erosion can remain active and changing in landscapes long after tectonic drivers have ceased, potentially due to local-geologic controls, climate changes, or geodynamics. We present new fluvial incision-rate histories and terrain analyses of the Colorado River system through the central Colorado Plateau to understand what has caused the variable erosion across this post-orogenic landscape. Results from new cosmogenic and luminescence dating of fluvial terrace and upland gravel deposits in Glen and Meander Canyons establish incision-rate histories that are marked by an Early-Middle Pleistocene erosion hiatus, followed by ~200 m of rapid incision over the last ~350 kyr. Projection of fluvial topography from above knickzones of the Colorado River drainage system roughly agree with the observed magnitude of recent incision and reflect a common baselevel fall from Pliocene river integration through Grand Canyon, which is still propagating through the drainage. A response-time model indicates that baselevel fall from integration likely took 2–4 Myr to reach the central Colorado Plateau and 100s kyr to travel across the study area, potentially accounting for incision rate changes in the fluvial terrace records of Meander and Glen Canyons. The upstream-migrating incision has likely been partitioned into multiple waves across the landscape due to the local geologic controls of lava damming, salt tectonics, and heterogenous bedrock. As baselevel fall from Pliocene Colorado River integration diffuses upstream, it can only account for perhaps a quarter of the total ~2 km of exhumation in the central Colorado Plateau, demanding an unknown driver for significant erosion in the Pliocene.

58 GEOSCIENCES↗
DOE OSTI2025

Global tuning of hadronic interaction models with accelerator-based and astroparticle data

In high-energy and astroparticle physics, event generators play an essential role, even in the simplest data analyses. As analysis techniques become more sophisticated, e.g. based on deep neural networks, their correct description of the observed event characteristics becomes even more important. Physical processes occurring in hadronic collisions are simulated within a Monte Carlo framework. A major challenge is the modeling of hadron dynamics at low momentum transfer, which includes the initial and final phases of every hadronic collision. QCD-inspired phenomenological models used for these phases cannot guarantee completeness or correctness over the full phase space. These models usually include parameters which must be tuned to suitable experimental data. Until now, event generators have been developed and tuned mainly on the basis of data from high-energy physics experiments at accelerators. The wealth of data available from the latest generation of astroparticle experiments has not yet been fully exploited, and in many cases is not satisfactorily described. Both kinds of data sets are complementary as astroparticle experiments provide sensitivity especially to hadrons produced nearly parallel to the collision axis and cover center-of-mass energies up to several hundred TeV, well beyond those reached at colliders so far. In this report, we provide an overview of state-of-the-art event generators and their tuning, including the most relevant inputs from high-energy accelerator and astroparticle experiments. We present a road map that shows, for the first time, how the unified tuning of event generators with accelerator-based and astroparticle data can be performed.

Albrecht, J. [Ruhr U., Bochum, RAPP Ctr.; Ruhr U.,↗
DOE OSTI2025

Conjugation effect of amine molecules in non-aqueous Mg redox flow batteries

Nonaqueous magnesium redox flow batteries (Mg RFBs) are attractive for low-cost, high-energy-density and long-cycle-life stationary energy storage applications. However, state-of-the-art cathode redox-active molecules suffer from low solubility and low redox potential. Herein, we screened a range of cathode redox-active molecules and identified amine molecules as optimal to couple with the Mg anode. The properties of amine derivatives and their performances were collected to establish the correlation between molecular structures and electrochemical performances. The redox potential and solubility of these amine molecules were influenced by the π-conjugated and non-conjugated structures of amine derivatives. Density functional theory (DFT) simulations and the inverse aromatic fluctuation index (FLU −1 ) verified that conjugation had an important role in stabilizing the molecule and increasing its redox potential. Notably, tris[4-(diethylamino)phenyl]amine (TDPA) achieved the highest theoretical energy density (∼120 Wh L −1 ) due to its high solubility (∼0.9 M) and voltage (∼2.5 V vs. Mg/Mg 2+ ). We also demonstrated that ether solvents were crucial for stable, high-solubility catholytes, while bulk anions did not affect the redox potential of these p-type molecules. In a Mg-amine RFB configuration, the battery delivered 2.50 V, a specific discharge capacity of 106.5 mAh g −1 , an initial coulombic efficiency of 90.74%, and a capacity retention of 93.88% after 150 cycles.

Qin, Yunan [University of Utah, Salt Lake City, UT↗
DOE OSTI2025

Elephant range and population, strontium isotopes, and genetics combine to give local-scale specificity to ivory hotspot tracking

We use Sr isotopes to increase the precision of DNA-based origin estimates of wildlife products. Population information is used to develop Sr isotope Elephant Polygons that are overlaid onto the region of origin identified by DNA assignment to determine the sources of seized ivory samples. Our approach is cognizant of isotope mixing due to isotope turnover within animals and also of the large home range of elephants or other mobile species. Genetic information from 3 different law enforcement ivory seizures suggests a region of origin confined to Kenya and Tanzania in eastern Africa. We determine characteristic 87 Sr/ 86 Sr ratios for each of 25 different Elephant Polygons within this region using analyses of more the 600 known-origin reference samples. Using both the 87 Sr/ 86 Sr ratios of the seized ivory samples and elephant population estimates from individual Elephant Polygons we find that at least 75 % of the samples likely came from a single Elephant Polygon which includes the Tsavo National Parks in Kenya and the Mkomazi National Park in Tanzania. A few samples may have come from other regions, most likely from Tanzania. This study illustrates the value of combining genetics, isotope geochemistry, and population surveys in wildlife forensics studies.

Africa↗
DOE OSTI2025

DESI DR2 results. I. Baryon acoustic oscillations from the Lyman alpha forest

We present the baryon acoustic oscillation (BAO) measurements with the Lyman-𝛼 (Ly⁢𝛼) forest from the second data release (DR2) of the Dark Energy Spectroscopic Instrument (DESI) survey. Our BAO measurements include both the autocorrelation of the Ly⁢𝛼 forest absorption observed in the spectra of high-redshift quasars and the cross-correlation of the absorption with the quasar positions. The total sample size is approximately a factor of 2 larger than the DR1 dataset, with forest measurements in over 820,000 quasar spectra and the positions of over 1.2 million quasars. We describe several significant improvements to our analysis in this paper, and two supporting papers describe improvements to the synthetic datasets that we use for validation and how we identify damped Ly⁢𝛼 absorbers. Our main result is that we have measured the BAO scale with a statistical precision of 1.1% along and 1.3% transverse to the line of sight, for a combined precision of 0.65% on the isotropic BAO scale at 𝑧 eff =2.33. This excellent precision, combined with recent theoretical studies of the BAO shift due to nonlinear growth, motivated us to include a systematic error term in Ly⁢𝛼 BAO analysis for the first time. We measure the ratios 𝐷 𝐻 ⁡(𝑧 eff )/𝑟 𝑑 = 8.632 ± 0.098 ± 0.026 and 𝐷 𝑀 ⁡(𝑧 eff )/𝑟 𝑑 = 38.99 ± 0.52 ± 0.12, where 𝐷 𝐻 = 𝑐/𝐻⁡(𝑧) is the Hubble distance, 𝐷 𝑀 is the transverse comoving distance, 𝑟 𝑑 is the sound horizon at the drag epoch, and we quote both the statistical and the theoretical systematic uncertainty. The companion paper presents the BAO measurements at lower redshifts from the same dataset and the cosmological interpretation.

baryon acoustic oscillations↗
DOE OSTI2025

Hadronic Vacuum Polarization for the Muon 𝑔 − 2 from Lattice QCD: Long-Distance and Full Light-Quark Connected Contribution

We present results for the dominant light-quark connected contribution to the long-distance window of the hadronic vacuum polarization (HVP) contribution to the muon 𝑔 − 2 from lattice quantum chromodynamics. Specifically, with a new determination of the lattice scale on MILC’s physical-mass HISQ ensembles, using the Ω− baryon mass, we obtain a result of 𝑎$^{𝑙⁢𝑙,LD}_{𝜇}$⁡(conn) = 400.2⁢(2.3) stat ⁢(3.7) syst ⁢[4.3] total × 10 −10 . Summing this result with our recent determinations of the light-quark connected contributions to the short- and intermediate-distance windows, we obtain a subpercent precision determination of the light-quark-connected contribution to HVP of 𝑎$^{𝑙⁢𝑙}_{𝜇}$⁡(conn) = 655.2⁢(2.3) stat ⁢(3.9) syst ⁢[4.5]total×10 −10 . Finally, as a consistency check, we verify that an independent analysis of the full contribution is in agreement with the sum of individual windows. We discuss our future plans for improvements of our HVP calculations to meet the target precision of the Fermilab 𝑔 − 2 experiment.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Anomalous temperature-dependent magnetization in the nearly collinear antiferromagnet Y 2 Co 3

Y 2 Co 3 is a newly discovered antiferromagnetic (AFM) compound with distorted kagome layers. Here, previous investigations via bulk magnetization measurements suggested a complex non-collinear magnetic behavior, with magnetic moments primarily anti-aligned along the b axis and some canting towards the ac plane. In this study, we report the magnetic structure of Y 2 Co 3 to be an A-type AFM structure with ferromagnetic (FM) interactions within the distorted kagome plane and an inter-plane antiferromagnetic interaction, as determined by single crystal neutron diffraction. The magnetic moments align along the b axis, with minimal canting towards the c axis, at odds with the previous interpretation of bulk magnetization measurements. The magnetic moments on the two distinct Co sites are (0, -0.68, 0) μB and (0, 1.25, 0.07) μ B . We attribute the previously reported ”non-collinear” behavior to the considerable temperature dependence of itinerant AFM exchange interactions, induced by thermal contraction along the b axis. Additionally, our examination of lattice constants through pressure studies reveals compensating effects on FM and AFM interactions, resulting in negligible pressure dependence of T N .

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Hadronic vacuum polarization for the muon 𝑔 − 2 from lattice QCD: Complete short and intermediate windows

We present complete results for the hadronic vacuum polarization (HVP) contribution to the muon anomalous magnetic moment 𝑎 𝜇 in the short- and intermediate-distance window regions, which account for roughly 10% and 35% of the total HVP contribution to 𝑎 𝜇 , respectively. In particular, we perform lattice-QCD calculations for the isospin-symmetric connected and disconnected contributions, as well as corrections due to strong-isospin breaking. For the short-distance window observables, we investigate the so-called log-enhancement effects as well as the significant oscillations associated with staggered quarks in this region. For the dominant, isospin-symmetric light-quark-connected contribution, we obtain 𝑎$^{𝑙⁢𝑙,SD}_{𝜇⁡}$(conn) = 48.139⁢(11) stat ⁢(91) syst ⁢[92] total × 10 −10 and 𝑎$^{𝑙⁢𝑙,W}_{𝜇}$⁡(conn) = 206.90⁢(14) stat ⁢(61) syst ⁢[63] total × 10 −10 . We use Bayesian model averaging to fully estimate the covariance matrix between the individual contributions. Our determinations of the complete window contributions are 𝑎$^{SD}_{𝜇}$ = 69.05⁢(1) stat⁢ (21) syst ⁢[21] total × 10 −10 and 𝑎$^{W}_{𝜇}$ = 236.45⁢(17) stat⁢ (83) syst ⁢[85] total × 10 −10 . This work is part of our ongoing effort to compute all contributions to HVP with an overall uncertainty at the few-permille level.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

High-precision scale setting with the Ω-baryon mass and gradient flow

The gradient-flow scale 𝑤 0 in lattice QCD is determined using the mass of the Ω − baryon to set the physical scale. Nine ensembles using the highly improved staggered quark (HISQ) action with lattice spacings of 0.15 fm down to 0.04 fm are used, seven of which have nearly physical light-quark masses. Electromagnetic corrections to the Ω − mass are defined in order to compute a pure-QCD Ω mass. The final result is 𝑤 0 = 0.17187⁢(68) fm, corresponding to a relative uncertainty of 0.40% and a central value in good agreement with previous calculations in the literature.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

“Understanding Robustness Lottery”: A Geometric Visual Comparative Analysis of Neural Network Pruning Approaches

Deep learning approaches have provided state-of-the-art performance in many applications by relying on large and overparameterized neural networks. However, such networks are very brittle and are difficult to deploy on resource-limited platforms. Model pruning, i.e., reducing the size of the network, is a widely adopted strategy that can lead to a more robust and compact model. Many heuristics exist for model pruning, but our understanding of the pruning process remains limited due to the black-box nature of a neural network model. Empirical studies show that some heuristics improve performance whereas others can make models more brittle. Here, this work aims to shed light on how different pruning methods alter the network’s internal feature representation and the corresponding impact on model performance. To facilitate a comprehensive comparison and characterization of the high-dimensional model feature space, we introduce a visual geometric analysis of feature representations. We evaluated a set of critical geometric concepts decomposed from the commonly adopted classification loss and used them to design a visualization system to compare and highlight the impact of pruning on model performance and feature representation. The proposed tool provides an environment for an in-depth comparison of pruning methods and a comprehensive understanding of how the model responds to common data corruption. By leveraging the proposed visualization, machine learning researchers can reveal the similarities between pruning methods and redundancy in robustness evaluation benchmarks, obtain geometric insights about the differences between pruned models that achieve superior robustness performance, and identify samples that are robust or fragile to model pruning and common data corruption.

Li, Zhimin [Univ. of Utah, Salt Lake City, UT (Uni↗
DOE OSTI2026

Same Data, Different Audiences: Using Personas to Scope a Supercomputing Job Queue Visualization

Domain-specific visualizations sometimes focus on narrow, albeit important, tasks for one group of users. This focus limits the utility of a visualization to other groups working with the same data. While tasks elicited from other groups can present a design pitfall if not disambiguated, they also present a design opportunity—namely, the development of visualizations that support multiple groups. This development choice presents a trade-off of broadening the scope but limiting support for the more narrow tasks of any one group, which in some cases can enhance the overall utility of the visualization. We investigate this scenario through a design study where we develop Guidepost, a notebook-embedded visualization of data that helps scientists assess compute wait times, machine learning researchers understand prediction accuracy, and system maintainers analyze usage trends. We adapt the use of personas for visualization design from existing literature in the HCI and design domains, applying them to categorize tasks based on their uniqueness across stakeholder personas. Under this model, tasks shared between all groups should be supported by interactive visualizations and tasks unique to each group can be deferred to scripting with notebook-embedded visualization design. We evaluate our visualization through real-world case studies and a task-focused evaluation with nine participants. We observe that together, Guidepost's visual encodings, interactions, and export capabilities support the tasks of our differing personas.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

The weak land carbon sink hypothesis

Over the past three decades, assessments of the contemporary global carbon budget consistently report a strong net land carbon sink. Here, we review evidence supporting this paradigm and quantify the differences in global and Northern Hemisphere estimates of the net land sink derived from atmospheric inversion and satellite-derived vegetation biomass time series. Our analysis, combined with additional synthesis, supports a hypothesis that the net land sink is substantially weaker than commonly reported. At a global scale, our estimate of the net land carbon sink is 0.8 ± 0.7 petagrams of carbon per year from 2000 through 2019, nearly a factor of two lower than the Global Carbon Project estimate. With concurrent adjustments to ocean (+8%) and fossil fuel (−6%) fluxes, we develop a budget that partially reconciles key constraints provided by vegetation carbon, the north-south CO 2 gradient, and O 2 trends. We further outline potential modifications to models to improve agreement with a weaker land sink and describe several approaches for testing the hypothesis.

Randerson, James T. [Univ. of California, Irvine, ↗
DOE OSTI2026

A Concept of a Convection–Cloud Chamber to Study Aerosol–Cloud–Drizzle Interactions

Understanding and quantifying the full chain of processes from aerosol activation to drizzle formation, and the associated feedbacks to the aerosol chemical and physical properties, all within a turbulent cloud are some of the toughest challenges in atmospheric chemistry and physics and are keys to the cloud–precipitation puzzle. This paper describes a concept for a new type of research facility consisting of a cloud chamber plus associated instrumentation and computational models, to explore aerosol–cloud interactions and processing, cloud optical properties, entrainment–cloud interactions, and quantitative assessment of drizzle onset. The envisioned design is for a 3 m × 3 m × 9 m chamber, such that the height is sufficient to achieve long lifetimes for aerosol processing and for significant drizzle growth by collision and coalescence. A suite of computational tools for simulating microphysical properties in the chamber provides a digital twin for designing the chamber and a range of example experiments. Theory and test results from novel remote sensing systems for exploring chemical and physical interactions and evolution of aerosols, cloud droplets, and drizzle within turbulent clouds are described. Testing of technology needed for the operation of a large-volume chamber, including aerosol generation methods and novel materials for water vapor boundary conditions, is described. Simulations suggest that spatially uniform turbulence and microphysical properties can be sustained in a steady state, with reasonable aerosol and water vapor fluxes, and that substantial drizzle can be produced through collision and coalescence of cloud droplets. Remaining challenges for more detailed engineering design and a discussion of possible first-light experiments are described.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Enabling Efficient Sparse Computations using Linear Algebra Aware Compilers

This project developed the LAPIS compiler framework, built on the Multilevel Intermediate Representation (MLIR), to optimize sparse linear algebra operations and support performance portability across diverse architectures. The main innovation of LAPIS is the Kokkos dialect, which allows for lowering codes from a high productivity language to different architectures in an elegant way. The dialect also allows the conversion of lower-level MLIR code to C++ Kokkos code, facilitating the integration of scientific machine learning (SciML) models into applications. To extend LAPIS for distributed memory architectures, a new partition dialect was created to manage the distribution of sparse tensors and express communication patterns for sparse linear algebra operations. This dialect also supports the distributed execution of operators and includes algorithmic optimizations to minimize communication to improve performance. The project also demonstrates that MLIR can enable effective linear algebra-level optimizations, improving performance on different GPUs for both sparse and dense linear algebra kernels. Key applications of LAPIS include sparse linear algebra and graph kernels, TenSQL, a relational database management solution built on GraphBLAS, and the development of subgraph isomorphism and monomorphism kernels, showcasing performance portability. In summary, the LAPIS framework supports productivity, performance, portability, and distributed memory execution, while also enabling linear algebra-level optimizations that are challenging in traditional programming languages, with successful applications ranging from simple sparse linear algebra to complex graph kernels.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Deep Search for Joint Sources of Gravitational Waves and High-energy Neutrinos with IceCube during the Third Observing Run of LIGO and Virgo

The discovery of joint sources of high-energy neutrinos and gravitational waves has been a primary target for the LIGO, Virgo, KAGRA, and IceCube observatories. The joint detection of high-energy neutrinos and gravitational waves would provide insight into cosmic processes, from the dynamics of compact object mergers and stellar collapses to the mechanisms driving relativistic outflows. The joint detection of multiple cosmic messengers can also elevate the significance of the common observation even when some or all of the constituent messengers are subthreshold, i.e., not significant enough to declare their detection individually. Using data from the LIGO, Virgo, and IceCube observatories, including subthreshold events, we searched for common sources of gravitational waves and high-energy neutrinos during the third observing run of the Advanced LIGO and Advanced Virgo detectors. Our search did not identify significant joint sources. We derive constraints on the rate densities of joint sources. Our results constrain the isotropic neutrino emission from gravitational-wave sources for very high values of the total energy emitted in neutrinos (>10 52 –10 54 erg).

Abbasi, R. [Loyola University Chicago] (ORCID:0000↗
DOE OSTI2025

Hadronic vacuum polarization for the muon g - 2 from lattice QCD: Complete short and intermediate windows

We present complete results for the hadronic vacuum polarization (HVP) contribution to the muon anomalous magnetic moment a μ in the short- and intermediate-distance window regions, which account for roughly 10% and 35% of the total HVP contribution to a μ , respectively. In particular, we perform lattice-QCD calculations for the isospin-symmetric connected and disconnected contributions, as well as corrections due to strong-isospin breaking. For the short-distance window observables, we investigate the so-called log-enhancement effects as well as the significant oscillations associated with staggered quarks in this region. For the dominant, isospin-symmetric light-quark-connected contribution, we obtain a μ l l , SD ( conn ) = 48.139 ( 11 ) stat ( 91 ) syst [ 92 ] total × 10 - 10 and a μ l l , W ( conn ) = 206.90 ( 14 ) stat ( 61 ) syst [ 63 ] total × 10 - 10 . We use Bayesian model averaging to fully estimate the covariance matrix between the individual contributions. Our determinations of the complete window contributions are a μ SD = 69.05 ( 1 ) stat ( 21 ) syst [ 21 ] total × 10 - 10 and a μ W = 236.45 ( 17 ) stat ( 83 ) syst [ 85 ] total × 10 - 10 . This work is part of our ongoing effort to compute all contributions to HVP with an overall uncertainty at the few-permille level.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗