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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 OSTI2025

A comparative analysis of YOLOv8 and U-Net image segmentation approaches for transmission electron micrographs of polycrystalline thin films

Metallic thin films offer a platform to experimentally study the dynamics of microstructural evolution, but the required transmission electron microscopy (TEM)-based imaging generates complex images that are challenging to segment and quantify. This work provides a comparative analysis of a new YOLOv8 model and an established U-Net model for bright-field TEM images of polycrystals, employing a framework leveraging physical observables to evaluate performance against two hand-traced benchmark datasets. This methodology obviates the comparison of large, diversely structured, and manually labeled datasets that are required to assess performance on a per-image/per-pixel basis. It is found that the YOLOv8 model, adapted for real-time instance segmentation, has up to 43× faster inferencing (NVIDIA GeForce RTX 4090) compared to U-Net and reconstructs hand-traced grain size distributions (GSDs) with excellent fidelity, finding mean diameter within 3% for grains near an optimal magnification; for grains that deviate from the optimal pixel-diameter, the size of small- (large)-diameter grains is systematically over- (under)-estimated. This is partially mitigated by including scale-aware augmentations during training. Moreover, when the bias is corrected post-inference by a rigid shift in distribution, the YOLOv8 model reproduces ground truth GSDs with exceptional fidelity, with statistical tests indicating <5% probability that the distributions are distinct. Based on ground truth data, calibration curves pertaining to this shift can be constructed for a given model. This issue is not present in the U-Net model’s results, indicating that for quantitative measurements where the true size of objects is of interest, special procedures must be implemented for YOLO-based models.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Lightning and Radar Measures of Mixed-Phase Updraft Variability in Tracked Storms during the TRACER Field Campaign in Houston, Texas

Properties of 7488 thunderstorms are summarized for June–September 2022 during the Tracking Aerosol Convection Interactions Experiment (TRACER) field campaign Houston, Texas, using polarimetric weather radar and VHF 3D Lightning Mapping Array data. Automated tracking of storms linked each instrument’s measurements to a data-defined, time-evolving storm footprint. Within each storm, the depth and magnitude of episodic columns of radar differential reflectivity and specific differential phase quantified the prevalence of updrafts that activated mixed-phase precipitation pathways. Lightning measurements further distinguished the degree of rimed precipitation formation: the fraction of tracks with lightning varied from day to day and cells with lightning had stronger polarimetric columns. Track-level correlation of the lightning flash rate with radar polarimetric measures had substantial spread, showing that lightning provides an additional signal of mixed-phase precipitation processes that can complement future studies of thermodynamic and aerosol controls on cloud microphysics in the Houston region.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Defect-Driven Redox Interplay on Anatase TiO 2 : Surface-Structure Dependent Activation for CO 2 Hydrogenation Catalysis

Titanium dioxide (TiO 2 ) is one of the most extensively studied oxides as an active catalyst or catalyst support, particularly in energy and environmental applications, but the atomistic mechanisms governing its dynamic response to reactive environments and their correlation to reactivity remain largely elusive. Using in situ environmental transmission electron microscopy (ETEM), synchrotron X-ray diffraction (XRD), ambient-pressure X-ray photoelectron spectroscopy (AP-XPS), temperature-programmed reduction (TPR), reactivity measurements, and theoretical modeling, we reveal the dynamic interplay between oxygen loss and replenishment of anatase TiO 2 under varying reactive conditions. Under H 2 exposure, anatase TiO 2 undergoes surface reduction via lattice oxygen loss, forming Ti 3 O 5 . In contrast, CO 2 exposure induces oxygen replenishment, reversing stoichiometry. In mixed H2/CO 2 environments, the reverse water–gas shift (RWGS) reaction proceeds selectively on stepped and high-indexed TiO 2 surfaces, whereas the thermodynamically stable TiO 2 (101) surface remains inactive and intact. Critically, H 2 pretreatment generates oxygen vacancies on TiO 2 (101), transforming it into an active Ti 3 O 5 or defect-rich surface that catalyzes RWGS. By correlating surface structure, defect dynamics, and gas-phase interactions, this work deciphers the competition between H 2 -driven reduction and CO 2 -driven oxidation pathways at the atomic scale. Furthermore, these insights establish defect engineering as a strategic lever to activate inert TiO 2 facets, advancing the design of adaptive catalysts for sustainable fuel synthesis technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Measurement of In-Medium Jet Modification Using Direct Photon + Jet and 𝜋 0 + Jet Correlations in 𝑝 + 𝑝 and Central Au + Au Collisions at $\sqrt{s_{NN}}$ = 200 GeV

The STAR Collaboration presents measurements of the semi-inclusive distribution of charged-particle jets recoiling from energetic direct-photon (𝛾 dir ) and neutral-pion (𝜋 0 ) triggers in 𝑝 + 𝑝 and central Au + Au collisions at $\sqrt{s_{NN}}$ =2 00 GeV over a broad kinematic range, for jet resolution parameters 𝑅 = 0.2 and 0.5. Medium-induced jet yield suppression is observed to be larger for 𝑅 = 0.2 than for 0.5, reflecting the angular range of jet energy redistribution due to quenching. The predictions of model calculations incorporating jet quenching are not fully consistent with the observations. Furthermore, these results provide new insight into the physical origins of jet quenching.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Onset of Constituent Quark Number Scaling in Heavy-Ion Collisions at RHIC

Partonic collectivity is one of the necessary signatures for the formation of quark-gluon plasma in high-energy nuclear collisions. Number of constituent quarks (NCQ) scaling has been observed for hadron elliptic flow 𝑣2 in top energy nuclear collisions at the Relativistic Heavy Ion Collider and the LHC, and this has been theoretically suggested as strong evidence for partonic collectivity. In this Letter, a systematic analysis of 𝑣 2 of 𝜋 ± , 𝐾 ± , 𝐾$^{0}_{𝑆}$, 𝑝, and Λ in Au+Au collisions at $\sqrt{s_{NN}}$ = 3.2, 3.5, 3.9, and 4.5 GeV, with the STAR experiment at the Relativistic Heavy Ion Collider, is presented. NCQ scaling is markedly violated at 3.2 GeV, consistent with a hadronic-interaction dominated equation of state. However, as the collision energy increases, a gradual evolution to NCQ scaling is observed. In conclusion, this beam-energy dependence of 𝑣 2 for all hadrons studied provides evidence for the onset of dominant partonic interactions by $\sqrt{s_{NN}}$ = 4.5 GeV.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Biotechnological solutions for critical mineral recovery from unconventional feedstocks

Secure and sustainable metal recovery from unconventional feedstocks is needed to meet the mineral demands of energy, defense, and electronic technologies. Here, we highlight the potential to leverage nature’s ability to extract and differentiate metal ions in biotechnologies that could become the next generation of mining and refining. We describe bulk and trace processes and then discuss the advances and opportunities of two key bioprocesses: microbially mediated solubilization of metal ions from solid matrices (termed ‘bioleaching’) and bio-based separation of solubilized ions via selective adsorption to proteins. Both biotechnologies have advantages such as reduced energy input for leaching low-grade feedstocks and reduced organic solvent demand for separating ions with similar physiochemical properties but require more development for industrial scale recovery from unconventional feedstocks. Innovation in biological science and engineering may bring timely solutions to key challenges toward recovering critical minerals from unconventional feedstocks.

organic↗
DOE OSTI2025

Hydrogen bonding to the formate ligand: Structural characterization of 2,2′:6′,2″-terpyridine zinc formate·H 2 O

Here, two polymorphs of the 2,2’:6’,2”-terpyridine zinc formate compound (terpy)Zn(O 2 CH) 2 •H 2 O have been structurally characterized by X-ray diffraction. In each case, the formate ligands coordinate via a K 1 -monodentate coordination mode and participate in hydrogen bonding interactions with water molecules. Despite this similarity, however, the polymorphs exhibit different hydrogen bonding motifs. Specifically, while one polymorph forms chains in which water molecules link adjacent (terpy)Zn(O 2 CH) 2 molecules, the other polymorph consists of discrete tetranuclear [(terpy)Zn(O 2 CH) 2 •H 2 O] 4 moieties.

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

Hardware acceleration for HPS algorithms in two and three dimensions

We provide a flexible, open-source framework for hardware acceleration, namely massively-parallel execution on general-purpose graphics processing units (GPUs), applied to the hierarchical Poincaré–Steklov (HPS) family of algorithms for building fast direct solvers for linear elliptic partial differential equations. To take full advantage of the power of hardware acceleration, we propose two variants of HPS algorithms to improve performance on two- and three-dimensional problems. In the two-dimensional setting, we introduce a novel recomputation strategy that minimizes costly data transfers to and from the GPU; in three dimensions, we modify and extend the adaptive discretization technique of Geldermans and Gillman [1] to greatly reduce peak memory usage. We provide an open-source implementation of these methods written in JAX, a high-level accelerated linear algebra package, which allows for the first integration of a high-order fast direct solver with automatic differentiation tools. We conclude with extensive numerical examples showing our methods are fast and accurate on two- and three-dimensional problems.

Fast direct solvers↗
DOE OSTI2026

Nonlinear optimal recovery in Hilbert spaces

Here, this paper investigates solution strategies for nonlinear problems in Hilbert spaces, such as nonlinear partial differential equations (PDEs) in Sobolev spaces, when only finite measurements are available. We formulate this as a nonlinear optimal recovery problem, establishing its well-posedness and proving its convergence to the true solution as the number of measurements increases. However, the resulting formulation might not have a finite-dimensional solution in general. We thus present a sufficient condition for the finite dimensionality of the solution, applicable to problems with well-defined point evaluation measurements. To address the broader setting, we introduce a relaxed nonlinear optimal recovery and provide a detailed convergence analysis. An illustrative example is given to demonstrate that our formulations and theoretical findings offer a comprehensive framework for solving nonlinear problems in infinite-dimensional spaces with limited data.

convergence↗
DOE OSTI2025

Towards Seamless Interoperability of MPI-OpenMP Applications

A chasm exists between mathematical software libraries written for MPI-based applications and those written for OpenMP applications. Recently, however, PETSc enables the simple use of its MPI-based linear solvers from OpenMP applications. Separately, the MPICH MPI development team has started a new project to allow almost seamless MPI use in OpenMP applications. Both proposed approaches would result in a similar user experience. Here, we discuss the reasons for these projects and their potential for providing more numerical library choices for OpenMP applications, including the unlimited assortment of linear solvers available in PETSc. In addition, we present the performance of an application using the first approach, demonstrating its efficacy.

MPI↗
DOE OSTI2025

jaxhps: An elliptic PDE solver built with machine learning in mind

Elliptic partial differential equations (PDEs) can model many physical phenomena, such as electrostatics, acoustics, wave propagation, and diffusion. In scientific machine learning settings, a high-throughput PDE solver may be required to generate a training dataset, run in the inner loop of an iterative algorithm, or interface directly with a deep neural network. To provide value to machine learning users, such a PDE solver must be compatible with standard automatic differentiation frameworks, scale efficiently when run on graphics processing units (GPUs), and maintain high accuracy for a large range of input parameters. We have designed the jaxhps package with these use-cases in mind by implementing a highly efficient and accurate solver for elliptic problems with native hardware acceleration and automatic differentiation support.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Measurements of ϒ states production in 𝑝 + 𝑝 collisions at $\sqrt{s}$ = 500 GeV with STAR: Cross sections, ratios, and multiplicity dependence

We report measurements of ϒ⁡(1⁢𝑆), ϒ⁡(2⁢𝑆) and ϒ⁡(3⁢𝑆) production in 𝑝 + 𝑝 collisions at $\sqrt{s}$ =500 GeV by the STAR experiment in year 2011, corresponding to an integrated luminosity ℒ int = 13 pb −1 . The results provide precise cross sections, transverse momentum (𝑝 T ) and rapidity (𝑦) spectra, as well as cross section ratios for 𝑝 T < 10 GeV/c and |𝑦| < 1. The dependence of the ϒ yield on charged particle multiplicity has also been measured, offering new insights into the mechanisms of quarkonium production. The data are compared to various theoretical models: the color evaporation model (CEM) accurately describes the ϒ⁡(1⁢𝑆) production, while the color glass condensate+nonrelativistic quantum chromodynamics (CGC+NRQCD) model overestimates the data, particularly at low 𝑝 T . Conversely, the color singlet model (CSM) underestimates the rapidity dependence. These discrepancies highlight the need for further development in understanding the production dynamics of heavy quarkonia in high-energy hadronic collisions. The trend in the multiplicity dependence is consistent with CGC/saturation and string percolation models or ϒ production happening in multiple parton interactions modeled by PYTHIA 8.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Precision Measurement of Net-Proton-Number Fluctuations in Au + Au Collisions at RHIC

We report precision measurements on cumulants (𝐶 𝑛 ) and factorial cumulants (𝜅 𝑛 ) of (net) proton number distributions up to fourth order in Au + Au collisions over center-of-mass energies $\sqrt{s_{NN}}$ = 7.7–27 GeV from phase II of the Beam Energy Scan program at RHIC. (Anti)protons are selected at midrapidity (|𝑦| < 0.5) within a transverse momentum range of 0.4 < 𝑝 𝑇 < 2.0 GeV/𝑐. Relative to various noncritical-point model calculations and peripheral collision 70%–80% data, the net proton 𝐶 4 /𝐶 2 measurement in 0%–5% collisions shows a minimum around 19.6 GeV for significance of deviation at ∼2–5⁢𝜎. A minimum in 𝐶 4 /𝐶 2 with respect to a noncritical baseline is expected to be a characteristic feature of the signature associated with a critical point in the QCD phase diagram. In addition, deviations from noncritical baselines around the same collision energy region are also seen in proton factorial cumulant ratios, especially in 𝜅 2 /𝜅 1 and 𝜅 3 /𝜅 1 . As a result, dynamical model calculations including a critical point are called for in order to understand these precision measurements.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Enhancing the solubility of SARS-CoV-2 inhibitors to increase future prospects for clinical development

SARS-CoV-2 poses an ongoing threat to human health as variants continue to emerge. Several effective vaccines are available, but a diminishing number of Americans receive the updated vaccines (only 22% received the 2023 update). Public hesitancy towards vaccines and common occurrence of “breakthrough” infections (i.e., infections of vaccinated individuals) highlight the need for alternative methods to reduce viral transmission. SARS-CoV-2 enters cells by fusing its envelope with the target cell membrane in a process mediated by the viral spike protein, S. The S protein operates via a Class I fusion mechanism in which fusion between the viral envelope and host cell membrane is mediated by structural rearrangements of the S trimer. We previously reported lipopeptides derived from the C-terminal heptad repeat (HRC) domain of SARS-CoV-2 S that potently inhibit fusion by SARS-CoV-2, both in vitro and in vivo. These lipopeptides bear an attached cholesterol unit to anchor them in the membrane. Here, to improve prospects for experimental development and future clinical utility, we employed structure-guided design to incorporate charged residues at specific sites in the peptide to enhance aqueous solubility. This effort resulted in two new, potent lipopeptide inhibitors.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Direct Air Capture Using Trapped Small Amines in Hierarchical Nanoporous Capsules on Porous Electrospun Fibers (Final Technical Report)

This report summarizes the carbon capture research and development conducted by The State University of New York at Buffalo (UB) and GTI Energy (GTI) for award “DE-FE0031969: Direct Air Capture Using Trapped Small Amines in Hierarchical Nanoporous Capsules on Porous Electrospun Fibers” sponsored by the U.S. Department of Energy (DOE). The objective of this project is to develop an innovative sorbent structure of trapped small amines in HNC embedded in PEF for DAC. This involves tailoring both sorbent and PEF materials to achieve a compact system for DAC with high capacity for CO 2 at concentrations typically available in air and at near ambient conditions. An innovative sorbent structure of trapped small amines in hierarchical nanoporous capsules (HNC) embedded in porous electrospun fibers (PEF) was developed for direct air capture (DAC). This involves tailoring both sorbent and PEF materials to achieve a compact system for DAC with high capacity for CO 2 at concentrations typically available in air and at near ambient conditions. An interfacial polymerization process was developed, which utilized loaded amines inside mesoporous silica and trimesoyl chloride (TMC) dissolved in organic solvents as the precursors, to generate a polyamide (PA) coating layer on mesoporous silica and thus trap amines. Reaction conditions, including TMC concentration, organic solvents, reaction time, etc., for interfacial polymerization were optimized to effectively trap loaded amines, and cyclic heating-cooling operation was conducted to evaluate the coating quality. Larger pore volume mesoporous silica was also synthesized to increase amine loading and thus increase CO 2 capacity. The optimized sorbent material exhibited CO 2 capacity as high as 4.88 mmol/g under humid DAC conditions and negligible loss (<1%) during 10 cyclic heating-cooling operations. The optimized PA-coated sorbent also showed fast adsorption and desorption kinetics, with <20% t1/2 increase compared to uncoated sorbent. PEF fabrication conditions, including organic solvents for dissolving core and shell polymers, voltage, distance from the nozzle to the collection panel, etc. were adjusted to better incorporate HNC. After incorporating the optimized sorbent material into PEF, the structured sorbent had a CO 2 capacity of approximately 4.0 mmol/g under humid DAC conditions, with capacity loss of 0.17% per cycle and t1/2 increase less than 10%. A techno-economic analysis (TEA) for the process design for a DAC system based on our developed sorbent structure of trapped small amines in HNC embedded in PEF was conducted. The process design included process description and major equipment sizing and energy and mass balances in addition to scale-up research results and estimated capture cost. Aspen Adsorption Simulator was used to fit the experimentally measured breakthrough curves and extract equilibrium and kinetic data of the optimized sorbent. Our results indicated that for a DAC plant with CO 2 productivity of 3,000 tonne/year, the levelized cost of CO 2 capture was $\$$612/tonne, with the largest contribution of 44.33% from the fixed operation cost. Increasing CO 2 productivity, while maintaining similar fixed operation cost, is expected to significantly reduce the CO 2 capture cost. A sensitivity study was also conducted to understand the influence of total plant cost, sorbent cost, CO 2 concentration in the feed, sorbent mat lifetime, sorbent regeneration electricity, and adsorption blower pressure drop on the levelized cost of CO 2 capture, revealing a capture cost range of $\$$520-870/tonne.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Basal Plane Doping to Activate Colloidal MoS 2 Nanosheets for Catalytic Hydrodeoxygenation of para- Cresol

The valorization of biomass into biofuels is a critical process for producing renewable fuels. Hydrodeoxygenation (HDO), particularly over doped molybdenum disulfide (MoS 2 ), a transition metal dichalcogenide (TMD) material, is a common representative catalytic reaction system for converting biomass-derived materials into useful hydrocarbons. However, the location and role of dopants, such as Co, in HDO is not fully understood. The effects of dopant location and oxidation state are often precluded by inhomogeneity in the ensemble properties of nanosheet size and dopant dispersion, as well as difficulty in observing the behavior of atomic site behavior directly. Using a colloidal approach to synthesize cobalt-doped MoS 2 nanosheets with controlled dopant concentration, combined with X-ray absorption spectroscopy (XAS) and density functional theory (DFT) calculations, we determine that basal plane doped Co (25% Co:Mo mole ratio) shows peak catalytic activity in HDO of para-cresol, a model biomass-derived compound, and that basal Co sites are demonstrably more active than edge sites. By observing these doping effects in MoS 2 catalysts for HDO, we can further optimize not only the production of carbon-neutral fuels but also direct the tailoring of doped TMD catalysts toward their intended applications.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Trees halve urban heat island effect globally but unequal benefits only modestly mitigate climate-change warming

Although tree cover reduces the urban heat island, no global estimate quantifies air temperature reductions by contemporary or future tree cover, currently and with climate change. Here, we estimate these reductions for all 8,919 large urban areas. Current urban tree cover mitigates 41–49% of the maximum potential air-temperature urban heat island that would occur in the absence of tree canopy. Tree canopy reduces summer air temperature by a population-weighted mean of 0.15 ± 0.03 °C, with wide variation (0.0–2.7 °C), benefiting 914 (805–1040, 95% CI) million people by >0.25 °C. Cooling benefits are greater in already cooler areas: high-income countries and suburbs. Current and plausible future tree cover mitigate only ~10% (6.7–18% and 6.3–17%, respectively) of the median mid-century climate-change warming under a moderate emission scenario. Our results suggest tree canopy expansion in densely settled low-income urban areas is necessary for equitable urban heat island mitigation and climate adaptation.

McDonald, Robert I. [The Nature Conservancy (TNC),↗
DOE OSTI2025

Nanofilm Composite Membranes of Bottlebrush Poly(1,3‐Dioxolane) Plasticized by Poly(Ethylene Glycol) for CO 2 /N 2 Separation

Abstract Poly(1,3‐dioxolane) has emerged as a leading membrane material for post‐combustion CO 2 capture due to its high ether oxygen content and strong affinity toward CO 2 . However, they are often cross‐linked to inhibit crystallization, which makes them impossible to fabricate into industrial thin‐film composite membranes. Herein, soluble and high molecular weight bottlebrush polymers ( b PDXLA) are synthesized using reversible addition‐fragmentation chain transfer polymerization and demonstrate the feasibility of fabricating nanofilm (≈100 nm) composite membranes (NCMs). Furthermore, b PDXLA can be plasticized using a miscible additive of poly(ethylene glycol) dimethyl ether (PEGDME) to improve CO 2 permeability while retaining good CO 2 /N 2 selectivity. For example, adding 20 mass% PEGDME improves CO 2 permeance from 930 to 1300 GPU and decreases CO 2 /N 2 selectivity from 74 to 53 at 25 °C; the membrane exhibits stable separation performance competitive with state‐of‐the‐art commercial membranes. This work unveils a practical approach to designing uncross‐linked, highly polar polymers for practical membrane gas separation and highlights a facile way to enhance performance by incorporating miscible plasticizers using industrial manufacturing processes.

Zhang, Gengyi [Department of Chemical and Biologic↗