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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 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Analysis of defects in In 2 O 3 :H synthesized in presence of water vapor and hydrogen gas mixture

Using hybrid functional-based density functional theory calculations, we analyze the structure and kinetics of defects formed in two competing synthesis routes to prepare hydrogen-doped In 2 O 3 films, using a hydrogen and oxygen gas mixture vs synthesis in the presence of water vapor. For both of these synthesis routes, we find that H + is the dominant defect species: when the Fermi level is close to the conduction band, H + has a lower formation energy than other intrinsic or extrinsic defects. Our results also suggest that water molecules spontaneously split into H + (which occupies octahedral voids) and OH – interstitials (which occupies vacant oxygen lattice sites or oxygen vacancies). From the analysis of the binding energies between these different defects, we conclude that these defects do not cluster and are most likely to stay spatially distributed throughout the films. In addition, the sum of formation energies of an oxygen (i.e., O$^{2–}_i$) and a H + interstitial is close to the formation energy of a OH – interstitial, meaning that water molecules are completely split into 2H + and O$^{2–}_i$ at the synthesis conditions. Further, in the presence of H 2 + O 2 gas mixture, oxygen interstitials occupy oxygen vacancies while hydrogen interstitials occupy vacant oxygen lattice sites and form bonds with lattice oxygens. Our analysis of the defect equilibria suggests that the hydrogen content in films synthesized in the presence of water vapor is higher than films synthesized in the presence of a hydrogen gas mixture. At high dopant concentrations, a hydrogen bond network is formed in the system and this leads to large distortions in the lattice.

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

Progress toward hydro-equivalent ignition in OMEGA direct-drive DT-layered implosions

Considerable progress has been made in deuterium-tritium-layered implosion experiments on the OMEGA Laser System, bringing the prospects for thermonuclear ignition in direct-drive configurations with megajoule-class lasers closer to reality. Doing so has required navigating the balance between improved 1D performance and multidimensional stability. Using statistical modeling based on over 350 cryogenic implosions to identify various degradation mechanisms, and combined with multidimensional simulations and experimental techniques such as target offsets to combat residual flows, core conditions have repeatably been achieved that extrapolate to the burning-plasma state when scaled to 2.15 MJ of symmetric laser illumination. Using high implosion velocities (⁠> 450 km/s) and moderately high adiabats (⁠~5⁠), these experiments produced record-high scaled Lawson parameters in direct drive equal to 89 ± 2% of that required for ignition with expected yields of up to 1.5 ± 0.2 MJ. To improve these results still further, focused physics studies are performed to improve physics understanding and identify routes to even greater performance. Recent studies include investigations into the impact of mounting features, laser imprint, reduced fuel temperatures, and greater on-target intensities through subscale experiments. This manuscript gives a summary of the cryogenic direct-drive program on the OMEGA laser, including routes taken to achieve the current best performance, the status of recent focused physics investigations, and future designs—such as target solutions to laser imprint and reducing vapor density to increase convergence—that are expected lead to the demonstration of hydro-equivalent ignition on OMEGA.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Pumping Iron: A Multi-omics Analysis of Two Extremophilic Algae Reveals Iron Economy Management

Marine algae are responsible for half of the world's primary productivity, but this critical carbonsink is often constrained by insufficient iron. One species of marine algae, Dunaliella tertiolecta, isremarkable for its ability to maintain photosynthesis and thrive in low-iron environments. A relatedspecies, Dunaliella salina Bardawil, shares this attribute but is an extremophile found in hypersaline environments. To elucidate how algae manage their iron requirements, we produced highquality genome assemblies and transcriptomes for both species to serve as a foundation for acomparative multi-omics analysis. We identified a host of iron-uptake proteins in both species,including a massive expansion of transferrins and a novel family of siderophore-iron uptakeproteins. Complementing these multiple iron-uptake routes, ferredoxin functions as a large ironreservoir that can be released by induction of flavodoxin. Proteomic analysis revealed reducedinvestment in the photosynthetic apparatus coupled with remodeling of antenna proteins bydramatic iron-deficiency induction of TIDI1, a light harvesting complex protein found also in otherchlorophytes. These combinatorial iron scavenging and sparing strategies make Dunaliellaunique among photosynthetic organisms

iron homeostasis, phytoplankton, Iron starvation i↗
DOE OSTI2024

Low-temperature gas-phase formation of cyclopentadiene and its role in the formation of aromatics in the interstellar medium

The cyclopentadiene (C 5 H 6 ) molecule has emerged as a molecular building block of nonplanar polycyclic aromatic hydrocarbons (PAHs) and carbonaceous nanostructures such as corannulene (C 20 H 10 ), nanobowls (C 40 H 10 ), and fullerenes (C 60 ) in deep space. However, the underlying elementary gas-phase processes synthesizing cyclopentadiene from acyclic hydrocarbon precursors have remained elusive. Here, by merging crossed molecular beam experiments with rate coefficient calculations and comprehensive astrochemical modeling, we afford persuasive testimony on an unconventional low-temperature cyclization pathway to cyclopentadiene from acyclic precursors through the reaction of the simplest diatomic organic radical—methylidyne (CH)—with 1,3-butadiene (C 4 H 6 ) representing main route to cyclopentadiene observed in TaurusMolecular Cloud. This facile route provides potential solution for the incorporation of the cyclopentadiene moiety in complex aromatic systems via bottom–up molecular mass growth processes and offers an entry point to the low-temperature chemistry in deep space leading eventually to nonplanar PAHs in our carbonaceous Universe.

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

Physics-tailored machine learning reveals unexpected physics in dusty plasmas

Dusty plasma is a mixture of ions, electrons, and macroscopic charged particles that is commonly found in space and planetary environments. The particles interact through Coulomb forces mediated by the surrounding plasma, and as a result, the effective forces between particles can be nonconservative and nonreciprocal. Machine learning (ML) models are a promising route to learn these complex forces, yet their structure should match the underlying physical constraints to provide useful insight. Here, we demonstrate and experimentally validate an ML approach that incorporates physical intuition to infer force laws in a laboratory dusty plasma. Trained on 3D particle trajectories, the model accounts for inherent symmetries, nonidentical particles, and learns the effective nonreciprocal forces between particles with exquisite accuracy (R 2 > 0.99). We validate the model by inferring particle masses in two independent yet consistent ways. The model’s accuracy enables precise measurements of particle charge and screening length, identifying large deviations from common theoretical assumptions. Our ability to identify unknown physics from experimental data demonstrates how ML-powered approaches can guide new routes of scientific discovery in many-body systems. Furthermore, we anticipate our ML approach to be a starting point for inferring laws from dynamics in a wide range of many-body systems, from colloids to living organisms.

Science & Technology - Other Topics↗
DOE OSTI2026

Circumventing thermodynamic limitations in converting carbon dioxide into carbon nanotubes via tandem catalysis

Carbon nanotubes (CNTs) are important materials for electronics and structural composites, but their production still relies on hydrocarbon-based chemical vapor deposition, an energy-intensive and fossil-dependent process, limited by rapid catalyst deactivation. Using CO2 as a carbon feedstock offers a sustainable route for CNT synthesis, yet direct CO2 conversion to CNTs is thermodynamically unfavorable and existing CO2-to-carbon pathways mainly yield amorphous or weakly graphitized solids. Here, we demonstrate a tandem electrochemical–thermochemical (EC-TC) strategy that overcomes these limitations. CO2 is first electrochemically reduced to a tunable mixture of C2H4 and CO, which is directly fed into a thermochemical reactor and converted into CNTs with controllable morphology and high CNT-to-metal mass ratios (~200) over NiFe catalysts at 750 °C. In situ synchrotron-based characterization and density functional theory calculations reveal that CO dissociation and C2H4 decomposition on NiFe alloys cooperatively promote CNT nucleation and sustained growth. This EC-TC strategy establishes a modular route for converting CO2 into value-added carbon nanomaterials.

03 NATURAL GAS↗
DOE OSTI2023

Automated remote sensing tools to counter illicit maritime activity: vessel detection, bathymetry and topography from WorldView imagery

Illicit maritime activity, such as piracy and smuggling, is a global issue that often occurs in areas where interdiction authorities are sparse, ground-based monitoring technologies like radar lack range and coverage, and dark vessels abound. Our objective was to assess vessel congregation patterns, identify likely beaching areas based on terrain maps, and use them to narrow the search for potential smuggling transfer and overland routes in a specific region along the Puntland coast of Somalia. To accomplish this goal, we developed automated protocols applied to WorldView satellite imagery for (1) vessel detection and size classification, (2) shallow-water bathymetric characterization, and (3) coastal topography mapping. Utilizing a single sensor for vessel detection and topographic and bathymetric extraction at high spatial resolution and at a high re-visit rate provides a simplification to near-shore characterization for monitoring purposes. The extracted topography and bathymetry are then presented as a single, comprehensive perspective of a coastal region. The vessel-detection algorithm identified all vessels larger than approximately 15 metres in length (35 of 35), but misidentified six artefacts (i.e. false positives), resulting in an overall accuracy of 85%. The combined vessel and terrain maps facilitated the identification of a potential beaching and overland transportation route location.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
DOE OSTI2021

The intrinsic electrochemical behavior of layered Cu 2 WSe 4 nanoparticles

Nanoplates of Cu 2 WSe 4 (~50 nm) were synthesized via a hot-injection method by one-pot selenation of WCl 6 and Cu(acac) 2 . This synthetic route provided another perspective towards the intrinsic electrochemical properties of Cu 2 MSe 4 (M = Mo or W), where their nanoparticles were previously synthesized via a metathesis route. In conclusion, cations-dependent cathodic events and surface activation anodic events were identified by cyclic voltammetry in acetonitrile.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2022

Tetrahedral W 4 cluster confined in graphene-like C 2 N enables electrocatalytic nitrogen reduction from theoretical perspective

Abstract Exploring the format of active site is essential to further the understanding of an electrocatalyst working under ambient conditions. Herein, we present a DFT study of electrocatalytic nitrogen reduction (eNRR) on W 4 tetrahedron embedded in graphene-like C 2 N (denoted as W 4 @C 2 N). Our results demonstrate that N-affinity of active sites on W 4 dominate over single-atom site, rendering *NH 2 + (H + + e - ) →*NH 3 invariably the potential-determining step (PDS) of eNRR via consecutive or distal route ( U L = -0.68 V) to ammonia formation. However, *NHNH 2 + (H + + e - ) →*NH 2 NH 2 has become the PDS ( U L = -0.54 V) via enzymatic route towards NH 2 NH 2 formation and thereafter desorption, making W 4 @C 2 N a potentially promising catalyst for hydrazine production from eNRR. Furthermore, eNRR is competitive with hydrogen evolution reaction ( U L = -0.78 V) on W 4 @C 2 N, which demonstrated sufficient thermal stability and electric property for electrode application.

Materials Science↗
DOE OSTI2021

Rapid Nb 3 Sn film growth by sputtering Nb on hot bronze

Nb deposited by magnetron sputtering onto hot Cu-15 wt.%Sn bronze substrates at temperatures above 700 °C achieved Nb 3 Sn film growth at a rate of 33 nm min -1 , which was an order of magnitude faster than that achieved for deposition of Nb on bronze at low temperature followed by in situ post reaction at the same high temperatures. Tin content in the Nb 3 Sn films made on hot bronze was ~26.3%, which is significantly higher than ~24.5% obtained by post-reaction as well as for typical bulk reactions between Nb and α -bronze. The Nb 3 Sn lattice parameter was consistent with measured tin content and predicted elastic strain for both routes. Critical temperatures of 14 K–16 K, instead of 18 K, were consistent with elastic strain due to coefficient of thermal expansion mismatch between the Nb 3 Sn and bronze substrate and, for the hot-bronze samples, stress related to the growth mechanism. Films were fully coalesced and had surface roughness values <20 nm over a 100 μ m 2 scan. Grain structure of the Nb 3 Sn films produced by Nb sputtering on hot bronze resembles zone 2 in the Thornton structure-zone diagram, in contrast to the equiaxed grain structure reminiscent of microstructure observed in reacted Nb 3 Sn wires exhibited by the post-reaction route.

Physics↗
DOE OSTI2024

Harmonic analysis of discrete tracers of large-scale structure

It is commonplace in cosmology to analyze fields projected onto the celestial sphere, and in particular density fields that are defined by a set of points e.g. galaxies. When performing an harmonic-space analysis of such data (e.g. an angular power spectrum) using a pixelized map one has to deal with aliasing of small-scale power and pixel window functions. We compare and contrast the approaches to this problem taken in the cosmic microwave background and large-scale structure communities, and advocate for a direct approach that avoids pixelization. We describe a method for performing a pseudo-spectrum analysis of a galaxy data set and show that it can be implemented efficiently using well-known algorithms for special functions that are suited to acceleration by graphics processing units (GPUs). The method returns the same spectra as the more traditional map-based approach if in the latter the number of pixels is taken to be sufficiently large and the mask is well sampled. The method is readily generalizable to cross-spectra and higher-order functions. It also provides a convenient route for distributing the information in a galaxy catalog directly in harmonic space, as a complement to releasing the configuration-space positions and weights, and a route to spectral apodization. Finally, we make public a code enabling the application of our method to existing and upcoming datasets.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Bilayer Ion Trap Design for 2D Arrays

Junctions are fundamental elements that support qubit locomotion in two-dimensional ion trap arrays and enhance connectivity in emerging trapped-ion quantum computers. In surface ion traps they have typically been implemented by shaping radio frequency (RF) electrodes in a single plane to minimize the disturbance to the pseudopotential. However, this method introduces issues related to RF lead routing that can increase power dissipation and the likelihood of voltage breakdown. Here, we propose and simulate a novel two-layer junction design incorporating two perpendicularly rotoreflected (rotated, then reflected) linear ion traps. The traps are vertically separated, and create a trapping potential between their respective planes. The orthogonal orientation of the RF electrodes of each trap relative to the other provides perpendicular axes of confinement that can be used to realize transport in two dimensions. While this design introduces manufacturing and operating challenges, as now two separate structures have to be precisely positioned relative to each other in the vertical direction and optical access from the top is obscured, it obviates the need to route RF leads below the top surface of the trap and eliminates the pseudopotential bumps that occur in typical junctions. Here in this paper the stability of idealized ion transfer in the new configuration is demonstrated, both by solving the Mathieu equation analytically to identify the stable regions and by numerically modeling ion dynamics. Our novel junction layout has the potential to enhance the flexibility of microfabricated ion trap control to enable large-scale trapped-ion quantum computing.

42 ENGINEERING↗
DOE OSTI2022

Investigating the limits of superconductivity in UTe 2

Abstract Spin-triplet bulk superconductors are a promising route to topological superconductivity, and UTe 2 is a recently discovered contender. The superconducting properties of UTe 2 , however, vary substantially as a function of the synthetic route, and even nonsuperconducting single crystals have been reported. To understand the driving mechanism suppressing superconductivity, we investigate UTe 2 single crystals grown close to the nonsuperconducting boundary (growth temperature ∼710 ∘ C) through a combination of thermodynamic and x-ray diffraction measurements. Specific heat measurements reveal a sharp decrease in the superconducting volume and a concomitant increase in the residual specific heat coefficient close to the nonsuperconducting boundary. Notably, these crystals are inhomogeneous and show an apparent double transition in specific heat measurements, similar to samples grown at much higher temperatures (∼1000 ∘ C). Our single crystal x-ray diffraction measurements reveal that there are two important tuning parameters: uranium vacancies and the atomic displacement along the c axis, which shows a twofold increase in samples with a reduced superconducting volume. Our results highlight the key role of local disorder along the uranium-uranium dimers and suggest that the apparent double superconducting transition is more likely to emerge close to the superconducting limits of UTe 2 .

Weiland, A. (ORCID:0000000171983559)↗
DOE OSTI2023

Gene-by-environment interactions influence the fitness cost of gene copy-number variation in yeast

Abstract Variation in gene copy number can alter gene expression and influence downstream phenotypes; thus copy-number variation provides a route for rapid evolution if the benefits outweigh the cost. We recently showed that genetic background significantly influences how yeast cells respond to gene overexpression, revealing that the fitness costs of copy-number variation can vary substantially with genetic background in a common-garden environment. But the interplay between copy-number variation tolerance and environment remains unexplored on a genomic scale. Here, we measured the tolerance to gene overexpression in four genetically distinct Saccharomyces cerevisiae strains grown under sodium chloride stress. Overexpressed genes that are commonly deleterious during sodium chloride stress recapitulated those commonly deleterious under standard conditions. However, sodium chloride stress uncovered novel differences in strain responses to gene overexpression. West African strain NCYC3290 and North American oak isolate YPS128 are more sensitive to sodium chloride stress than vineyard BC187 and laboratory strain BY4743. Consistently, NCYC3290 and YPS128 showed the greatest sensitivities to overexpression of specific genes. Although most genes were deleterious, hundreds were beneficial when overexpressed—remarkably, most of these effects were strain specific. Few beneficial genes were shared between the sodium chloride-sensitive isolates, implicating mechanistic differences behind their sodium chloride sensitivity. Transcriptomic analysis suggested underlying vulnerabilities and tolerances across strains, and pointed to natural copy-number variation of a sodium export pump that likely contributes to strain-specific responses to overexpression of other genes. Our results reveal extensive strain-by-environment interactions in the response to gene copy-number variation, raising important implications for the accessibility of copy-number variation-dependent evolutionary routes under times of stress.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Atom Probe Tomography Investigation of Clustering in Model P 2 O 5 -Doped Borosilicate Glasses for Nuclear Waste Vitrification

Atom probe tomography (APT) has been utilized to investigate the microstructure of two model borosilicate glasses designed to understand the solubility limits of phosphorous pentoxide (P 2 O 5 ). This component is found in certain high-level radioactive defence wastes destined for vitrification, where phase separation can potentially lead to a number of issues relating to the processing of the glass and its long-term chemical and structural stability. The development of suitable focused ion beam (FIB)-preparation routes and APT analysis conditions were initially determined for the model glasses, before examining their detailed microstructures. In a 3.0 mol% P 2 O 5 -doped glass, both visual inspection and sensitive statistical analysis of the APT data show homogeneous microstructures, while raising the content to 4.0 mol% initiates the formation of phosphorus-enriched nanoscale precipitates. This study confirms the expected inhomogeneities and phase separation of these glasses and offers routes to characterizing these at near-atomic scale resolution using APT.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2022

Transcription Factors Controlling the Rhizobium–Legume Symbiosis: Integrating Infection, Organogenesis and the Abiotic Environment

Abstract Legume roots engage in a symbiotic relationship with rhizobia, leading to the development of nitrogen-fixing nodules. Nodule development is a sophisticated process and is under the tight regulation of the plant. The symbiosis initiates with a signal exchange between the two partners, followed by the development of a new organ colonized by rhizobia. Over two decades of study have shed light on the transcriptional regulation of rhizobium–legume symbiosis. A large number of transcription factors (TFs) have been implicated in one or more stages of this symbiosis. Legumes must monitor nodule development amidst a dynamic physical environment. Some environmental factors are conducive to nodulation, whereas others are stressful. The modulation of rhizobium–legume symbiosis by the abiotic environment adds another layer of complexity and is also transcriptionally regulated. Several symbiotic TFs act as integrators between symbiosis and the response to the abiotic environment. In this review, we trace the role of various TFs involved in rhizobium–legume symbiosis along its developmental route and highlight the ones that also act as communicators between this symbiosis and the response to the abiotic environment. Finally, we discuss contemporary approaches to study TF-target interactions in plants and probe their potential utility in the field of rhizobium–legume symbiosis.

Cell Biology↗
DOE OSTI2026

Smart Planning for Radioactive Source Transport Advanced Tools for Increased Safety and Efficiency

End-of-life (EOL) management of high-activity radioactive sources is made uniquely challenging by the inherent risks associated with storage and transportation of these sources, the complex logistics involved, and the strict requirements for regulatory compliance. Traditional methods lack comprehensive tools for accurate site assessments and precision planning for the transportation of radioactive sources. They also frequently fail to provide the adaptability required to consider diverse operational environments, resulting in inefficiencies and potential safety concerns. This paper introduces a novel software solution developed to address these issues by integrating advanced technologies such as light detection and ranging (LiDAR)-based 3D environment modeling, smart dynamic route planning, and customizable measurement functionalities. This software enables detailed terrain visualizations, facilitating thorough environmental assessments and enabling users to virtually navigate, analyze, and plan site-specific operations. Among the key features are a user-centric interface for virtual navigation, precise site measurement tools for site evaluations, interactive visualizations that highlight potential operational hazards, dynamic route planning capabilities, and real-time collision detection to promote safe workflows. By demonstrating the effectiveness of this tool through real-world application, the present work underscores the tool’s potential to revolutionize radioactive source EOL management by improving operational efficiencies, minimizing risk, and advancing the state of practice to achieve suitable and secure radioactive material handling.

99 - GENERAL AND MISCELLANEOUS↗
DOE OSTI2024

Quantifying the basic reproduction number and underestimated fraction of Mpox cases worldwide at the onset of the outbreak

In 2022, there was a global resurgence of mpox, with different clinical-epidemiological features compared with previous outbreaks. Sexual contact was hypothesized as the primary transmission route, and the community of men having sex with men (MSM) was disproportionately affected. Because of the stigma associated with sexually transmitted infections, the real burden of mpox could be masked. We quantified the basic reproduction number (R 0 ) and the underestimated fraction of mpox cases in 16 countries, from the onset of the outbreak until early September 2022, using Bayesian inference and a compartmentalized, risk-structured (high-/low-risk populations) and two-route (sexual/non-sexual transmission) mathematical model. Machine learning (ML) was harnessed to identify underestimation determinants. Estimated R 0 ranged between 1.37 (Canada) and 3.68 (Germany). The underestimation rates for the high- and low-risk populations varied between 25–93% and 65–85%, respectively. The estimated total number of mpox cases, relative to the reported cases, is highest in Colombia (3.60) and lowest in Canada (1.08). In the ML analysis, two clusters of countries could be identified, differing in terms of attitudes towards the 2SLGBTQIAP+ community and the importance of religion. Given the substantial mpox underestimation, surveillance should be enhanced, and country-specific campaigns against the stigmatization of MSM should be organized, leveraging community-based interventions.

60 APPLIED LIFE SCIENCES↗