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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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Nearby Sites Show Similar Upwind Sources and Differing Semivolatile Concentrations in Coastal Aerosol Particles

The Eastern Pacific Cloud Aerosol Precipitation Experiment (EPCAPE) characterized aerosol composition using measurements at two sites within 3 km (Scripps Pier and Mt. Soledad) from 15 February 2023 to 14 February 2024. Comparing the two sites shows the strong influence of upwind sources that results in similar monthly compositions at both sites. The seasonal changes in chemical mass concentrations were largely driven by the upwind source regions, with coastal northwesterly back-trajectories occurring 63−65% of the year and bringing submicrometer mass concentrations that were lower than the EPCAPE average for all trajectories at each site. In contrast, refractory black carbon (rBC) and nonrefractory (NR)-organics and nitrate mass concentrations exceeded EPCAPE average concentrations for back-trajectories from urban areas such as Los Angeles-Long Beach. For hourly measurements, NR-organics and non-sea-salt (NSS)-sulfate mass concentrations at Mt. Soledad were correlated strongly (r = 0.73−0.82) to those measured at Scripps Pier, but NR-nitrate was correlated only moderately (r = 0.63). The explanation for the lower correlation of NR-nitrate is both emissions between the sites and semivolatility, with semivolatility accounting for site-to-site changes in daily averages of +0.01 μg m −3 per percentage site-to-site difference in relative humidity and −0.07 μg m −3 per degree Celsius site-to-site difference in temperature. On average, comparing Scripps Pier to Mt. Soledad, NR-nitrate was higher by 29% because of relative humidity and lower by −26% because of temperature. NR-nitrate and rBC mass concentrations at Scripps Pier for nighttime were 13−15% higher than those for daytime because land breezes brought higher inland concentrations. Concentrations of rBC were 52% higher at Mt. Soledad than those measured at Scripps Pier, accompanied by increases in tracers for brake wear because of traffic on the steep roads within 10 m of that site. The implications are that these nearby sites had comparable monthly concentrations of measured components due to their similar backtrajectories, but hourly and daily concentration differences supported quantification of the meteorological effects from relative humidity and temperature on semivolatile NR-nitrate as well as minor differences from land−sea breezes and local emissions.

Aerosols↗
DOE OSTI2026

Electronic Band Structures of a Germanium Halide Perovskite Semiconductor

CsGeX 3 , a class of halide perovskites, is an emergent semiconductor with ferroelectricity and potential optoelectronic properties that can be harnessed for device applications. However, measurements of the electronic structure for this class of material are still lacking. Here, in this work, we report, for the first time, the experimental band structures of CsGeI 3 , a ferroelectric halide perovskite semiconductor, through angle-resolved photoemission spectroscopy (ARPES). The crystals were cleaved along both the (110) and (111) surfaces, facilitating the observation of clear valence band dispersions in several high-symmetry momentum directions. The observed valence band is characterized by a small hole effective mass of ∼0.1m 0 at the valence band maximum, without notable spectral signatures associated with the Rashba effect. Our experimental measurements are supported by electronic structure calculations in the DFT + G0W0 framework, enabling assessment of the band orbital characteristics, dispersion, and spin-splitting. This work unveils the intrinsic electronic and transport properties of CsGeX 3 , thereby advancing the optimization of the optoelectronic properties of this class of materials.

angle-resolved photoemission spectroscopy↗
DOE OSTI2024

Catalytic Deconstruction of Ethylene Vinyl Acetate Copolymer and Polyethylene Mixtures via Hydroconversion: Challenges and Solutions

We explore hydrogenolysis over ruthenium supported on zirconia (Ru/ZrO 2 ) and hydrocracking over platinum (Pt) supported on zeolites as an effective end-of-life strategy for ethylene vinyl acetate (EVA)–a widely used performance heat sealant in hard-to-recycle multilayer packaging. For Ru/ZrO 2 hydrogenolysis, EVA reacts slower than low-density polyethylene (LDPE) and the catalyst deactivates due to carbonaceous deposits originating from polyenes generated in situ during EVA thermal degradation. High H 2 pressures and temperatures can overcome catalyst deactivation; however, CH 4 yields are excessive due to cascade hydrogenolysis stemming from strong C=C/metal interactions. Polyene hydrogenation allows chains anchored by C=C to desorb from Ru, shifting product selectivity from CH 4 to higher-value liquids. Hydrogenolysis of mixed EVA and linear low-density polyethylene (LLDPE), mirroring typical frozen food packaging formulations, results in comparable catalyst activity and CH 4 yield as the pure EVA resin. For Pt/zeolite hydrocracking, pure EVA and EVA:LLDPE mixtures are deconstructed to propane or light naphtha with minimal CH 4 production. Among catalysts tested, Pt/HY gives the highest liquid productivity (g C5+products /g cat ·h). Furthermore, these findings showcase the recalcitrant nature of EVA and its associated mixtures for Ru/ZrO 2 hydrogenolysis, highlighting that hydrocracking catalysts may be superior for complex packaging waste.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Nature of Reactive Hydrogen for Ammonia Synthesis over a Ru/C12A7 Electride Catalyst

Recently, there have been renewed interests in exploring new catalysts for ammonia synthesis under mild conditions. Electride-based catalysts are among the emerging ones. Ruthenium particles supported on an electride composed of a mixture of calcium and aluminum oxides (C12A7) have attracted great attention for ammonia synthesis due to their facile ability in activating N2 under ambient pressure. However, the exact nature of the reactive hydrogen species and the role of electride support still remain elusive for this catalytic system. Here, we report for the first time that the surface-adsorbed hydrogen, rather than the hydride encaged in the C12A7 electride, plays a major role in ammonia synthesis over the Ru/C12A7 electride catalyst with the aid of in situ neutron scattering techniques. Combining in situ neutron diffraction, inelastic neutron spectroscopy, density functional theory (DFT) calculation, and temperature-programmed reactions, the results provide direct evidence for not only the presence of encaged hydrides during ammonia synthesis but also the strong thermal and chemical stability of the hydride species in the Ru/C12A7 electride. Steady state isotopic transient kinetic analysis (SSITKA) of ammonia synthesis showed that the coverage of reactive intermediates increased significantly when the Ru particles were promoted by the electride form (coverage up to 84%) of the C12A7 support rather than the oxide form (coverage up to 15%). Such a drastic change in the intermediate coverage on the Ru surface is attributed to the positive role of electride support where the H2 poisoning effect is absent during ammonia synthesis over Ru. The finding of this work has significant implications for understanding catalysis by electride-based materials for ammonia synthesis and hydrogenation reactions in general.

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

Identification and Catalysis of the Potential-Limiting Step in Lithium-Sulfur Batteries

The Li-S chemistry is thermodynamically promising for high-density energy storage but kinetically challenging. Over the past few years, many catalyst materials have been developed to improve the performance of Li-S batteries and their catalytic role has been increasingly accepted. However, the classic catalytic behavior, i.e., reduction of reaction barrier, has not been clearly observed. Crucial mechanistic questions, including what specific step is limiting the reaction rate, whether/how it can be catalyzed, and how the catalysis is sustained after the catalyst surface is covered by solid products, remain unanswered. Herein, we report the first identification of the potential-limiting step of Li-S batteries operating under lean electrolyte conditions and its catalysis that conforms to classic catalysis principles, where the catalyst lowers the kinetic barrier of the potential-limiting step and accelerates the reaction without affecting the product composition. After carefully examining the electrochemistry under lean electrolyte conditions, we update the pathway of the Li-S battery reaction: S 8 solid is first reduced to Li 2 S 8 and Li 2 S 4 molecular species sequentially; the following reduction of Li 2 S 4 to a Li 2 S 2 -Li 2 S solid with an almost constant ratio of 1:4 is the potential-limiting step; the previously believed Li 2 S 2 -to-Li 2 S solid-solid conversion does not occur; the recharging reaction is relatively fast. We further demonstrate that supported cobalt phthalocyanine molecules can effectively catalyze the potential-limiting step. After Li 2 S 2 /Li 2 S buries the active sites, it can self-catalyze the reaction and continue driving the discharging process.

25 ENERGY STORAGE↗
DOE OSTI2024

Metal-Tuned Ligand Reactivity Enables CX 2 (X = O, S) Homocoupling with Spectator Cu Centers

Ligand non-innocence is ubiquitous in catalysis with ligands in synthetic complexes contributing as electron reservoirs or co-sites for substrate activation. The latter chemical non-innocence is manifested in H + storage or relay at sites beyond the metal primary coordination sphere. Reaction of a competent CO 2 -to-oxalate reduction catalyst, namely, [K(THF) 3 ](Cu 3 SL), where L 3– is a tris(β-diketiminate) cyclophane, with CS 2 affords tetrathiooxalate at long reaction times or at high CS 2 concentrations, where otherwise an equilibrium is established between the starting species and a complex–CS 2 adduct in which the CS 2 is bound to the C atom on the ligand backbone. X-ray diffraction analysis of this adduct reveals no apparent metal participation, suggesting an entirely ligand-based reaction controlled by the charge state of the cluster. Here, thermodynamic parameters for the formation of the aforementioned Cligand–CS 2 bond were experimentally determined, and trends with cation Lewis acidity were studied, where more acidic cations shift the equilibrium toward the adduct. Relevance of such an adduct in the reduction of CO 2 to oxalate by this complex is supported by DFT studies, similar effects of countercation Lewis acidity on product formation, and the homocoupled heterocumulene product speciation as determined by isotopic labeling studies. Taken together, this system extends chemical non-innocence beyond H + to effect catalytic transformations involving C–C bond formation and represents the rarest example of metal–ligand cooperativity, that is, spectator metal ion(s) and the ligand as the reaction center.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Advancing Protein Display on Bacterial Spores through an Extensive Survey of Coat Components

The profound stability of bacterial spores makes them a promising platform for biotechnological applications like biocatalysis, bioremediation, drug delivery, etc. However, though the Bacillus subtilis spore is composed of >40 types of proteins, only ∼12 have been explored as fusion carriers for protein display. Here, we assessed the suitability of 33 spore proteins (SPs) as enzyme display carriers by direct allele tagging at native genomic loci. Of the 33 SPs investigated, 26 formed functional fusions with β-glucuronidase (GUS)─a ∼272 kDa homotetramer. This almost triples the number of SPs assessed for enzyme display and doubles the number of functional fusions documented in the literature. We quantitatively assessed 1) SP promoter activation dynamics, 2) GUS activity on spores, 3) surface availability, and 4) protection from thermal and proteolytic degradation. Multicopy expression and pairwise coexpression of the most promising SP-GUS fusions highlighted the complexity of spore structure/assembly and the difficulty in predicting compatibility between different SP fusions. We also assessed the suitability of engineered spores to degrade PET (polyethylene terephthalate) films and found that surface-exposed SPs were most effective. Beyond the broad survey, a key outcome of our work was the identification of SscA (small spore coat assembly protein A) as an effective spore display carrier. SscA supported enzyme activity at least 4-fold higher than any other SP, including the well-established anchor, CotY. We attribute this to its promoter, which demonstrated early and sustained activation relative to other SPs and its small size (∼3 kDa), which likely minimally interferes with enzyme folding, oligomerization, and activity. Labeling and genetic studies, its hydrophobic nature, and low surface availability suggest that SscA assembles within the inner spore coat, which makes it stabilizing and suitable for many biocatalytic applications. Overall, this work serves as a knowledge base to advance the biotechnological utility of B. subtilis spores.

Bacillus subtilis↗
DOE OSTI2020

Characterizing Mars's Magnetotail Topology With Respect to the Upstream Interplanetary Magnetic Fields

The canonical picture of the magnetotail of unmagnetized planets consists of draped interplanetary magnetic fields (IMFs) forming opposite-directed lobes, separated by the current sheet. DiBraccio et al. (2018, https://doi.org/10.1029/2018GL077251) showed that Mars's magnetotail has a twist departing from this picture. Magnetohydrodynamic (MHD) results suggest that the asymmetry in how open field lines connected to the planet populate the tail causes the apparent twist. To validate this interpretation, we compare the tail topology determined from MHD simulations to that inferred from data collected by the Mars Atmosphere and Volatile EvolutioN (MAVEN) spacecraft, in particular, how each topology responds to the upstream IMF orientation. The occurrence rates for open topology from both data and MHD vary with IMF polarities in a similar fashion as the tail twisting. This suggests that Mars's crustal fields have a global effect on the magnetosphere configuration, supporting the picture of a “hybrid” magnetotail that is partly induced/draped and partly intrinsic/planetary in origin.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Metal–organic framework (MOF) materials as polymerization catalysts: a review and recent advances

Synthetic polymers are ubiquitous across both the industrial and consumer segments of the world economy. Catalysts enable rapid, efficient, selective, and even stereoselective, formation of desired polymers from any of a host of candidate monomers. While numerous molecular catalysts have been shown to be effective for these reactions, separation of the catalysts from reaction products is typically difficult – a potentially problematic complication that suggests instead the use of heterogeneous catalysts. Many of the most effective heterogeneous catalysts, however, comprise supported collections of reaction centres that are decidedly nonuniform in their composition, siting, and activity. Nonuniformity complicates atomic-scale evaluation of the basis for catalytic activity and thus impedes scientific hypothesis-driven understanding and development of superior catalysts. In view of the fundamental desirability of structural and chemical uniformity at the meso, nano, and even atomic scale, crystallographically well-defined, high-porosity metal–organic frameworks (MOFs) have attracted attention as model catalysts and/or catalyst-supports for a wide variety of chemical transformations. In the realm of synthetic polymers, catalyst-functionalized MOFs have been studied for reactions ranging from coordination-mediated polymerization of ethylene to visible-light initiated radical polymerizations. Nevertheless, many polymerization reactions remain to be explored – and, no doubt, will be explored, given the remarkable structural and compositional diversity of attainable MOFs. Noteworthy emerging studies include work directed toward more sophisticated catalytic schemes such as polymer templating using MOF pore architectures and tandem copolymerizations using MOF-supported reaction centres. Finally, it is appropriate to recognize that MOFs themselves are synthetic polymers – albeit, uncoventional ones.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

A combined MeV-neutron and x-ray source for the National Ignition Facility

We report that in support of future radiation-effects testing, a combined environment source has been developed for the National Ignition Facility (NIF), utilizing both NIF’s long-pulse beams, and the Advanced Radiographic Capability (ARC) short pulse lasers. First, ARC was used to illuminate a gold foil at high-intensity, generating a significant x-ray signal > 1 MeV. This was followed by NIF 10 ns later to implode an exploding pusher target filled with fusionable gas for neutron generation. The neutron and x-ray bursts were incident onto a retrievable, close-standoff diagnostic snout. With separate control over both neutron and x-ray emission, the platform allows for tailored photon and neutron fluences and timing on a recoverable test sample. The platform exceeded its initial fluence goals, demonstrating a neutron fluence of 2.3 ×10 13 n/cm 2 and an x-ray dose of 7 krad.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Evidence for ionization damage in mid-wave infrared nBn detectors

The effects of 63 MeV proton and 60Co gamma irradiation on the operation of 4.3 μm cutoff nBn photodetectors are demonstrated separately, and both are shown to yield a total ionizing dose (TID) effect. The effect is shown here in an InAsSbBi nBn detector and has been observed in other bulk alloy nBn detectors, and is unusual as it is notably absent in superlattice nBn detectors. The non-antireflection coated detectors exhibit a pre-radiation quantum efficiency of 17% at 3.3 μm wavelength and a dark current density of 50 μA/cm2, or roughly 300× the Rule 07 expectation, at their ideal operating voltage of −0.4 V bias at 150 K. Step-wise proton irradiation and in situ measurement indicate that the dark current increases to about 400× Rule 07 at the highest proton dose level of 150 krad(Si) (9.10 × 1011 p+/cm2), while the quantum efficiency is degraded at a relatively faster rate than the majority of analogous detectors characterized by our lab. Both the photocurrent and dark current are also shown to exhibit a turn-on voltage magnitude reduction of 100 mV following either gamma or proton irradiation, a trend which is attributable to negative trapped charge at the barrier interface (TID effect). This theory is further supported by an observed capacitance density magnitude reduction with dose and affirmed with Silvaco TCAD simulations. Following both proton exposure and subsequent anneal and gamma exposure and subsequent anneal; dark current, photocurrent, and CV all approach their pre-radiation baseline values.

Physics↗
DOE OSTI2025

Stability Analysis of Parallel Connected Bidirectional WPT System

This paper presents a stability analysis of parallel-connected bi-directional series-series resonant network wireless power transfer (WPT), optimized for Electric Vehicle (EV) charging and vehicle-to-grid (V2G) applications. The study addresses critical stability challenges in systems integrated with diverse distributed energy resources (DERs), including photovoltaics, fuel cells, wind turbines, energy storage systems, and the AC grid. The stability of such integrated DC grid systems is paramount for ensuring reliable operation, particularly under varying power flow conditions and dynamic interactions between parallel WPT systems. The analysis included system impedance characterization, state-space modeling, and open and closed-loop stability evaluations. The results demonstrated that the integration of a robust control architecture effectively mitigates instability risks and supports scalable, efficient operation. This work underscores the converter's adaptability and its potential for large-scale deployment in wireless EV charging infrastructures and integrated DC grid systems.

Asa, Erdem [ORNL] (ORCID:0000000190884812)↗
DOE OSTI2024

Towards the Flexibility of HVDC-Interconnected Systems: A Novel Emergency Freqeuncy Response Model

In this paper, we propose a novel multi-time scale emergency frequency response model by unlocking the flexibility of High Voltage Direct Current (HVDC) systems. Unlike assigning power ramping rates for FACTS to regulate frequency in traditional methods, this paper designs a step-change electromagnetic power frequency response (EPFR) scheme, by leveraging the temporal over/under DC voltage capability of HVDC. Wherein the Kullback-Leibler Divergence is adopted to convexify the modified swing equation after integrating the step-change power. Further, to avoid the complicated differential equations, we equivalently reformulate the duration limits of DC voltage deviation into the HVDC decreasing power ramping rates, which participate in the system primary frequency response. Finally, the new steady-state operation level of HVDC is involved with the secondary frequency response. As a result, an improved three-level algorithm is developed to solve the model, wherein the instant step-change, primary, and secondary frequency response are coordinated together. After applying the proposed frequency response scheme on the test system, the EPFR is validated to effectively provide the most instantaneous supports when faced with bulk power loss due to extreme contingencies, and the resilience is ensured within acceptable expenditures.

Jiang, Sufan↗
DOE OSTI2024

Navigating Exascale Operational Data Analytics: From Inundation to Insight

In this paper, we address the challenges in achieving sustainable data-driven efficiency by providing a detailed exploration of the end-to-end operational data analytics (ODA) framework that evolved through two generations of supercomputer systems at the Oak Ridge Leadership Computing Facility (OLCF). This framework addresses large data streams ingested from heavily instrumented HPC environment that accumulates multi-terabytes per day. We outline the multifaceted data life cycle across HPC procurement, operations, and research & development, identifying key obstacles and design decisions that shape effective strategies in building and supporting data pipelines end-to-end. By sharing key insights and lessons learned from our experience, we offer recommendations for the HPC community on enabling sustainable operational data analytics and beyond. Our contributions aim to bridge the gap between potential and real benefits of operational data, guiding future efforts towards integrated and sustainable operational intelligence in high-performance computing environments.

Shin, Woong↗
DOE OSTI2023

Challenges and Opportunities in Deep Reinforcement Learning With Graph Neural Networks: A Comprehensive Review of Algorithms and Applications

Deep reinforcement learning (DRL) has empowered a variety of artificial intelligence fields, including pattern recognition, robotics, recommendation-systems, and gaming. Similarly, graph neural networks (GNN) have also demonstrated their superior performance in supervised learning for graph-structured data. In recent times, the fusion of GNN with DRL for graph-structured environments has attracted a lot of attention. Here, this paper provides a comprehensive review of these hybrid works. These works can be classified into two categories: (1) algorithmic enhancement, where DRL and GNN complement each other for better utility; (2) application-specific enhancement, where DRL and GNN support each other. This fusion effectively addresses various complex problems in engineering and life sciences. Based on the review, we further analyze the applicability and benefits of fusing these two domains, especially in terms of increasing generalizability and reducing computational complexity. Finally, the key challenges in integrating DRL and GNN, and potential future research directions are highlighted, which will be of interest to the broader machine learning community.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

A Network-Aware Distributed Energy Resource Aggregation Framework for Flexible, Cost-Optimal, and Resilient Operation

To efficiently use the ubiquitous behind-the-meter distributed energy resources (DERs) in distribution systems for providing grid services, this paper presents a hierarchical control framework for DER optimal aggregation and control. We first develop a convex optimization model to evaluate the DER flexibility, and then use a convex model-predictive-control based approach to dispatch those DERs. The hierarchical control framework consists of a utility controller, community aggregators and multiple home energy management systems. The flexibility of the DERs is evaluated by each controller in the hierarchy such that the resultant flexibility is feasible given its operational domain. Based on the determined flexibility, the hierarchical controllers then compute optimal setpoints for the DERs to help the distribution system regulate node voltages and provide other distribution grid services. Numerical simulations performed on a model of a real distribution feeder in Colorado, using actual DER data in a residential community demonstrate that the proposed approach can effectively alleviate voltage issues and support resilient operation.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2026

YOLO11 to SAM2 pipeline for feature extraction from nuclear test films

The response to the effects of nuclear detonations is supported by models that describe the evolution of the nuclear fireball and cloud and the associated transport of active debris. Validation of those descriptions relies on data from the nuclear test operations. Video records of those events offer a rich source of information that was exploited to a limited extent in historic analyses. Computer vision and machine learning techniques are powerful tools that can be used to increase the number of measurements that can be obtained from those films. In this work, we apply computer vision techniques to automatically track the temporal evolution of the nuclear fireball. In particular, we apply You Only Look Once 11 (YOLO11) and Segment Anything Model 2 (SAM2) in combination with minimal human intervention to digitized versions of the original nuclear test films. As part of the proposed workflow, the YOLO11 model is applied to films to determine bounding boxes for the fireball within each frame. These are then used as inputs to SAM2, which uses image segmentation to determine the fireball boundaries and their temporal evolution. We assess the accuracy of our approach by using it to determine the energy released during the Trinity nuclear test and comparing the results with previous analyses based on manual measurements.

Van Exel, Kimberly [ORNL] (ORCID:0009000877463894)↗
DOE OSTI2023

Sensitivity of the Southern Hemisphere Wintertime Teleconnection to the Location of ENSO Heating

The Southern Hemisphere extratropical atmospheric circulation response to anomalous convection in the tropical western and eastern Pacific Ocean is distinctly different. The response to westward-located heating has a meridional dipole in the South Pacific with large zonal scale and appears unable to be interpreted simply as a stationary Rossby wave train that disperses poleward and eastward from a tropical source like the meridionally arched response to eastward-located heating. Here, this study investigates the cause of this asymmetry by examining the daily evolution of the response to suddenly switching on steady diabatic heating over a western and central/eastern equatorial Pacific location using large-ensemble integrations from the Community Atmosphere Model version 5. We focus on the austral winter months when the subtropical jet supports the development of an effective Rossby wave source in the subtropical westerlies and acts as a waveguide. We show that the subtropical jet strongly influences the height response to the western tropical Pacific heating, promoting prominent zonal circumglobal propagation. Development of a transient eddy feedback in the extratropical storm track after approximately 10 days appears to play a primary role in establishing the time-mean response, which we test through comparison with similar experiments conducted using a simplified linear model. Conversely, the height anomalies for eastern tropical Pacific heating, farther away from the subtropical jet core, have larger meridional propagation, dispersing in a typical Hoskins–Karoly manner into the Southern Hemisphere extratropics, while the transient eddy feedback plays a secondary role for the establishment of the steady response.

54 ENVIRONMENTAL SCIENCES↗