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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Toward equitable environmental exposure modeling through convergence of data, open, and citizen sciences: an example of air pollution exposure modeling amidst increasing wildfire smoke

Exposure modeling is critical in environmental epidemiology and human health but may face challenges (e.g., skewed data, unequal error, context-insensitive validation, and computational demands). Modeling decisions reflect the intended use of the models and the values that modelers prioritize. We aimed to provide a conceptual framework and machine learning (ML) modeling protocols that address these issues. With 500m-gridded hourly PM 2.5 and O 3 levels in Illinois before, during, and after the 2023 Canadian wildfire season as a motivating example, we conducted modeling experiments to evaluate modeling methods, guided by three domains we propose based on theories of science: 1) Data Diversity, leveraging open and citizen science data to enhance inclusivity, parsimony, and representativeness; 2) Equitable Accuracy, ensuring fairly distributed uncertainties across subpopulations; and 3) Sustainable Modeling, balancing accuracy with reducing computational demands to promote accessibility for under-resourced researchers. Here, we found that ML with publicly available data can achieve high accuracy. Depending on methods, performance may vary substantially, even with identical input data. Large but skewed data may reduce performance. Misuse of cross-validation protocols can underestimate prediction error; although we observed R 2 s of ∼98 %, the modeled estimates varied significantly, indicating the need for careful model validation. By using new modeling protocols including representativeness-considered training and validation data and a new loss function, we achieved high agreement between estimates and ground-based measurements (e.g., R 2 = ∼90 % for PM 2.5 ; ∼80 % for O 3 ), equally distributed errors across sociodemographic strata and urban–rural divides, and reduction in computation time—from several weeks or months to a few days.

Exposure assessment↗
DOE OSTI2024

Enhancing Regional Seismic Velocity Models With Higher‐Resolution Local Results Using Sparse Dictionary Learning

Abstract We use sparse dictionary learning to develop transformations between seismic velocity models of different resolution and spatial extent. Starting with data in the common region of both models, the method can enhance a regional lower‐resolution model to match the style and resolution of local higher‐resolution results while preserving its regional coverage. The method is demonstrated by applying it to two‐dimensional V S and three‐dimensional V P and V S regional and local velocity models in southern California. The enhanced reconstructed regional results exhibit clear visual improvements, especially in the reconstructed V P / V S ratios, and better correlations with geological features. Moreover, the reconstructed regional V P , V S models outperform the original ones in comparison of simulated earthquake waveforms to observations. The improved fitting to observed waveforms extends beyond the domain of the overlapping region. The developed dictionary learning approach provides physically interpretable results and offers a powerful tool for additional applications of data enhancement in earth sciences.

Geochemistry & Geophysics↗
DOE OSTI2021

Thermal effects in molecular gas-filled hollow-core fibers

Few-cycle sources with high average powers are required for applications to attosecond science. Raman-enhanced spectral broadening of Yb-doped laser amplifiers in molecular gases can yield few-cycle pulses, but thermal excitation of vibrational and rotational degrees of freedom may preclude high-power operation. Here we investigate changes in the spectral broadening associated with repetitive laser interactions in an N 2 O -filled hollow-core fiber. By comparing experimental measurements of the spectrum associated with each laser pulse to simulations based on a density matrix model, we find that losses in a spectral bandwidth and transmission are largely dominated by thermal excitation of the gas.

Beetar, John E. (ORCID:000000032885852X)↗
DOE OSTI2022

Energy Equity and Environmental Justice Summit Report 2022

Pacific Northwest National Laboratory (PNNL) hosted a limited-engagement Energy Equity and Environmental Justice (EEEJ) Summit on September 28, 2022, with the Department of Energy (DOE) Office of Economic Impact and Diversity (DOE-ED) and DOE national laboratories: Argonne National Laboratory, Idaho National Laboratory, Lawrence Livermore National Laboratory, National Renewable Energy Laboratory, Oak Ridge National Laboratory, Sandia National Laboratories, and Savannah River National Laboratory. The goal of the Summit was for labs to highlight their capabilities in the EEEJ space and connect them to DOE-ED’s mission and goals as well as share lessons learned and best practices in our various programmatic spaces. The event commenced with an opening address from Director Shalanda Baker (DOE-ED), which included a call to action for the national labs. Three presentation panels followed, giving insights to the programs stewarded by national laboratories that are currently taking steps to enhance the way science is implemented through equity and justice lenses. A roundtable discussion concluded the Summit and highlighted lessons learned, gaps, challenges, opportunities, and future needs that will improve the impact and partnership of EEEJ work at DOE, national laboratories, at other agencies and institutions, and in other programmatic areas. Interest among participants to stay connected and coordinated and to partner on EEEJ work across labs was emphasized, including a suggestion to establish an intra-laboratory community of practice.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Production of High Specific Activity 155 Tb, 161 Tb and 203 Pb for Research and Clinical Applications: Effective Target Design, Target Material Recycling and Radioisotope Separation (Final Technical Report)

The overall objectives of this project were (1) to develop methods for the production and separation of a diagnostic and therapeutic or “theranostic” pair of radioisotopes, terbium-155 ( 155 Tb) and terbium-161 ( 161 Tb) and (2) to train graduate students and postdoctoral fellows in technologies and methods used in radionuclide production. Radionuclides can be incorporated into drugs called radiopharmaceuticals that target a specific disease (e.g., cancer). The need for theranostic radionuclides is escalating with the clinical translation of radiopharmaceuticals due to their implementation in personalized medicine, which has demonstrated enhanced patient treatments. High purity and high specific activity radionuclides are critical for theranostic agent development, for example to maintain diagnostic image quality, to minimize radiation dose to the patient, and to increase uptake in the targeted tissue (e.g., tumor), especially in the case of receptor- and antigen-targeted agents. The 155 Tb (diagnostic) and 161 Tb (therapeutic) radioisotopes that were generated through this project are a theranostic pair with demonstrated potential for the development and translation into individualized, targeted, and dosimetry-driven radiotherapies. However, the development of such radiotherapies has been hindered by the lack of a routine and reliable supply of these isotopes in the United States. Methods for the production, separation, and supply of 155 Tb and 161 Tb were investigated and developed in this project. Further, the strong emphasis throughout the project on the training of graduate students and postdoctoral fellows has helped to ensure and enhance the nuclear science workforce through the training of the next generation of highly qualified scientists in nuclear and radiochemistry. This grant also continued a collaboration between scientists at the University of Washington (UW), the University of Missouri (MU) and Brookhaven National Laboratory (BNL). All three institutions were involved in the project, but to different degrees on the various tasks through which the overall objectives were met.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2025

Data Science-Driven Discovery of Multimetallic Oxygen-cycle Electrocatalysts for Enhanced Energy Conversion

The overarching objective of this effort has been to combine state-of-the-art data science techniques, first principles analyses, and molecular-level characterization of electrocatalyst structure and reactivity to identify both in-situ mechanisms for degradation and transformation of electrocatalysts with highly complex catalytic structures and the impact of these transformations on catalytic activity. The primary catalysts of interest have been multielemental alloys, including high entropy alloys (HEA’s), which are characterized by a high degree of disorder and up to 20 different elements within a single nanoparticle. We have applied these strategies primarily to energy-critical oxygen cycle electrocatalytic reactions, including oxygen reduction (ORR), but we have also considered extensions to non-electrochemical chemistries such as ammonia synthesis and decomposition. We have made strong progress in the development of computational methods on both the level of machine learning methods development as well as first principles-based treatments of HEA’s, and we have leveraged these insights to propose promising HEA catalysts for the ORR. On the experimental side, we developed new HEA synthesis and characterization protocols relevant to these reactions and developed a database combining our experimental results with corresponding computational tools.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Software Framework for Federated Science Instruments

There is an unprecedented promise of enhanced capabilities for federations of leadership computing systems and experimental science facilities by leveraging software technologies for fast and efficient operations. These federations seek to unify different science instruments, both computing and experimental, to effectively support science users and operators to execute complex workflows. The FedScI project addresses the software challenges associated with the formation and operation of federated environments by leveraging recent advances in containerization of software and softwarization of hardware. We propose a software framework to streamline the federation usage by science users and it’s provisioning and operations by facility providers. A distinguishing element of our work is the support for improved interaction between experimental devices, such as beam-line instruments, and more traditional high-performance computing resources, including compute, network, storage systems. We present guiding principles for the software framework and highlight portions of a current prototype implementation. We describe our science use case involving neutron imaging beam-lines (SNAP/BL-3, Imaging/CG-1D) at the Spallation Neutron Source and High Flux Isotope Reactor facilities at Oak Ridge National Laboratory. Additionally, we detail plans for a more direct instrument interaction within a federated environment, which could enable more advanced workflows with feedback loops to shorten the time to science.

Naughton III, Thomas↗
DOE OSTI2021

Surface structures of magnetostrictive D0 3 -Fe 3 Ga(0 0 1)

First-principles total energy calculations and scanning tunneling microscopy experiments were performed to study the surface reconstruction of the magnetostrictive Fe 3 Ga alloy. The inverse magnetostrictive behavior was evaluated in the bulk by compressing and stretching its lattice parameter, showing an increase in magnetic moments as strain increases. Surface analysis demonstrates two thermodynamically stable surfaces, the (1 × 1) and (3 × 1). The (1 × 1) is an ideal FeGa terminated surface, whereas the (3 × 1) is also FeGa terminated but it has a first-layer Fe atom substituted by a Ga atom every three unit-cells, forming a row-like surface structure. Tersoff–Hamann scanning tunneling microscopy simulations were obtained and compared with experimental results. We found good agreement between theory and experiment, in which the distance between rows is ~12.3 Å. Theoretical findings suggest that the substrate-induced strain may increase the stability of the (3 × 1) reconstruction. Analysis of the magnetic moments in the reconstructions showed that their behavior is affected by a surface effect, as well as by the inverse magnetostriction of the structure. A good understanding of the FeGa surface reconstructions is an important step towards further improvements in magnetic storage devices and sensors.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Enhancers in Plant Development, Adaptation and Evolution

Understanding plant responses to developmental and environmental cues is crucial for studying morphological divergence and local adaptation. Gene expression changes, governed by cis-regulatory modules (CRMs) including enhancers, are a major source of plant phenotypic variation. However, while genome-wide approaches have revealed thousands of putative enhancers in mammals, far fewer have been identified and functionally characterized in plants. This review provides an overview of how enhancers function to control gene regulation, methods to predict DNA sequences that may have enhancer activity, methods utilized to functionally validate enhancers and the current knowledge of enhancers in plants, including how they impact plant development, response to environment and evolutionary adaptation.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Wildfire Smoke Demonstrates Significant and Predictable Black Carbon Light Absorption Enhancements

Abstract Black carbon (BC) is estimated to have the second largest anthropogenic radiative forcing in earth‐systems models (ESMs), but there is significant uncertainty in its impact due to complex mixing with organics. Laboratory‐generated particles show that co‐mixed non‐absorbing material enhances absorption by BC by a factor of 2–3.5 as predicted by optical models. However, weak or no enhancements are often reported for field studies. The cause of lower‐than‐expected absorption is not well understood and implies a lower radiative impact of BC compared to how many ESMs currently treat aerosols. By analyzing BC aerosol particle‐by‐particle we reconcile observed and expected absorption for ambient smoke plumes varying in geographic origin, fuel types, burn conditions, atmospheric age and transport. Although particle‐by‐particle tracking is computationally prohibitive for sophisticated ESMs we show that realistic BC absorption is reliably estimated by bulk properties of the plume providing a suitable parameterization to constrain black carbon radiative forcing.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Employing artificial intelligence to steer exascale workflows with colmena

Computational workflows are a common class of application on supercomputers, yet the loosely coupled and heterogeneous nature of workflows often fails to take full advantage of their capabilities. We created Colmena to leverage the massive parallelism of a supercomputer by using Artificial Intelligence (AI) to learn from and adapt a workflow as it executes. Colmena allows scientists to define how their application should respond to events (e.g., task completion) as a series of cooperative agents. In this paper, we describe the design of Colmena, the challenges we overcame while deploying applications on exascale systems, and the science workflows we have enhanced through interweaving AI. The scaling challenges we discuss include developing steering strategies that maximize node utilization, introducing data fabrics that reduce communication overhead of data-intensive tasks, and implementing workflow tasks that cache costly operations between invocations. These innovations coupled with a variety of application patterns accessible through our agent-based steering model have enabled science advances in chemistry, biophysics, and materials science using different types of AI. In conclusion, our vision is that Colmena will spur creative solutions that harness AI across many domains of scientific computing.

Workflows↗
DOE OSTI2026

Multi-system analysis of offshore geologic carbon storage: a review of open-source data science solutions

Geologic carbon storage projects are maturing worldwide and the footprint of deployment in the offshore is expanding. At present, there are ten projects in operation or that have been completed, more than 50 in construction and development, and dozens of characterization studies completed or underway. Offshore geologic carbon storage offers potential benefits over onshore geologic carbon storage. These offshore projects are generally remote in location, distant from population centers, and avoid complicated pore space rights while having abundant prospective storage potential. Some offshore fields targeted for carbon storage have comparatively fewer prior borehole penetrations except for areas that have been explored for petroleum production, minimizing potential issues such as pressure interference and infrastructure impacts. Yet offshore geologic carbon storage projects face distinctive technical and economic challenges, such as seafloor geohazards (e.g., seabed instability), expensive maritime transport, and meteorological-oceanographic conditions that can damage infrastructure and impact operations. Analytical capabilities and improved computational speeds have advanced engineering, earth and energy sciences in the wake of the arrival of modern data science over the last decade. These advancements have created an opportunity for integrated, multi-systems modeling approaches utilizing artificial intelligence and machine learning that are no longer limited by computational issues. Analytical tools developed alongside this advancement in data science can be leveraged to calibrate the potential advantages and challenges of carbon storage operations in the offshore. New methods and approaches that incorporate data science to analyze multiple aspects of engineered and natural systems can provide insights that complement the characterization and onsite engineering that traditional commercial and operational software addresses. These new methods and approaches can potentially improve the outcome of energy operations and carbon storage. Providing multi-system, science-driven data analytics enhances the knowledge base that offshore developers, operators, and regulatory bodies may draw from to improve offshore site selection and operational efficiency. Here, we provide a brief synopsis of geologic carbon storage efforts to date, an overview of the engineered and natural systems involved in offshore geologic carbon storage, and a review of publicly available, open-source, offshore and/or carbon storage related data- and science-driven tools developed by 2010 or later that are suitable for screening and assessing regions for offshore geologic carbon storage.

artificial intelligence↗
DOE OSTI2022

Stoichiometric metal nitration based novel green synthesis of mesoporous metal oxides and their enhanced heterogeneity

Here, in this work, a general and novel method for the green synthesis of mesoporous metal oxides via stoichiometric metal nitration has been demonstrated. Pluronic surfactants and their effect on synthesis procedures in terms of surface area have been experimentally studied in detail. Contrary to the traditional synthesis procedure, water has been utilized as the solvent and in several cases, such as tin oxide, manganese oxide, aluminum oxide, antimony oxide, zinc oxide, cobalt oxide, copper oxide, yttrium oxide, lanthanum oxide, and silver either the highest or comparable surface areas have been successfully synthesized. Through XRD, and TEM, all materials were observed to be crystalline except silver and magnesium oxide. SEM shows that with an increase in surfactant molar mass agglomeration decreases. Ammonia chemisorption on acidic materials gives quantitative amounts of ammonia chemical bonding with catalysts, whereas carbon dioxide chemisorption gives a quantitative value of CO 2 chemical binding with basic sites. As high as 1901.8 μmol/g and 994.6 μmol/g ammonia chemisorption values for oxides of vanadium and tin were achieved. Amphoteric materials give both acidic and basic enhanced adsorption. Finally, all synthesized materials are studied under organic catalytic transformations. Benzyl bromide is theoretically more active compared with benzylamine and benzyl alcohol which was also experimentally shown through the conversion.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Life Cycle Analysis of Greenhouse Gas Emissions for the Niagaran Reef Complex CO 2 -EOR Operations

A greenhouse gas emissions life cycle analysis (LCA) was completed for 22 years of carbon dioxide-enhanced oil recovery (CO 2 -EOR) operations at the Niagaran reef complex in the northern Michigan Basin based on research by the Midwest Regional Carbon Sequestration Partnership (MRCSP). The objective of the greenhouse gas LCA was to account for the total greenhouse gas emissions generated through the CO 2 -EOR process..

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Contributions to Dielectric Constant Enhancement in Thin Film Metal Insulator Metal Capacitors

Thin film metal-insulator-metal capacitors were fabricated with varying dielectric and electrode thicknesses and areas. Measurement of the dielectric properties of the capacitors consistently yielded higher than predicted capacitance values, which prompted the exploration of three factors that could enhance the capacitance. Modeling of the fringing capacitance and field enhancement due to the capacitor geometry, both yield capacitance gains, albeit insufficient to fully explain the observed behavior. The possible role of changes in polarizability of the dielectric film constituents, due to the amorphous nature of the films was also evaluated, but the results of the investigation of this contribution were inconclusive. Herein, the role of accumulation/depletion layers on capacitance enhancement was also analyzed. For capacitors fabricated with thinner dielectrics, the presence of these layers can effectively reduce the dielectric thickness, resulting in contributions to capacitance that are significant. The calculations completed suggest these contributions may be more important than fringing field contributions. Additional studies of these mechanisms are in progress.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Radiative absorption enhancements by black carbon controlled by particle-to-particle heterogeneity in composition

Black carbon (BC) absorbs solar radiation, leading to a strong but uncertain warming effect on climate. A key challenge in modeling and quantifying BC’s radiative effect on climate is predicting enhancements in light absorption that result from internal mixing between BC and other aerosol components. Modeling and laboratory studies show that BC, when mixed with other aerosol components, absorbs more strongly than pure, uncoated BC; however, some ambient observations suggest more variable and weaker absorption enhancement. We show that the lower-than-expected enhancements in ambient measurements result from a combination of two factors. First, the often used spherical, concentric core-shell approximation generally overestimates the absorption by BC. Second, and more importantly, inadequate consideration of heterogeneity in particle-to-particle composition engenders substantial overestimation in absorption by the total particle population, with greater heterogeneity associated with larger model–measurement differences. We show that accounting for these two effects—variability in per-particle composition and deviations from the core-shell approximation—reconciles absorption enhancement predictions with laboratory and field observations and resolves the apparent discrepancy. Furthermore, our consistent model framework provides a path forward for improving predictions of BC’s radiative effect on climate.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

CERBERUS: A Multi-Purpose Spectrometer and Alignment Station at SNS

In order to maximally utilize the existing beam ports at the Spallation Neutron Source, development and installation of a new neutron instrument is proposed at beam port 16a within building 8700 at Oakridge National Laboratory. Said instrument will provide nominally equal neutron beam access for three main science purposes; (1) as an alignment station for proposed single-crystal spectrometer samples to be run across the facility, (2) as a Near-Infrared (>100meV) filter analyzer spectrometer, nearly identical to that which was previously housed at the Lujan Center in Los Alamos, and (3) as a high-throughput nuclear cross-section measurement station. These three experimental applications would require no substantial technical developments, are complimentary in their technical requirements, and provide a worth-while capability that is infinitely beyond the current use of the 16a beam port at the First Target Station within the SNS complex. All three methods would enhance the facility’s science contributions, while accommodating two niche experiment methods that may not be strong enough to stand on their own.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗