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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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All sourcesNASA NTRSDOE OSTI
NASA NTRSDate not supplied

pyQuARC: Preparing for Full Release

Metadata holds the contextual information about data and is the underlying structure for many data search portals. High quality metadata optimizes search results, allowing users to quickly retrieve the data they need. With the abundant volume and diversity of Earth observation datasets, data discovery and metadata quality are critical for end users. The Common Metadata Repository (CMR), for example, currently hosts metadata for over 9,000 Earth observation data products archived across 12 NASA Distributed Active Archive Centers (DAACs). The Analysis and Review of CMR (ARC) Team, located at Marshall Space Flight Center, assesses the completeness, correctness, and consistency of these metadata records to ensure they are accessible, usable, and discoverable. In 2021, ARC began developing pyQuARC, an open source library for Earth Observation Metadata Quality Assessment to automate this effort. The tool uses ARC’s existing metadata quality framework to provide prioritized recommendations for metadata improvement. During initial testing, pyQuARC automatically identified 58% of metadata findings when compared with a sample of manually reviewed records. Using the results from initial testing, this presentation will focus on recent advancements and improvements of the tool as the ARC team prepares for pyQuARC’s full release. It will also demonstrate pyQuARC's enrichment value, not only for the ARC team, but the broader EOSDIS metadata community as well.

Essence Raphael↗
NASA NTRS2024

Terrestrial Proving Ground Capabilities Needed for Lunar In Situ Resource Utilization (ISRU) & Construction Concepts of Operation

Incorporating any new technology or system into a human exploration mission or architecture requires development well in advance of the mission to eliminate technology, cost, and schedule risk concerns. It is often stated that technologies need to be at a Technology Readiness Level (TRL) of 6, i.e. ‘system/subsystem model or prototype demonstration in a relevant environment (ground or space)’, by Authority To Proceed (ATP) or by the Preliminary Design Review (PDR) for the mission at the latest. There are two game changing capabilities for sustained human exploration of space that can have a significant effect on the overall exploration architecture and the technologies and systems included in the architecture. The first game changing capability, known as In Situ Resource Utilization (ISRU), involves the search for, acquisition, and processing of resources on the Moon and Mars into mission consumables and usable products, and the second is the ability to utilize space resources in the construction of roads, structures, and surface infrastructure. ISRU and surface construction capabilities have the potential to greatly reduce the cost and risk of human exploration while enabling sustained lunar surface and commercial operations. However, ISRU and surface construction systems are complex and must operate in extremely harsh environments, with abrasive regolith and pervasive dust, for long-periods of time, with potentially limited opportunities for maintenance and repair by humans. The complexity of these capabilities and operations also means that there are a limited number of companies that can design, build, and operate end-to-end systems on their own. The majority of the technologies being developed for these systems are by small companies and at the component or subsystem level. With the overarching strategy of the United States National Aeronautics and Space Administration (NASA) Space Technology Mission Directorate (STMD) to enable industry to implement ISRU and surface infrastructure for Artemis and space commercialization, it is therefore important to establish processes and capabilities to promote and foster collaborations among large and small companies involved in ISRU and surface infrastructure development. For ISRU and infrastructure systems and capabilities to be used in Artemis missions and future commercial lunar surface operations, a coordinated framework with virtual/physical integration and testing locations, or ‘Proving Grounds’, needs to be established and operated on a regular basis and open to all. This paper will discuss the ISRU and surface construction near and long-term concepts of operations, and review operations and lessons-learned from the previous ISRU analog field tests. From this information, requirements and capabilities will be proposed to support and enable the integration and testing of ISRU and construction systems with industry, academia, and international agencies, as well as what facilities and organizations could help establish these Proving Grounds.

ISRU↗
DOE OSTI2025

One-dimensional heterocyclic carbene–Au metal–organic frameworks bridging ultra-high vacuum models and scalable liquid-phase growth

The controlled design of molecule–metal interfaces is central to the development of functional nanomaterials for catalysis, sensing, and molecular electronics. Here we show that the adsorption of a Janus-type diimidazolium precursor on gold yields one-dimensional (1D) N-heterocyclic carbene (NHC)–Au–NHC metal organic frameworks (MOFs) featuring positively charged gold nodes. Using synchrotron X-ray photoemission spectroscopy (XPS), near edge X-ray adsorption fine structure (NEXAFS) spectroscopy and scanning tunnelling microscopy (STM), we demonstrate that thermal activation promotes counterion removal and drives the formation of extended 1D arrays, characterized by ∼1.0 nm Au–Au spacing and adatom densities up to 0.6 atom nm −2 (∼4% of surface atoms). Importantly, we translate this ultra-high vacuum (UHV) benchmark into a scalable solution-phase protocol in ethanol, enabling 1D-MOF growth under mild, base-free, open-air conditions. The resulting films retain structural and electronic signatures of UHV-grown systems, bridging model studies and practical synthesis. This approach establishes NHC–metal frameworks as accessible, tunable platforms for catalysis and materials design.

Gold adatoms↗
NASA NTRSDate not supplied

WIS and WIGOS Metadata as the Foundation for a Sustainable Framework for Global Greenhouse Gas Watch Data Exchange

Metadata (data about data) is a critical component of data discovery, description, evaluation, documentation, and preservation. Developing and propagating metadata standards has been a longstanding area of activity in WMO and beyond. The WIS2 and WIGOS metadata models are being actively developed and maintained by dedicated task teams, established under the WMO Expert Team on Metadata. The metadata representations and vocabularies are governed by well-established processes within WMO. These standards are being used in a number of metadata/data exchange activities (e.g., WMO Information System 2.0 (WIS2), WIGOS (WMDR), Climate Data Management Systems (CMDS), etc.). It should also be noted that the application of the WIS2 and WIGOS standards fully support the WMO Unified Data Policy and open data policy as well as greatly enhance the value of observations by fostering data F.A.I.R.ness. Furthermore, the WMO metadata standards can serve as the foundation for a framework that will facilitate metadata mapping between the existing schemas used in well-established data centres, e.g., WMO WDCGG (World Data Centre for Greenhouse Gases) and NOAA ObsPack (Observation Package Data Products) and to automate metadata exchange between data centres as well as with WMO. These activities will play a central role in integrating measurements sponsored by various member countries and organizations to provide a more comprehensive characterization of the temporal and spatial distribution of the greenhouse gases. At the same time, this metadata exchange can lead to member countries and partner organizations improving their current metadata collection process for data discoverability, interoperability, and (re)usability. This presentation will describe metadata activities in the context of WIS2 and WIGOS and how they apply to GGGW data integration via metadata mapping and exchange.

Gao Chen↗
NASA NTRS2013

Common Web Mapping and Mobile Device Framework for Display of NASA Real-time Data

Scientists have strategic goals to deliver their unique datasets and research to both collaborative partners and more broadly to the public. These datasets can have a significant impact locally and globally as has been shown by the success of the NASA Short‐term Prediction Research and Transition (SPoRT) Center and SERVIR programs at Marshall Space Flight Center. Each of these respective organizations provides near real‐time data at the best resolution possible to address concerns of the operational weather forecasting community (SPoRT) and to support environmental monitoring and disaster assessment (SERVIR). However, one of the biggest struggles to delivering the data to these and other Earth science community partners is formatting the product to fit into an end user's Decision Support System (DSS). The problem of delivering the data to the end‐user's DSS can be a significant impediment to transitioning research to operational environments especially for disaster response where the deliver time is critical. The decision makers, in addition to the DSS, need seamless access to these same datasets from a web browser or a mobile phone for support when they are away from their DSS or for personnel out in the field. A framework has been developed for MSFC Earth Science program that can be used to easily enable seamless delivery of scientific data to end users in multiple formats. The first format is an open geospatial format, Web Mapping Service (WMS), which is easily integrated into most DSSs. The second format is a web browser display, which can be embedded within any MSFC Science web page with just a few lines of web page coding. The third format is accessible in the form of iOS and Android native mobile applications that could be downloaded from an "app store". The framework developed has reduced the level of effort needed to bring new and existing NASA datasets to each of these end user platforms and help extend the reach of science data.

Burks, Jason E.↗
NASA NTRS2013

Common Web Mapping and Mobile Device Framework for Display of NASA Real-time Data

Scientists have strategic goals to deliver their unique datasets and research to both collaborative partners and more broadly to the public. These datasets can have a significant impact locally and globally as has been shown by the success of the NASA Short‐term Prediction Research and Transition (SPoRT) Center and SERVIR programs at Marshall Space Flight Center. Each of these respective organizations provides near real‐time data at the best resolution possible to address concerns of the operational weather forecasting community (SPoRT) and to support environmental monitoring and disaster assessment (SERVIR). However, one of the biggest struggles to delivering the data to these and other Earth science community partners is formatting the product to fit into an end user's Decision Support System (DSS). The problem of delivering the data to the end‐user's DSS can be a significant impediment to transitioning research to operational environments especially for disaster response where the deliver time is critical. The decision makers, in addition to the DSS, need seamless access to these same datasets from a web browser or a mobile phone for support when they are away from their DSS or for personnel out in the field. A framework has been developed for MSFC Earth Science program that can be used to easily enable seamless delivery of scientific data to end users in multiple formats. The first format is an open geospatial format, Web Mapping Service (WMS), which is easily integrated into most DSSs. The second format is a web browser display, which can be embedded within any MSFC Science web page with just a few lines of web page coding. The third format is accessible in the form of iOS and Android native mobile applications that could be downloaded from an "app store". The framework developed has reduced the level of effort needed to bring new and existing NASA datasets to each of these end user platforms and help extend the reach of science data.

Burks, Jason↗
NASA NTRSDate not supplied

Tracking the Hunga Tonga-Hunga Ha’apai Eruption Stratospheric Aerosol and Trace Gas Plumes Using Machine Learning

On January 15, 2022, the Hunga Tonga-Hunga Ha’apai (hereafter, Hunga Tonga) submarine volcano had an explosive eruption that thrusted ash, gases, and water vapor through the troposphere into the stratosphere and mesosphere. Previous studies manually tracked the aerosol and trace gas plumes over time across different positions in the southern hemisphere. Using data retrieved from low earth orbiting satellite instruments (e.g., OMPS, OMI, and CALIPSO), this research demonstrates how open-source machine learning (ML) models, like Meta’s Segment Anything Model (SAM), with prompt engineering can perform automatic plume tracking following the Hunga Tonga eruption. This extensible methodology, and modular data processing and modeling pipeline using NASA Earthdata and Openscapes, establishes a framework for systematically and rapidly studying extreme events, including volcanic eruptions and large-scale wildfires. By combining advanced machine learning techniques, such as SAM’s zero-shot learning, with large volumes of remote sensing data, this work demonstrates how AI and open science can accelerate research and generate actionable results. The tools and technologies presented here can help translate earth science to action from NASA’s current and future Earth observing satellite missions (e.g., the Atmosphere Observing System (AOS)), and assist researchers and stakeholders in understanding, mapping, and responding to natural disasters and extreme events in a changing world.

David M. Giles↗
NASA NTRSDate not supplied

QuAIL Tools for Benchmarking, Analysis and Quantum Algorithm Development

HybridQ and PySA are open-source tools developed by NASA to support benchmarking, analysis and quantum algorithm development in areas such as simulation, optimization and machine learning. These tools leverage classical hardware acceleration via high-performance computing CPU and GPU architectures and support high-performance computing. HybridQ is a highly extensible platform designed to provide a common framework to integrate multiple state-of-the-art techniques to simulate large scale quantum circuits. PySA is an extensible platform to optimize a classical cost function. We provide an outline of each of these open-source tools and highlight projects using each of these tools in contexts of simulation, optimization and machine learning.

Quantum Computing↗
NASA NTRS2001

The Air Transportation Policy of Small States: Meeting the Challenges of Globalization

The air transport policies of small states are currently at a crossroad. Policy makers in these countries are facing a difficult dilemma: either follow the general trend of liberalization and pay the high cost of the resulting restructuring or maintain the existing regulatory and ownership structures at the risk of isolation thus undermining the viability and sustainability of their air transport sector and their economies in general. This paper proposes to explore the broad issues raised by this difficult dilemma, to outline its special significance in the context of small states and to delineate the options opened to the economic policymakers; in these states. After a brief note on the method of research, we sketch the main elements of the international air transport industry in which the airlines of small states are called upon to act. We then propose to review the main features of the analytical framework of this debate as it pertains to the special circumstances of these states. Then we focus on the challenges facing the airlines of Small States, while the next section proposes a number of the alternative policy options open to the policy makers in these states. The main conclusions are drawn in the final section.

Antoniou, Andreas↗
DOE OSTI2026

ALPHANSO: Open-source modeling of (α, n) neutron source terms

Applications ranging from nuclear safeguards to dark matter detection require accurate predictions of neutron yields and energy spectra produced by (α, n) reactions. Legacy tools like SOURCES-4C remain widely used despite significant limitations, including outdated nuclear data, missing target nuclides, and restricted accessibility. Here, we present ALPHANSO, an open-source Python package for calculating (α, n) neutron source terms. ALPHANSO incorporates modern nuclear data libraries and formats covering all naturally occurring target nuclides and provides a transparent, modular framework for updating or extending the data as new evaluations are released. Comparison with an updated version of SOURCES-4A, NeuCBOT, and experimental measurements across a range of elements and materials shows that ALPHANSO reproduces neutron yields and spectra in good agreement with experimental data and state-of-the-art (α, n) calculations. These results demonstrate that ALPHANSO is a reliable, accessible, and modern alternative to legacy (α, n) source term codes such as SOURCES-4C. Its open-source design and modular data handling make it readily extensible to future evaluated nuclear data and low-background applications.

(α, n) reactions↗
DOE OSTI2022

Active-Site Determination and Mechanistic Insights in a MOF-Supported Polymerization Catalyst

The structural elucidation of catalyst active sites in heterogeneous catalysts when supported by traditional metal oxides remains a challenge despite the advanced characterization techniques that have been developed. The catalyst-deposition-site nonuniformity in metal oxides inhibits clear structural characterization through bulk spectroscopic methods and rules out the use of single-crystal X-ray diffraction. However, for metal-organic framework (MOF)-supported catalysts, the crystallinity and uniform structures of the underlying support enhance our ability to identify the precatalyst and catalytically active sites and open the door to using single-crystal X-ray diffraction coupled with spectroscopy under reaction conditions. Additionally, the use of in situ X-ray absorption spectroscopy identifies the catalytically active site in diethylaluminum chloride (DEAC)-pretreated Cr-SIM-NU-1000 to be a Cr-ethyl when used for ethylene polymerization. Further kinetic experiments elucidate the effects of ethylene pressure, temperature, catalyst loading, and cocatalyst loading, furthering mechanistic knowledge and helping to deconvolute the structure-function relationship.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

New systems in MOOSE

The Multiphysics Object-Oriented Simulation Environment (MOOSE) serves as a common library of classes between applications developed for advanced reactor analysis, fusion device engineering, spent fuel cask analysis, geochemistry studies, among other fields. These applications drive the development of the framework to meet their needs. Systems in MOOSE group capabilities that share a common purpose and generally common code. They can be leveraged by all downstream applications, providing extensive code re-use and shared maintenance. They facilitate the discovery by new users of the classes meeting at least partially their needs, and offer the same opportunities for customization as other systems. The addition of a new system to MOOSE opens new ways of solving or discretizing nonlinear problems, of performing distributed postprocessing, and a plethora of other needs. While new systems can be introduced in downstream applications rather than at the framework level, the framework team monitors common needs across the community and often triggers their addition. Documentation, training material, development needs can be centralized, limiting duplicated work across the community. The last three years have seen a large expansion in the capabilities of MOOSE. The supporting role of the framework in the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program has created numerous feature requests to support neutronics, thermal hydraulics, computational fluid dynamics and thermo-mechanics simulations in the Griffin, SAM, Pronghorn and Bison applications respectively. Similarly, laboratory-directed research and development (LDRD) projects in additive manufacturing, high-Reynolds flow simulations, structure optimization also necessitate an expansion of the framework capabilities. This summary reports on the new systems created in MOOSE, their design, their capabilities and some of the relevant interfaces.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Effect of Entropic Constraints on the Thermodynamics of Molecular Adsorption in Nano‐Porous Materials

Abstract Gas separation is a critical industrial process that consumes a significant amount of energy due to the widely used techniques that are currently employed. Adsorptive materials—such as metal–organic frameworks (MOFs)—show promise as an energy‐efficient alternative. Of particular current interest are novel, temperature‐dependent separation processes in MOFs, such as the recently reported separation of ternary isomeric hydrocarbon mixtures within one and the same material. However, the mechanisms of these highly desirable separations remain poorly understood. Herein, through a combination of ab initio simulations and statistical mechanics, it is shown that the temperature dependence is the result of a constraint on the guest molecule's entropic degrees of freedom when loaded into the MOF, caused by the fortuitous tight fitting of the guest inside the pore. While the framework applies to all molecular adsorption in porous media, it is essential for the description of large molecules in small pores, which is demonstrated here using the separation of C6 isomers in Ca(H 2 tcpb) as a test case. The developed framework and analysis not only reveal the reason why separation occurs but also predict the temperatures at which it takes place, thus opening the door to newly designed MOFs with tailor‐made precision.

Chemistry↗
DOE OSTI2024

Risk-Aware Framework Development for Disruption Prediction: Alcator C-Mod and DIII-D Survival Analysis

Abstract Survival regression models can achieve longer warning times at similar receiver operating characteristic performance than previously investigated models. Survival regression models are also shown to predict the time until a disruption will occur with lower error than other predictors. Time-to-event predictions from time-series data can be obtained with a survival analysis statistical framework, and there have been many tools developed for this task which we aim to apply to disruption prediction. Using the open-source Auton-Survival package we have implemented disruption predictors with the survival regression models Cox Proportional Hazards, Deep Cox Proportional Hazards, and Deep Survival Machines. To compare with previous work, we also include predictors using a Random Forest binary classifier, and a conditional Kaplan-Meier formalism. We benchmarked the performance of these five predictors using experimental data from the Alcator C-Mod and DIII-D tokamaks by simulating alarms on each individual shot. We find that developing machine-relevant metrics to evaluate models is an important area for future work. While this study finds cases where disruptive conditions are not predicted, there are instances where the desired outcome is produced. Giving the plasma control system the expected time-to-disruption will allow it to determine the optimal actuator response in real time to minimize risk of damage to the device.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

pyGWBSE: a high throughput workflow package for GW-BSE calculations

Abstract We develop an open-source python workflow package, py GWBSE to perform automated first-principles calculations within the GW-BSE (Bethe-Salpeter) framework. GW-BSE is a many body perturbation theory based approach to explore the quasiparticle (QP) and excitonic properties of materials. GW approximation accurately predicts bandgaps of materials by overcoming the bandgap underestimation issue of the more widely used density functional theory (DFT). BSE formalism produces absorption spectra directly comparable with experimental observations. py GWBSE package achieves complete automation of the entire multi-step GW-BSE computation, including the convergence tests of several parameters that are crucial for the accuracy of these calculations. py GWBSE is integrated with Wannier90 , to generate QP bandstructures, interpolated using the maximally-localized wannier functions. py GWBSE also enables the automated creation of databases of metadata and data, including QP and excitonic properties, which can be extremely useful for future material discovery studies in the field of ultra-wide bandgap semiconductors, electronics, photovoltaics, and photocatalysis.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Atomic-scale insights into topotactic transformations in an extra-large-pore zeolite using time-resolved 3D electron diffraction

Understanding the atomic-scale structural dynamics of phase transformations is crucial for developing materials and tailoring their properties. However, many materials are obtained as polycrystalline powders with large unit cells and/or complex structures, making it challenging to investigate detailed structural changes using conventional X-ray diffraction techniques. Here we employ time-resolved three-dimensional electron diffraction to reveal the topotactic reactions and transformations that convert the extra-large-pore silicate zeolite ECNU-45 into ECNU-46. ECNU-45 features three-dimensional interconnecting 24 × 10 × 10-ring channels, while ECNU-46 consists of one-dimensional 24-ring channels connected to 10-ring pockets. ECNU-45 and ECNU-46 are both examples of pure silicate zeolites with pore openings larger than 22-ring. Our findings indicate changes at six distinct tetrahedral silicon sites, involving atom displacement, addition and removal of framework atoms through bond breakage and formation. This work presents the synthesis of zeolites and also provides atomic-level insights into the dynamic processes of topotactic reactions. Our results have implications for advancing materials engineering and understanding complex solid-state reactions at an atomic scale.

Inorganic chemistry↗
DOE OSTI2022

Deep Electric Field Predictions by Drift-Reduced Braginskii Theory with Plasma-Neutral Interactions Based on Experimental Images of Boundary Turbulence

We present 2-dimensional turbulent electric field calculations via physics-informed deep learning consistent with (i) drift-reduced Braginskii theory under the framework of an axisymmetric fusion plasma with purely toroidal field and (ii) experimental estimates of the fluctuating electron density and temperature on open field lines obtained from analysis of gas puff imaging of a discharge on the Alcator C-Mod tokamak. The inclusion of effects from the locally puffed atomic helium on particle and energy sources within the reduced plasma turbulence model are found to strengthen correlations between the electric field and electron pressure. The neutrals are also directly associated with broadening the distribution of turbulent field amplitudes and increasing ${\bf E \times B}$ shearing rates. As a result, this demonstrates a novel approach in plasma experiments by solving for nonlinear dynamics consistent with partial differential equations and data without encoding explicit boundary nor initial conditions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗