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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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The discovery of simple, theoretically sound upper limits for geomagnetic moments (dipole, quadrupole, etc.) provides a significant use of MAGSAT data, establishes useful constraints for future magnetic models, and bears strongly on the probable time required before the next polarity reversal can occur. The field models of MAGSAT data are of prime use and are highly suitable as supplied to date.
The compositionally distinct EH and EL groups together with four (3-6) petrologic types which constitute the enstatite chondrites represent increasing degrees of metamorphic alteration. Although bulk composition variations preclude a simple conversion of EH4 into EL6 material, complex models which involve simultaneous bulk composition and petrologic type variations may be implied by other classification schemes in common use. Attention is presently given to the discovery of the first EL5 chondrite, which breaks the EH3,4-EH5-EL6 sequence and indicates that the enstatite chondrites constitute the two discrete, isochemical metamorphic sequences EH3-5 and EL5-6.
As the Pioneer and Voyager spacecraft have moved outward they have gradually unfolded a view of distant regions of the heliosphere. Information on the solar wind velocity, density and temperature as a function of distance out to more than 40 AU has been gathered. Meanwhile the description of the solar wind has evolved. Long-standing questions on the sources of the wind causing geomagnetic activity were clarified by the discovery of coronal holes and coronal mass ejections. The propagation of the resultant solar wind disturbances through the heliosphere has been studied using both observations and models. Plasma physical processes have been studied. This review focuses on the development of the concepts that have been used to describe the solar wind in the three dimensional heliosphere over the last two solar cycles. Collisionless shocks, transient disturbances in space, disturbance propagation and the distant solar wind are discussed.
The THEMIS mission represents the culmination of many years of planning directed towards understanding the processes that drive and trigger geomagnetic substorms. Following Akasofu's discovery of the substorm cycle, it became increasingly clear that timing questions provide the key to discriminating between proposed 'inside-out' and 'outside-in' models for substorms, triggered respectively by current disruption and magnetic reconnection. THEMIS observations provide a wealth of information that is currently being investigated to resolve this question. While observations in the magnetotail generally point towards reconnection. those on the ground point towards current disruption. This talk reviews the relevant observations and recent efforts at reconciliation.
NASA Giovanni (Goddard Interactive Online Visualization ANd aNalysis Infrastructure) is a web-based remote sensing and model data visualization and analysis system developed by the Goddard Earth Sciences Data and Information Services Center (GES DISC). This web-based tool facilitates data discovery, exploration and analysis of large amount of global and regional data sets, covering atmospheric dynamics, atmospheric chemistry, hydrology, oceanographic, and land surface. Data analysis functions include Lat-Lon map, time series, scatter plot, correlation map, difference, cross-section, vertical profile, and animation etc. Visualization options enable comparisons of multiple variables and easier refinement. Recently, new features have been developed, such as interactive scatter plots and maps. The performance is also being improved, in some cases by an order of magnitude for certain analysis functions with optimized software. We are working toward merging current Giovanni portals into a single omnibus portal with all variables in one (virtual) location to help users find a variable easily and enhance the intercomparison capability
Future space mission concepts and designs pose many networking challenges for command, telemetry, and science data applications with diverse end-to-end data delivery needs. For future end-to-end architecture designs, a key challenge is meeting expected application quality of service requirements for multiple simultaneous mission data flows with options to use diverse onboard local data buses, commercial ground networks, and multiple satellite relay constellations in LEO, GEO, MEO, or even deep space relay links. Effectively utilizing a complex network topology requires orchestration and direction that spans the many discrete, individually addressable computer systems, which cause them to act in concert to achieve the overall network goals. The system must be intelligent enough to not only function under nominal conditions, but also adapt to unexpected situations, and reorganize or adapt to perform roles not originally intended for the system or explicitly programmed. This paper describes an architecture enabling the development and deployment of cognitive networking capabilities into the envisioned future NASA space communications infrastructure. We begin by discussing the need for increased automation, including inter-system discovery and collaboration. This discussion frames the requirements for an architecture supporting cognitive networking for future missions and relays, including both existing endpoint-based networking models and emerging information-centric models. From this basis, we discuss progress on a proof-of-concept implementation of this architecture, and results of implementation and initial testing of a cognitive networking on-orbit application on the SCaN Testbed attached to the International Space Station.
All-solid-state batteries with Li metal anode can address the safety issues surrounding traditional Li-ion batteries as well as the demand for higher energy densities. However, the development of solid electrolytes and protective coatings simultaneously possessing high ionic conductivity and wide electrochemical stability has proven to be a challenge. Here, we present a data-driven approach to explore the Li compound space for promising solid electrolytes and coatings. This is accomplished through the generation of a large database of battery-related materials properties of Li compounds by computing Li+ migration barriers using bond-valence-based pair potentials, and stability windows using density functional theory energies. Using this database, we implement machine learning models that can accurately predict migration barriers and electrochemical stability windows for any new Li compound. Through feature engineering, we ensure that our models are both accurate and interpretable. We perform feature importance analysis on our models to highlight materials properties that can be tuned for future design of coatings/electrolytes. Our database and informatics approach provide a valuable tool for the rapid discovery of new solid-state battery chemistries.
Democratizing Earth data is one of the challenges many organizations around the world face in order to maximize the use of their Earth data for research, applications, education, and societal benefits. For example, at the NASA Goddard Earth Sciences (GES) Data and Information Services Center (DISC), over 1600 global and regional datasets in several NASA Earth science focus areas, including atmospheric composition, water and energy cycles, and climate variability, are archived and distributed to the public. Giovanni, the Geospatial Interactive Online Visualization and Analysis Infrastructure, was developed by GES DISC to facilitate data access and exploration, especially for novice users of Earth science. With Giovanni, users can analyze and visualize over 2000 Earth science variables (e.g., precipitation, aerosol, surface wind) without downloading data, software, the expert understanding of data formats and structures, and coding skills, lowering the barrier to data analysis/comparison by preprocessing and accessing to the data. Results of data analysis and visualization can be accessed in several popular formats (e.g., NetCDF, CSV). As a result of Giovanni's efforts, more than 3000 referral papers have been published in various fields. In spite of this, Giovanni is still difficult to use for some users. For instance, if one searches for "precipitation," it will return over 150 related variables. The question is, which one to use? Furthermore, variables from different data providers (e.g., satellites and models) are named differently with different units, further confusing users, especially those outside the communities. Data democratization is complex and multifaceted. Challenges include service and data discovery, user experiences, visualization, data quality, trustworthiness, and more. In this presentation, we will examine Giovanni as an example of challenges and opportunities in developing data democratization services.
The quest to understand the fundamental building blocks of nature and their interactions is one of the oldest and most ambitious of human scientific endeavors. CERN's Large Hadron Collider (LHC) represents a huge step forward in this quest. The discovery of the Higgs boson, the observation of exceedingly rare decays of $B$ mesons, and stringent constraints on many viable theories of physics beyond the Standard Model (SM) demonstrate the great scientific value of the LHC physics program. The next phase of this global scientific project will be the High-Luminosity LHC (HL-LHC) which will collect data starting circa 2029 and continue through the 2030s. The primary science goal is to search for physics beyond the SM and, should it be discovered, to study its implications. In the HL-LHC era, the ATLAS and CMS experiments will record around 100 times as many collisions as were used to discover the Higgs boson (and at twice the energy). Both NSF and DOE are making large detector upgrade investments so the HL-LHC can operate in this high-rate environment. Similar investment in software R&D for acquiring, managing, processing and analyzing HL-LHC data is critical to maximize the return-on-investment in the upgraded accelerator and detectors. This report presents a strategic plan for a possible second 5-year funded phase (2023 through 2028) for the Institute for Research and Innovation in Software for High Energy Physics (IRIS-HEP) which will close remaining software and computing gaps to deliver HL-LHC science.
Type II porous liquids, comprising intrinsically porous molecules dissolved in a liquid solvent, potentially combine the adsorption properties of porous adsorbents with the handling advantages of liquids. Previously, discovery of appropriate solvents to make porous liquids had been limited to direct experimental tests. We demonstrate an efficient screening approach for this task that uses COSMO-RS calculations, predictions of solvent pK a values from a machine-learning model, and several other features and apply this approach to select solvents from a library of more than 11,000 compounds. Additionally, this method is shown to give qualitative agreement with experimental observations for two molecular cages, CC13 and TG-TFB-CHEDA, identifying solvents with higher solubility for these molecules than had previously been known. Ultimately, the algorithm streamlines the downselection of suitable solvents for porous organic cages to enable more rapid discovery of Type II porous liquids.
Total biosynthesis or whole-cell biocatalytic production of sulfated small molecules relies on the discovery and implementation of appropriate sulfotransferase enzymes. Although fungi are prominent biocatalysts and have been used to sulfate drug-like phenolics, no gene encoding a sulfotransferase enzyme has been functionally characterized from these organisms. Here, we identify a phenolic sulfotransferase, FgSULT1, by genome mining from the plant-pathogenic fungus Fusarium graminearum PH-1. We expressed FgSULT1 in a Saccharomyces cerevisiae chassis to modify a broad range of benzenediol lactones and their nonmacrocyclic congeners, together with an anthraquinone, with the resulting unnatural natural product (uNP) sulfates displaying increased solubility. FgSULT1 shares low similarity with known animal and plant sulfotransferases. Instead, it forms a sulfotransferase family with putative bacterial and fungal enzymes for phase II detoxification of xenobiotics and allelochemicals. Among fungi, putative FgSULT1 homologues are encoded in the genomes of Fusarium spp. and a few other genera in nonsyntenic regions, some of which may be related to catabolic sulfur recycling. Computational structure modeling combined with site-directed mutagenesis revealed that FgSULT1 retains the key catalytic residues and the typical fold of characterized animal and plant sulfotransferases. Our work opens the way for the discovery of hitherto unknown fungal sulfotransferases and provides a synthetic biological and enzymatic platform that can be adapted to produce bioactive sulfates, together with sulfate ester standards and probes for masked mycotoxins, precarcinogenic toxins, and xenobiotics.
Aims. We present the first evidence that adaptive learning techniques can boost the discovery of unusual objects within astronomical light curve data sets. Methods. Our method follows an active learning strategy where the learning algorithm chooses objects which can potentially improve the learner if additional information about them is provided. This new information is subsequently used to update the machine learning model, allowing its accuracy to evolve with each new information. For the case of anomaly detection, the algorithm aims to maximize the number of scientifically interesting anomalies presented to the expert by slightly modifying the weights of a traditional Isolation Forest (IF) at each iteration. In order to demonstrate the potential of such techniques, we apply the Active Anomaly Discovery (AAD) algorithm to 2 data sets: simulated light curves from the Photometric LSST Astronomical Time-Series Classification Challenge (PLAsTiCC) and real light curves from the Open Supernova Catalog. We compare the AAD results to those of a static IF. For both methods, we performed a detailed analysis for all objects with the ~2% highest anomaly scores. Results. We show that, in the real data scenario , AAD was able to identify ~80% more true anomalies than the IF. This result is the first evidence that AAD algorithms can play a central role in the search for new physics in the era of large scale sky surveys.
Within the Light Water Reactor Sustainability (LWRS) program, the Risk-Informed Systems Analysis (RISA) Pathway is performing collaborative research on the development and deployment of technologies designed to assist operating nuclear power plants (NPPs) to reduce operating costs improve plant reliability and availability. One of the RISA research areas is focusing on the development of methods and tools designed to optimize plant operations (e.g., maintenance/replacement schedules, optimal maintenance postures for plant structures, systems, and components [SSCs]) in a manner that is more cost effective than current approaches and makes better use of available SSC health data. The Risk-Informed Asset Management (RIAM) project targets this research area by creating a direct bridge between component equipment reliability (ER) data and system engineer decision making regarding maintenance activity scheduling and component aging management. In this respect, one challenge that NPP system engineers are facing is that the amount of ER data being continuously generated is not only extremely large in size, but it comes in different forms: textual (e.g., condition or maintenance reports) and numeric (e.g., generated by monitoring systems). All these data elements provide them with valuable insights and information regarding: 1) the discovery of anomalous behaviors or degradation trends, 2) the identification of the possible causes behind such behaviors/trends, and 3) the prediction of their direct consequences. However, several challenges have proved to be roadblocks to this process. While some of these challenges are technical in nature (i.e., data are often distributed over several physical servers/databases), others are conceptual in nature: data elements come in different formats (e.g., numeric or textual), and measured values have different scales (e.g., vibration spectra and oil temperature). The activities performed by the RIAM project during FY23 directly tackles the need to simultaneously integrate the analysis of ER data in all its forms, numeric and textual. Note that such task has never been performed before due to the complexity of the systems under consideration but, most importantly, because of the technical challenges behind the harmonization of ER data formats and the lack of adequate computational methods to analyze them. Our approach borrows ideas and concepts from the medical field where integration of several data sources is vital to assist medical practitioners to perform correct diagnosis and indicate optimal treatments. In our view a NPP asset is equivalent to a patient in a medical context. The main difference is the complexity of a human body is a magnitude more complex when compared to typical assets commonly present in NPPs (e.g., centrifugal pumps, or motor operated valves). This simplifies our first requirement when analyzing heterogenous ER data formats: to put data into “context”. Context is here intended as the additional piece of information that is needed by ER data analysis tools to understand what these data elements are referring to, i.e., which king of knowledge they are generating. In our context, this knowledge can be translated into models that capture the form and functional architecture of assets/systems, their dependencies, and how they interact. These models actually emulate the knowledge that that NPP system engineers possess about assets and systems; this is their key of success when analyzing ER data, their challenge is ability to handle large amount of data. Here, we employ model-based system engineering (MBSE) models of systems and assets to represent and capture their architecture and functional, i.e. cause-effect, relations. Then, ER data elements are processed by identifying first of all which elements of the developed MBSE elements they are referring to. For numeric ER data this task is fairly easy since it is possible to precisely pinpoint what MBSE elements the corresponding sensor are observing (e.g., bearing temperature of a centrifugal pump). Task is much harder for textual data since the information contained in issue or maintenance reports needs to “be understood” by a computational tool. Here we called this process as “knowledge extraction”. Once again, we borrow the experience in the medical field where methods to extract knowledge from textual data have been developed in the past decade. The missing element for us is the availability of a complete dictionary of NPP related concepts (in addition to the MBSE models presented earlier) that can put “text into context”. In FY23, such dictionary has been developed along with all the computational elements required for knowledge extraction. Lastly, once numeric and textual ER data elements have been processed and “understood”, then the last step is the discovery of possible cause-effect relations among them. This is performed by observing if a logical connection through the MBSE models exists, and if the
Thermoelectric materials have the ability to convert waste heat into electricity, offering a valuable solution for energy harvesting. However, their widespread use is hindered by low conversion efficiency, the reliance on expensive rare earth elements, and the environmental and regulatory concerns associated with lead-based materials. A fast and cost-effective way to identify highly efficient thermoelectric materials is through data-driven methods. These approaches rely on robust and comprehensive datasets to train models. Although there are several databases on thermoelectric materials, there is still a need to collect and integrate experimental data from peer-reviewed research articles to capture diverse compositions and properties of materials. Here, in this work, we developed a comprehensive database of 7,123 thermoelectric compounds, containing key information such as chemical composition, structural detail, seebeck coefficient, electrical and thermal conductivity, power factor, and figure of merit (ZT). We used the GPTArticleExtractor workflow, powered by large language models (LLM), to extract and curate data automatically from the scientific literature published in Elsevier journals. This process enabled the creation of a structured database that addresses the challenges of manual data collection. The open access database could stimulate data-driven research and advance thermoelectric material analysis and discovery.
Early quantum mechanical models suggested that pressure drives solids towards free-electron metal behavior where the ions are locked into simple close-packed structures. The prediction and subsequent discovery of high-pressure electrides (HPEs), compounds assuming open structures where the valence electrons are localized in interstitial voids, required a paradigm shift. Our quantum chemical calculations on the iconic insulating Na-hP4 HPE show that increasing density causes a 3s→3pd electronic transition due to Pauli repulsion between the 1s2s and 3s states, and orthogonality of the 3pd states to the core. The large lobes of the resulting Na-pd hybrid orbitals point towards the center of an 11-membered penta-capped trigonal prism and overlap constructively, forming multicentered bonds, which are responsible for the emergence of the interstitial charge localization in Na-hP4. As a result, these multicentered bonds facilitate the increased density of this phase, which is key for its stabilization under pressure.
Machine learning has emerged as a powerful approach in materials discovery. Its major challenge is selecting features that create interpretable representations of materials, useful across multiple prediction tasks. We introduce an end-to-end machine learning model that automatically generates descriptors that capture a complex representation of a material’s structure and chemistry. This approach builds on computational topology techniques (namely, persistent homology) and word embeddings from natural language processing. It automatically encapsulates geometric and chemical information directly from the material system. We demonstrate our approach on multiple nanoporous metal–organic framework datasets by predicting methane and carbon dioxide adsorption across different conditions. Our results show considerable improvement in both accuracy and transferability across targets compared to models constructed from the commonly-used, manually-curated features, consistently achieving an average 25–30% decrease in root-mean-squared-deviation and an average increase of 40–50% in R 2 scores. A key advantage of our approach is interpretability: Our model identifies the pores that correlate best to adsorption at different pressures, which contributes to understanding atomic-level structure–property relationships for materials design.
Abstract Understanding how different physical and chemical atmospheric processes affect the formation of fine particles has been a persistent challenge. Inferring causal relations between the various measured features affecting the formation of secondary organic aerosol (SOA) particles is complicated since correlations between variables do not necessarily imply causality. Here, we apply a state-of-the-art information transfer measure coupled with the Koopman operator framework to infer causal relations between isoprene epoxydiol SOA (IEPOX-SOA) and different chemistry and meteorological variables derived from detailed regional model predictions over the Amazon rainforest. IEPOX-SOA represents one of the most complex SOA formation pathways and is formed by the interactions between natural biogenic isoprene emissions and anthropogenic emissions affecting sulfate, acidity and particle water. Since the regional model captures the known relations of IEPOX-SOA with different chemistry and meteorological features, their simulated time series implicitly include their causal relations. We show that our causal model successfully infers the known major causal relations between total particle phase 2-methyl tetrols (the dominant component of IEPOX-SOA over the Amazon) and input features. We provide the first proof of concept that the application of our causal model better identifies causal relations compared to correlation and random forest analyses performed over the same dataset. Our work has tremendous implications, as our methodology of causal discovery could be used to identify unknown processes and features affecting fine particles and atmospheric chemistry in the Earth’s atmosphere.
EGAN-3F (Equivariant Graph Attention Network - 3D Conformers & Feature Fusion) presents an innovative approach for predicting binding affinity between small molecules and protein targets, a fundamental task in drug discovery. Traditional structure-based methods often depend on protein-ligand complex structures obtained from crystallography or molecular docking. In contrast, ligand-only machine learning models using 1D or 2D representations such as SMILES have been developed to predict binding affinity without structural information about the target; however, their accuracy is often limited due to the lack of 3D ligand information. EGAN-3F addresses this limitation by integrating spatially aware graph learning with traditional descriptor-based features. We systematically investigate how combining 2D and 3D molecular representations enhances binding affinity prediction from SMILES strings. This approach underscores the importance of modeling conformational diversity and incorporating chemically meaningful descriptors to improve predictive accuracy. The key innovation of EGAN-3F lies in its ability to achieve robust ligand-based binding affinity predictions without requiring protein-ligand complex structures, effectively bridging the gap between purely structural and ligand-only modeling paradigms.