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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 1,621 records · Page 90

New approach to QCD final-state evolution in processes with massive partons

We present an algorithm for massive parton evolution which is based on the differentially accurate simulation of soft-gluon radiation by means of a nontrivial azimuthal angle dependence of the splitting functions. The kinematics mapping is chosen such as to reflect the symmetry of the final state in soft-gluon radiation and collinear splitting processes. We compute the counterterms needed for a fully differential next-to-leading order matching and discuss the analytic structure of the parton shower in the next-to-leading logarithmic limit. We implement the new algorithm in the numerical code Alaric and present a first comparison to experimental data. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

In-situ electron microscopy mapping of an order-disorder transition in a superionic conductor

Solid-solid phase transitions are processes ripe for the discovery of correlated atomic motion in crystals. Here, we monitor an order-disorder transition in real-time in nanoparticles of the super-ionic solid, Cu 2-x Se. The use of in-situ high-resolution transmission electron microscopy allows the spatiotemporal evolution of the phase transition within a single nanoparticle to be monitored at the atomic level. The high spatial resolution reveals that cation disorder is nucleated at low co-ordination, high energy sites of the nanoparticle where cationic vacancy layers intersect with surface facets. Time-dependent evolution of the reciprocal lattice of individual nanoparticles shows that the initiation of cation disorder is accompanied by a ~3% compression of the anionic lattice, establishing a correlation between these two structural features of the lattice. The spatiotemporal insights gained here advance understanding of order-disorder transitions, ionic structure and transport, and the role of nanoparticle surfaces in phase transitions.

36 MATERIALS SCIENCE↗

Inventories of Delaware's coastal vegetation and land-use utilizing digital processing of ERTS-1 imagery

Digital analysis of ERTS-1 imagery was used in an attempt to map and inventory the significant ecological communities of Delaware's coastal zone. Eight vegetation and land use discrimination classes were selected: (1) phragmites communis (Giant Reed grass); (2) spartina alterniflora (Salt marsh cord grass); (3) spartina patens (Salt marsh hay); (4) shallow water and exposed mud; (5) deep water (2 meters); (6) forest; (7) agriculture; and (8) exposed sand and concrete. Canonical analysis showed that classification accuracy was quite good with spartina alterniflora, exposed sand-concrete, and forested land - all discriminated with between 94% and 100% accuracy. The shallow water-mud and deep water categories were classified with accuracies of 88% and 93% respectively. Phragmites communis showed a classification accuracy of 83% with all confusion occurring with spartina patens which may be due to use of mixed stands of these species as training sets. Discrimination of spartina patens was very poor (accuracy 52%).

Klemas, V.↗

ISS-Experiments of Columnar-to-Equiaxed Transition in Solidification Processing

The main topic of the research project CETSOL in the framework of the Microgravity Application Promotion (MAP) programme of the European Space Agency (ESA) is the investigation of the transition from columnar to equiaxed grain growth during solidification. Microgravity environment allows for suppression of buoyancy-driven melt flow and for growth of equiaxed grains free of sedimentation and buoyancy effects. This contribution will present first experimental results obtained in microgravity using hypo-eutectic AlSi alloys in the Materials Science Laboratory (MSL) on-board the International Space Station (ISS). The analysis of the experiments confirms the existence of a columnar to equiaxed transition, especially in the refined alloy. Temperature evolution and grain structure analysis provide critical values for the position, the temperature gradient and the solidification velocity at the columnar to equiaxed transition. These data will be used to improve modeling of solidification microstructures and grain structure on different lengths scales.

Sturz, Laszlo↗

Scientific Foundations and Approaches for Qualification of Additively Manufactured Structural Components

Additive manufacturing (AM) maintains a wide process window that enables complex designs otherwise unattainable via conventional production technologies. However, the lack of confidence in qualifying AM parts that leverage AM process–structure–property–performance (PSPP) relationships stymies design optimization and adoption of AM. While continuing efforts to map fundamental PSPP relationships that cover the potential design space, we first need pragmatic and then long-term solutions that overcome challenges associated with qualifying AM-designed parts. Two pragmatic solutions include: (1) AM material specifications to substantiate process reproducibility, and (2) component risk categorization to associate system risk relative to part performance and required part quality. A novel qualification paradigm under development involves efficient prediction of part performance over wide-ranging PSPP relationships through targeted testing and computational simulation. Here this paper describes projects at Sandia National Laboratories on PSPP relationship discovery, these pragmatic approaches, and the novel qualification approach.

36 MATERIALS SCIENCE↗

The Mars mapper science and mission planning tool

The Mars Mapper Program (MOm) is an interactive tool for science and mission design developed for the Mars Observer Mission (MO). MOm is a function of the Planning and Sequencing Element of the MO Ground Data System. The primary users of MOm are members of the science and mission planning teams. Using MOm, the user can display digital maps of Mars in various projections and resolutions ranging from 1 to 256 pixels per degree squared. The user can overlay the maps with ground tracks of the MO spacecraft (S/C) and footprints and swaths of the various instruments on-board the S/C. Orbital and instrument geometric parameters can be computed on demand and displayed on the digital map or plotted in XY-plots. The parameter data can also be saved into files for other uses. MOm is divided into 3 major processes: Generator, Mapper, Plotter. The Generator Process is the main control which spawns all other processes. The processes communicate via sockets. At any one time, only 1 copy of MOm may operate on the system. However, up to 5 copies of each of the major processes may be invoked from the Generator. MOm is developed on the Sun SPARCStation 2GX with menu driven graphical user interface (GUI). The map window and its overlays are mouse-sensitized to permit on-demand calculations of various parameters along an orbit. The program is currently under testing and will be delivered to the MO Mission System Configuration Management for distribution to the MO community in 3/93.

Lo, Martin W.↗

Accelerated screening of functional atomic impurities in halide perovskites using high-throughput computations and machine learning

The pressing need for novel materials that can serve rising demands in solar cell and optoelectronic technologies makes the nexus of halide perovskites, high-throughput computations, and machine learning, very promising. Ever increasing amounts of data on the structure, fundamental properties, and device performance of halide perovskites provide opportunities for learning chemical rules and design principles that make these materials attractive, and applying them across wide chemical spaces. In this work, we show that impurity properties of halide perovskites computed using density functional theory (DFT) can be combined with machine learning (ML) to deliver predictive models and quick identification of optoelectronically active impurity atoms. Our computation lead to the largest reported dataset of the formation energies and charge transition levels of Pb-site impurities in methylammonium lead halide (MAPbX 3 ) perovskites. Descriptors are defined to uniquely represent any impurity atom in any MAPbX 3 compound and mapped to the computed impurity properties using regression techniques such as Gaussian process regression, neural networks, and random forests. We use the best optimized predictive models to make predictions for hundreds of impurities across 9 MAPbX 3 compounds and create lists of dominating impurities, that is, impurities that can shift the equilibrium Fermi level in the perovskite as determined by native point defects. Finally, this accelerated screening powered by computations and machine learning can guide the identification of problematic impurities that may cause undesired recombination of charge carriers, as well as impurities that can be deliberately introduced to tune the perovskite conductivity and resulting photovoltaic absorption.

36 MATERIALS SCIENCE↗

Machine learning-based discovery of molecular descriptors that control polymer gas permeation

While machine learning has found increasing use in predicting the properties of polymeric materials with only a knowledge of chain architecture, determining the molecular factors underpinning properties (“interpretable AI”) has remained less well explored. We show that encoding chain chemistry in commonly employed formats, e.g., binary-valued fingerprints, leads to uniqueness issues during the hashing process to save storage space. This is because the hashing algorithm can map several chemical moieties into the same bit. These issues carry over into the ML algorithms, especially for “inverse” design and interpretable AI, and cannot be avoided by changing the length of the fingerprint. Using MACCS key featurizations of monomer repeats resolves some of these issues, and we show that a few substructures consistently appear in top features for maximizing permeability across several gases and ML models. These are carbon–carbon double bonds (as in polyacetylenes) especially when they are associated with methyl groups (found in branching architectures). Here these results, derived from the limited data set of ~ 500 polymers with experimental gas permeation data, are in agreement with physical insight and thus provide a robust foundation which could further enable study of these material classes through detailed experiments and simulations.

36 MATERIALS SCIENCE↗

Empirical Dynamic Modeling Reveals Complexity of Methane Fluxes in a Temperate Salt Marsh

Abstract Methane dynamics within salt marshes are complex because vegetation types, temperature, oscillating water levels, and changes in salinity and redox conditions influence CH 4 production, consumption, oxidation, and emissions. These non‐linear and complex interactions among variables affect the traditionally expected functional relationships and present challenges for interpreting and developing process‐based models. We employed empirical dynamic modeling (EDM) and convergent cross mapping (CCM) as a novel approach for characterizing seasonal/multiday and diurnal CH 4 dynamics by inferring causal variables, lags, and interconnections among multiple biophysical variables within a temperate salt marsh using 5 years of eddy covariance data. EDM/CCM is a nonparametric approach capable of quantifying the coupling between variables while determining time scales where variable interactions are the most relevant. We found that gross primary productivity, tidal creek dissolved oxygen, and temperature were important for seasonal/multiday dynamics (rho = 0.73–0.80), while water level was most important for diurnal dynamics during both the growing and dormancy phenoperiods (rho = 0.72 and 0.56, respectively). Lags for the top‐ranked variables (i.e., gross primary productivity, dissolved oxygen, temperature, water level) occurred between 1 and 5 weeks at the seasonal scale and 1–24 hr at the diurnal scale. The EDM had high prediction capabilities for intra‐/inter‐seasonal patterns and annual CH 4 sums but had limitations in representing large, infrequent fluxes. Results highlight the importance of non‐linearity, drivers, lag times, and interconnections among multiple biophysical variables that regulate CH 4 fluxes in tidal wetlands. This research introduces a novel approach to examining CH 4 fluxes, which will aid in evaluating current paradigms in wetlands and other ecosystems.

Environmental Sciences & Ecology↗

A large expert-curated cryo-EM image dataset for machine learning protein particle picking

Cryo-electron microscopy (cryo-EM) is a powerful technique for determining the structures of biological macromolecular complexes. Picking single-protein particles from cryo-EM micrographs is a crucial step in reconstructing protein structures. However, the widely used template-based particle picking process is labor-intensive and time-consuming. Though machine learning and artificial intelligence (AI) based particle picking can potentially automate the process, its development is hindered by lack of large, high-quality labelled training data. To address this bottleneck, we present CryoPPP, a large, diverse, expert-curated cryo-EM image dataset for protein particle picking and analysis. It consists of labelled cryo-EM micrographs (images) of 34 representative protein datasets selected from the Electron Microscopy Public Image Archive (EMPIAR). The dataset is 2.6 terabytes and includes 9,893 high-resolution micrographs with labelled protein particle coordinates. The labelling process was rigorously validated through 2D particle class validation and 3D density map validation with the gold standard. The dataset is expected to greatly facilitate the development of both AI and classical methods for automated cryo-EM protein particle picking.

42 ENGINEERING↗

Probing charge transfer dynamics in a single iron tetraphenylporphyrin dyad adsorbed on an insulating surface

Although the dynamics of charge transfer (CT) processes can be probed with ultimate lifetime resolution, the inability to control CT at the nanoscale is one of the most important roadblocks to revealing some of its deep fundamental aspects. In this work, we present an investigation of CT dynamics in a single iron tetraphenylporphyrin (Fe-TPP) donor/acceptor dyad adsorbed on a CaF 2 /Si(100) insulating surface. The tip of a scanning tunneling microscope (STM) is used to create local ionic states in one fragment of the dyad. The CT process is monitored by imaging subsequent changes in the neighbor acceptor molecule and its efficiency is mapped, revealing the influence of the initial excited state in the donor molecule. In the validation of the experiments, simulations based on density functional theory show that holes have a higher donor–acceptor CT rate compared to electrons and highlight a noticeable initial state dependence on the CT process. We leverage the unprecedented spatial resolution achieved in our experiments to show that the CT process in the dyad is governed via molecule–molecule coherent tunneling with negligible surface-mediated character.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Constraining the Milky Way’s ultraviolet-to-infrared SED with Gaussian process regression

ABSTRACT Improving our knowledge of global Milky Way (MW) properties is critical for connecting the detailed measurements only possible from within our Galaxy to our understanding of the broader galaxy population. We here train Gaussian process regression (GPR) models on SDSS (Sloan Digital Sky Survey) galaxies to map from galaxy properties (stellar mass, apparent axial ratio, star formation rate, bulge-to-total ratio, disc scale length, and bar vote fraction) to ultraviolet (UV; GALEX FUV/NUV), optical (SDSS ugriz), and infrared (IR; 2MASS JHKs and WISE W1/W2/W3/W4) fluxes and uncertainties. With these models, we estimate the photometric properties of the MW, resulting in a full UV-to-IR spectral energy distribution (SED) as it would be measured externally, viewed face-on. We confirm that the MW lies in the green valley in optical diagnostic diagrams, but show for the first time that the MW is in the star-forming region in standard UV and IR diagnostics – characteristic of the population of red spiral galaxies. Although our GPR method predicts one band at a time, the resulting MW UV–IR SED is consistent with SEDs of local spirals with characteristics broadly similar to the MW, suggesting that these independent predictions can be combined reliably. Our UV–IR SED will be invaluable for reconstructing the MW’s star formation history using the same tools employed for external galaxies, allowing comparisons of results from in situ measurements to those from the methods used for extragalactic objects.

79 ASTRONOMY AND ASTROPHYSICS↗

Scaling Automatic Vector Data Alignment to Satellite Imagery

Given the tremendous volume of accessible Earth Observation (EO) data, there is a need to develop scalable Geospatial Artificial Intelligence (GeoAI) solutions for time-sensitive applications. Scalability in this context refers to rapidly processing large-scale EO data using high performance computing resources. Accurate mapping of the built environment from remote sensing (RS) imagery has been one of the crucial components in GeoAI workflows for a wide spectrum of humanitarian applications. Derived vector data of built environment is often leveraged for disaster preparedness and response activities. However, factors such as differences in ortho-rectification, atmospheric conditions and human error, results in spatial misalignment between vector data and the timely available RS imagery. Model training for downstream tasks such as object detection, change analysis, etc., is negatively impacted due to such spatial misalignment. Although there has been progress towards automatic alignment of vector data, the lack of scalability remains an open research challenge. This paper proposes to leverage parallel computing to optimize an automatic vector data alignment workflow. It further employs CPU-level multi-core parallelism for improving the performance of the workflow for scalable built environment mapping. We report observations and discuss findings from the preliminary experiments performed on the Summit Supercomputer.

Potnis, Abhishek↗

Active Galactic Nuclei Feedback in SDSS-IV MaNGA: AGNs Have Suppressed Central Star Formation Rates

Despite the importance of feedback from active galactic nuclei (AGNs) in models of galaxy evolution, observational constraints on the influence of AGN feedback on star formation remain weak. To this end, we have compared the star formation trends of 279 low-redshift AGN galaxies with 558 inactive control galaxies using integral field unit spectroscopy from the Sloan Digital Sky Survey-IV Mapping Nearby Galaxies at Apache Point Observatory survey. With a Gaussian-process-based methodology, we reconstruct nonparametric star formation histories in spatially resolved spaxels covering the face of each galaxy. Based on the galaxy-wide star formation rates (SFRs) alone, we find no obvious signatures of AGN feedback. However, the AGN galaxies have significantly suppressed central (kiloparsec-scale) SFRs, lying up to a factor of 2 below those of the control galaxies, providing direct observational evidence of AGN feedback suppressing star formation. The suppression of central SFRs in the AGN galaxies began in the central regions ~6 Gyr ago (redshift z ~ 0.7), taking place over a few gigayears. A small subset of the AGN galaxies were rapidly driven to quiescence shortly before being observed (in the last 500 Myr), potentially indicating instances of AGN-driven feedback. More frequently, however, star formation continues in the AGN galaxies, with suppression primarily in the central regions. This is suggestive of a picture in which integrated (gigayear-timescale) AGN feedback can significantly affect central star formation, but may be inefficient in driving galaxy-wide quenching in low-redshift galaxies, instead leaving them in the green valley.

79 ASTRONOMY AND ASTROPHYSICS↗

Cartography

The EROS Cartography Program emphasizes the relationship between topographic activities of the U. S. Geological Service and those at the NASA Manned Spacecraft Center. Its objectives are to apply remote sensing systems on high altitude aircraft and orbiting satellites for topographic, planimetric, and thematic mapping of the earth's surface. The goal is to produce specially processed imagery from which useful information can be derived for a varity of disciplines associated with earth resources.

Colvocoresses, A. P.↗

Thermographic mosaic of Yellowstone National Park

An uncontrolled aerial thermographic mosaic of Yellowstone National Park was assembled from the videotape record of 13 individual thermographs obtained with linescan radiometers. Post mission processing of the videotape record rectified the nadir line to a topographic map base, corrected for v/h variations in adjacent flight lanes, corrected for yaw and pitch distortions, and distortions produced by nonlinearity of the side-wise scan. One of the purposes of the thermographic study was to delineate the areas of thermal emission (hot springs, geysers, etc.) throughout the Park, a study which could have great value in reconnaissance surveys of geothermal areas in remote regions or regions of high relief.

Williams, R. S., Jr.↗

Use of Magsat anomaly data for crustal structure and mineral resources in the US midcontinent

Magnetic profiles on individual satellites tracks were examined to identify bad (nonterrestrially-based) data points r profiles. Anomaly profiles for the same satellite track, but at different passes were compared for parallel tracks and for tracks that cross. The selected and processed data were plotted and contoured to develop a preliminary magnetic anomaly map. The map is similar in general morphology to NASA's Magsat global scalar anomaly map, but has more detail which is related to crustal properties. Efforts have begun to interpret the satellite magnetic anomalies in terms of crustal character. The correlation of magnetics with crustal petrology may have a much larger tectonic implication. Th possibility of there being an ultramafic lower crust along one zone as a consequence of a continental collision/subduction which helped form the midcontinent craton in Precambrian times is being investigated.

Carmichael, R. S.↗