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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 973 records · Page 54
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Improving Data and Prediction Quality of High-Throughput Perovskite Synthesis with Model Fusion

Combinatorial fusion analysis (CFA) is an approach for combining multiple scoring systems using the rank-score characteristic function and cognitive diversity measure. One example is to combine diverse machine learning models to achieve better prediction quality. In this work, we apply CFA to the synthesis of metal halide perovskites containing organic ammonium cations via inverse temperature crystallization. Using a data set generated by high-throughput experimentation, four individual models (support vector machines, random forests, weighted logistic classifier, and gradient boosted trees) were developed. We characterize each of these scoring systems and explore 66 possible combinations of the models. When measured by the precision on predicting crystal formation, the majority of the combination models improves the individual model results. The best combination models outperform the best individual models by 3.9 percentage points in precision. In addition to improving prediction quality, we demonstrate how the fusion models can be used to identify mislabeled input data and address issues of data quality. In particular, we identify example cases where all single models and all fusion models do not give the correct prediction. Experimental replication of these syntheses reveals that these compositions are sensitive to modest temperature variations across the different locations of the heating element that can hinder or enhance the crystallization process. In summary, we demonstrate that model fusion using CFA can not only identify a previously unconsidered influence on reaction outcome but also be used as a form of quality control for high-throughput experimentation.

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

Accelerating Multivariate Functional Approximation Computation with Domain Decomposition Techniques⋆

Modeling large datasets through Multivariate Functional Approximations (MFA) provide an elegant way to handle many visualization and scientific analysis workflows. The process necessitates scalable data partitioning methods to compute MFA representations efficiently without compromising the accuracy or continuity of the reconstructed solution. We propose a domain -decomposed method for computing the MFA with B -spline bases, which reduces the total work per task and uses a restricted Additive Schwarz (RAS) method to converge the control point data degrees -of -freedom along subdomain boundaries. We provide an in-depth analysis of the parallel approach with domain decomposition solvers, aiming to minimize local subdomain error residuals and recover high -order continuity at subdomain interfaces with appropriate choices of knot overlaps. The communication cost, determined by the overlap regions in the RAS implementation, is optimized to recover the numerical error profile of the single subdomain case. Our proposed method stands in contrast to previous methods, which typically only recover either C 0 or at best C 1 continuity for arbitrary B -spline degree expansions, or those that require post -processing to blend discontinuities in the reconstructed data. We demonstrate the effectiveness of our approach using analytical and real -world datasets in 1D, 2D, and 3D through both strong and weak scaling studies. The performance results indicate that the overall cost of computing the approximation is directly proportional to the underlying nearest -neighbor communication implementation, and is only weakly dependent on the overlap region size that determines the size of the messages. This finding underscores the efficiency and scalability of our proposed method, making it a promising solution for handling large datasets in scientific workflows.

additive Schwarz solvers↗
DOE OSTI2022

Metagenome-assembled genome extraction and analysis from microbiomes using KBase

Uncultivated Bacteria and Archaea account for the vast majority of species on Earth, but obtaining their genomes directly from the environment, using shotgun sequencing, has only become possible recently. In order to realize the hope of capturing Earth’s microbial genetic complement and to facilitate the investigation of the functional roles of specific lineages in a given ecosystem, technologies that accelerate the recovery of high-quality genomes are necessary. We present a series of analysis steps and data products for the extraction of high-quality metagenome-assembled genomes (MAGs) from microbiomes using the U.S. Department of Energy Systems Biology Knowledgebase (KBase) platform (http://www.kbase.us/). Overall, these steps take about a day to obtain extracted genomes when starting from smaller environmental shotgun read libraries, or up to about a week from larger libraries. In KBase, the process is end-to-end, allowing a user to go from the initial sequencing reads all the way through to MAGs, which can then be analyzed with other KBase capabilities such as phylogenetic placement, functional assignment, metabolic modeling, pangenome functional profiling, RNA-Seq and others. While portions of such capabilities are available individually from other resources, the combination of the intuitive usability, data interoperability and integration of tools in a freely available computational resource makes KBase a powerful platform for obtaining MAGs from microbiomes. While this workflow offers tools for each of the key steps in the genome extraction process, it also provides a scaffold that can be easily extended with additional MAG recovery and analysis tools, via the KBase software development kit (SDK).

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2001

Automating Trend Analysis for Spacecraft Constellations

Spacecraft trend analysis is a vital mission operations function performed by satellite controllers and engineers, who perform detailed analyses of engineering telemetry data to diagnose subsystem faults and to detect trends that may potentially lead to degraded subsystem performance or failure in the future. It is this latter function that is of greatest importance, for careful trending can often predict or detect events that may lead to a spacecraft's entry into safe-hold. Early prediction and detection of such events could result in the avoidance of, or rapid return to service from, spacecraft safing, which not only results in reduced recovery costs but also in a higher overall level of service for the satellite system. Contemporary spacecraft trending activities are manually intensive and are primarily performed diagnostically after a fault occurs, rather than proactively to predict its occurrence. They also tend to rely on information systems and software that are oudated when compared to current technologies. When coupled with the fact that flight operations teams often have limited resources, proactive trending opportunities are limited, and detailed trend analysis is often reserved for critical responses to safe holds or other on-orbit events such as maneuvers. While the contemporary trend analysis approach has sufficed for current single-spacecraft operations, it will be unfeasible for NASA's planned and proposed space science constellations. Missions such as the Dynamics, Reconnection and Configuration Observatory (DRACO), for example, are planning to launch as many as 100 'nanospacecraft' to form a homogenous constellation. A simple extrapolation of resources and manpower based on single-spacecraft operations suggests that trending for such a large spacecraft fleet will be unmanageable, unwieldy, and cost-prohibitive. It is therefore imperative that an approach to automating the spacecraft trend analysis function be studied, developed, and applied to missions such as DRACO with the intent that mission operations costs be significantly reduced. The goal of the Constellation Spacecraft Trend Analysis Toolkit (CSTAT) project is to serve as the pathfinder for a fully automated trending system to support spacecraft constellations. The development approach to be taken is evolutionary. In the first year of the project, the intent is to significantly advance the state of the art in current trending systems through improved functionality and increased automation. In the second year, the intent is to add an expert system shell, likely through the adaptation of an existing commercial-off-the-shelf (COTS) or government-off-the-shelf (GOTS) tool to implement some level of the trending intelligence that humans currently provide in manual operations. In the third year, the intent is to infuse the resulting technology into a near-term constellation or formation-flying mission to test it and gain experience in automated trending. The lessons learned from the real missions operations experience will then be used to improve the system, and to ultimately incorporate it into a fully autonomous, closed-loop mission operations system that is truly capable of supporting large constellations. In this paper, the process of automating trend analysis for spacecraft constellations will be addressed. First, the results of a survey on automation in spacecraft mission operations in general, and in trending systems in particular will be presented to provide an overview of the current state of the art. Next, a rule-based model for implementing intelligent spacecraft subsystem trending will be then presented, followed by a survey of existing COTS/GOTS tools that could be adapted for implementing such a model. The baseline design and architecture of the CSTAT system will be presented. Finally, some results obtained from initial software tests and demonstrations will be presented.

Davis, George↗
DOE OSTI2024

Can Error Mitigation Improve Trainability of Noisy Variational Quantum Algorithms?

Variational Quantum Algorithms (VQAs) are often viewed as the best hope for near-term quantum advantage. However, recent studies have shown that noise can severely limit the trainability of VQAs, e.g., by exponentially flattening the cost landscape and suppressing the magnitudes of cost gradients. Error Mitigation (EM) shows promise in reducing the impact of noise on near-term devices. Thus, it is natural to ask whether EM can improve the trainability of VQAs. In this work, we first show that, for a broad class of EM strategies, exponential cost concentration cannot be resolved without committing exponential resources elsewhere. This class of strategies includes as special cases Zero Noise Extrapolation, Virtual Distillation, Probabilistic Error Cancellation, and Clifford Data Regression. Second, we perform analytical and numerical analysis of these EM protocols, and we find that some of them (e.g., Virtual Distillation) can make it harder to resolve cost function values compared to running no EM at all. As a positive result, we do find numerical evidence that Clifford Data Regression (CDR) can aid the training process in certain settings where cost concentration is not too severe. Our results show that care should be taken in applying EM protocols as they can either worsen or not improve trainability. On the other hand, our positive results for CDR highlight the possibility of engineering error mitigation methods to improve trainability.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1973

Geometry program for aerodynamic lifting surface theory

A computer program that provides the geometry and boundary conditions appropriate for an analysis of a lifting, thin wing with control surfaces in linearized, subsonic, steady flow is presented. The kernel function method lifting surface theory is applied. The data which is generated by the program is stored on disk files or tapes for later use by programs which calculate an influence matrix, plot the wing planform, and evaluate the loads on the wing. In addition to processing data for subsequent use in a lifting surface analysis, the program is useful for computing area and mean geometric chords of the wing and control surfaces.

Medan, R. T.↗
DOE OSTI2022

High-throughput investigation of structural evolution upon solid-state in Cu–Cr–Co combinatorial multilayer thin-film

Cu-Cr-Co combinatorial multilayer thin-films were prepared by a high-throughput ion beam sputtering system. Based on the thickness ratio among the individual nanoscale monolayers (Cu, Cr, Co), the resulting stoichiometry covered the entire phase diagram. The chemical composition and structure of Cu-Cr-Co combinatorial chip upon solid-state reaction were studied by lab-based micro-X-ray fluorescence (mu-XRF) and high-throughput synchrotron X-ray diffraction (XRD), respectively. A composition-structure map for Cu-Cr-Co combinatorial chip was developed through automated data analysis employing hierarchical clustering techniques. The structural evolution of Cu-Cr-Co combinatorial chip as a function of heat-treatment temperature, time, and modulation period were studied systematically. Furthermore, the effect of the elemental distribution in-depth direction was investigated to gain more insights regarding phase transformation. This work provides an efficient method and new perspectives for the design and optimization of the composition and structure of high-performance thin-films.

36 MATERIALS SCIENCE↗
DOE OSTI2021

On-Line Monitoring of Gas-Phase Molecular Iodine Using Raman and Fluorescence Spectroscopy Paired with Chemometric Analysis

Molten salt reactors (MSRs) have the potential to safely support green energy goals. However, licensing and deployment of these systems will be aided through development of new technology. This includes on-line monitoring tools for real-time compositional analysis. Of particular interest is quantifying iodine within reactor off-gas streams to support design and operational control of reactor off-gas treatment systems. Here we discuss the development of advanced Raman spectroscopy systems for the on-line analysis of I 2(g) within the gas phase. Signal response is explored with two Raman instruments utilizing a 532 nm and a 671 nm excitation source, as a function of I 2(g) pressure and temperature. Furthermore, the applicability of chemometric modeling for advanced analysis of data is explored. Raman spectroscopy paired with chemometric analysis is demonstrated to be a powerful route to analyzing I 2(g) composition within the gas phase, which lays the foundation for applications within molten salt reactor off-gas analysis and other significant chemical processes producing iodine species.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2020

Chespa: Streamlining Expansive Chemical Space Evaluation of Molecular Sets

Thousands of chemical properties can be calculated for small molecules, which can be used to place the molecules within the context of a broader “chemical space.” These definitions vary based on compounds of interest and the goals for the given chemical space definition. Here, we introduce a customizable (i.e., modular) Python module, chespa, built to easily assess different chemical space definitions through cluster-ing of compounds in these spaces and visualize trends of these clusters. To demonstrate this, chespa currently streamlines prediction of vari-ous molecule descriptors (predicted chemical properties, molecular substructures, AI-based chemical space, and chemical class ontology) in order to test 6 different chemical space definitions. Furthermore, we investigated how these varying definitions trend with mass spectrometry (MS)-based observability, i.e., the ability of a molecule to be observed with MS (e.g., as a function of the molecule ionizability), using an example data set from the U.S. EPA's Non-Targeted Analysis Collaborative Trial (ENTACT), where blinded samples had been analyzed previously, providing 1,398 data points. Improved understanding of observability would offer many advantages in small molecule identifica-tion, such as (i) a priori selection of experimental conditions based on suspected sample composition, (ii) the ability to reduce the number of candidate structures during compound identification by removing those less likely to ionize, and, in turn, (iii) a reduced false discovery rate and increased confidence in identifications. Factors controlling observability are not fully understood, making prediction of this property non-trivial and a prime candidate for chemical space analysis. Chespa is available at github.com/pnnl/chespa.

Nunez, Jamie↗
DOE OSTI2020

Structure determination of the HgcAB complex using metagenome sequence data: insights into microbial mercury methylation

Bacteria and archaea possessing the hgcAB gene pair methylate inorganic mercury (Hg) to form highly toxic methylmercury. HgcA consists of a corrinoid binding domain and a transmembrane domain, and HgcB is a dicluster ferredoxin. However, their detailed structure and function have not been thoroughly characterized. We modeled the HgcAB complex by combining metagenome sequence data mining, coevolution analysis, and Rosetta structure calculations. In addition, we overexpressed HgcA and HgcB in Escherichia coli, confirmed spectroscopically that they bind cobalamin and [4Fe-4S] clusters, respectively, and incorporated these cofactors into the structural model. Surprisingly, the two domains of HgcA do not interact with each other, but HgcB forms extensive contacts with both domains. The model suggests that conserved cysteines in HgcB are involved in shuttling HgII, methylmercury, or both. These findings refine our understanding of the mechanism of Hg methylation and expand the known repertoire of corrinoid methyltransferases in nature.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

ROOT’s RNTuple I/O Subsystem: The Path to Production

The RNTuple I/O subsystem is ROOT’s future event data file format and access API. It is driven by the expected data volume increase at upcoming HEP experiments, e.g. at the HL-LHC, and recent opportunities in the storage hardware and software landscape such as NVMe drives and distributed object stores. RNTuple is a redesign of the TTree binary format and API and has shown to deliver substantially faster data throughput and better data compression both compared to TTree and to industry standard formats. In order to let HENP computing workflows benefit from RNTuple’s superior performance, however, the I/O stack needs to connect efficiently to the rest of the ecosystem, from grid storage to (distributed) analysis frameworks to (multithreaded) experiment frameworks for reconstruction and ntuple derivation. With the RNTuple binary format soon arriving at its first production release, we present RNTuple’s feature set, integration efforts, and its performance impact on the time-to-solution. We show the latest performance figures of RDataFrame analysis code of realistic complexity, comparing RNTuple and TTree as data sources. We discuss RNTuple’s approach to functionality critical to the HENP I/O (such as multithreaded writes, fast data merging, schema evolution) and we provide an outlook on the road to its use in production.

Blomer, Jakob↗
DOE OSTI2022

Combining translational and rotational seismic motions to invert local-scale seismic data for time-variable moment tensors: do rotational motions help for high-frequency seismic data produced by underground explosions?

SUMMARY We present an analysis of combining translational and rotational seismic data in an inversion for the time-variable source time functions corresponding to the components of the seismic moment tensor. We conduct a series of numerical experiments where the data are simulated by a combination of an underground explosion and a co-located double couple shear source and recorded on surface-mounted seismometers within 1–2 km of the source. The experiments are designed to mimic explosion seismology experiments, and thus the data are in the 1–10 Hz frequency range and contain very few surface waves. We use a Monte Carlo method to propagate Earth model uncertainty into the estimates of seismic source parameters. In our experiments, we find that the uncertainty of the estimated seismic source parameters increases when we add rotational seismic motions to the inversion when using a constant number of data channels. In this case, the increased degree of uncertainty in the final results is most likely due to the near-surface Earth model uncertainty that we introduce in our simulations. However, for a fixed number of seismic stations, adding rotational seismic motions to the inversion acts to decrease the uncertainty of the estimated seismic source parameters, most likely due to the increase in the number of data channels used in the inversion.

Poppeliers, Christian (ORCID:0000000159526849)↗
DOE OSTI2022

Canted antiferromagnetic phases in the candidate layered Weyl material EuMnSb 2

EuMnSb 2 is a candidate topological material which can be tuned towards a Weyl semimetal, but there are differing reports for its antiferromagnetic (AFM) phases. The coupling of bands dominated by pure Sb layers hosting topological fermions to Mn and Eu magnetic states provides a potential path to tune the topological properties. In this study we present single-crystal neutron diffraction, magnetization, and heat-capacity data as well as polycrystalline 151 Eu Mössbauer data which show that three AFM phases exist as a function of temperature, and we present a detailed analysis of the magnetic structure in each phase. The Mn magnetic sublattice orders into a C-type AFM structure below T N Mn = 323 (1) K with the ordered Mn magnetic moment μ Mn lying perpendicular to the layers. AFM ordering of the Eu sublattice occurs below T N Eu1 = 23 (1) K with the ordered Eu magnetic moment μ Eu canted away from the layer normal and μ Mn retaining its higher temperature order. μ Eu is ferromagnetically aligned within each Eu layer but exhibits a complicated AFM layer stacking. Both of these higher-temperature phases are described by magnetic space group (MSG) $\mathcal{Pn'm'a'}$ with the chemical and magnetic unit cells having the same dimensions. Cooling below T N Eu2 =9 (1) K reveals a third AFM phase where μ Mn remains unchanged but μ Eu develops an additional substantial in-plane canting. This phase has MSG $\mathcal{P11}$ $\frac{2_1}{a′}$. We also find some evidence of short-range magnetic correlations associated with the Eu between 12 K≲ T≲ 30 K . Using the determined magnetic structures, we postulate the signs of nearest-neighbor intralayer and interlayer exchange constants and the magnetic anisotropy within a general Heisenberg model. We then discuss implications of the various AFM states in EuMnSb 2 and their potential for tuning topological properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1978

Application of higher harmonic blade feathering for helicopter vibration reduction

Higher harmonic blade feathering for helicopter vibration reduction is considered. Recent wind tunnel tests confirmed the effectiveness of higher harmonic control in reducing articulated rotor vibratory hub loads. Several predictive analyses developed in support of the NASA program were shown to be capable of calculating single harmonic control inputs required to minimize a single 4P hub response. In addition, a multiple-input, multiple-output harmonic control predictive analysis was developed. All techniques developed thus far obtain a solution by extracting empirical transfer functions from sampled data. Algorithm data sampling and processing requirements are minimal to encourage adaptive control system application of such techniques in a flight environment.

Powers, R. W.↗
NASA NTRS1986

Divergence study of a high-aspect ratio, forward-swept wing

A study has been conducted in the NASA-Langley Transonic Dynamics wind tunnel to determine the divergence characteristics of a high aspect ratio forward swept wing of rectangular planform, for sweep angles of zero, -15, -30, -45, and -60 deg. In addition to a rectangular wingtip, a tip whose geometry lay parallel with the freestream flow was tested at a sweep angle of -45 deg. The primary objective was to obtain data that could be used to verify the divergence prediction capabilities of an aeroelastic analysis code employing kernel function aerodynamics. The analytical predictions of convergence were found to be conservative for all forward sweep angles, and the effect of the two tip shapes on divergence dynamic pressure were accurately predicted.

Cole, S. R.↗
NASA NTRS1986

Acceleration effects in solid propellant rocket motors

The performance variations due to acceleration loads imposed on spinning solid propellant rocket motors are investigated. The four potentially most significant modes of acceleration-induced phenomena are identified from a study of the literature and modeled. The four modes are a mechanical mode which deals with deformations of the propellant and case: a thermodynamic mode which covers acceleration-induced combustion phenomena; a stress mode which covers the stressed propellant's effect on burn rate; and a gas dynamic mode which deals with changes in gas flow in the chamber and through the nozzle. Simplified models of each mode are developed or taken from the literature and are added to an internal ballistics evaluation computer program. The resulting analysis is the first to include all of the modes. In order to do this an original analysis of the mechanical and stress modes was necessary. However, the analysis shows that the stress mode is not important for the circular perforated grains studied. The other effects are shown to have a significant influence on solid rocket motor performance. The magnitude of the different mode effects are such that one may not be ignored over the others as has been done in the past. The results of the analysis are compared to published rocket motor data. The comparisons indicate an erosive burning effect that is a function of spin rate. A qualitative explanation of the erosive effect is presented.

Langhenry, M. T.↗
NASA NTRS1987

Compressibility of solids

A universal form is proposed for the equation of state (EOS) of solids. Good agreement is found for a variety of test data. The form of the EOS is used to suggest a method of data analysis, which is applied to materials of geophysical interest. The isothermal bulk modulus is discussed as a function of the volume and of the pressure. The isothermal compression curves for materials of geophysical interest are examined.

Vinet, P.↗
NASA NTRS1987

Inter and intra blade row laser velocimetry studies of gas turbine compressor flows

The use of a two-component LDV to study the flow within gas turbine intrablade passages and air flow through multistage compressor rigs is investigated. The LDV, multistage compressor, and the data acquisition system employed in the experiments are described. The velocity magnitude and air angle as a function of rotor position were mapped; modulations in the multistage compressor data resulted in the application of spectral analysis techniques to identify and characterize the periodic fluctuations. It is noted that the two-component LDV is applicable to the characterization of the aerodynamics of flows.

Williams, M. Carlson↗