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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 1,171 records · Page 65
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Tuning Structural and Electronic Configuration of FeN 4 via External S for Enhanced Oxygen Reduction Reaction

The Fe–N–C material represents an attractive oxygen reduction reaction electrocatalyst, and the FeN 4 moiety has been identified as a very competitive catalytic active site. Fine tuning of the coordination structure of FeN 4 has an essential impact on the catalytic performance. Herein, we construct a sulfur‐modified Fe–N–C catalyst with controllable local coordination environment, where the Fe is coordinated with four in‐plane N and an axial external S. The external S atom affects not only the electron distribution but also the spin state of Fe in the FeN 4 active site. The appearance of higher valence states and spin states for Fe demonstrates the increase in unpaired electrons. With the above characteristics, the adsorption and desorption of the reactants at FeN 4 active sites are optimized, thus promoting the oxygen reduction reaction activity. This work explores the key point in electronic configuration and coordination environment tuning of FeN 4 through S doping and provides new insight into the construction of M–N–C‐based oxygen reduction reaction catalysts.

25 ENERGY STORAGE↗
DOE OSTI2022

On the closedness and geometry of tensor network state sets

Tensor network states (TNS) are a powerful approach for the study of strongly correlated quantum matter. The curse of dimensionality is addressed by parametrizing the many-body state in terms of a network of partially contracted tensors. These tensors form a substantially reduced set of effective degrees of freedom. In practical algorithms, functionals like energy expectation values or overlaps are optimized over certain sets of TNS. Concerning algorithmic stability, it is important whether the considered sets are closed because, otherwise, the algorithms may approach a boundary point that is outside the TNS set and tensor elements diverge. Here we discuss the closedness and geometries of TNS sets, and we propose regularizations for optimization problems on non-closed TNS sets. We show that sets of matrix product states (MPS) with open boundary conditions, tree tensor network states, and the multiscale entanglement renormalization ansatz are always closed, whereas sets of translation-invariant MPS with periodic boundary conditions (PBC), heterogeneous MPS with PBC, and projected entangled pair states are generally not closed. The latter is done using explicit examples like the W state, states that we call two-domain states, and fine-grained versions thereof.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Vapor liquid equilibrium of pure and aqueous Methyl diethanolamine (MDEA), 2-Dimethylmonoethanolamine (DMMEA), N-Methylmonoethanolamine (MMEA) and 1-(2-Aminoethyl)piperazine (AEP): Experimental results and modeling

This work presents new vapor-liquid data for the pure components 2-dimethylmonoethanolamine (DMMEA) and N-methylethanolamine (MMEA) and for the binary systems of aqueous methyldiethanolamine (MDEA), DMMEA, MMEA, and 1-(2-aminoethyl)piperazine (AEP). New Antoine models are developed for the pure component systems, and new and improved NRTL models for the binary systems. In the model development, together with new data from this work, all available data on VLE, excess heat of mixing, H E , freezing point depression, and specific heat were gathered, evaluated and used selectively for parameter optimization. Emphasis has been put on a best possible representation of amine volatility to enable reasonable predictions of amine emissions from absorption plants and to form a basis for subsequent models of ternary systems with CO 2 . In conclusion, model predictions are compared with experimental results and other models, source by source, and the overall results are satisfactory.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Feasibility of DEIM for retrieving the initial field via dimensionality reduction

When parameter estimation is solved in a high-dimensional space, the dimensionality reduction strategy becomes the primary consideration for alleviating the tremendous computational cost. Here, the discrete empirical interpolation method (DEIM) is explored to retrieve the initial condition (IC) by combining the polynomial chaos (PC) based ensemble Kalman filter (i.e. PC-EnKF), where a non-intrusive PC expansion is considered as a surrogate model in place of the forward model in the prediction step of the ensemble Kalman filter, resulting in fewer forward model integrations but with a comparable accuracy as Monte Carlo-based approaches. The DEIM acts as a hyper-reduction tool to provide the low-dimensional input for the high-dimensional initial field, which can be reconstructed using the information on the sparse interpolation grid points that is adaptively obtained through PC-EnKF data assimilation method. Thus an innovative framework to reconstruct the IC is developed. The detailed procedure at each assimilation iteration includes: the determination of the spatial interpolation points, the estimation of the initial values on the interpolation locations using the optimal observations, and the reconstruction of IC in the full space. The current study uses the reconstruction field of initial conditions of the Navier-Stokes equations as an example to illustrate the efficacy of our method. The experimental results demonstrate the proposed algorithm achieves a satisfactory reconstruction for the initial field. The proposed method helps to extend the applicable area of DEIM in solving inverse problems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Nanoscale Control of Intrinsic Magnetic Topological Insulator MnBi 2 Te 4 Using Molecular Beam Epitaxy: Implications for Defect Control

Intrinsic magnetic topological insulators have emerged as a promising platform to study the interplay between the topological surface states and ferromagnetism. This unique interplay can give rise to a variety of exotic quantum phenomena, including the quantum anomalous Hall effect and axion insulating states. Here, in this study, utilizing molecular beam epitaxy (MBE), we present a comprehensive study of the growth of MnBi 2 Te 4 thin films on Si (111), epitaxial graphene, and highly ordered pyrolytic graphite substrates. By combining a suite of in situ characterization techniques, we obtain critical insights into the nanoscale control of MnBi 2 Te 4 epitaxial growth. First, we extract the free energy landscape for the epitaxial relationship as a function of the in-plane angular distribution. Then, by employing an optimized layer-by-layer growth, we determine the chemical potential and Dirac point of the thin film at different thicknesses and how this quantity is manifested by the dopant compensation from different antisite defects. Overall, these results establish a foundation for understanding the growth kinetics of MnBi 2 Te 4 and pave the way for future applications of MBE-grown thin films in emerging topological quantum materials.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Photometric metallicity for 694 233 Galactic giant stars from Gaia DR3 synthetic Strömgren photometry: Metallicity distribution functions of halo substructures

We used two previous calibrations and the standardised synthetic photometry in the v, b, and y Strömgren passbands from Gaia DR3 BP/RP spectra to obtain photometric metallicities for a selected sample of 694 233 old Galactic giant stars having |b|> 20.0° and parallax uncertainties lower than 10%. The zero point of both sets of photometric metallicities has been shifted to ensure an optimal match with the spectroscopic [Fe/H] values for 44 785 stars in common with APOGEE DR17, focusing on the metallicity range where they provide the highest accuracy. The metallicities derived in this way from one calibration display a typical accuracy of ≲0.1 dex and 1σ precision ≲0.2 dex in the range -2.2 ≲ [Fe/H] ≲ - 0.4, while they show a systematic trend with [Fe/H] at higher metallicity, beyond the applicability range of the relation. Those derived from the other calibration display, in general, reduced precision, and lower accuracy in the metal-poor regime, but have a median accuracy < 0.05 dex for [Fe/H] ≥ - 0.8. These results are confirmed and, consequently, the metallicities are validated, by comparison with large sets of spectroscopic metallicities from various surveys. The newly obtained metallicities are used to derive metallicity distributions for several previously identified substructures in the Galactic halo with an unprecedented number of stars. The catalogue including the two sets of metallicities and the associated uncertainties is made publicly available.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Optimal celestial bodies for dark matter detection

A wide variety of celestial bodies have been considered as dark matter detectors. Which stands the best chance of delivering the discovery of dark matter? Which is the most powerful dark matter detector? We investigate a range of objects, including the Sun, Earth, Jupiter, Brown Dwarfs, White Dwarfs, Neutron Stars, Stellar populations, and Exoplanets. We quantify how different objects are optimal dark matter detectors in different regimes by deconstructing some of the in-built assumptions in these search sensitivities, including observation potential and particle model assumptions. We find new constraints and future sensitivities across a range of dark matter annihilation final states. We quantify mediator properties leading to detectable celestial-body energy injection or Standard Model fluxes, and show how different objects can be expected to deliver corroborating signals. We discuss different search strategies, their opportunities and limitations, and the interplay of regimes where different celestial objects are optimal dark matter detectors. Deconstructing the assumptions of these searches leads us to point out a new search using the Galactic center stellar population that can provide greater sensitivity to the dark matter-nucleon scattering cross section than the Sun, despite being significantly further away in our Galaxy.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

BEAM COLLIMATION IN THE PIP-II LINAC TO BOOSTER TRANSFER LINE

The new PIP-II superconducting linac will deliver a 2 mA average H⁻ beam to the existing Booster synchrotron. The injected beam is accumulated by charge exchange over approximately 300 turns; phase space painting is used to mitigate space charge effects. To limit the power load on the internal waste beam absorber from the transverse tails of the H⁻ distribution missing the foil, the beam will be collimated in both planes in the linac to Booster transfer line using compact collimators of a novel design. Both the number of parasitic hits and the fraction of the beam missing the foil are sensitive functions of the H⁻ beam centroid position with respect to the edge of the foil. The positioning of the collimation is constrained by the availability of suitable space in the transfer line lattice, by specifics of the collimator design, by the phase space orientation at the collimator, and by the betatron phase advance to the foil needed to achieve proper orientation of the spatial distribution at the injection point. In this contribution, we describe the procedure by which collimator positions were optimized. We then discuss the expected performance of the overall system.

Johnson, David E.↗
DOE OSTI2020

Evaluation of Thermolytic Hydrogen Generation Rate Models at High-Temperature/High-Hydroxide Regimes

This report describes the results of testing performed to extend the applicable ranges of temperature and hydroxide concentration for use within the Glycolate and Global Total Organic Carbon (TOC) Hydrogen Generation Rate (HGR) expressions. Seven experimental conditions (six simulants of the 242-25H Evaporator system chosen as a D-optimal set of experiments and a single test conducted at an elevated boiling point of 170 °C) were investigated in the presence of sodium glycolate and Xiameter TM AFE-1010. Glycolate was employed to study the extension of the Glycolate Thermolytic HGR expression while Xiameter TM AFE-1010 was employed to study the extension of the Global TOC Thermolytic HGR expression. The following conclusions were derived from this testing: The Glycolate Thermolytic HGR expression may be confidently used to predict thermolytic HGRs from glycolate at temperatures as high as 170 °C and hydroxide concentrations as high as 23 M.; The hydroxide and temperature-dependence predicted by the Global TOC Thermolytic HGR expression has been confirmed at temperatures as high as 170 °C and hydroxide concentrations as high as 23 M, suggesting that the Global TOC Thermolytic HGR expression may be used at these ranges.; Methane was observed from tests with Xiameter TM AFE-1010 at production rates higher than those observed for hydrogen. These rates were observed at temperatures higher than 100 °C.; Preliminary models suggest that increasing hydroxide/temperature causes an increase in Methane Generation Rate (MGR) from Xiameter TM AFE-1010. The following recommendations are based on this testing: The existing equations for thermolytic HGR from glycolate and non-glycolate organics should be used at Concentration, Storage, and Transfer Facilities (CSTF) storage and evaporation conditions, including temperatures and hydroxide concentrations exhibited in the 242-25H Evaporator.; Further investigation should be made into the influence of methylsilanes on CSTF flammability. This investigation should include: determination of the types of methylsilanes historically added to the CSTF, determination of methane formation rates from each type of methylsilane, and determination of the extent of degradation of methylsilanes in CSTF waste.; Characterization techniques should be developed by Savannah River National Laboratory (SRNL) to assist in the speciation of methylsilane-containing waste in the CSTF.; Additional testing with radioactive waste should be performed to determine the MGRs possible in radioactive waste and better inform model predictions made from testing with simulants.

08 HYDROGEN↗
DOE OSTI2024

Automated AI-driven Molecular Design for Therapeutic Discovery

In recent years, artificial intelligence and machine learning (AI/ML) approaches have revolutionized the process of designing new therapeutics, enabling scientists to rapidly respond to emerging threats from various pathogens. A prime example is the SARS-CoV-2 main protease, a key target for the development of antiviral inhibitors. In this study, we employed a novel, integrated approach that combines AI-driven iterative design of inhibitor candidates, screening based on physio-chemical properties and toxicity, physics-based computational modeling of protein-inhibitor interactions, and AI-assisted analysis of Native MS biophysical assay and characterization of designed candidates. Our deep learning 3D-scaffold model, which uses an input scaffold as a starting point, generated tens of thousands of compounds while preserving the key scaffold. To optimize these candidates, we calculated a comprehensive set of 136 descriptors, including both 2D and 3D molecular features, for compounds targeting the SARS-CoV-2 Main protease (Mpro) and a neurodegenerative disease-associated protein, cyclophilin (Cyp). The generated compounds were initially filtered based on their properties and then ranked according to their predicted binding affinity using our automated modeling and ML methods. Experimental validation of the Mpro candidates showing inhibitory activity demonstrates that our workflow can expedite the therapeutic discovery.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Exact signed distance fields using parallel Fast Sweeping Method

Signed distance fields are often used in multiphysics simulations to track material interfaces. We present a simple methodology based on the fast sweeping method to generate the exact signed distance from triangular meshes and linear paths on Cartesian grids. The methodology propagates the closest primitive to the boundary to the rest of the domain following the characteristics. A local upwind criterion is used to decide between the new and existing closest primitive at each grid point while capturing the correct sign of the global function. The methodology has optimal computational complexity and runs efficiently in distributed-memory architectures. We include 2D and 3D test cases along with a resolution study up to 0.512 trillion zones and 1,000 computer cores. The solution strategy can also be applied to other types of meshes or collections of primitives.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Lossy checkpoint compression in full waveform inversion: a case study with ZFPv0.5.5 and the overthrust model

This paper proposes a new method that combines checkpointing methods with error-controlled lossy compression for large-scale high-performance full-waveform inversion (FWI), an inverse problem commonly used in geophysical exploration. This combination can significantly reduce data movement, allowing a reduction in run time as well as peak memory. In the exascale computing era, frequent data transfer (e.g., memory bandwidth, PCIe bandwidth for GPUs, or network) is the performance bottleneck rather than the peak FLOPS of the processing unit. Like many other adjoint-based optimization problems, FWI is costly in terms of the number of floating-point operations, large memory footprint during backpropagation, and data transfer overheads. Past work for adjoint methods has developed checkpointing methods that reduce the peak memory requirements during backpropagation at the cost of additional floating-point computations. Combining this traditional checkpointing with error-controlled lossy compression, we explore the three-way tradeoff between memory, precision, and time to solution. We investigate how approximation errors introduced by lossy compression of the forward solution impact the objective function gradient and final inverted solution. Empirical results from these numerical experiments indicate that high lossy-compression rates (compression factors ranging up to 100) have a relatively minor impact on convergence rates and the quality of the final solution.

58 GEOSCIENCES↗
NASA NTRS1971

A relative performance analysis of atmospheric Laser Doppler Velocimeter methods.

Evaluation of the effectiveness of atmospheric applications of a Laser Doppler Velocimeter (LDV) at a wavelength of about 0.5 micrometer in conjunction with dual scatter LDV illuminating techniques, or at a wavelength of 10.6 micrometer with local oscillator LDV illuminating techniques. Equations and examples are given to provide a quantitative basis for LDV system selection and performance criteria in atmospheric research. The comparative study shows that specific ranges and conditions exist where performance of one of the methods is superior to that of the other. It is also pointed out that great care must be exercised in choosing system parameters that optimize a particular LDV designed for atmospheric applications.

Farmer, W. M.↗
NASA NTRS1980

Evaluation of solar thermal power plants using economic and performance simulations

An energy cost analysis is presented for central receiver power plants with thermal storage and point focusing power plants with electrical storage. The present approach is based on optimizing the size of the plant to give the minimum energy cost (in mills/kWe hr) of an annual plant energy production. The optimization is done by considering the trade-off between the collector field size and the storage capacity for a given engine size. The energy cost is determined by the plant cost and performance. The performance is estimated by simulating the behavior of the plant under typical weather conditions. Plant capital and operational costs are estimated based on the size and performance of different components. This methodology is translated into computer programs for automatic and consistent evaluation.

El-Gabawali, N.↗
NASA NTRS1989

A variable-gain output feedback control design methodology

A digital control system design technique is developed in which the control system gain matrix varies with the plant operating point parameters. The design technique is obtained by formulating the problem as an optimal stochastic output feedback control law with variable gains. This approach provides a control theory framework within which the operating range of a control law can be significantly extended. Furthermore, the approach avoids the major shortcomings of the conventional gain-scheduling techniques. The optimal variable gain output feedback control problem is solved by embedding the Multi-Configuration Control (MCC) problem, previously solved at ICS. An algorithm to compute the optimal variable gain output feedback control gain matrices is developed. The algorithm is a modified version of the MCC algorithm improved so as to handle the large dimensionality which arises particularly in variable-gain control problems. The design methodology developed is applied to a reconfigurable aircraft control problem. A variable-gain output feedback control problem was formulated to design a flight control law for an AFTI F-16 aircraft which can automatically reconfigure its control strategy to accommodate failures in the horizontal tail control surface. Simulations of the closed-loop reconfigurable system show that the approach produces a control design which can accommodate such failures with relative ease. The technique can be applied to many other problems including sensor failure accommodation, mode switching control laws and super agility.

Halyo, Nesim↗
NASA NTRS1991

Space Transfer Vehicle Concepts and Requirements Study. Volume 2, Book 2: System and Program Requirements Trade Studies

During the 90-day study, support was provided to NASA in defining a point-of-departure space transfer vehicle (STV). The resulting STV concept was performance optimized with a two-stage LTV/LEV configuration. Appendix A reports on the effort during this period of the study. From the end of the 90-day study until the March Interim Review, effort was placed on optimizing the two-stage vehicle approach identified in the 90-day effort. After the March Interim Review, the effort was expanded to perform a full architectural trade study with the intent of developing a decision database to support STV system decisions in response to changing SEI infrastructure concepts. Several of the architecture trade studies were combined in a System Architecture Trade Study. In addition to this trade, system optimization/definition trades and analyses were completed and some special topics were addressed. Program- and system-level trade study and analyses methodologies and results are presented in this section. Trades and analyses covered in this section are: (1) a system architecture trade study; (2) evolution; (3) safety and abort considerations; (4) STV as a launch vehicle upper stage; and (5) optimum crew and cargo split.

Weber, Gary A.↗
NASA NTRS1999

Strategies and Technologies for In Situ Mineralogical Investigations on Mars

Surface landers on Mars (Viking and Pathfinder) have not revealed satisfying answers to the mineralogy and lithology of the planet's surface. In part, this results from their prime directives: Viking focused on exobiology, Pathfinder focused on technology demonstration. The analytical instruments on board the landers made admirable attempts to extract the mineralogy and geology of Mars, as did countless modeling efforts after the missions. Here we suggest a framework for elucidating martian, or any other planetary geology, through an approach that defines (a) type of information required, (b) explorational strategy harmonious with acquisition of these data, (c) interpretation approach to the data, (d) compatible mission architecture, (e) instrumentation for interrogating rocks and soil. (a) Data required: The composition of a planet is ordered at scales ranging from molecules to minerals to rocks, and from geological units to provinces to planetary-scale systems. The largest ordering that in situ compositional instruments can attempt to interrogate is rock type "aggregate" information. This is what the geologist attempts to identify first. From this, mineralogy can be either directly seen or inferred. From mineralogy can be determined elemental abundances and perhaps the state of the compounds as being crystalline or amorphous. Knowledge of rock type and mineralogy is critical for elucidating geologic process. Mars landers acquired extremely valuable elemental data, but attempted to move from elements to aggregates, but this can only be done by making many assumptions and sometimes giant leaps of faith. Data we believe essential are elements, minerals, degree of ordering of compounds, and the aggregate or rock type that these materials compose. (b) Explorational strategy: A lander should function as a surrogate geologist. Of the total landscape, a geologist sees much, but gives detailed attention to an infinitesimally small amount of what is seen. To acquire samples worth detailed scrutiny, as many samples as possible need examining at a cursory or reconnaissance level. A representative, statistically-meaningful sample number cannot be overemphasized. This maxim still applies to geological exploration of our own planet of which we have abundant knowledge. Analysis of many samples mandates low-power consumption per sample. (c) Data interpretation: No single instrument can analyze the full spectrum of the x-axis. An instrument is optimized for detecting certain material characteristics and must therefore affix itself to some point on the x-axis. Any conclusions drawn about data to the left or right of the instrument's position on this axis must necessarily be derived by inference. Hence, it seems logical to include on a mission, instruments that are not closely spaced in their x-axis-position, and if only two analytical methods are used, as shown, they should start at opposite ends of the axis and work towards the center. As examples, we depict a high-resolution camera to evaluate rock type ("aggregate" state) and mineralogy, and an x-ray diffractometer-fluorescence spectrometer (XRD-XRF) to determine elements, minerals, and the degree of order of materials. (d) Mission architecture: No instrument or suite of instruments can be relied upon to always give truly unequivocal analyses. The suite of instruments should therefore permit conclusions of one instrument to be checked against those of another through closed analytical loops. These "loops" can be structured by a combination of orbital imagery, descent imagery, broad-band site viewing/analysis, and data that cover both x and y axes. For example, the detection of a basaltic-looking rock with a microscope should be checked against the elements detected, the appearance of the rock as a lava flow from descent imagery, and so forth. (e) Instrumentation: To satisfy the above criteria, it is necessary to: (i) See the rock or soil with high resolution + magnification, (ii) Examine many samples, (iii) Consume little power per analysis, (iv) Determine elemental species, (v) Determine mineralogy directly (not inferentially) and the degree of ordering of compounds, (vi) Start analyzing from both ends of the x-axis. Every geologist wants to see the hand sample first, and apply a hand lens to its surface. This has not been the starting point for missions to Mars. Thus, our technology satisfies all these criteria . This XRD-XRF-Optical instrument currently being developed, analyses rock or soil surfaces without the need for sample acquisition or preparation; this satisfies the power criterion, and enables many analyses. The device acquires direct mineralogy and determines elemental species. The embedded endoscopic camera satisfies the critical criterion of close inspection of samples; the fiber optic cable can also be used for IR, LTV, or laser sample analysis. Additional information is contained in the original (Figures).

Marshall, J. R.↗