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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 793 records · Page 44
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

CSGL: chemical synthesis graph learning for molecule representation

Abstract Motivation Molecule representation learning (MRL) translates molecules into a real vector space, serving as input to downstream tasks in biology, chemistry, and computer science. This article introduces a chemical synthesis graph learning (CSGL) framework, which enhances MRL by considering both the atomic structures of molecules and their roles in chemical reactions through a hierarchical graph representation. Specifically, molecules are first modeled based on their molecular graphs, which capture atomic-level structural information. They are then further refined using a chemical synthesis graph, where nodes represent reactant and product molecule sets, and edges encode chemical transformations between reactants and products (e.g. changes in molecular structures). CSGL optimizes molecular embeddings of reactant and product nodes in a fashion that ensures the embeddings conform to a chemical balance constraint. Results Experimental results show that our method CSGL achieves strong performance on a variety of tasks, including product prediction, reaction classification, and molecular property prediction. Availability and implementation https://github.com/li-2023/CSGL.

Biochemistry & Molecular Biology↗
DOE OSTI2020

The Architecture of Metabolism Maximizes Biosynthetic Diversity in the Largest Class of Fungi

Abstract Ecological diversity in fungi is largely defined by metabolic traits, including the ability to produce secondary or “specialized” metabolites (SMs) that mediate interactions with other organisms. Fungal SM pathways are frequently encoded in biosynthetic gene clusters (BGCs), which facilitate the identification and characterization of metabolic pathways. Variation in BGC composition reflects the diversity of their SM products. Recent studies have documented surprising diversity of BGC repertoires among isolates of the same fungal species, yet little is known about how this population-level variation is inherited across macroevolutionary timescales. Here, we applied a novel linkage-based algorithm to reveal previously unexplored dimensions of diversity in BGC composition, distribution, and repertoire across 101 species of Dothideomycetes, which are considered the most phylogenetically diverse class of fungi and known to produce many SMs. We predicted both complementary and overlapping sets of clustered genes compared with existing methods and identified novel gene pairs that associate with known secondary metabolite genes. We found that variation among sets of BGCs in individual genomes is due to nonoverlapping BGC combinations and that several BGCs have biased ecological distributions, consistent with niche-specific selection. We observed that total BGC diversity scales linearly with increasing repertoire size, suggesting that secondary metabolites have little structural redundancy in individual fungi. We project that there is substantial unsampled BGC diversity across specific families of Dothideomycetes, which will provide a roadmap for future sampling efforts. Our approach and findings lend new insight into how BGC diversity is generated and maintained across an entire fungal taxonomic class.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Model-ready benchmarks for NPP, ANPP, litter fluxes, and recruitment into the 1 cm dbh size class

The intended use of this dataset is to serve as an observational benchmark to evaluate model predictions of NPP, ANPP, litter fluxes, and recruitment at Barro Colorado Island, Panama. This dataset contains four CSV files and one text file. “Benchmarks-NPP-ANPP-R-L.csv” provides estimates of annual ecosystem-level reproductive litter flux (R), leaf litter flux (L), aboveground net primary productivity (ANPP), and net primary productivity (NPP) for 61 field plots throughout tropical, temperate, and boreal forest biomes. An additional 499 plots (n = 550) include estimates of just R, L, and R/L. Each row reports a distinct set of estimates for one sampling interval at one plot. “Metadata-Benchmarks-NPP-ANPP-R-L.csv” contains field descriptions for all data fields in “Benchmarks-NPP-ANPP-R-L.csv”. “References-Benchmarks-NPP-ANPP-R-L.txt” contains full references to the original studies used to produce the observations at each plot included in the data. “Benchmarks-Recruitment.csv” provides estimates of species-level recruitment rates into the 1 cm dbh size class at four CTFS-ForestGeo sites using methods that account for unobserved mortality of new recruits between census intervals (Kohyama et al., 2018). “Metadata-Benchmarks-Recruitment.csv” contains field descriptions for all data fields in “Benchmarks-Recruitment.csv”.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Ultrasonic Measurements of Temperature Profile and Heat Fluxes in Coal-Fired Power Plants (Final Report)

Many industrial processes are inaccessible or inhospitable to characterization by traditional temperature measurement methods, such as thermocouples, especially over prolonged exposure to harsh environments. Ultrasound is an established characterization technology with diverse applications ranging from medical imaging to therapies to flaw detection to nondestructive evaluation. Ultrasound may characterize solid materials and components noninvasively as a nondestructive evaluation modality and obtain internal measurements of material properties. For example, the speed of ultrasound propagation changes with Young’s modulus and Poisson’s ratio, which can be found from its measurements. Traditional ultrasonic characterization assumes all material properties remain constant with the position. When this assumption holds, a property of interest may be measured by relating it to the speed of ultrasound propagation (or a speed of sound, SOS) and measuring the SOS by timing the ultrasound propagation through a known distance. However, when a property of interest is spatially distributed, the propagation time depends on the SOS changing with the position along the ultrasound propagation path. The multiple temperature distributions may lead to an identical time of flight (TOF). Temperature is one property that impacts the speed of ultrasound and often cannot be assumed to remain constant with the position. Previously, in the context of temperature, we addressed the challenge of ultrasonic characterization of spatially distributed properties by developing a method for measuring segmental temperature distributions (MSTD). This method divides the ultrasonic propagation into segments bound by echogenic features. These features provide ultrasonic interfaces where some energy is reflected toward the receiving transducer, and the rest continues through the medium. The time-of-flight between the echoes reflected from echogenic features characterizes the spatial distribution in the properties of interest in the corresponding segment of the ultrasonic propagation path. This project demonstrated the application of the MSTD method in industrial conditions of the coal-fired power plant. We implemented the MSTD using metals and alloys waveguides, which may be the existing structure for which the temperature distribution is characterized or purposefully designed waveguides added to the structure by welding or other means specifically to quantify thermal properties using the MSTD method. Previous iterations of the MSTD method used ceramic and cementitious waveguides, which significantly attenuate ultrasound. On the other hand, low attenuation in metallic waveguides creates interactions between echogenic features which compilates the signal analysis in the segmental TOF measurements. We have established the WG design principles that minimize the interferences between trailing and primary echoes and, in some cases, eliminate them. The waveguides in which echoes do not interfere improve the timing accuracy and the robustness of ultrasonic measurements of the spatial distributions in material properties. Our emphasis remained on the estimation of the temperature distributions. We have developed general recommendations for designing ultrasonically segmented waveguides with the reduced influence of trailing echoes. Two of our waveguide designs were tested in the industry. The first waveguide was designed for insertion into a combustion zone of the utility-scale coal-fired power plant boiler. The second design allows the characterization of temperature distribution in the direction normal to the boiler’s water wall, a large heat exchanger converting the chemical energy released during combustion to the steam driving the electrical power generation turbines. These waveguides were designed to operate within a restrictive space of thermally insulated water wall and incorporate densely located echogenic features while combatting the influence of trailing echoes. The project has successfully demonstrated the feasibility of using the developed method for accurate, continuous, and robust temperature measurements in extreme environments of power generation and other industrial processes. It, therefore, has achieved its overarching goal of advancing the technology readiness level of the novel Ultrasound Measurements of Segmental Temperature Distribution (US-MSTD) method for real-time measurements of the temperature distribution and heat fluxes closer to commercial availability, developing a prototype multipoint measurement system, and validating its performance on coal-fired utility boilers. The success of this project was achieved in collaboration with the power generator, Rocky Mountain Power, and set the stage for the transfer of this technology from the laboratory to the industry.

01 COAL, LIGNITE, AND PEAT↗
NASA NTRS1990

Assessing the impact of different satellite retrieval methods on forecast available potential energy

The effects of the inclusion of satellite temperature retrieval data, and of different satellite retrieval methods, on forecasts made with the NASA Goddard Laboratory for Atmospheres (GLA) fourth-order model were investigated using, as the parameter, the available potential energy (APE) in its isentropic form. Calculation of the APE were used to study the differences in the forecast sets both globally and in the Northern Hemisphere during 72-h forecast period. The analysis data sets used for the forecasts included one containing the NESDIS TIROS-N retrievals, the GLA retrievals using the physical inversion method, and a third, which did not contain satellite data, used as a control; two data sets, with and without satellite data, were used for verification. For all three data sets, the Northern Hemisphere values for the total APE showed an increase throughout the forecast period, mostly due to an increase in the zonal component, in contrast to the verification sets, which showed a steady level of total APE.

Whittaker, Linda M.↗
NASA NTRS2004

Development and Evaluation of Fault-Tolerant Flight Control Systems

The research is concerned with developing a new approach to enhancing fault tolerance of flight control systems. The original motivation for fault-tolerant control comes from the need for safe operation of control elements (e.g. actuators) in the event of hardware failures in high reliability systems. One such example is modem space vehicle subjected to actuator/sensor impairments. A major task in flight control is to revise the control policy to balance impairment detectability and to achieve sufficient robustness. This involves careful selection of types and parameters of the controllers and the impairment detecting filters used. It also involves a decision, upon the identification of some failures, on whether and how a control reconfiguration should take place in order to maintain a certain system performance level. In this project new flight dynamic model under uncertain flight conditions is considered, in which the effects of both ramp and jump faults are reflected. Stabilization algorithms based on neural network and adaptive method are derived. The control algorithms are shown to be effective in dealing with uncertain dynamics due to external disturbances and unpredictable faults. The overall strategy is easy to set up and the computation involved is much less as compared with other strategies. Computer simulation software is developed. A serious of simulation studies have been conducted with varying flight conditions.

Song, Yong D.↗
NASA NTRS2005

Accurate Realization of GPS Vertical Global Reference Frame

The goal of this project is to improve our current understanding of GPS error sources associated with estimates of radial velocities at global scales. An improvement in the accuracy of radial global velocities would have a very positive impact on a large number of geophysical studies of current general interest such as global sea-level and climate change, coastal hazards, glacial isostatic adjustment, atmospheric and oceanic loading, glaciology and ice mass variability, tectonic deformation and volcanic inflation, and geoid variability. A set of GPS error sources relevant to this project are those related to the combination of the positions and velocities of a set of globally distributed stations as determined &om the analysis of GPS data, including possible methods of combining and defining terrestrial reference frames. This is were our research activities during this reporting period have concentrated. During this reporting period, we have researched two topics: (1) The effect of errors on the GPS satellite antenna models (or lack thereof) on global GPS vertical position and velocity estimates; (2) The effect of reference W e definition and practice on estimates of the geocenter variations.

Elosegui, Pedro↗
NASA NTRS2005

An Off-Axis Four-Quadrant Phase Mask (FQPM) Coronagraph for Palomar: High-Contrast Near Bright Stars Imager

Direct detection of planets around nearby stars requires the development of high-contrast imaging techniques because of the high difference between their respective fluxes. This led us to test a new coronagraphic approach based on the use of phase mask instead of dark occulting ones. Combined with high-level wavefront correction on an unobscured off-axis section of a large telescope, this method allows imaging very close to the star. Calculations indicate that for a given ground-based on-axis telescope, use of such an off-axis coronagraph provides a near-neighbor detection capability superior to that of a traditional coronagraph utilizing the full telescope aperture. Setting up a laboratory experiment working in near infrared allowed us to demonstrate the principle of the method, and a rejection of 2000:1 has already been achieved.

coronagraphy↗
NASA NTRSDate not supplied

Affordable Development Strategy for NEP Nuclear Systems

One nuclear electric propulsion (NEP) reactor systems under consideration is a hydride moderated thermal spectrum reactor fueled by high assay low enriched uranium (HALEU). While such a reactor is expected to yield the lightest HALEU reactor design, its development challenges grow exponentially with increasing mission demands, most notably power output, specific weight of the overall system (which may require operation at temperatures exceeding 1200 K), service lifetime, and human-rated reliability. Two of the greatest cost drivers are full-powered nuclear demonstrations and extensive material development campaigns, so it is important to consider options that can minimize the need for or complexity of such tasks. This paper discusses a structured framework being developed for assessing how NEP design choices, such as materials selection, neutronic features, and heat-removal technologies, can translate into project risk and how project performance goals can be traded with development cost.Reactors operating at high temperatures often require cutting-edge heat transfer technologies and creep-resistant materials. Use of new materials in high temperature reactors brings additional complication beyond those common to any new space materials development campaign. For example, such materials may not possess necessary neutronic cross-sectional or neutronic irradiation data. Similarly, use of new materials may significantly influence core neutronics; in some extreme cases, neutronic reactivity feed-back of certain new materials can vary during their service life as radiation damage impacts the scattering cross-section. In an affordable development approach, high fidelity modeling and simulation tools are used to identify and characterize potential ‘knees-in-the-curves’ in the relationship that exists between the mission characteristics and the project risk. Of particular significance is use of modern uncertainty management and variance reduction methods to perform gap analyses that feed into phenomena identification and ranking tables (PIRT) commonly used to communicate nuclear readiness levels. Model-based measurements techniques are used to design sub-scale experiments as a substitute to minimize orcompletely eliminate the need for nuclear demonstrations.This paper will describe the approach and present preliminary results. It will lay the groundwork for developing a set of metrics that can be broadly characterized as system nuclear readiness levels and advancement degree of difficulty for nuclear systems. Equally importantly, a goal of this paper is to initiate a dialogue among stakeholders on what is the sufficient level of maturity that is required for launching a demonstration unit.

Dasari V Rao↗
DOE OSTI2026

Estimating Flexibility Envelopes for Residential Customers From Utility Smart Meter Data: Preprint

Demand response from residential customers has significant potential to support power system operations, but accurate flexibility estimation is challenging due to the limited resolution of advanced metering infrastructure (AMI) data. Most utility AMI measurements are recorded at hourly intervals, with only a small portion at higher resolutions, and even fewer households have appliance-level energy usage data. To address this issue, this paper proposes a two-stage long short-term memory (LSTM) framework for estimating household flexibility envelopes from low-resolution AMI data. In the first stage, the heating, ventilating, and air-conditioning (HVAC) load and non-HVAC loads are estimated by using a model trained on a small set of households with appliance-level profiles. These estimated data are then used to compute the upper- and lower-flexibility bounds, which are subsequently down-sampled to lower-resolution data. In the second stage, these flexibility bounds serve as training inputs for another LSTM model, enabling direct prediction of flexibility envelopes for households with only hourly AMI data. This method is validated using Pecan Street data from two different areas, and the results demonstrate its applicability and effectiveness.

24 POWER TRANSMISSION AND DISTRIBUTION↗
NASA NTRS2018

Variability Timescale and Spectral Index of Sgr A* in the Near Infrared: Approximate Bayesian Computation Analysis of the Variability of the Closest Supermassive Black Hole

Sagittarius A* (Sgr A* ) is the variable radio, near-infrared (NIR), and X-ray source associated with accretion onto the Galactic center black hole. We present an analysis of the most comprehensive NIR variability data set of Sgr A* to date: eight 24 hr epochs of continuous monitoring of Sgr A* at 4.5 μm with the IRAC instrument on the Spitzer Space Telescope, 93 epochs of 2.18 μm data from Naos Conica at the Very Large Telescope, and 30 epochs of 2.12 μm data from the NIRC2 camera at the Keck Observatory, in total 94,929 measurements. A new approximate Bayesian computation method for fitting the first-order structure function extracts information beyond current fast Fourier transformation (FFT) methods of power spectral density (PSD) estimation. With a combined fit of the data of all three observatories, the characteristic coherence timescale of Sgr A* is b 243 57 82 t = - + minutes (90% credible interval). The PSD has no detectable features on timescales down to 8.5 minutes (95% credible level), which is the ISCO orbital frequency for a dimensionless spin parameter a = 0.92. One light curve measured simultaneously at 2.12 and 4.5 μm during a low flux-density phase gave a spectral index αs = 1.6 ± 0.1 (F µ n s n -a ). This value implies that the Sgr A* NIR color becomes bluer during higher flux-density phases. The probability densities of flux densities of the combined data sets are best fit by log-normal distributions. Based on these distributions, the Sgr A* spectral energy distribution is consistent with synchrotron radiation from a nonthermal electron population from below 20 GHz through the NIR.

accretion↗
NASA NTRS2009

Modifications to the NASA SP-8072 Distributed Source Method II for Ares I Lift-off Environment Predictions

Lift-off acoustic environments for NASA's Ares I - Crew Launch Vehicle are predicted using the second source distribution methodology described in the NASA SP-8072. Three modifications made to the model include a shorter core length approximation, a core termination procedure upon plume deflection, and a new set of directivity indices measured from static test firings of the Reusable Solid Rocket Motor (RSRM). The modified sound pressure level predictions increased more than 5 dB overall, and the peak levels shifted two third-octave bands higher in frequency.

Haynes, Jared↗
DOE OSTI2022

Photovoltaic-assisted heat pump water heater system and method

A solar power system has a photovoltaic module that supplies electrical current derived from sunlight to a heater system of a hot water tank. The heater system uses the electrical energy from the photovoltaic module, and optionally also from a local power grid, to heat water up to a selected maximum stored hot water temperature. Control circuitry senses when the level of electrical power is below a threshold solar-power level, and in response sets the stored hot water temperature for the heater system to a first lower temperature value. The control circuitry also senses when the level of electrical power is above the threshold solar-power level, an in response sets the stored hot water temperature for the heater system to a second elevated temperature value higher than the lower temperature, making advantageous use of solar power when available. A mixing unit adds cold water to set the dispensed water temperature.

14 SOLAR ENERGY↗
DOE OSTI2025

Low-lying states and total internal partition sums of CH

The electronic structure and spin-orbit states of the CH radical have been systematically investigated using multi-reference configuration interaction (MRCI) and single-reference coupled-cluster (CC) methods. These calculations were performed in conjunction with large correlation-consistent basis sets of quadruple-, quintuple-, and sextuple-ζ quality. To achieve high accuracy, electronic energies for all states were extrapolated to the complete basis set (CBS) limit, enabling the detailed construction of potential energy curves and determination of reliable spectroscopic constants. Spin-orbit coupling effects were explicitly incorporated, and vibrational energy levels were computed via Numerov analysis. Furthermore, the resulting values exhibit good to excellent agreement with available experimental data. Dipole moment and transition dipole moment curves were evaluated to assess the opacity characteristics of CH, revealing that transitions such as Χ 2 Π (u′′ = 0) → Α 2 Δ (u′ = 0), Χ 2 Π (u′′ = 0) → Β 2 Σ − (u′ = 0), Χ 2 Π (u′′ = 0) → C 2 Σ + (u′ = 0), and Χ 2 Π (u′′ = 0) → D 2 Σ + (u′ = 3) are particularly probable. Finally, the total internal partition function sum (TIPS) of CH was computed over a broad temperature range (10–30,000 K) based on our high-accuracy ab initio results.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Non-local contribution from small scales in galaxy–galaxy lensing: comparison of mitigation schemes

ABSTRACT Recent cosmological analyses with large-scale structure and weak lensing measurements, usually referred to as 3 × 2pt, had to discard a lot of signal to noise from small scales due to our inability to accurately model non-linearities and baryonic effects. Galaxy–galaxy lensing, or the position–shear correlation between lens and source galaxies, is one of the three two-point correlation functions that are included in such analyses, usually estimated with the mean tangential shear. However, tangential shear measurements at a given angular scale θ or physical scale R carry information from all scales below that, forcing the scale cuts applied in real data to be significantly larger than the scale at which theoretical uncertainties become problematic. Recently, there have been a few independent efforts that aim to mitigate the non-locality of the galaxy–galaxy lensing signal. Here, we perform a comparison of the different methods, including the Y-transformation, the point-mass marginalization methodology, and the annular differential surface density statistic. We do the comparison at the cosmological constraints level in a combined galaxy clustering and galaxy–galaxy lensing analysis. We find that all the estimators yield equivalent cosmological results assuming a simulated Rubin Observatory Legacy Survey of Space and Time (LSST) Year 1 like set-up and also when applied to DES Y3 data. With the LSST Y1 set-up, we find that the mitigation schemes yield ∼1.3 times more constraining S8 results than applying larger scale cuts without using any mitigation scheme.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1977

Land use/land cover mapping (1:25000) of Taiwan, Republic of China by automated multispectral interpretation of LANDSAT imagery

Three methods were tested for collection of the training sets needed to establish the spectral signatures of the land uses/land covers sought due to the difficulties of retrospective collection of representative ground control data. Computer preprocessing techniques applied to the digital images to improve the final classification results were geometric corrections, spectral band or image ratioing and statistical cleaning of the representative training sets. A minimal level of statistical verification was made based upon the comparisons between the airphoto estimates and the classification results. The verifications provided a further support to the selection of MSS band 5 and 7. It also indicated that the maximum likelihood ratioing technique can achieve more agreeable classification results with the airphoto estimates than the stepwise discriminant analysis.

Sung, Q. C.↗
NASA NTRS1985

Variation in efficiency of parallel algorithms

The present study has the objective to investigate some iterative parallel-processor linear equation solving algorithms with respect to efficiency for analyses of typical linear engineering systems. Attention is given to a set of n linear equations, Ku = p, where K = an n x n positive definite, sparsely populated, symmetric matrix, u = an n x 1 vector of unknown responses, and p = an n x 1 vector of prescribed constants. This study is concerned with a hybrid method in which iteration is used to solve the problem, while a direct method is used on the local processor level. Variations in the efficiency of parallel algorithms are explored. Measures of the efficiency are based on computer experiments regarding the algorithms. For all the algorithms, the wall clock time is found to decrease as the number of processors increases.

Hayashi, A.↗
NASA NTRS1993

Earth imaging results from Galileo's second encounter

The recent flyby of the Galileo spacecraft en route to Jupiter contributes a unique perspective to our view of our home planet. Imaging activities conducted during the second Earth encounter provide an important opportunity to assess new methods and approaches on familiar territory. These include unique multispectral observations, low light-level imaging (searches for aurorae, lightning and artificial lights on the nightside) and experiments with multiple exposure times to extend the effective radiometric resolution and dynamic range of the camera system. Galileo imaging data has the potential to make important contributions to terrestrial remote sensing. This is because the particular set of filters included in the Solid State Imaging system are not presently incorporated in any currently operating Earth-orbiting sensor system. The visible/near-infrared bandpasses of the SSI filters are well suited to remote sensing of geological, glaciological, botanical, and meteorological phenomena. Data from this and the previous Earth encounter may provide an extremely valuable reference point in time for comparison with similar data expected from EOS or other systems in the future, contributing directly to our knowledge of global change. The highest resolution imaging (0.2 km/pixel) during the December, 1992 encounter occurred over the central Andes; a five filter mosaic of visible and near infrared bands displays the remarkable spectral heterogeneity of this geologically diverse region. As Galileo departed the Earth, cooperative imaging with the Near Infrared Mapping Spectrometer (NIMS) instrument targeted Antarctica, Australia, and Indonesia at 1.0 to 2.5 km/pixel resolutions in the early morning local times near the terminator. The Antarctic data are of particular interest, potentially allowing ice grain size mapping using the 889 and 968 nm filters and providing an important means of calibrating the technique for application to the Galilean satellites. As the spacecraft receded further, regional scale imaging provided data which, along with data from the previous encounter, will enable the production of global multispectral mosaics of Earth in each of the SSI filters.

Greenberg, R.↗