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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Effective many-body interactions in reduced-dimensionality spaces through neural network models

Accurately describing properties of challenging problems in physical sciences often requires complex mathematical models that are unmanageable to tackle head on. Therefore, developing reduced-dimensionality representations that encapsulate complex correlation effects in many-body systems is crucial to advance the understanding of these complicated problems. However, a numerical evaluation of these predictive models can still be associated with a significant computational overhead. To address this challenge, in this paper we discuss a combined framework that integrates recent advances in the development of active-space representations of coupled cluster (CC) downfolded Hamiltonians with neural network approaches. The primary objective of this effort is to train neural networks to eliminate the computationally expensive steps required for evaluating hundreds or thousands of Hugenholtz diagrams, which correspond to multidimensional tensor contractions necessary for evaluating a many-body form of downfolded effective Hamiltonians. Using small molecular systems (the H 2 O and HF molecules) as examples, we demonstrate that training neural networks employing effective Hamiltonians for a few nuclear geometries of molecules can accurately interpolate or extrapolate their forms to other geometrical configurations characterized by different intensities of correlation effects. We also discuss differences between effective interactions that define CC downfolded Hamiltonians with those of bare Hamiltonians defined by Coulomb interactions in the active spaces. Published by the American Physical Society 2024

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Quantitative infrared spectroscopy of aerosols: Mie theory modeling with experimental validation

Infrared spectroscopy is a well-established method for identifying solid, liquid, and gas-phase chemicals. Accurate infrared spectroscopic analysis requires reference libraries where library endmembers reflect all optical phenomena contributing to the observed spectra. Traditional spectral libraries most often contain molecular-based absorption spectra, but these do not account for the complex scattering effects that become significant when measuring aerosols. In this work, we combine the laboratory-derived, wavelength-dependent complex optical vectors ( n / k ) of liquid dioctyl sebacate (DOS) with Mie scattering theory and the Beer–Lambert law to generate synthetic infrared transmission spectra of aerosolized DOS. Additionally, we record experimental infrared transmission spectra using an FTIR spectrometer coupled to a simple aerosol chamber filled with a quantified number size distribution of aerosolized DOS. The modeled and measured spectra show strong agreement, with Mie scattering effects clearly altering the overall spectral shape as well as the positions and profiles of absorption features. The results demonstrate that synthetic spectra generated from n / k values can reliably capture aerosol-specific spectral behavior and thus serve as a foundation for building scalable, physics-based aerosol reference libraries to enable infrared spectroscopic detection of aerosols.

Salcido, Jessica M. O. [Pacific Northwest National↗
DOE OSTI2021

From weak antilocalization to Kondo scattering in a magnetic complex oxide interface

Quantum corrections to electrical resistance can serve as sensitive probes of the magnetic landscape of a material. For example, interference between time-reversed electron paths gives rise to weak localization effects, which can provide information about the coupling between spins and orbital motion, while the Kondo effect is sensitive to the presence of spin impurities. In this work, we use low-temperature magnetotransport measurements to reveal a gradual transition from weak antilocalization (WAL) to Kondo scattering in the quasi-two-dimensional electron gas formed at the interface between SrTiO 3 and the Mott insulator NdTiO 3 . This transition occurs as the thickness of the NdTiO 3 layer is increased. Analysis of the Kondo scattering and WAL points to the presence of atomic-scale magnetic impurities coexisting with nanoscale magnetic regions that affect transport via a strong magnetic exchange interaction. This leads to distinct magnetoresistance behaviors that can serve as a sensitive probe of magnetic properties in two dimensions.

36 MATERIALS SCIENCE↗
NASA NTRS1994

What to Do Until the Money Runs Out: A Refinement Framework for Cognitive Engineering in the Real World

A case study is presented to illustrate some of the problems of applying cognitive science to complex human-machine systems. Disregard for facts about human cognition often undermines the safety, reliability, and cost-effectiveness of complex systems. Yet single-point methods (for example, better user-interface design), whether rooted in computer science or in experimental psychology, fall far short of addressing systems-level problems in a timely way using realistic resources. A model-based methodology is proposed for organizing and prioritizing the cognitive engineering effort, focusing appropriate expertise on major problems first, then moving to more sophisticated refinements if time and resources permit. This case study is based on a collaborative effort between the Human Factors Division at NASA-Ames and the Spaceborne Imaging Radar SIR-C/X-Band Synthetic Aperture Radar (SIR-C/X-SAR) Project at the Jet Propulsion Laboratory (JPL), California institute of Technology. The first SIR-C/X-SAR Shuttle mission flew successfully in April, 1994. A series of such missions is planned to provide radar data to study Earth's ecosystems, climatic and geological processes, hydrologic cycle, and ocean circulation. In addition to JPL and NASA personnel, the SIR-C/X-SAR operations team included Scientists and engineers from the German and Italian space agencies.

Shafto, Michael G.↗
NASA NTRS2015

Circadian Effects on Simple Components of Complex Task Performance

The goal of this study was to advance understanding and prediction of the impact of circadian rhythm on aspects of complex task performance during unexpected automation failures, and subsequent fault management. Participants trained on two tasks: a process control simulation, featuring automated support; and a multi-tasking platform. Participants then completed one task in a very early morning (circadian night) session, and the other during a late afternoon (circadian day) session. Small effects of time of day were seen on simple components of task performance, but impacts on more demanding components, such as those that occur following an automation failure, were muted relative to previous studies where circadian rhythm was compounded with sleep deprivation and fatigue. Circadian low participants engaged in compensatory strategies, rather than passively monitoring the automation. The findings and implications are discussed in the context of a model that includes the effects of sleep and fatigue factors.

circadian effects↗
DOE OSTI2025

The effectiveness of TRIS and ammonium buffers in glass dissolution studies: a comparative analysis

Abstract Selecting appropriate buffers is crucial for evaluating the chemical durability of glass under controlled conditions such as in the EPA 1313 test designed to measure elemental release as a function of pH. The efficacy of two alkali-metal free buffers, TRIS (NH 2 C(CH 2 OH) 3 ) and ammonium chloride—ammonia (NH 3 /NH 4 Cl), was investigated during EPA 1313 testing of a simulated Hanford low-activity waste borosilicate glass in the alkaline regime (pH 8.5–10.5) at varying temperatures (RT, 40 °C, and 60 °C). While both buffers maintained the desired pH at room temperature, and up to 40 °C, the effectiveness of TRIS decreased at elevated temperatures, particularly at pH 10.5. Although 11 B NMR showed evidence of TRIS-B complexation, its effect on the rate of elemental release was found to be negligible under the test conditions. With ammonium buffer, the release of alkali cations was slightly elevated when compared to the same conditions with TRIS at early time points.

36 MATERIALS SCIENCE↗
NASA NTRS1998

Fuzzy Adaptive Control for Intelligent Autonomous Space Exploration Problems

The principal objective of the research reported here is the re-design, analysis and optimization of our newly developed neural network fuzzy adaptive controller model for complex processes capable of learning fuzzy control rules using process data and improving its control through on-line adaption. The learned improvement is according to a performance objective function that provides evaluative feedback; this performance objective is broadly defined to meet long-range goals over time. Although fuzzy control had proven effective for complex, nonlinear, imprecisely-defined processes for which standard models and controls are either inefficient, impractical or cannot be derived, the state of the art prior to our work showed that procedures for deriving fuzzy control, however, were mostly ad hoc heuristics. The learning ability of neural networks was exploited to systematically derive fuzzy control and permit on-line adaption and in the process optimize control. The operation of neural networks integrates very naturally with fuzzy logic. The neural networks which were designed and tested using simulation software and simulated data, followed by realistic industrial data were reconfigured for application on several platforms as well as for the employment of improved algorithms. The statistical procedures of the learning process were investigated and evaluated with standard statistical procedures (such as ANOVA, graphical analysis of residuals, etc.). The computational advantage of dynamic programming-like methods of optimal control was used to permit on-line fuzzy adaptive control. Tests for the consistency, completeness and interaction of the control rules were applied. Comparisons to other methods and controllers were made so as to identify the major advantages of the resulting controller model. Several specific modifications and extensions were made to the original controller. Additional modifications and explorations have been proposed for further study. Some of these are in progress in our laboratory while others await additional support. All of these enhancements will improve the attractiveness of the controller as an effective tool for the on line control of an array of complex process environments.

Esogbue, Augustine O.↗
NASA NTRS1984

Measurements of the thermal plasma environment of the Space Shuttle

The paper presents some initial results on measurements of the thermal plasma environment obtained by a spherical retarding potential analyzer and a Langmuir probe flown on (STS-3) as part of the NASA Office of Space Science-1 payload in March 1982. One of the major effects observed is a higher degree of turbulence in the ambient plasma compared to what is observed from similar instruments flown on unmanned satellites. In addition we see the temperature of the thermal electrons elevated to values of 4000-5000 K. Associated with elevated electron temperatures are regions of enhanced plasma density resulting from the appearance of high densities of molecular ions. The thermal plasma data also show clear effects of an induced V x B.L potential at the location of the probes which matches that produced by an L vector linking the probes to the engine nozzles; thereby establishing the prime return current location on the Orbiter. The final observations discussed are the pronounced and complex wake effects resulting both from the main structure of the Orbiter and from the complex shapes of appendages attached to the Orbiter.

Raitt, W. J.↗
DOE OSTI2021

Resonant and random excitations on the proton beam in the Large Hadron Collider for active halo control with pulsed hollow electron lenses

We present the results of numerical simulations and experimental studies about the effects of resonant and random excitations on proton losses, emittances, and beam distributions in the Large Hadron Collider (LHC). In addition to shedding light on complex nonlinear effects, these studies are applied to the design of hollow electron lenses (HEL) for active beam halo control. In the High-Luminosity Large Hadron Collider (HL-LHC), a considerable amount of energy will be stored in the beam tails. To control and clean the beam halo, the installation of two hollow electron lenses, one per beam, is being considered. In standard electron-lens operation, a proton bunch sees the same electron current at every revolution. Pulsed electron beam operation (i.e., different currents for different turns) is also considered, because it can widen the range of achievable halo removal rates. For an axially symmetric electron beam, only protons in the halo are excited. If a residual field is present at the location of the beam core, these particles are exposed to time-dependent transverse kicks and to noise. We discuss the numerical simulations and the experiments conducted in 2016 and 2017 at injection energy in the LHC. The excitation patterns were generated by the transverse feedback and damping system, which acted as a flexible source of dipole kicks. Proton beam losses, emittances, and transverse distributions were recorded as a function of excitation patterns and strengths. The resonant excitations induced rich dynamical effects and nontrivial changes of the beam distributions, which, to our knowledge, have not previously been observed and studied in this detail. We conclude with a discussion of the tolerable and achievable residual fields and proposals for further studies.

43 PARTICLE ACCELERATORS↗
NASA NTRSDate not supplied

Regional Variations in the Diurnal Cycle of Tropical Precipitation as Represented by IMERG, ERA5, and Spaceborne Ku Radar

The diurnal cycle of precipitation is highly regional and is typically a product of multiple competing effects that can be highly localized. The diurnal cycle in high precipitation regions such as the Amazon and the Maritime Continent are of particular interest, especially due to the complex coastal effects which take place over the Maritime Continent. The high spatial and temporal resolution provided by the Integrated Multi-satellitE Retrievals for Global Precipitation Measurement (GPM) mission (IMERG) dataset, is used in this study to examine the fine-scale features of the diurnal cycle in these regions. Using an 18-year (2000 – 2018) record of IMERG precipitation observations, diurnal and semidiurnal phase and amplitude are calculated using a fast Fourier transform (FFT) method on precipitation averaged for each half-hour of the day at 0.1°x0.1° spatial resolution. We first introduce an objective method of identifying locations where the diurnal signals are robust and strong. Clear patterns of precipitation phase propagation with distance from shore are shown over both regions, with the diurnal phase and amplitude exhibiting a strong dependence on the distance from the coastline. Semidiurnal cycles are generally weaker than the diurnal cycle except in some isolated locations. Similar analysis is also conducted on the ERA5 reanalysis data in order to evaluate the model’s representation of the precipitation diurnal cycle. The model captures the broad scale patterns of diurnal variability but does not capture all the fine scale patterns nor the exact timing that is observed by IMERG. Comparisons are also made to a long record Ku radar dataset created by combining Tropical Rainfall Measuring Mission (TRMM) and GPM observations, thus providing an additional point of comparison for the timing of the ERA5 precipitation peak, since the timing precipitation can be different, even in between observational datasets.

L J Hayden↗
DOE OSTI2026

Reduced‐Order Modeling of Energetic Materials Using Physics‐Aware Recurrent Convolutional Neural Networks in a Latent Space (LatentPARC)

Physics-aware deep learning (PADL) has gained popularity for use in spatiotemporal dynamics simulations, such as those in computational modeling of energetic materials (EM). We show that the challenge PADL methods face while learning complex field evolution problems can be simplified and accelerated by decoupling it into two tasks: learning complex geometric features in evolving fields and modeling dynamics over these features in a lower-dimensional feature space. We build upon our previous work on physics-aware recurrent convolutional neural networks (PARC). PARC embeds knowledge of underlying physics into its neural network architecture for more robust and accurate prediction of evolving physical fields. PARC was shown to effectively learn complex nonlinear features such as the formation of hotspots and coupled shock fronts in various initiation scenarios of EMs, as a function of microstructures, serving effectively as a microstructure-aware burn model. Here, we further accelerate PARC and reduce its computational cost by projecting the original dynamics onto a lower-dimensional invariant manifold, or “latent space.” The projected latent representation encodes the complex geometry of evolving fields (e.g., temperature and pressure) in a set of data-driven features. The reduced dimension of this latent space allows us to learn the dynamics during the initiation of EM with a lighter and more efficient model. We observe a significant decrease in training and inference time while maintaining results comparable to PARC at inference. This work takes steps towards enabling rapid prediction of EM thermomechanics at larger scales and characterization of EM structure–property–performance linkages at a full application scale.

Mathematics and Computing↗
NASA NTRS2015

Unsteady Three-Dimensional Simulation of a Shear Coaxial GO2/GH2 Rocket Injector with RANS and Hybrid-RAN-LES/DES Using Flamelet Models

Historically, the analysis and design of liquid rocket engines (LREs) has relied on full‐scale testing and one‐dimensional empirical tools. The testing is extremely expensive and the one‐dimensional tools are not designed to capture the highly complex, and multi‐dimensional features that are inherent to LREs. Recent advances in computational fluid dynamics (CFD) tools have made it possible to predict liquid rocket engine performance, stability, to assess the effect of complex flow features, and to evaluate injector‐driven thermal environments, to mitigate the cost of testing. Extensive efforts to verify and validate these CFD tools have been conducted, to provide confidence for using them during the design cycle. Previous validation efforts have documented comparisons of predicted heat flux thermal environments with test data for a single element gaseous oxygen (GO2) and gaseous hydrogen (GH2) injector. The most notable validation effort was a comprehensive validation effort conducted by Tucker et al. [1], in which a number of different groups modeled a GO2/GH2 single element configuration by Pal et al [2]. The tools used for this validation comparison employed a range of algorithms, from both steady and unsteady Reynolds Averaged Navier‐Stokes (U/RANS) calculations, large‐eddy simulations (LES), detached eddy simulations (DES), and various combinations. A more recent effort by Thakur et al. [3] focused on using a state‐of‐the‐art CFD simulation tool, Loci/STREAM, on a two‐dimensional grid. Loci/STREAM was chosen because it has a unique, very efficient flamelet parameterization of combustion reactions that are too computationally expensive to simulate with conventional finite‐rate chemistry calculations. The current effort focuses on further advancement of validation efforts, again using the Loci/STREAM tool with the flamelet parameterization, but this time with a three‐dimensional grid. Comparisons to the Pal et al. heat flux data will be made for both RANS and Hybrid RANSLES/ Detached Eddy simulations (DES). Computation costs will be reported, along with comparison of accuracy and cost to much less expensive two‐dimensional RANS simulations of the same geometry.

Westra, Doug G.↗
DOE OSTI2023

Urbanization effects on the spatial patterns of spring vegetation phenology depend on the climatic background

Cities have been considered ideal surrogates for evaluating ecological responses to climate warming. Although research has revealed that the urban heat island effect is not the only determinant that drives the rural-urban difference in spring phenology, limited attempts further explore the effect of complex interactions between urbanization and climates on the start of the season (SOS). Here, we employed the percentage of impervious surface area as an indicator of urbanization levels, incorporating the urban heat island (UHI) effect and climates to decipher the multiple effects on the temporal shift in SOS. Our results suggest that urbanization, the UHI effect, and climates jointly drive the phenological timing in cities. Further, the SOS is highly linearly correlated with urbanization levels and UHI effects (p<0.001) in the zones with warm and humid climates, whereas relatively warmer, cooler, or arid climates break down the linearity. Geographically, the SOS is north-south symmetrical for the rural-urban ecosystem at the national scale, which initiates at the mid-latitudes (around 30 °N, 67.58 DOY ± 2.23 days) first and then towards the low (around 20 °N, 105.25 DOY ± 1.31 days) and high-latitudes (45 °N, 123.01 DOY ± 1.45 days). Chilling accumulation and spring temperature jointly contribute to this phenomenon. As the UHI effect is similar to the projected global warming in the future, understanding the phenological responses to urbanization in various climates is insightful for evaluating the impact of future warming on plants' phenological behavior in the global ecosystem.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Machine Learning-Accelerated First-Principles Molecular Dynamics Explains Anomalous Lattice Thermal Expansion in BaZr 0.78 Y 0.22 O 3-δ

Fuel cells are a vital clean energy technology that converts chemical energy directly into electricity with high efficiency, making them a cornerstone of a sustainable energy future. Herein we investigate the thermal and chemical lattice expansion behavior of hydrated BaZr 0.78 Y 0.22 O 3-δ using machine learning-accelerated ab initio molecular dynamics simulations. Here, our results reproduce the experimentally observed non-monotonic and anomalous temperature dependence of lattice expansion, which we attribute to the competing effects of thermal expansion and dehydration—two mechanisms that influence the lattice expansion in opposite directions. The importance of this work lies in its detailed demonstration of how advanced computational techniques can accurately capture complex environmental effects, providing a valuable framework for modeling similar phenomena in a variety of material systems and applications.

Proton conducting fuel cell↗
NASA NTRS2011

OVERFLOW Validation for Predicting Plume Impingement of Underexpanded Axisymmetric Jets onto Angled Flat Plates

This report documents how OVERFLOW, a computational fluid dynamics code, predicts plume impingement of underexpanded axisymmetric jets onto both perpendicular and inclined flat plates. The effects of the plume impinging on a range of plate inclinations varying from 90deg to 30deg are investigated and compared to the experimental results in Reference 1 and 2. The flow fields are extremely complex due to the interaction between the shock waves from the free jet and those deflected by the plate. Additionally, complex mixing effects create very intricate structures in the flow. The experimental data is very limited, so these validation studies will focus only on cold plume impingement on flat and inclined plates. This validation study will help quantify the error in the OVERFLOW simulation when applied to stage separation scenarios.

Lee, Henry C.↗
DOE OSTI2022

Visible-Light-Driven, Iridium-Catalyzed Hydrogen Atom Transfer: Mechanistic Studies, Identification of Intermediates, and Catalyst Improvements

The harvesting of visible light is a powerful strategy for the synthesis of weak chemical bonds involving hydrogen that are below the thermodynamic threshold for spontaneous H 2 evolution. Piano-stool iridium hydride complexes are effective for the bluelight- driven hydrogenation of organic substrates and contrathermodynamic dearomative isomerization. In this work, a combination of spectroscopic measurements, isotopic labeling, structure–reactivity relationships, and computational studies has been used to explore the mechanism of these stoichiometric and catalytic reactions. Photophysical measurements on the iridium hydride catalysts demonstrated the generation of long-lived excited states with principally metal-to-ligand charge transfer (MLCT) character. Transient absorption spectroscopic studies with a representative substrate, anthracene revealed a diffusion-controlled dynamic quenching of the MLCT state. The triplet state of anthracene was detected immediately after the quenching events, suggesting that triplet–triplet energy transfer initiated the photocatalytic process. The key role of triplet anthracene on the post-energy transfer step was further demonstrated by employing photocatalytic hydrogenation with a triplet photosensitizer and a HAT agent, hydroquinone. DFT calculations support a concerted hydrogen atom transfer mechanism in lieu of stepwise electron/proton or proton/electron transfer pathways. Kinetic monitoring of the deactivation channel established an inverse kinetic isotope effect, supporting reversible C(sp 2 )–H reductive coupling followed by rate-limiting ligand dissociation. Mechanistic insights enabled design of a piano-stool iridium hydride catalyst with a rationally modified supporting ligand that exhibited improved photostability under blue light irradiation. The complex also provided improved catalytic performance toward photoinduced hydrogenation with H 2 and contra-thermodynamic isomerization.

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

rNets: a standalone package to visualize reaction networks

In the study of chemical processes, visualizing reaction networks is pivotal for identifying crucial compounds and transformations. Traditional methods, such as network schematics and reaction path linear plots, often struggle to effectively represent complex reaction networks due to their size and intricate connectivity. Alternatives capable of leading with complexity include graph methods, but they are not user-friendly, lacking simplicity and modularity, which hinders their integration with widely-used research software. This work introduces rNets an innovative tool designed for the efficient visualization of reaction networks with a user-friendly interface, modularity, and seamless integration with existing software packages. The effectiveness of rNets is demonstrated through its application in analyzing three catalytic reactions, showcasing its potential to significantly enhance research both in homogeneous and heterogeneous catalysis fields. This tool not only simplifies the visualization process but also opens new avenues for exploring complex reaction networks in diverse research contexts.

Pablo-García, Sergio↗
NASA NTRSDate not supplied

Lidar and UAS Measurements of Winds for the NASA Advanced Air Mobility Mission

The envisioned future of Advanced Air Mobility involves low-altitude operation of a new class of air vehicles. The low altitudes of the flight paths would have these vehicles spending most of their operation in conditions where unpredictable wind and turbulence effects may occur. Wind measurements will hence be critical to ensure safe and efficient operations for AAM. Such wind measurement could be used as a monitoring system for warning of hazardous wind events, as data input to forecasting models, or as a research tool to understand wind effects in complex environments. To meet this need NASA is evaluating wind sensing technologies with a capability to probe the atmospheric boundary layer. Doppler lidar is a leading candidate ground-based sensor, as shown by the decades-long history of being an effective tool for many wind studies. However, there is a need to re-assess the Doppler wind lidars for the AAM application which involves evaluating wind effects as vehicles operate in and out of vertiports, notably regarding spatial resolution. Meeting the needs for spatial resolution may involve the use of dual-Doppler techniques, rather than just single Doppler lidar. The study was furthermore motivated by looking toward the future of AAM, in which the air vehicles involved can also provide wind measurements. Airborne wind measurements, obtained directly from vehicle-mounted anemometers or indirectly from vehicle navigation data, offer a means to compare remotely sensed wind lidar with in-situ measurements. The following sections report on results of wind measurements obtained using lidar and the small uninhabited aircraft systems (sUAS’s) operating in the same volume of air.

Adam Medina↗