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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 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
NASA NTRS2010

Reconstituted Three-Dimensional Interactive Imaging

A method combines two-dimensional images, enhancing the images as well as rendering a 3D, enhanced, interactive computer image or visual model. Any advanced compiler can be used in conjunction with any graphics library package for this method, which is intended to take digitized images and virtually stack them so that they can be interactively viewed as a set of slices. This innovation can take multiple image sources (film or digital) and create a "transparent" image with higher densities in the image being less transparent. The images are then stacked such that an apparent 3D object is created in virtual space for interactive review of the set of images. This innovation can be used with any application where 3D images are taken as slices of a larger object. These could include machines, materials for inspection, geological objects, or human scanning. Illuminous values were stacked into planes with different transparency levels of tissues. These transparency levels can use multiple energy levels, such as density of CT scans or radioactive density. A desktop computer with enough video memory to produce the image is capable of this work. The memory changes with the size and resolution of the desired images to be stacked and viewed.

Hamilton, Joseph↗
NASA NTRS1992

Observations of the Large Magellanic Cloud in high-energy gamma rays

The LMC provides a valuable site to study gamma-ray production, intensity, and distribution in an external galaxy. Using 4 weeks of data from the Energetic Gamma Ray Experiment Telescope (EGRET) aboard the Compton Gamma Ray Observatory, high-energy gamma-ray emission was detected for the first time from the LMC region. These gamma rays are believed to be produced primarily through the interaction of cosmic rays with interstellar matter. Hence, combined with a knowledge of the interstellar matter distribution, they can provide a direct measure of the cosmic-ray density in an external galaxy. The results obtained from EGRET observations indicate that the level of cosmic rays in the LMC is comparable to that in our Galaxy. The integrated flux above 100 MeV is (1.9 +/- 0.4) x 10 exp -7 photons/(sq cm s). The measured flux suggests a cosmic-ray density level consistent with that expected from a quasi-stable equilibrium model. This is the first detection of a normal galaxy outside the Milky Way in high-energy gamma rays.

Sreekumar, P.↗
DOE OSTI2023

G 0 W 0 Ionization Potentials of First-Row Transition Metal Aqua Ions

Here, we report computations of the vertical ionization potentials within the GW approximation of the near-complete series of first-row transition metal (V–Cu) aqua ions in their most common oxidation states, i.e., V 3+ , Cr 3+ , Cr 2+ , Mn 2+ , Fe 3+ , Fe 2+ , Co 2+ , Ni 2+ , and Cu 2+ . The d-orbital occupancy of these systems spans a broad range from d 2 to d 9 . All of the structures were first optimized at the density functional theory level using a large cluster of explicit water molecules that are embedded in a continuum solvation model. Vertical ionization potentials were computed with the one-shot G 0 W 0 approach on a range of transition metal ion clusters (6, 18, 40, and 60 explicit water molecules), wherein the convergence with respect to the basis set size was evaluated using the systems with 40 water molecules. We assess the results using three different density functional approximations as starting points for the vertical ionization potential calculations, namely, G 0 W 0 @PBE, G 0 W 0 @PBE0, and G 0 W 0 @r 2 SCAN. While the predicted ground-state structures are similar to all three exchange-correlation functionals, the vertical ionization potentials were in closer agreement with experiment when using the G 0 W 0 @PBE0 and G 0 W 0 @r 2 SCAN approaches, with the r 2 SCAN-based calculations being significantly less expensive. Computed bond distances and vertical ionization potentials for all structures are in good agreement with available experimental data.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1974

Interstellar carbon I lines in zeta Ophiuchi

With two f-values of C I lines obtained from the spectra of zeta Pup and gamma(2) Vel, it is shown that the interstellar C I spectrum in zeta Oph obeys an optical-depth relation similar to that for Na I, and the relative strengths of 19 multiplets are determined from this relation. The dominant processes which excite neutral carbon are used to calculate populations of the fine-structure levels as functions of the density of H nuclei and the temperature, and evidence is found that the C I lines are formed in the dense cloud in front of zeta Oph at a heliocentric velocity of -14.4 km/s. It is noted that the observed column-density ratios of the neutral carbon fine-structure levels lead to a total H nuclei density of about 220 to 660 per cu cm, while the electron density and observed C(+) abundance indicate a value of 10,000 per cu cm, with a 0.05 pc thick gas layer.

De Boer, K. S.↗
DOE OSTI2020

Development of neural network force fields for corrosion studies

To fully understand the chemistry and physics of corrosion, novel methods of simulation must be developed. One approach is designing machine learning (ML) algorithms integrated with density functional theory to develop adaptive force fields to gain insight into corrosion behavior namely at the surface of metal oxides. Current methods of modeling corrosion are slow due to the computational cost of resolving both reaction mechanics and mass transport processes. Machine learning methods can be implemented to obtain structure-activity relationships at both the molecular and bulk scale while still retaining the accuracy of density functional theory (DFT) and significantly decreasing the time needed for simulations of complex chemical processes in the various environments of corrosion. Multiscale models are needed for corrosion studies to fully understand its processes not only at the atomic length scale (chemical bonding, energies, and forces), but also at the nano and meso length scales (solid-state physics and material science processes). Current methods of study include DFT, molecular dynamics, and Monte Carlo. The limitation of DFT is that only a small number of atoms or molecules can be simulated at that level of theory. Density functional theory is used to study the electronic structure of atoms and molecules, and calculate the force component of each atom. However, these calculations are limited to about 1000 atoms. Custom periodic boundary conditions (PBC) can be used to describe the various environments and defects that affect the atomic forces to produce a large data set from which a training set can be derived. Machine learning can be utilized to overcome the barrier of modeling macroscopic and multi-scale processes from ab initio calculations through the development of adaptive force fields. Local environments determine the atomic forces of a given system, therefore adaptive force fields must be created to produce reliable quantum mechanical calculations. This can be achieved by developing a learning algorithm that uses the mapped atomic forces or fingerprint as an input to produce energies and magnetic moments as output. A systematic approach was used to begin to build a data set in order to accurately describe the atomic forces in various environments. In Figure 4 below, a simple PBC cell of Fe{sub 2}O{sub 3} was first optimized. A surface optimization was performed next, followed by a hydroxylated surface optimization. Once this calculation has converged, the adsorption of halide species to the hydroxylated surface will be investigated. TensorFlow is an open source platform for machine learning developed by Google. Using a high level application program interface (API) such as Keras allows for building and training ML models easily in a number of different environments and languages. For this project, a neural network was developed within Anaconda in Python. Future Work: Further development of reference data set; Refining neural network and learning algorithm; Fingerprinting atomic environment to enable mapping of atomic force components; Choosing appropriate training set from reference data; Learning from training set and enabling non-linear mapping of training set fingerprints and the atomic forces; Estimation of uncertainty to identify ranges of outside applicability; Testing and analysis of molecular dynamic simulations.

36 MATERIALS SCIENCE↗
NASA NTRS1981

Study of radiation induced deep-level defects and annealing effects in the proton irradiated AlGaAs-GaAs solar cells

The radiation induced deep-level defects and the recombination parameters in the proton irradiated AlGaAs-GaAs p-n junction solar cells were investigated over a wide range of proton energies (from 50 KeV to 10 MeV) and proton fluences (from 10 to the 10th to 10 to the 13th P/sq cm), using DLTS, I-V, C-V, and SEM-EMIC measurement techniques. The measurements were used to determine the defect and recombination parameters such as defect density and energy level, carrier lifetimes, and the hole diffusion lengths in the GaAs LPE layers. Results show that a good correlation was obtained between the measured defect parameters and the dark recombination current as well as the performance parameters of the solar cells. The most damages to the cell were produced by the 200 KeV protons. In addition, the effects of low temperatures (200 to 400 C) thermal annealing on the deep-level defects and the dark current of the 200 KeV proton irradiated samples were examined.

Li, S. S.↗
NASA NTRS1984

Dynamics of the Venus ionosphere - A two-dimensional model study

A two-dimensional model of the ionosphere of Venus which simulates ionospheric dynamics by self-consistently solving the plasma equations of motion, including the inertial term, in finite difference form has been constructed. The model, which is applied over the solar zenith angle range extending from 60 to 140 deg and the altitude range 100 to 480 km, simulates the measured horizontal velocity field quite satisfactorily. The ion density field is somewhat overestimated on the dayside, because of the choice model neutral atmosphere, and underestimated on the nightside, because of setting the ionopause height at too low an altitude. It is concluded that solar photoionization on the dayside and ion recombination on the nightside are the processes mainly responsible for accelerating the plasma to the observed velocities. The plasma flow appears to be sufficient to maintain the nightside ionosphere at or near the observed median level of ion densities.

Whitten, R. C.↗
DOE OSTI2023

Influence of trap-assisted and intrinsic Auger–Meitner recombination on efficiency droop in green InGaN/GaN LEDs

Here, we study the impact of deep-level defects on trap-assisted Auger–Meitner recombination in c-plane InGaN/GaN LEDs using a small-signal electroluminescence (SSEL) method and deep-level optical spectroscopy (DLOS). Carrier dynamics information, including carrier lifetime, recombination rate, and carrier density, is obtained from SSEL, while DLOS is used to obtain the deep-level defect density. Through fitting the nonradiative recombination rates of wafers with different deep-level defect densities, we obtain the Shockley–Read–Hall (SRH) and trap-assisted Auger–Meitner recombination (TAAR) coefficients. We show that defect-related nonradiative recombination, including both SRH and TAAR, accounts for a relatively small fraction of the total nonradiative recombination, which is dominated by intrinsic Auger–Meitner recombination. The interplay between carrier localization and Coulomb enhancement has a different impact on radiative and intrinsic Auger–Meitner recombination. Evidence is presented that the imbalance between the change of radiative and intrinsic Auger–Meitner recombination is the primary cause of the efficiency droop at high carrier densities in the samples studied.

36 MATERIALS SCIENCE↗
NASA NTRS2003

Connecting Atmospheric Science and Atmospheric Models for Aerocaptured Missions to Titan and the Outer Planets

Many atmospheric measurement systems, such as the sounding instruments on Voyager, gather atmospheric information in the form of temperature versus pressure level. In these terms, there is considerable consistency among the mean atmospheric profiles of the outer planets Jupiter through Neptune, including Titan. On a given planet or on Titan, the range of variability of temperature versus pressure level due to seasonal, latitudinal, and diurnal variations is also not large. However, many engineering needs for atmospheric models relate not to temperature versus pressure level but atmospheric density versus geometric altitude. This need is especially true for design and analysis of aerocapture systems. Aerocapture drag force available for aerocapture is directly proportional to atmospheric density. Available aerocapture "corridor width" (allowable range of atmospheric entry angle) also depends on height rate of change of atmospheric density, as characterized by density scale height. Characteristics of hydrostatics and the gas law equation mean that relatively small systematic differences in temperature-versus-pressure profiles can integrate at high altitudes to very large differences in density-versus-altitude profiles. Thus a given periapsis density required to accomplish successful aerocapture can occur at substantially different altitudes (approx. 150 - 300 km) on the various outer planets, and significantly different density scale heights (approx. 20 - 50 km) can occur at these periapsis altitudes. This paper will illustrate these effects and discuss implications for improvements in atmospheric measurements to yield significant impact on design of aerocapture systems for future missions to Titan and the outer planets. Relatively small- scale atmospheric perturbations, such as gravity waves, tides, and other atmospheric variations can also have significant effect on design details for aerocapture guidance and control systems. This paper will also discuss benefits that would result from improved understanding of Titan and outer planetary atmospheric perturbation characteristics. Details of recent engineering-level atmospheric models for Titan and Neptune will be presented, and effects of present and future levels of atmospheric uncertainty and variability characteristics will be examined.

Justus, C. G.↗
DOE OSTI2025

First principles investigation of dopants and defect complexes in CdSe$_x$Te$_{1-x}$

Se alloying is a common approach to improve the performance of CdTe solar cells by tuning the bandgap, defect levels, and carrier density. A fundamental understanding of these improvements, specifically the effect of Se alloying on the behavior of defects and dopants in CdTe, remains unclear. Here, in this work, we present a density functional theory (DFT) study of point defect energetics in CdTe and CdSe x Te 1-x with x = 0.25, leading to a comparison of how native defects, dopants (As and Cu), impurities (Cl and O), and related defect complexes behave in CdTe vs CdSe x Te 1-x . Our calculations, performed by combining semi-local and nonlocal hybrid functionals, show a general lowering of the formation energies of native defects as well as substitutional defects formed by As and Cl upon Se addition. For successful p-type doping with As, destabilizing Cl-based defects in the CdSeTe lattice would be essential. We find evidence for some low-energy defect complexes of As, Cl, and O in CdSe 0.25 Te 0.75 . The computed defect formation energies further enable estimates of temperature-dependent defect concentrations and self-consistent Fermi levels. A comparison of defect energetics with the energies of impurity phases reveals that As, Cu, Cl, and O overwhelmingly prefer being segregated to unwanted As 2 O 5 , AsCl 3 , Cd 2 AsCl 2 , and CuO x phases rather than remain at defect sites, but such segregation is less likely to happen in CdSe 0.25 Te 0.75 than in CdTe. Overall, our work presents a list of likely defects and complexes in CdTe and Se-incorporated CdTe, paving the way to explain and mitigate limited dopant activation in experimental observations.

CdTe↗
NASA NTRS2004

Analysis of Upper Air, Ground and Remote Sensing Data For the ATLAS Field Campaign in San Juan, Puerto Rico

The Atlas San Juan Mission was conducted in February 2004 with the main objectives of observing the Urban Heat Island of San Juan, providing high resolution data of the land use for El Yunque Rain Forest and for calibrating remote sensors. The mission was coordinated with NASA staff members at Marshall, Stennis, Goddard, and Glenn. The Airborne Thermal and Land Applications Sensor (ATLAS) from NASA/Stennis, that operates in the visual and IR bands, was used as the main sensor and was flown over Puerto Rico in a Lear 23 jet plane. To support the data gathering effort by the ATLAS sensor, remote sensing observations and upper air soundings were conducted along with the deployment of a number of ground based weather stations and temperature sensors. This presentation focuses in the analysis of this complementary data for the Atlas San Juan Mission. Upper air data show that during the days of the mission the Caribbean mid and high atmospheres were relatively dry and highly stable reflecting positive surface lifted index, a necessary condition to conduct this suborbital campaign. Surface wind patterns at levels below 850mb were dominated by the easterly trades, while the jet stream at the edge of the troposphere dominated the westerly wind at levels above 500mb. The jet stream remained at high latitudes reducing the possibility of fronts. In consequence, only 8.4 mm of precipitation were reported during the entire mission. Observation of soundings located about 150 km apart reflected minimum variations of the boundary layer across the island for levels below 850 meters and a uniform atmosphere for higher levels. The weather stations and the temperature sensors were placed at strategic locations to observe variations across the urban and rural landscapes. Time series plot of the stations' data show that heavily urbanized commercial areas have higher air temperatures than urban and suburban residential areas, and much higher temperatures than rural areas. Temperature differences [dT(U-R)] were obtained by subtracting the values of several stations from a reference urban station, located in the commercial area of San Juan. These time series show that the UHI peaks during the morning between 10:00am and noon to an average of 4.5 C, a temporal pattern not previously observed in similar studies for continental cities. It is also observed a high variability of the UHI with the precipitation patterns even for short events. These results may be a reflection of a large land use density by low level buildings with an apparent absence of significant heat storage effects in the urban areas, and the importance of the surrounding soil and vegetation moisture in controlling the urban tropical climate. The ATLAS data was used to determine albedo and surface temperature patterns on a 10m scale for the study area. These data were used to calibrate the spatial distribution of the surface temperature when using remote sensing images from MODIS (Moderate Resolution Imaging Spectroradiometer). Surface temperatures were estimated using the land surface temperature product MOD11_L2 distributed by the Land Process Distributed Active Archive Center (LP DAAC). These results show the maximum, minimum and average temperatures in San Juan and in the entire Island at a resolution of 1 km. The information retrieved from MODIS for land surface temperatures reflected similar temporal and spatial variations as the weather stations and ATLAS measurements with a highest absolute offset of about 5 C due to the differences between surface and air temperatures.

Gonzalez, J. E.↗
NASA NTRS2005

Analysis of Upper Air, Ground and Remote Sensing Data for the ATLAS Field Campaign in San Juan, Puerto Rico

The Atlas San Juan Mission was conducted in February 2004 with the main objectives of observing the Urban Heat Island of San Juan, providing high resolution data of the land use for El Yunque Rain Forest and for calibrating remote sensors. The mission was coordinated with NASA staff members at Marsha& Stennis, Goddard, and Glenn. The Airborne Thermal and Land Applications Sensor (ATLAS) from NASA/Stennis, that operates in the visual and IR bands, was used as the main sensor and was flown over Puerto Rico in a Lear 23 jet plane. To support the data gathering effort by the ATLAS sensor, remote sensing observations and upper air soundings were conducted along with the deployment of a number of ground based weather stations and temperature sensors. This presentation focuses in the analysis of this complementary data for the Atlas San Juan Mission. Upper air data show that during the days of the mission the Caribbean mid and high atmospheres were relatively dry and highly stable reflecting positive surface lifted index, a necessary condition to conduct this suborbital campaign. Surface wind patterns at levels below 850mb were dominated by the easterly trades, while the jet stream at the edge of the troposphere dominated the westerly wind at levels above 500mb. The jet stream remained at high latitudes reducing the possibility of fronts. In consequence, only 8.4 mm of precipitation were reported during the entire mission. Observation of soundings located about 150 km apart reflected minimum variations of the boundary layer across the Island for levels below 850 meters and a uniform atmosphere for higher levels. The weather stations and the temperature sensors were placed at strategic locations to observe variations across the urban and rural landscapes. Time series plot of the stations' data show that heavily urbanized commercial areas have higher air temperatures than urban and suburban residential areas, and much higher temperatures than rural areas. Temperature differences [dT(U-R)] were obtained by subtracting the values of several stations h m a reference urban station, located m the commercial area of San Juan. These time series show that the UHI peaks during the morning between 10:00am and noon to an average of 4.5 C, a temporal pattern not previously observed in similar studies for continental cities. It is also observed a high variability of the UHI with the precipitation patterns even for short events. These results may be a reflection of a large land use density by low level buildings with an apparent absence of significant heat storage effects in the urban areas, and the importance of the surrounding soil and vegetation moisture in controlling the urban tropical climate. The ATLAS data was used to determine albedo and surface temperature patterns on a 10m scale for the study area. These data were used to calibrate the spatial distribution of the surface temperature when using remote sensing images from MODIS (Moderate Resolution Imaging Spectradiometer). Surface temperatures were estimated using the land surface temperature product MODII-L2 distributed by the Land Process Distributed Active Archive Center(LP DAAC). These results show the maximum, minimum and average temperatures in San Juan and in the entire Island at a resolution of 1 km. The information retrieved from MODIS for land surface temperatures reflected similar temporal and spatial variations as the weather stations and ATLAS measurements with a highest absolute offset of about 5 C due to the differences between surface and air temperatures.

Gonzalez, Jorge E.↗
NASA NTRS1998

Pilot study of bone mineral density in breast cancer patients treated with adjuvant chemotherapy

The objective of this cross-sectional study was to determine lumbar spine bone mineral density (BMD) in breast cancer patients previously treated with adjuvant chemotherapy. Sixteen of 27 patients who received adjuvant chemotherapy became permanently amenorrheic as a result of chemotherapy. BMD was measured at the lumbar spine using dual energy X-ray absorptiometry (DEXA). Chemotherapy drugs and dosages along with a history of risk factors for reduced bone density including activity level, tobacco and/or alcohol use, metabolic bone disease, family history, and hormone exposure were identified. Results showed that women who became permanently amenorrheic as a result of chemotherapy had BMD 14% lower than women who maintained menses after chemotherapy. Chemotherapy-treated women who maintained ovarian function had normal BMD. This study suggests that women who have premature menopause as a result of chemotherapy for breast cancer are at increased risk of bone loss and may be at risk for early development of osteoporosis. Women who maintain menses do not appear to be at risk for accelerated trabecular bone loss.

Non-NASA Center↗
DOE OSTI2023

RANS Simulation of Variable Density Turbulent Round Jets with Coflow using xRAGE Hydrodynamic Code and BHR Turbulence Models

This work for the fiscal year 2023 (FY23) is a continuation of previous efforts to evaluate the BHR turbulence models for their ability to accurately simulate variable density turbulent round jets with coflow. As before, RANS simulations are carried out using the xRAGE hydrodynamic code. The following are some of the previous findings. Israel showed that i) the symmetry boundary conditions for the BHR models in axisymmetric simulations were in error, ii) three grids of different resolutions did not lead to converging solutions, and iii) BHR 3.1 simulation exhibited instabilities and did not reach a steady state. Saenz and Rauenzahn derived and implemented into xRAGE the correct BHR boundary conditions at the symmetry axis. Cline conducted sensitivity studies with various parameters including the BHR models (versions 2, 3.1 and 4), gravity, material pressure, specific heat, initial turbulent kinetic energy and initial turbulent length scale, and found that the largest factor impacting on simulation results was the BHR model version, followed by the initial turbulent length scale. In addition, freeze boundary conditions at the exit and the side wall of the computational domain were used to remove anomalous flow behavior. Cline adjusted the inlet jet velocity, initial turbulent kinetic energy and initial turbulent length scale to obtain the best reasonable match with the experimental data of Charonko and Prestridge. It was found that the BHR 2 and 3.1 models performed in a similar manner, but the BHR 2 model produced much lower levels of density-specific-volume covariance and turbulent kinetic energy. The main focus for the FY23 is to study the effects of computational parameters related to the boundary conditions, mesh, domain size and timestep size. The reasoning behind this is that, unless simulation results can be shown to be reasonably independent from the aforementioned computational parameters, it would be difficult to attribute any discrepancies between simulation and experimental results to turbulence models. This important aspect has largely been overlooked in the previous years, and therefore will be studied comprehensively here. Additionally, effects of varying the initial turbulent length scale will be examined because it was previously identified as a major factor affecting the flow fields.

42 ENGINEERING↗
DOE OSTI2025

Evolution of the Electronic Gap of Directly Synthesized Versus Mechanically Transferred WS 2 Monolayer to Multilayer Films

The electronic properties of 2D materials play a critical role in determining their potential for device applications. Despite rapid developments in 2D semiconductors, studies of fundamental electronic parameters, including the electronic gap and ionization energy, are limited, with significant discrepancies in reported values. The study focuses on tungsten disulfide (WS₂) and investigates the electronic structure of films comprising an increasing number of layers deposited with two different methods: direct synthesis via metal–organic chemical vapor deposition (MOCVD) and additive mechanical transfer of exfoliated single layers. The films are characterized via Raman, UV–vis, and photoluminescence spectroscopies, as well as ultraviolet photoelectron and inverse photoemission spectroscopies (UPS/IPES). The electronic gap of WS₂ is found to decrease from 2.43 eV for the monolayer to 1.97 eV for the trilayer, indicating a bulk transition at the trilayer thickness. This reduction in the electronic gap is primarily due to the downward shift of the conduction band minimum relative to the valence band maximum. A comparative analysis with MOCVD-grown WS₂ reveals a slightly larger electronic gap for MOCVD-grown samples, attributed to differences in defect densities. The electronic levels evaluated through UPS/IPES highlight the significant influence of preparation methods on the electronic properties of WS₂.

2D materials↗
DOE OSTI2024

Converting Second‐Order Saddle Points to Transition States: New Principles for the Design of 4π Photoswitches

Abstract Molecular photoswitches have demonstrated potential for storing solar energy at the molecular level, with power densities comparable to commercial batteries and hydroelectric energy storage. However, development of efficient photoswitches is hindered by limitations in cyclability and optical properties of existing materials. We here demonstrate that certain limitations in photoswitches based on electrocyclizations stem from the issue of controlling competition between Woodward‐Hoffmann allowed and forbidden pathways. Our approach moves beyond the traditional view of activation barriers and reveals that second‐order saddle points are crucial in dictating the competition between disrotatory and conrotatory pathways. These insights suggest new opportunities to manipulate the competition between these pathways through geometric constraints, fundamentally altering the connectivity of the potential energy surface. Our study also emphasizes the necessity of multi‐reference methods and the need to conduct higher‐dimensional explorations for competing pathways beyond photoswitch design.

Chemistry↗