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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

Structural modeling of high-entropy oxides battery anodes using x-ray absorption spectroscopy

High-entropy oxides (HEOs) are single phase solid solutions where five or more metals share the same sublattice, giving rise to unexpected features in various fields of applications. Recently, HEOs have emerged as an alternative conversion electrode anode material for next-generation Li-ion batteries, where the combination of several different elements in a single solid solution can synergistically act to overcome some of its main drawbacks, improving performance. Due to their chemical complexity, x-ray absorption spectroscopy (XAS) emerges as an appropriate technique to study the electronic (x-ray absorption near edge structure, XANES) and local structure (extended x-ray absorption fine structure, EXAFS) of these compounds as a function of cycling. This work aims to highlight the capabilities of XAS as an element-specific probe to understand a material’s structure at the atomistic level through EXAFS modeling of (MgFeCoNiCuZn)O high-entropy system and how to extract valuable information about the bond distance, number of near neighbors, and local disorder, which are crucial to a full understanding of the electrochemical reaction mechanisms of such battery electrodes.

25 ENERGY STORAGE↗
DOE OSTI2024

Evaluating the Importance of Conformers for Understanding the Vacuum-Ultraviolet Spectra of Oxiranes: Experiment and Theory

Vacuum-ultraviolet (VUV) absorption spectroscopy enables electronic transitions that offer the unambiguous identification of molecules. As target molecules become more complex, multifunctional species present a great challenge to both experimental and computational spectroscopy. This research reports both experimental and theoretical studies of oxiranes. Computationally, the nuclear ensemble approach has been used to accurately predict experimental spectra for a variety of molecules. However, this approach incurs great computational cost, as ensembles generally consist of thousands of geometries. The present study aims to drastically reduce the ensemble by evaluating the significance of the conformers to the predicted spectra. This approach was applied to 11 substituted oxiranes using the Conformer Rotamer Ensemble Sampling Tool (CREST) of Grimme to generate an ensemble of unique conformers determined by their Boltzmann populations. Five TD-DFT functionals (BMK, CAM-B3LYP, M06-2X, MN15, ωB97X-D) and EOM-CCSD were used to simulate the spectrum of each substituted oxirane ensemble. Computed spectra were then compared to the experiment using both qualitative and quantitative metrics. Based on these metrics, it was observed that certain conformers may not be necessary to characterize this set of oxiranes despite the temperature (323 K) of the experiment. A single conformer can then be used with TD-DFT and EOM-CCSD to replicate the experimental spectra of these medium-sized combustion species.

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

Microwave-assisted pyrolysis of liquid hydrocarbons using iron-based alumina catalysts obtained by solution combustion synthesis: The effect of synthesis parameters

The microwave-absorbing and catalytic properties of iron-based alumina (FeAl x O y ) materials have enabled their use as catalysts for the microwave-assisted generation of hydrogen and carbon via pyrolysis of hydrocarbons. Solution combustion synthesis (SCS) is a promising method to fabricate these materials, but the pyrolysis performance still needs to be improved. The present work investigated how altering the SCS parameters affects the pyrolysis of diesel fuel, gasoline, and crude oil. Two fuels (citric acid and glycine), four Fe:Al molar ratios, and two heating modes (hotplate and furnace) were tested. Fe/γ-Al 2 O 3 and Fe/β-SiC catalysts were prepared via incipient wetness impregnation for comparison. Among the three fossil fuels tested, diesel fuel yielded the highest amounts of H 2 and least amounts of CO x . The choice of fuel for the SCS process and the Fe/Al ratio strongly affected pyrolysis performance as they influence properties important for both catalysis and microwave absorption. The use of glycine resulted in catalysts that exhibited high H 2 yield and low CO 2 generation, which is explained by the revealed structural differences. The increase in the Fe:Al molar ratio accelerated microwave heating by adding more magnetic loss but also increased the amount of CO x . When the optimal SCS parameters were used, FeAl x O y catalysts outperformed Fe/γ-Al 2 O 3 and Fe/β-SiC. The high H 2 generation efficiency of the SCS catalysts is explained by their enhanced microwave-absorption properties. Scanning electron microscopy and energy dispersive X-ray spectroscopy revealed the formation of large-diameter CNTs via the tip-growth mechanism. The regeneration of SCS catalysts was demonstrated via the Boudouard reaction.

Carbon nanotubes↗
DOE OSTI2026

Revealing Local Structures through Machine-Learning-Fused Multimodal Spectroscopy

Atomistic structures of materials offer valuable insights into their functionality. Determining these structures remains a fundamental challenge in materials science, especially for systems with defects. While both experimental and computational methods exist, each has limitations in resolving nanoscale structures. Core-level spectroscopies, such as X-ray absorption (XAS) or electron energy-loss spectroscopies (EELS), have been used to determine the local bonding environment and structure of materials. Recently, machine learning (ML) methods have been applied to extract structural and bonding information from XAS/EELS data. However, frameworks relying solely on a single data stream, defined as characterization data derived from a single element using one technique, are often insufficient because multiple local environments can yield similar spectral features, making it challenging to differentiate between competing structural hypotheses. Here, in this work, we address this challenge by integrating multimodal ab initio simulations, experimental data acquisition, and ML techniques for structure characterization. Our goal is to determine local structures and properties using EELS and XAS data from multiple elements and edges. To showcase our approach, we use various lithium nickel manganese cobalt (NMC) oxide compounds which are used for lithium ion batteries, including those with oxygen vacancies and antisite defects, as the sample material system. We successfully inferred local element content, ranging from lithium to transition metals, with quantitative agreement with experimental data. Beyond local element inference, we find that ML model based on multimodal spectroscopic data is able to determine whether local defects such as oxygen vacancy and antisites are present, a task which is impossible for single mode spectra or other experimental techniques. Furthermore, our framework is able to provide physical interpretability, bridging spectroscopy with the local atomic and electronic structures.

battery↗
DOE OSTI2025

Keldysh tuning of photoluminescence in a lead halide perovskite crystal

In 1964, Keldysh laid the groundwork for strong-field physics in atomic, molecular, and solid-state systems by delineating a ubiquitous transition from multiphoton absorption to quantum electron tunneling under intense AC driving forces. While both processes in semiconductors can generate carriers and result in photon emission through electron-hole recombination, the low quantum yields in most materials have hindered direct observation of the Keldysh crossover. Leveraging the large quantum yields of photoluminescence in lead halide perovskites, we show that we can not only induce bright light emission from extreme sub-bandgap light excitation but also distinguish between photon-induced and electric-field-induced processes. Our results are rationalized by the Landau-Dykhne formalism, providing insights into the non-equilibrium dynamics of strong-field light-matter interactions. These findings open new avenues for light upconversion and sub-bandgap photon detection, highlighting the potential of lead halide perovskites in advanced optoelectronic applications.

FOS: Physical sciences↗
NASA NTRS1976

Chromium basalts - Experimental determination of redox states and partitioning among synthetic silicate phases

Experiments were performed on silicate compositions in the forsterite-anorthite-silica and forsterite-anorthite-diopside systems to determine the relative amounts of Cr(II), Cr(III), and Cr(VI) over a wide range of oxygen partial pressures from 10 to the -10th to 1 atm at 1500 and 1550 C. Redox states were measured by visible absorption spectroscopy and electron paramagnetic resonance spectroscopy and titration. It was found that Cr is present almost exclusively as Cr(III) in terrestrial basaltic liquids and as a mixture of Cr(III) and Cr(II) in lunar basaltic liquids.

Schreiber, H. D.↗
NASA NTRS1978

Vibrational excitation of H2 in intense ultraviolet fluxes

The vibrational excitation of H2 in intense ultraviolet radiation fields is studied. The radiative cascade through bound levels of the ground electronic state, following absorption of Lyman- and Werner-band photons, is modified to include effects of 'multiple pumping' and direct photodissociation from the high vibrational levels. Although the column densities in the excited vibrational levels produced by UV pumping appear too low to explain the recently observed Orion quadrupole emission lines, it is suggested that the far-red lines in the (3-0) and (4-0) bands, produced by UV pumping from O stars near dense molecular clouds, may be detectable.

Shull, J. M.↗
NASA NTRS1985

Effects of high energy radiation on the mechanical properties of epoxy-graphite fiber reinforced composites

In an effort to elucidate the changes in molecular structural and mechanical properties of epoxy/graphite fiber composites upon exposure to ionizing radiation in a simulated space environment, spectroscopic and surface properties of tetraglycidyl-4,4'-diamino diphenyl methane (TGDDM) red with diamino diphenyl sulfone (DDS) and T-300 graphite fiber were investigated following exposure to ionizing radiation. Cobalt-60 gamma radiation and 1/2 MeV electrons were used as radiation sources. The system was studied using electron spin resonance (ESR) spectroscopy, infrared absorption spectroscopy, contact angle measurements, and electron spectroscopy for chemical analysis.

Fornes, R. E.↗
NASA NTRS1989

On the relation between the electron content of the ionospheric D-region, variations of the riometer absorption, and the H-component of the geomagnetic field

The correlation between lower ionosphere disturbances, geomagnetic variations and radiowave absorption is an important geophysical problem. The correlation is investigated between the electron density profile structure and riometer absorption, and between the absorption and the H-component magnetic field, in order to determine the relation between the (e)-profile parameters and the geomagnetic field variations.

Zelenkova, L. V.↗
NASA NTRS1992

Influence of hydrogen oxidation kinetics on hydrogen environment embrittlement

Results are presented from experiments performed to determine the roles of hydrogen absorption and hydrogen electron transfer on the susceptibility of Fe- and Ni-base alloys to ambient-temperature hydroen embrittlement. An apparent independence is noted between hydrogen environment embrittlement and internal hydrogen embrittlement. The experiments were performed on Inconel 718, Incoloy 903, and A286. The electrochemical results obtained indicate that Inconel 718 either adsorbs hydrogen more rapidly and/or the electrochemical oxidation of the adsorbed hydrogen occurred more rapidly than in the other two materials.

Walter, R. J.↗
NASA NTRS1993

Ordered organic thin films self-assembled from the vapor phase

Organic films self-assembled from a liquid phase, as in Langmuir-Blodgett or adsorption from solution, have received much attention in the past decade as techniques to achieve highly oriented-ordered polymeric thin films. Many organic compounds including some of the same fatty acids have been vapor deposited as well. However, organic pigments and dyes comprise a major class of important materials which have very low solubilities yet excellent thermal stabilities, making them ideally suited for film deposition from the vapor phase. Surprisingly, such molecular systems exhibit a significant propensity to self order, a high sensitivity to deposition parameters, and a range of microstructural forms that cannot be duplicated by the less energetic mechanisms associated with solution adsorption processes. Molecular solids such as heterocyclic polynuclear aromatics are excellent candidates for film formation by vacuum deposition means. Over the past decade, our work and that of others investigating a wide variety of perylene and phthalocyanine derivatives identified five deposition parameters that can significantly affect film morphology, physical microstructure, and type and extent of ordering developed in vacuum and vapor transport grown films. These parameters are substrate temperature, deposition rate, substrate chemistry and epitaxy, ambient gas convective flows, and post deposition annealing. Examples of how each of these conditions manifest themselves in the film structure and ordering, most frequently revealed by scanning electron microscopy, reflection absorption infrared spectroscopy (RAIR), and grazing incidence x-ray diffraction (GIX), are presented.

Debe, M. K.↗
NASA NTRS2003

Computation of Free-Free Transitions in Atomic Physics: Foundations

The amplitude T for "free-free" processes, such as bremsstrahlung or photo- absorption by an electron in the continuum in the presence of an external field, is usually written as the matrix element of the radiation operator taken between two continuum states. However, unlike the case when at least one of the states is bound, as in radiative transitions, electron capture, or the photo-effect, this expression contains an unphysical term, proportional to a delta-function and is not really the physical amplitude Tphys. This continues to be true for both the velocity and length form of the dipole approximation to the amplitude T. We first give an a priori definition of Tphys in terms of the scattering parts of the continuum functions, which has an obvious interpretation in terms of time-ordered diagrams. We then show that when the formal amplitude is modified by a long- distance cutoff, the modified form approaches Tphys as the cutoff is removed. The modified form then serves as a basis for the definition of a physical velocity dipole amplitude and this in turn leads to an equivalent length form of the dipole amplitude. This exercise provides a clear theoretical basis for many extant calculations in which cutoff factors are introduces somewhat ad hoc, as needed.

Bhatia, A. K.↗
NASA NTRS2008

The New Anechoic Shielded Chambers Designed for Space and Commercial Applications at LIT

The main objective of this paper is to present the capabilities of the new anechoic shielded rooms designed for space and commercial applications as part of the Integration and Testing Laboratory (LIT, Laboratorio de Integracao e Testes) in Brazil. A new anechoic shielded room named CBA2 has been in full operation since March 2007 and a remodeled chamber CBA1 is planned to be ready by the end of 2008, replacing an old facility which was in operation for the last 18 years. The Brazilian Space Program started with very small and simple satellites and the old CBA1 chamber was conceived in 1987 to accomplish the EMI/EMC tests not requiring significant volumes. Since the very beginning this facility was also used by the private sector for other applications mainly due to the absorption of digital electronics in all kind of products. The intense use of this facility during the last years, operating three shifts a day, caused a normal degradation and imposed several limitations. Therefore, a new totally remodeled chamber was designed considering the state of the art in terms of absorbers and associated instrumentation. On the other hand the facility CBA2 was conceived, designed and implemented to test large satellites taking into account the advance of the technology in terms of RF frequencies, power level, testing methodologies and several other factors. A very interesting and unique aspect of this project was the partnership between the private sector and governmental institution. As a result, the total investment was shared between several companies and consequently a time-sharing use of the facility as well.

da Silva, Benjamim↗
NASA NTRS2014

Prompt Emission of GRB 121217A from Gamma-Rays to the Near-Infrared

The mechanism that causes the prompt-emission episode of gamma-ray bursts (GRBs) is still widely debated despite there being thousands of prompt detections. The favoured internal shock model relates this emission to synchrotron radiation. However, it does not always explain the spectral indices of the shape of the spectrum, which is often fit with empirical functions, such as the Band function. Multi-wavelength observations are therefore required to help investigate the possible underlying mechanisms that causes the prompt emission. We present GRB 121217A, for which we were able to observe its near-infrared (NIR) emission during a secondary prompt-emission episode with the Gamma-Ray burst Optical Near-infrared Detector (GROND) in combination with the Swift and Fermi satellites, which cover an energy range of 5 orders of magnitude (10(exp −3) keV to 100 keV). We determine a photometric redshift of z = 3.1 +/- 0.1 with a line-of-sight with little or no extinction (AV approx. 0 mag) utilising the optical/NIR SED. From the afterglow, we determine a bulk Lorentz factor of Gamma(sub 0) approx. 250 and an emission radius of R < 1018 cm. The prompt-emission broadband spectral energy distribution is well fit with a broken power law with beta1 = −0.3 +/- 0.1 and beta2 = 0.6 +/- 0.1 that has a break at E = 6.6 +/- 0.9 keV, which can be interpreted as the maximum injection frequency. Self-absorption by the electron population below energies of Ea < 6 keV suggest a magnetic field strength of B approx. 10(exp 5) G. However, all the best fit models underpredict the flux observed in the NIR wavelengths, which also only rebrightens by a factor of approx. 2 during the second prompt emission episode, in stark contrast to the X-ray emission, which rebrightens by a factor of approx. 100. This suggests an afterglow component is dominating the emission. We present GRB 121217A, one of the few GRBs that has multi-wavelength observations of the prompt-emission period and shows that it can be understood with a synchrotron radiation model. However, due to the complexity of the GRB's emission, other mechanisms that result in Band-like spectra cannot be ruled out.

prompt↗
DOE OSTI2025

Experimental progress and future plans on spherical tokamak, QUEST

QUEST (Q-shu university experiment with steady state spherical tokamak) aims at effective plasma current start-up and stable maintenance of plasma discharge. To solve the inherent problems in a spherical tokamak (ST) arising from insufficient space for placing the inductive center solenoid, electron cyclotron current drive (ECCD) and transient coaxial helicity injection (T-CHI) are implemented as a non-inductive plasma start-up method in QUEST. Efficient ECCD assisted by energetic electrons could be achieved. By combining control of the wave injection angle and application of a negative toroidal electric field, the bulk electron temperature could be raised up to 1 keV due to selective wave power absorption in the bulk electrons. The plasma current of over 50 kA contained within the closed flux surface could be obtained with a floating single biased electrode placed on lower divertor plates for T-CHI. Long-pulse operations on QUEST are impeded frequently due to wall saturation and subsequent density runaway caused by fuel particle imbalance. Since 2014, a unique tool called the ‘hot wall’ has been implemented to overcome the imbalance. The hot wall has a capability to regulate its surface temperature using a heater and two water cooling channels. With the help of the hot wall, 6 h discharges were obtained in 2020. Cooling down of the surface of the hot wall was significantly effective in recovering the wall pumping and was useful to extend the pulse duration. Augmentation of the toroidal magnetic field, B T up to 0.5 T from 0.25 T and a continuous wave (CW) gyrotron of 28 GHz are planned for QUEST in the near future. As raising B T provides a fundamental resonance of electron cyclotron waves (ECWs) with 28 GHz, more effective plasma current start-up and heating will be performed. Long-pulse operations with higher plasma parameters are expected.

QUEST↗
NASA NTRS1975

Effect of small ionospheric irregularities on radio wave absorption

The ionospheric absorption of a radio wave caused by small-scale irregularities with a gaussian autocorrelation function is calculated for various values of the linear scale height, the radio frequency, the scale size of the irregularities, and the mean-square fractional electron density fluctuations. The absorption is due to scattering of the radio wave into plasma oscillations by the irregularities. It is concluded that the absorption due to such irregularities with a mean-square fractional electron density deviation greater than about 0.000001 exceeds the normal collisional height-integrated absorption. Absorption of this type could play a significant part in heating experiments or in an ionosphere containing naturally occurring irregularities.

Chen, H. C.↗