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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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
NASA NTRS2004

Gamma-ray Spectral Characteristics of Thermal and Non-thermal Emission from Three Black Holes

Cygnus X-1 and the gamma-ray transients GROJ0422+32 and GROJ1719-24 displayed similar spectral properties when they underwent transitions between the high and low gamma-ray (30 keV to few MeV) intensity states. When these sources were in the high (gamma)-ray intensity state ((gamma)2, for Cygnus X-l), their spectra featured two components: a Comptonized shape below 200-300 keV with a soft power-law tail (photon index >= 3) that extended to ~1 MeV or beyond. When the sources were in the low-intensity state ((gamma)0, for Cygnus X-l), the Comptonized spectral shape below 200 keV typically vanished and the entire spectrum from 30 keV to ~1 MeV can be characterized by a single power law with a relatively harder photon index ~2-2.7. Consequently the high- and low-intensity gamma-ray spectra intersect, generally in the ~400 KeV - ~1 MeV range, in contrast to the spectral pivoting seen previously at lower (~10 keV) energies. The presence of the power-law component in both the high- and low-intensity gammaray spectra strongly suggests that the non-thermal process is likely to be at work in both the high and the low-intensity situations. We have suggested a possible scenario (Ling & Wheaton, 2003), by combining the ADAF model of Esin et al. (1998) with a separate jet region that produces the non-thermal gamma-ray emission, and which explains the state transitions. Such a scenario will be discussed in the context of the observational evidence, summarized above, from the database produced by EBOP, JPL's BATSE earth occultation analysis system.

black holes↗
DOE OSTI2022

Ultrafast optical switches using quantum wells

Colloidal quantum wells have discrete energy states and electrons in the quantum wells undergo interband and intersubband state transitions. The transmissivity of a colloidal quantum well may be tuned by actively controlling the states of the colloidal quantum wells enabling ultrafast optical switching. A primary excitation source is configured to provide a primary excitation to promote a colloidal quantum well from a ground state to a first excitation state. A secondary excitation source is configured to provide a secondary excitation to the colloidal quantum well to promote the colloidal quantum well from the first excitation state to the second excitation state with the first and second excitation states being subbands in the conduction band of the colloidal quantum well.

Diroll, Benjamin↗
DOE OSTI2024

Spin-selective evolution of the Zhang-Rice state in binary transition metal oxide MnO(001) film

Here, the Zhang-Rice (ZR) state is a strongly hybridized bound state formed by transition-metal and oxygen atoms. The spin fluctuations within the ZR state are known to play an important role in high-T c superconductivity in cuprates. Here, we employ a combination of angle-resolved photoemission spectroscopy (ARPES), x-ray photoemission spectroscopy (XPS), and ab initio embedded dynamical mean-field theory (eDMFT) to investigate the influence of magnetic ordering on the spectral characteristics of the valence band and Mn 2⁢p core-level in MnO (001) ultrathin films. Our results demonstrate that a complex spin-selective evolution of Mn 3⁢d-O2⁢p hybridization develops due to the long-range antiferromagnetic (AFM) ordering. This hybridization significantly alters the spectral shape and weight of the ZR state. Specifically, in the AFM phase, we observed the sharpening of the ZR state and band folding with the periodicity of the AFM unit cell of MnO(001). We also demonstrated a strong connection between the spectral evolution of the ZR state and the non-local screening channels of the photoexcited core holes. Further, our detailed temperature-dependent study reveals the presence of short-range antiferromagnetic correlations that exist at much higher temperatures than Neel temperature (T N ) and shows the evolution of the ZR state across the magnetic transitions and its implication to the core-hole screening in 3⁢d binary transition metal oxides.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Impact of Sn Lewis Acid Sites on the Dehydration of Cyclohexanol

The impact of Sn on the concentration and strength of acid sites in Al containing zeolites with MFI topology and their catalytic activity for the dehydration of cyclohexanol in the aqueous phase has been investigated. The materials maintain constant Al concentrations and consequently Bro̷nsted acid site (BAS) concentrations, while exhibiting an increasing concentration of Sn Lewis acid sites (LAS). The presence of water alters LAS (Sn) , leading to weak BAS (Sn) that increases the concentration of water in the zeolite micropore, while leaving the rate of dehydration of cyclohexanol unchanged. The TOF increases with the concentration of BAS (Al) in close contact with framework LAS (Sn) , referred to as BAS (Pair) . The increase in the Arrhenius pre-exponential factor, without affecting the activation barrier (E a ), leads to the hypothesis that the proximity of both sites allows for a later transition state induced by the polarization of the C–O bond, leading in turn to a higher transition entropy.

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

Dynamical control in a prethermalized molecular ultracold plasma: Local dissipation drives global relaxation

Prethermalization occurs as an important phase in the dynamics of isolated many-body systems when coupled degrees of freedom relax in a subspace separated from a state of complete thermodynamic equilibrium by a gap in energy or other conserved quantity. Slow equilibration from a prethermal phase can localize the dynamics of natural and model systems despite high dimensionality and limited disorder. Here, we report the signature of an enduring prethermal regime of arrested relaxation in the molecular ultracold plasma that forms following the avalanche of a state-selected Rydberg gas of nitric oxide. For a wide range of initial conditions, this system enters a critical phase in which a density of NO + and electrons balances a population of Rydberg molecules. Electron collisions mix orbital angular momentum, scattering Rydberg electrons to states of very high ℓ . The rapid predissociation of molecules in states of low- ℓ purifies this high- ℓ ensemble. The angular momentum barrier that separates NO + ions and electrons creates an extraordinary gap between the plasma states of n ≈ ℓ , with measured n > 200 and penetrating states of ℓ = 0 , 1 , and 2. Evolution to a statistically equilibrated state of N and O atoms cannot occur without Rydberg electron penetration, and this gap blocks relaxation for a millisecond or more. A weak radiofrequency (RF) field drives ℓ -mixing electron collisions that erase this gap, causing wholesale dissipation. Remarkably, a local quantum-state transition promoting an exceedingly small fraction of the molecules in the prethermalized ensemble to a predissociative state also acts with a global effect, driving the entire system to a dissipative equilibrium. Using the Lindblad master equation, we illustrate qualitatively similar dynamics for a toy model of an open quantum system that consists of a localized set of spins on which dissipation acts at a single site as a gateway to equilibrium. Published by the American Physical Society 2025

Wang, Ruoxi↗
NASA NTRS1992

Performance and state-space analyses of systems using Petri nets

The goal of any modeling methodology is to develop a mathematical description of a system that is accurate in its representation and also permits analysis of structural and/or performance properties. Inherently, trade-offs exist between the level detail in the model and the ease with which analysis can be performed. Petri nets (PN's), a highly graphical modeling methodology for Discrete Event Dynamic Systems, permit representation of shared resources, finite capacities, conflict, synchronization, concurrency, and timing between state changes. By restricting the state transition time delays to the family of exponential density functions, Markov chain analysis of performance problems is possible. One major drawback of PN's is the tendency for the state-space to grow rapidly (exponential complexity) compared to increases in the PN constructs. It is the state space, or the Markov chain obtained from it, that is needed in the solution of many problems. The theory of state-space size estimation for PN's is introduced. The problem of state-space size estimation is defined, its complexities are examined, and estimation algorithms are developed. Both top-down and bottom-up approaches are pursued, and the advantages and disadvantages of each are described. Additionally, the author's research in non-exponential transition modeling for PN's is discussed. An algorithm for approximating non-exponential transitions is developed. Since only basic PN constructs are used in the approximation, theory already developed for PN's remains applicable. Comparison to results from entropy theory show the transition performance is close to the theoretic optimum. Inclusion of non-exponential transition approximations improves performance results at the expense of increased state-space size. The state-space size estimation theory provides insight and algorithms for evaluating this trade-off.

Watson, James Francis, III↗
DOE OSTI2022

Alkene adsorption and cracking on acidic zeolites – A gradual process of understanding

Cracking of light alkenes on solid acids and, in particular on zeolites, is ubiquitous in refineries. Different zeolite framework topologies in the catalysts used provide spatial constraints for reactants and products, leading to discrete reaction routes and varying selectivities. The conversion of alkenes in cracking proceeds either via monomolecular or bimolecular reaction pathways. In both routes, the reacting alkene adsorbs first on Brønsted acid sites forming the initial state (e.g., π-complex, carbenium ion or alkoxide), followed by β-cleavage in the carbenium transition state, generating a smaller alkene and a carbenium ion (monomolecular route) or forming a dimer by alkene addition that cracks subsequently (bimolecular route). The current state of understanding alkene sorption and cracking is critically discussed in this paper and four questions are formulated that may be the central questions from our perspective in further developing new generations of catalysts and processes for alkene conversion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1989

Observations of the rotational transitions of OH from the Orion molecular cloud

A summary of observed rotationally excited, far infrared OH line emissions from Orion-KL made using the Kuiper Airborne Observatory is given, together with a list of the resulting publications, talks, and lectures based on this data. In addition, a paper is appended, particularly addressing the (16)OH and (18)OH emission from Orion-KL. The first detections of the (16)OH (2)pi(1/2) to (2)pi(3/2) J = 3/2(-) to 3/2(+) rotational cross-ladder transition (53.351 micrometer) and the (18)OH (2)pi(3/2) J = 5/2(+) to 3/2(-) rotational ground-state transition (120.1719 micrometer). It is found that both of these lines exhibit a P-Cygni profile.

Melnick, Gary J.↗
DOE OSTI2023

ADoSPSiQS (Automated Detection of Symmetry-Protected Subspaces in Quantum Simulations ) [SWR-23-55]

Symmetry-protected subspaces in quantum systems are subspaces demarcated by a conserved quantity of that quantum system. We introduce two classical algorithms, which efficiently compute and elucidate features of these subspaces. The first algorithm explores the entire symmetry-protected subspace of an initial state in time complexity linear to the size of the subspace by closing local basis state-to-basis state transitions. The second algorithm determines, with bounded error, if a given measurement outcome of a dynamically-generated state is within the symmetry-protected subspace of the state in which the dynamical system is initialized. This software is paired with the paper of the same name at https://arxiv.org/pdf/2302.08586.pdf.

Rotello, Caleb↗
NASA NTRS1994

An Empirical Expression for the Line Widths of Ammonia

The hydrogen-broadened line widths of 116 (sup 14)NH(sub 3) ground state transitions have been measured at 0.006 cm(sup -1) resolution using a Bruker spectrometer in the 24 to 210 cm(sup -1) region. The rotational variation of the experimental widths with J(sup '),K(sup ') = 1,0 to 10,10 has been reproduced to 2.4 % using an heuristically derived expression of the form gamma = a(sub 0) + a(sub 1) J(sup ') + a (sub 2) K(sup ') + a(sub 3) J(sup ')(sup 2) + a(sub 4) J(sup ') K(sup ') where J(sup ') and K(sup ') are the lower state symmetric top quantum numbers. This function has also been applied to the measured widths of the 58 transitions of nu(sub 1) at 3 (micro)m, each broadened by N(sub 2), O(sub 2), Ar, H(sub 2), and He. The rms of the observed minus calculated widths are 5% or better for the five foreign broadeners. The values of the fitted constants suggest that for some broadeners the expression might also be written as gamma = a(sub 0) + b(sub 1) J(sup ') + b(sub 2)(J(sup ' )- K(sup ')) + b(sub 3) J(sup ')(J(sup ') - K(sup ')) .

ammonia spectroscopy planetary atmospheres hydroge↗
NASA NTRS2004

Realtime Knowledge Management (RKM): From an International Space Station (ISS) Point of View

We are developing automated methods to provide realtime access to spacecraft domain knowledge relevant a spacecraft's current operational state. The method is based upon analyzing state-transition signatures in the telemetry stream. A key insight is that documentation relevant to a specific failure mode or operational state is related to the structure and function of spacecraft systems. This means that diagnostic dependency and state models can provide a roadmap for effective documentation navigation and presentation. Diagnostic models consume the telemetry and derive a high-level state description of the spacecraft. Each potential spacecraft state description is matched against the predictions of models that were developed from information found in the pages and sections in the relevant International Space Station (ISS) documentation and reference materials. By annotating each model fragment with the domain knowledge sources from which it was derived we can develop a system that automatically selects those documents representing the domain knowledge encapsulated by the models that compute the current spacecraft state. In this manner, when the spacecraft state changes, the relevant documentation context and presentation will also change.

Robinson, Peter I.↗
NASA NTRS2016

Laboratory Measurements of the K-Shell Transition Energies in L-Shell Ions of Si and S

We have measured the energies of the strongest 1s-2 ℓ (azimuthal quantum number) (ℓ = s, p (s, p are angular momentum states)) transitions in He- through Ne-like silicon and sulfur ions to an accuracy of less than 1 electronvolt using the Lawrence Livermore National Laboratory's electron beam ion traps, EBIT-I and SuperEBIT, and the NASA/GSFC EBIT Calorimeter Spectrometer (ECS). We identify and measure the energies of 18 and 21 X-ray features from silicon and sulfur, respectively. The results are compared to new Flexible Atomic Code calculations and to semi-relativistic Hartree-Fock calculations by Palmeri et al. (2008). These results will be especially useful for wind diagnostics in high-mass X-ray binaries, such as Vela X-1 and Cygnus X-1, where high-resolution spectral measurements using Chandraʼs high-energy transmission grating has made it possible to measure Doppler shifts of 100 kilometers per second. The accuracy of our measurements is consistent with that needed to analyze Chandra observations, exceeding Chandraʼs 100 kilometers per second limit. Hence, the results presented here not only provide benchmarks for theory, but also accurate rest energies that can be used to determine the bulk motion of material in astrophysical sources. We show the usefulness of our results by applying them to redetermine Doppler shifts from Chandra observations of Vela X-1.

atomic data↗
DOE OSTI2025

Exploring the Coexistence of Spin States in [Fe(tpy-Ph) 2 ] 2+ Complexes on Au(111) Using DFT Calculations

In this work, we systematically study the electronic structure and stability of spin states of the [Fe-(tpy-ph) 2 ] 2+ molecule in both the gas phase and on a Au(111) substrate using density functional theory + U (DFT+ U ) calculations. We find that the stability of the Fe 2+ ion’s spin states predicted by the computations is significantly influenced by the Hubbard U parameter. In the gas phase, the low-spin (LS, S = 0) state is found to be energetically favorable for U (Fe) ≤ 3 eV, whereas the high-spin (HS, S = 2) state is stabilized for U (Fe) > 3 eV. Interaction with the Au(111) substrate is found to elevate the critical U for the spin-state transition to 3.5 eV. Additionally, we perform L-edge X-ray absorption spectroscopy (XAS) calculations for both HS and LS states. The calculated XAS suggests that the HS state more closely aligns with the experimental observations, indicating the potential coexistence of the HS state as the initial state during the X-ray excitation process. These findings enrich our understanding of spin-state dynamics in [Fe(tpy-Ph) 2 ] 2+ .

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

Is the Local Ion Density Sufficient to Drive NaCl Nucleation from the Melt and Aqueous Solution?

Even though nucleation is ubiquitous in different science and engineering problems, investigating nucleation is extremely difficult due to the complicated ranges of time and length scales involved. In this work, we simulate NaCl nucleation in both molten and aqueous environments using enhanced sampling of all-atom molecular dynamics with deep-learning-based estimation of reaction coordinates. By incorporating various structural order parameters and learning the reaction coordinate as a function thereof, we achieve significantly improved sampling relative to traditional ad hoc descriptions of what drives nucleation, particularly in an aqueous medium. Our results reveal a one-step nucleation mechanism in both environments, with reaction coordinate analysis highlighting the importance of local ion density in distinguishing solid and liquid states. However, although fluctuations in the local ion density are necessary to drive nucleation, they are not sufficient. Our analysis shows that near the transition states, descriptors such as enthalpy and local structure become crucial. Furthermore, our protocol proposed here enables robust nucleation analysis and phase sampling and could offer insights into nucleation mechanisms for generic small molecules in different environments.

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

Solar and battery can reduce energy costs and provide affordable outage backup for US households

Distributed energy resources are promising solutions for household energy affordability and resilience as weather extremes and aging infrastructure intensify grid reliability risks. This study presents a comprehensive nationwide assessment of over 500,000 U.S. households, evaluating economic and backup viability of solar-battery systems. We find that 60% of households could reduce electricity costs with average savings of 15%, while 63% of households could achieve affordable backup power during power outages covering an average of 51% of their essential energy needs. However, these benefits show limited alignment with areas of greatest need, particularly in regions facing high outage risks. We also identify significant disparities in access to solar and battery, with less-populated and disadvantaged communities showing consistently lower viability. Furthermore, these findings demonstrate the need for targeted policy interventions to ensure equitable access to solar-battery benefits, especially as states transition from net energy metering to other electricity tariff policies.

14 SOLAR ENERGY↗
DOE OSTI2020

New 13 C(α,n) 16 O Cross Section with Implications for Neutrino Mixing and Geoneutrino Measurements

Precise antineutrino measurements are very sensitive to proper background characterization. Here, we present an improved measurement of the 13 C(α,n) 16 O reaction cross section which constitutes significant background for large v¯ detectors. We greatly improve the precision and accuracy by utilizing a setup that is sensitive to the neutron energies while making measurements of the excited state transitions via secondary γ-ray detection. Our results shows a 54% reduction in the background contributions from the 16 O(3–, 6.13 MeV) state used in the KamLAND analysis.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗