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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
NASA NTRS1998

Theoretical Studies of Important Processes in Planetary and Comet Atmospheres

Using theoretical quantum chemical calculations, I have successfully described the dissociative recombination (DR) of O2(+) leading to the excited S-1 state of atomic oxygen, the upper state of the well known green line emission. The process is described by O2(+) + e(-) yields O(S-1)) + O(D-1) (1) where e(-) is an electron and the product oxygen atoms are both excited. This process is important in the atmospheres of Venus, Mars and Earth. I have shown in prior calculations that only one repulsive potential curve of O2, f(sup l)Sigma(sub u, sup +) can generate O(S-1) from DR of the lowest vibrational levels of O2(+). However, in the prior results, the calculated quantum yield (i.e. the number of O(S-1) atoms produced for every two product atoms) from the O2(+) v = 0 level was smaller than the laboratory and atmospheric measurements by more than an order of magnitude. Including only direct recombination, the calculated quantum yield for O(S-1) is only 0.0016. In a calculation that accounts for both direct and indirect recombination, the quantum yield is 0.0012. The range of experimentally determined quantum yields is between 0.01 and 0.23. Because of this large difference between the theoretical and experimental quantum yields, it was thought for some time that the ionospheric and laboratory O2(+) must be vibrationally excited since for excited levels, theory gave quantum yields that are similar to experimental yields. It was also suggested that some other process was generating O(S-1) but none could be identified. Under current NASA support, I have found that reaction (1) proceeds via an unusual mechanism. The f(sup 1)Sigma(sub u, sup,+) state does not cross the ion between the turning points of the v = 0 level of the O2(+) ground state. The lack of a favorable crossing leads to a very small calculated DR rate coefficient. However, this mechanism assumes that initial electron capture must occur into the repulsive state that leads to )(S-1). Instead, I have found that initial electron capture occurs mostly into the B(sup 3)Sigma(sup u, sub -) state which crosses the ion between the turning points of the v = 0 ion level and has a large DR rate coefficient. The B state dissociates to O(D-1) and )(P-3). After capture, some of the flux is transferred to the f(sup 1)Sigma(sup u, sub +) state via symmetry mixed intermediate Rydberg states. The neutral Rydberg states are a mixture of Sigma(sub u, sup +)-1 and Sigma(sub u, sup -)-3 symmetry.

Guberman, Steven L.↗
DOE OSTI2020

Probing Charge Ordering in Fractional Mixed-Valence Charge Density Wave Systems with Oriented HERFD-XANES Spectroscopy

In this paper, we present oriented Pt L III edge high energy resolution fluorescence detected X-ray absorption near edge structure (HERFD-XANES) measurements on a series of structurally tunable quasi-one-dimensional mixed-valence platinum-halide linear chain materials, [Pt(en) 2 ][Pt(en) 2 X 2 ](ClO 4 ) 4 with X = Cl, Br, I, together with ab initio modeling of the spectral components and electronic structure. The materials exhibit a commensurate charge density wave (CDW) with an amplitude controlled by the bridging halide ion, giving rise to fractional mixed valence states. Ab initio FEFF9 modeling of the spectra and the associated angular momentum projected density of states (lDOS) are used to interpret the results, revealing systematic changes in the platinum orbital occupancy through the series of materials that reflect the fractional mixed valence states of the CDW. A significant contribution to a post-edge feature in the oriented spectra is identified as resulting from quantum interference between the final states of the X-ray absorption transition.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1991

Effect of velocity ratio on plane mixing layer development - Influence of the splitter plate wake

The effect of the velocity ratio on the approach of a plane mixing layer to self-similarity was investigated experimentally. In the experiment, plane mixing layers with velocity ratios 0.5, 0.6, 0.7, 0.8, and 0.9 were generated in a mixing-layer wind tunnel consisting of two individually driven legs, in which the two streams were allowed to merge at the sharp edge of a tappered splitter plate. The leg driven by the bigger blower was operated at a free-stream velocity in the test section of 21 m/s, while the flow speed in the other leg was varied to change the velocity ratio. For each velocity ratio, the mean flow- and turbulence measurements were carried out at eight streamwise locations. Results showed that, for velocity ratios between 0.5 and 0.7, self-similarity of the mixing layer was achieved, with the asymptotic states comparable; mixing layers with higher velocity ratios failed to achieve a self-similar state within the measurement domain.

Mehta, R. D.↗
NASA NTRS1989

Effect of velocity ratio on plane mixing layer development

An experimental study has been conducted to investigate the effect of velocity ratio on the development of a plane mixing layer to self-similarity. Plane mixing layers with five different velocity ratios (0.5, 0.6, 0.7, 0.8 and 0.9) were generated in a newly designed mixing layer wind tunnel with both initial boundary layers tripped. For each velocity ratio, mean flow and turbulence measurements were obtained at eight streamwise locations with a single cross-wire probe. The results indicate that the splittter plate wake plays a very dominant and, in some cases, a lasting role in the development of the mixing layer. For velocity ratios between 0.5 and 0.7, self-similarity of the mixing layer was observed with the asymptotic states comparable. Mixing layers with the higher velocity ratios failed to achieve a self-similar state within the measurement domain. The development distance decreased with increasing velocity ratio up to 0.7, after which it appeared to increase. Almost all of the observed effects may be attributed to the presence and subsequent behavior of the splitter plate wake.

Mehta, R. D.↗
DOE OSTI2021

Ground state in proximity to a possible Kitaev spin liquid: The undistorted honeycomb iridate Na x IrO 3 (0.60 ≤ x ≤ 0.80)

Here, we report the results of our study of a recently synthesized honeycomb iridate Na x IrO 3 (0.60 ≤ x ≤ 0.80). Single-crystal Na x IrO 3 adopts a honeycomb lattice noticeably without distortions and stacking disorder inherently existent in its sister compound Na 2 IrO 3 . The oxidation state of the Ir ion is a mixed valence state resulting from a majority Ir 5+ (5d 4 ) ion and a minority Ir 6+ (5d 3 ) ion. Na x IrO 3 is a Mott insulator likely with a predominant pseudospin =1 state. It exhibits an effective moment of 1.1 μB/Ir and a Curie-Weiss temperature of –19 K but with no discernible long-range order above 1 K. The physical behavior below 1 K features two prominent anomalies at T h = 0.9 K and T l = 0.12 K in both the heat capacity and AC magnetic susceptibility. Intermediate between T h and T l lies a pronounced temperature linearity of the heat capacity with a large slope of 77 mJ /mole K 2 , a feature expected for highly correlated metals but not at all for insulators. These results along with a comparison drawn with the honeycomb lattices Na 2 IrO 3 and (Na 0.2 Li 0.8 ) 2 IrO 3 point to an exotic ground state in proximity to a possible Kitaev spin liquid.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Interplay between Mixed and Pure Exciton States Controls Singlet Fission in Rubrene Single Crystals

Singlet fission (SF) is a multielectron process in which one singlet exciton S converts into a pair of separated triplet excitons T. SF is widely studied as it may help overcome the Shockley−Queisser efficiency limit for semiconductor photovoltaic cells. To elucidate and control the SF mechanism, great attention has been given to the identification of intermediate states in SF materials, which often appear elusive due to the complexity and fast time scales of the SF process. Here, we apply 14 fs-1 ms transient absorption techniques to high-purity rubrene single crystals to disentangle the intrinsic fission dynamics from the effects of defects and grain boundaries and to identify reliably the fission intermediates. Our data demonstrates that above-gap excitation directly generates a hybrid vibronically assisted mixture of singlet state and triplet-pair multiexciton [S/TT], which rapidly (<100 fs) and coherently branches into pure singlet or triplet excitations. The relaxation of [S/TT] to S is followed by a relatively slow and temperature-activated (48 meV activation energy) incoherent fission process. The SF competing pathways and intermediates revealed here unify the observations and models presented in previous studies of SF in rubrene and offer alternative strategies for the development of SF-enhanced photovoltaic materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Experimental evidence for low-lying quadrupole isovector excitation of 208 Po

In this study, we present the results from an experiment dedicated to measure the lifetime of the \(2^+_2\) state, candidate for the one-phonon mixed-symmetry state, of \(^{208}\) Po. This nucleus was studied in the \(\alpha \) -transfer reaction \(^{204}\) Pb( \(^{12}\) C, \(^{8}\) Be) \(^{208}\) Po and the lifetime of the \(2^+_2\) state was determined by utilizing the Doppler-shift attenuation method. The experimental data show that the \(2^+_2\) state decays with a sizable M 1 transition to the \(2^+_1\) state revealing its isovector nature.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1983

Atomization and mixing study

The state of the art in atomization and mixing for triplet, pentad, and coaxial injectors is described. Injectors that are applicable for LOX/hydrocarbon propellants and main chamber and fuel rich preburner/gas generator mixture ratios are of special interest. Various applicable correlating equations and parameters as well as test data found in the literature are presented. The validity, utility, and important aspects of these data and correlations are discussed and the measurement techniques used are evaluated. Propellant mixing tests performed are described and summarized, results are reported, and tentative conclusions are included.

Ferrenberg, A.↗
DOE OSTI2024

A study on the scale dependence of mixing indices for Eulerian multiphase models

Abstract Mixing can vary based on the scale at which the system is observed, and a mixing index that can capture the features at different length scales is desirable. In this article, we analyze the scale dependence of the mixing indices developed for Eulerian multiphase models. Relevant length scales are distinguished by filtering solid fraction fields. The scale‐dependence study is first done on manufactured fields of solid fraction to assess the performance of the mixing indices. The study is extended to a two‐dimensional CFD simulation of the segregation of a bidisperse gas–solid mixture. The local mixing index performs well in capturing the spatial variation of mixing at different scales. The scale dependence of two global mixing indices is considered in the study, where the state of mixing is defined based on statistical measures. We demonstrate that the choice of measures influences the sensitivity of mixing indices to mixing at different scales.

Nagawkar, Barlev R.↗
DOE OSTI2022

Magnetically brightened dark electron-phonon bound states in a van der Waals antiferromagnet

In van der Waals (vdW) materials, strong coupling between different degrees of freedom can hybridize elementary excitations into bound states with mixed character. Correctly identifying the nature and composition of these bound states is key to understanding their ground state properties and excitation spectra. Here, we use ultrafast spectroscopy to reveal bound states of d-orbitals and phonons in 2D vdW antiferromagnet NiPS 3 . These bound states manifest themselves through equally spaced phonon replicas in frequency domain. These states are optically dark above the Néel temperature and become accessible with magnetic order. By launching this phonon and spectrally tracking its amplitude, we establish the electronic origin of bound states as localized d–d excitations. Our data directly yield electron-phonon coupling strength which exceeds the highest known value in 2D systems. These results demonstrate NiPS 3 as a platform to study strong interactions between spins, orbitals and lattice, and open pathways to coherent control of 2D magnets.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Band mixing in 96,98 Mo isotopes *

Abstract We use the two lowest weight states to fit E 2 strengths connecting the and transitions in Mo. Our results confirm that the and states are maximally mixed, and that the states are weakly mixed in both nuclei. An appropriate Hamiltonian to represent the band mixing is found to be exactly solvable, and its eigenstates can be expressed as the basis vectors in the configuration mixing scheme and interacting boson model. The interacting boson model and coexistence mixing configuration under the solvable methods are suitable models for analyzing the band mixing with high accuracy.

Physics↗
DOE OSTI2021

Disentangling ( 2 + 1 ) D topological states of matter with entanglement negativity

We use the entanglement negativity, a bipartite measure of entanglement in mixed quantum states, to study how multipartite entanglement constrains the real-space structure of the ground state wavefunctions of (2 + 1)-dimensional topological phases. We focus on the (Abelian) Laughlin and (non-Abelian) Moore-Read states at filling fraction ν = 1/m. We show that a combination of entanglement negativities, calculated with respect to specific cylinder and torus geometries, determines a necessary condition for when a topological state can be disentangled, i.e., factorized into a tensor product of states defined on cylinder subregions. This condition, which requires the ground state to lie in a definite topological sector, is sufficient for the Laughlin state. On the other hand, we find that a general Moore-Read ground state cannot be disentangled even when the disentangling condition holds.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Role of Renewable Energy, Storage, and Demand Response in Karnataka's Power Sector Future

Karnataka ranks fourth among Indian states in installed capacity of renewable energy, which accounts for over 50% of its resource mix. The state is positioned to play a leading role in India's energy transition and contribute to meeting national targets for renewable energy thanks, in part, to ambitious state goals to develop Karnataka's abundant zero carbon energy resources and plans to phase out new investments in thermal plants. Power system stakeholders in Karnataka are faced with the challenge of planning a generation portfolio that accounts for the variability of wind and solar resources, meets increasing and shifting electricity demand, and satisfies operational and reliability requirements. The objective of this study is to evaluate least-cost pathways for Karnataka's electric power system through 2050. The capacity expansion model developed for this study identifies power system investment and operational decisions for every year (2020-2050) for all of India, with detailed representation of the state of Karnataka. The study led to five high-level results and provides a framework for recurring planning studies to meet changing system conditions and needs.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2026

Machine-learning modeling of magnetization dynamics in quasi-equilibrium and driven metallic spin systems

Here, we present a perspective on recent progress in machine-learning (ML) force-field approaches for large-scale Landau–Lifshitz–Gilbert (LLG) simulations of metallic spin systems. Building on a generalization of the Behler–Parrinello (BP) architecture originally developed for quantum molecular dynamics, we develop scalable and transferable ML models that faithfully capture the complex, environment-dependent electron-mediated exchange fields characteristic of itinerant magnets. A central ingredient of this framework is the implementation of symmetry-aware magnetic descriptors based on group-theoretical bispectrum formalisms. Leveraging these ML force fields, LLG simulations faithfully reproduce hallmark non-collinear magnetic orders—such as the 120° and tetrahedral states—on the triangular lattice, and successfully capture the complex spin textures emerging in the mixed-phase states of a square-lattice double-exchange model under thermal quench. We further discuss a generalized potential theory that extends the BP formalism to incorporate both conservative and nonconservative electronic torques, thereby enabling ML models to learn nonequilibrium exchange fields from computationally demanding microscopic approaches such as nonequilibrium Green’s-function techniques. This extension yields quantitatively accurate predictions of voltage-driven domain-wall motion and establishes a foundation for quantum-accurate, multiscale modeling of nonequilibrium spin dynamics and spintronic functionalities.

Descriptors↗