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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
NASA NTRS1972

Attitude control of a spinning Skylab.

Active attitude control of a spinning Skylab is analyzed to determine a simple control law that will provide a satisfactory response, considering the dynamics of attached flexible appendages. A simplified model of the complex Skylab vehicle is selected to make it analytically tractable. The vehicle is modeled as a single rigid-core body with two attached flexible massless booms having masses on their tips. The equations of motion describing the attitude dynamics of the model are presented as a linear matrix-differential equation. The states of the vehicle are small perturbations about its steady-state spin. An analysis is performed to determine the domain of stability. Next, attitude dynamics are analyzed; both frequency domain (parameter plane) and time domain (an optimal linear quadratic loss program) techniques are compared. An analysis of the nonlinear effect of control torque saturation of Skylab's control moment gyroscopes is discussed. The results of the analysis compare favorably with a large-scale digital simulation of the Skylab.

Seltzer, S. M.↗
DOE OSTI2024

Particle-Hole Asymmetric Ferromagnetism and Spin Textures in the Triangular Hubbard-Hofstadter Model

In a lattice model subject to a perpendicular magnetic field, when the lattice constant is comparable to the magnetic length, one enters the “Hofstadter regime,” where continuum Landau levels become fractal magnetic Bloch bands. Strong mixing between bands alters the nature of the resulting quantum phases compared to the continuum limit; lattice potential, magnetic field, and Coulomb interaction must be treated on equal footing. Using determinant quantum Monte Carlo and density matrix renormalization group techniques, we study this regime numerically in the context of the Hubbard-Hofstadter model on a triangular lattice. In the field-filling phase diagram, we find a broad wedge-shaped region of ferromagnetic ground states for filling factor ν ≤ 1 , bounded below by filling factor ν = 1 and bounded above by half filling the lowest Hofstadter subband. We observe signatures of SU(2) quantum Hall ferromagnetism at filling factors ν = 1 and ν = 3 . The phases near ν = 1 are particle-hole asymmetric, and we observe a rapid decrease in ground-state spin polarization consistent with the formation of skyrmions only on the electron doped side. At large fields, above the ferromagnetic wedge, we observe a low-spin metallic region with spin correlations peaked at small momenta. We argue that the phenomenology of this region likely results from exchange interaction mixing fractal Hofstadter subbands. The phase diagram derived beyond the continuum limit points to a rich landscape to explore interaction effects in magnetic Bloch bands. Published by the American Physical Society 2024

Ding, Jixun K.↗
NASA NTRS1987

Test of spatial isotropy using a cryogenic torsion pendulum

Motion of the earth through the cosmic neutrino background, or through certain kinds of vacuum states, produces a term of the form g(sigma) x v in the energy of an electron. To search for such a term, a cryogenic torsion pendulum carrying a transversely polarized magnet was used. Superconducting shields reduced magnetic torques. A sigma x v term would produce a sinusoidal oscillation of the pendulum with a period of one sidereal day. Such an oscillation was not detected, and a new limit of 8.5 x 10 to the -18th eV has been set for the splitting of the spin states of an electron at rest on the earth.

Phillips, Peter R.↗
DOE OSTI2025

Many-body expansion based machine learning models for octahedral transition metal complexes

Abstract Graph-based machine learning (ML) models for material properties show great potential to accelerate virtual high-throughput screening of large chemical spaces. However, in their simplest forms, graph-based models do not include any 3D information and are unable to distinguish stereoisomers such as those arising from different orderings of ligands around a metal center in coordination complexes. In this work we present a modification to revised autocorrelation descriptors, a molecular graph featurization method, for predicting spin state dependent properties of octahedral transition metal complexes (TMCs). Inspired by analytical semi-empirical models for TMCs, the new modeling strategy is based on the many-body expansion (MBE) and allows one to tune the captured stereoisomer information by changing the truncation order of the MBE. We present the necessary modifications to include this approach in two commonly used ML methods, kernel ridge regression and feed-forward neural networks. On a test set composed of all possible isomers of binary TMCs, the best MBE models achieve mean absolute errors (MAEs) of 2.75 kcal mol −1 on spin-splitting energies and 0.26 eV on frontier orbital energy gaps, a 30%–40% reduction in error compared to models based on our previous approach. We also observe improved generalization to previously unseen ligands where the best-performing models exhibit MAEs of 4.00 kcal mol −1 (i.e. a 0.73 kcal mol −1 reduction) on the spin-splitting energies and 0.53 eV (i.e. a 0.10 eV reduction) on the frontier orbital energy gaps. Because the new approach incorporates insights from electronic structure theory, such as ligand additivity relationships, these models exhibit systematic generalization from homoleptic to heteroleptic complexes, allowing for efficient screening of TMC search spaces.

Meyer, Ralf (ORCID:0000000322360261)↗
DOE OSTI2026

Four ppm measurement of the antihydrogen ground-state hyperfine splitting

The hydrogen atom is a touchstone for the foundations, evolution and frontiers of quantum theory. Key spectral lines of this atom have been determined to remarkable precision. Our research focuses on the study of antihydrogen, the antimatter counterpart of hydrogen. We test fundamental symmetries of nature (such as simultaneous charge conjugation, parity inversion, and time reversal or CPT symmetry) through precision comparisons of these atomic systems. Recent 1S–2S spectroscopic measurements on trapped antihydrogen have achieved relative precisions of parts per trillion. However, the ground-state hyperfine splitting, which is sensitive to the internal structure of the antiproton, has only been measured to 400 parts per million (ppm). Here we report a 4 ppm measurement of the antihydrogen ground-state hyperfine splitting energy a 1S , advancing the state-of-the-art precision by two orders of magnitude. From microwave spectroscopy experiments with roughly 24,000 anti-atoms, we determine ${a}_{1{\rm{S}}}/h=\mathrm{1,420,404.8}\pm 1.1(\mathrm{stat.})\pm 5.6\,(\mathrm{sys.})\,\text{kHz}$ in a 1-T magnetic field, consistent with expectations for hydrogen. At this level, our measurement is sensitive to the internal structure of the antiproton, which contributes at about 40 ppm and is approaching the limit of existing theoretical analyses. The gains we report are the product of marked advances in magnetic trap field control, stabilization and characterization; anti-atom spin-state manipulation; and improved antihydrogen accumulation rate.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Disorder-induced spin excitation continuum and spin-glass ground state in the inverse spinel CuGa 2 O 4

Spinel-structured compounds serve as prototypical examples of highly frustrated systems and are promising candidates for realizing the long-sought quantum spin liquid (QSL) state. However, structural disorder is inevitable in many real QSL candidates and its impact remains a topic of intense debate. In this work, we conduct comprehensive investigations on CuGa 2 ⁢ O 4 , a spinel compound with significant structural disorder, focusing on its thermodynamic properties and spectroscopic behaviors. No long-range magnetic order is observed down to ∼80 mK, as evidenced by magnetic susceptibility, specific-heat, and elastic neutron scattering measurements. More intriguingly, inelastic neutron scattering experiments reveal a broad gapless continuum of magnetic excitations around the Brillouin zone boundary, resembling the magnetic excitation spectra expected for a QSL. Nevertheless, a spin-freezing transition at 𝑇 f ≈ 0.88 K is identified from the cusp in the dc susceptibility curves, where a bifurcation between zero-field-cooling and field-cooling curves occurs. Furthermore, ac susceptibility measurements show a peak close to 𝑇 f at low frequency, which shifts to higher temperature with increasing frequency. These results show that CuGa 2 ⁢ O 4 has a spin-glass ground state, consistent with the establishment of short-range order inferred from the specific-heat measurements. Collectively, these results illustrate the crucial role of disorder in defining the excitation spectrum out of the disordered ground state. Furthermore, our findings shed light onto the broader class of 𝐴⁢𝐵 2 ⁢O 4 spinels and advance our understanding of the spin dynamics in magnetically disordered systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1973

Attitude control of a spinning flexible spacecraft

The dynamics of rotational motion of a spinning orbiting spacecraft consisting of two rigid bodies connected by a flexible joint and arbitrary number of flexible appendages (two of which are flexible massless booms having masses on their tips) is analyzed. Active attitude control is provided by momentum exchange devices (e.g. control moment gyroscopes) or a mass expulsion system. The linearized equations of motion describing the vehicle are presented, and a large scale digital simulation that has been developed at the Marshall Space Flight Center is presented. A simplified model of the geometrically complex vehicle is selected to make it analytically tractable. The simplified model consists of a single rigid core body with two attached flexible massless booms having tip masses. The states of the vehicle are defined as small perturbations about its steady-state spin. An analysis is performed to determine the domain of stability.

Seltzer, S. M.↗
NASA NTRS2003

A Solar System Survey of Forced Librations in Longitude

Physical librations in longitude are forced periodic variations of a body's rotation rate. If the torque producing the librations can be calculated, then observations of the phase and amplitude of librations can provide information on mass distribution, and effective strength of the body. In the near future prospects for observing physical librations look quite promising. Radio interferometric observations of Venus and Mercury may yield sufficiently accurate rotational observations that librations there may be visible. Range measurements from Earth to networks of landed instrument packages on Mars are likely to yield librational data there as well. We compute expected libration amplitudes from physical and orbital parameters of a set of planets and satellites partially motivated by a desire to identify candidates for future observations. Solar system bodies occupy one of three general rotation states: non-resonant states, resonant states, and the synchronous resonant state. Analytical treatments of forced librations were initially motivated by the Moon. Lunar librations were predicted by Newton, first detected telescopically by Bessel, and definitively resolved through lunar laser ranging which has led to quite thorough analysis of of librations for the synchronous case. The synchronous resonant state is commonly observed among satellites. The only known body to exist in a non-synchronous resonance is Mercury which exists in a 3:2 resonance, completing three rotations for every two revolutions about the sun. The analysis of Goldreich and Peale has lead to improved understanding of the general case of half integer resonance states. The dynamics of forced librations in non-resonant rotators has received less attention. While there are few cases in which non-resonant forced librations have been observed, Earth is an important exception, and current observing techniques may have the capacity to detect them on Venus. A comprehensive observing program spanning a range of solar system bodies can address an array of geophysical issues involving interior mass distribution of planets, satellites, and asteroids. Calculations of expected librations can supply amplitude estimates helpful in identifying the likelihood of detecting librations observationally. We present a survey of expected libration amplitudes for a subset of solar system bodies, identifying those bodies with amplitudes likely to be detectable, and commenting on spin state, and radial structure implications.

Comstock, R. L.↗
DOE OSTI2025

Ultranarrow electroluminescence from magnetic excitons in the van der Waals antiferromagnetic semiconductor NiPS 3

Electrically driven light emission from two-dimensional (2D) semiconducting materials has enabled numerous optoelectronic technologies, including light-emitting diodes, solid-state lasers, and single-photon sources for quantum communication. Here we report ultranarrow electroluminescence from the magnetic excitonic state of the van der Waals antiferromagnetic semiconductor NiPS 3 . This electroluminescence is enabled by the fabrication of gate-tunable NiPS 3 devices that remain electrically conductive below the antiferromagnetic ordering temperature of 155 K, ultimately allowing field-effect mobilities of 1.3 cm 2 V –1 s –1 and 4.5 cm 2 V –1 s –1 to be directly measured at room temperature and 7 K, respectively. By applying a high-frequency square wave voltage to the gate electrode of the resulting field-effect transistors, electroluminescence is capacitively induced from the magnetic excitons of NiPS 3 . Due to the coupling of these excitons with the underlying NiPS 3 antiferromagnetic order, the electroluminescence has an ultranarrow linewidth of 1 meV and a high degree of linear polarization (ρ = 0.78). In addition to facilitating fundamental studies of the coupling between spin states and excitons in van der Waals magnetic semiconductors, this work will accelerate the development of emerging 2D opto-spintronic applications.

two-dimensional materials↗
DOE OSTI2025

Differential Ligation Alters Electronic State and Coupling Signals of Iron-Sulfur Clusters in Flavin-Based Electron Bifurcation

Flavin-based electron bifurcation (FBEB) is employed by microorganisms for controlling pools of redox equivalents by reversibly splitting electron pairs into high- and low-energy levels from an initial midpoint potential. Our ability to harness this phenomenon is crucial for biocatalytic design which is limited by our understanding of energy coupling in the bifurcation system. In Pyrococcus furiosus, FBEB is carried out by the NADH-dependent ferredoxin:NADP+-oxidoreductase (NfnSL), coupling the uphill reduction of ferredoxin in NfnL to the downhill reduction of NAD+ in NfnS from oxidation of NADPH. Flanking the bifurcating flavin are two site-differentiated iron-sulfur clusters; the nearest is a glutamate-ligated [4Fe-4S] cluster in NfnL. Recent biochemical experiments substituting the native glutamate with cysteine led to loss of coupling between the uphill and downhill pathways, in contrast to the tight thermodynamic coupling in the native system. To understand how this decoupling is biochemically manifested by the cysteine-substituted [4Fe-4S] in NfnL, we employed electron paramagnetic resonance (EPR) spectroscopy to identify changes in electronic architecture and square wave voltammetry (SWV) to probe thermodynamic shifts produced by the substitution. We observed notable g-value shifts in the EPR for the cysteine-substituted iron-sulfur cluster in addition to significant downward shifts in the redox potential, as well as the disappearance of several low-field signals observed in the native NfnSL complex. These results suggest the site-differentiated glutamate residue facilitates higher spin states in the [4Fesingle bond4S] cluster to bridge energetic gaps in electron transfer to the bifurcating flavin in the native complex, preventing unwanted short-circuiting seen in the cysteine-substituted complex.

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

Fractional Skyrmion Tubes in Chiral‐Interfaced 3D Magnetic Nanowires

Magnetic skyrmions are chiral spin textures with rich physics and great potential for unconventional computing. Typically, skyrmions form in bulk crystals with reduced symmetry or ultrathin film multilayers involving heavy metals. Here, the formation of fractional Bloch skyrmion tubes at room temperature is demonstrated by 3D printing ferromagnetic double‐helix nanowires with two regions of opposite chirality. Using X‐ray microscopy and micromagnetic simulations, it is shown that the coexistence of vortex and anti‐parallel spin states induces the formation of fractional skyrmion tubes at zero magnetic fields, minimizing the energy cost of breaking the coupling between geometric and magnetic chirality. Control over zero‐field states is also demonstrated, including pure vortex, or mixed skyrmion‐vortex states, highlighting the magnetic reconfigurability of these 3D nanowires. This work shows how interfacing chiral geometries at the nanoscale can enable advanced forms of topological spintronics.

X-ray microscopy↗
DOE OSTI2025

Analytic reconstruction with massive particles: one-loop amplitudes for $0\to \overline{q} qt\overline{t}H$

We present an analytic reconstruction of one-loop amplitudes for the process $0\to \overline{q} qt\overline{t}H$. Our calculation is a novel use of analytic reconstruction, retaining explicit covariance in the massive spin states through the massive spinor-helicity formalism. The analytic reconstruction relies on embedding the massive five-point kinematics in a fully massless eight-point phase space while still building a minimal ansatz directly in the five-point phase space. In order to obtain compact analytic expressions it is necessary to identify suitable partial fraction decompositions and extract common numerator factors, which we achieve through careful inspection of limits in which pairs of denominators vanish. We find that the resulting amplitudes are more numerically efficient than ones computed using automatic methods but that the gains are not as significant as in the massless case, at least at present. The method opens the door to applications at two-loop order, where numerical efficiency and improvements in the reconstruction methodology are more crucial, especially with regards to the number of free parameters in the ansatz.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

High-Pressure Polymorphism in Silver Ferrite Delafossite, AgFeO 2

The delafossites are a class of layered metal oxides that are notable for being able to exhibit optical trans- parency alongside an in-plane electrical conductivity, making them promising platforms for the development of transparent conductive oxides. Pressure-induced polymorphism offers a direct method for altering the electrical and optical properties in this class, and although the copper delafossites have been studied extensively under pressure, the silver delafossites remain only partially studied. We report two new high-pressure polymorphs of silver ferrite delafossite, AgFeO 2 , that are stabilized above ~6 GPa and ~14 GPa. In situ X-ray diffraction and vibrational spectroscopy measurements are used to examine the structural changes across the two phase transitions. The high-pressure structure between 6–14 GPa is assigned as a monoclinic C2/c structure that is analogous to the high-pressure phase reported for AgGaO 2 . As a result, nuclear resonant forward scattering reveals no change in the spin state or valence state at the Fe 3+ site up to 15.3 GPa.

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

Real-Space Quantification of Exciton Localization in Acene Crystals Using Wannier Function Decomposition

Here, we introduce the Wannier function decomposition of excitons (WFDX) method to quantify exciton localization in solids within the ab initio Bethe-Salpeter equation framework. By decomposing each Bloch exciton wave function into products of single-particle electron and hole maximally localized Wannier functions, this real-space approach provides well-defined orbital- and spatial-resolved measures of both Frenkel and charge-transfer excitons at low computational cost. We apply WFDX to excitons in acene crystals, quantifying how the number of rings, the exciton spin state, and the center-of-mass momentum affect spatial localization. Additionally, we show how this real-space representation reflects structural nonsymmorphic symmetries that are hidden in standard reciprocal-space descriptions. We demonstrate how the WFDX framework can be used to efficiently interpolate exciton expansion coefficients in reciprocal-space and outline how it may facilitate evaluation of observables involving position operators, highlighting its potential as a general tool for both analyzing and computing excitonic properties in solids.

Tao, Zui [University of California, Berkeley, CA (↗
DOE OSTI2024

Improving Predictions of Spin-Crossover Complex Properties through DFT Calculations with a Local Hybrid Functional

We conducted a study on the performance of the local hybrid exchange-correlation functional PBE0r for a set of 95 experimentally-characterized iron spin crossover (SCO) complexes. The PBE0r functional is a variant of PBE0 where the exchange correction is restricted to on-site terms formulated within the basis of local orbitals. We determine the free parameters of the PBE0r functional against experimental data and other hybrid functionals. With a Hartree-Fock (HF) exchange factor of 4%, the PBE0r functional accurately reproduces the electronic and free energy trends predicted in prior DFT studies for these 95 complexes using the B3LYP functional. Larger values of HF exchange stabilize high-spin states. The PBE0r-predicted bond lengths tend to exceed the experimental bond lengths, and bond lengths are less sensitive to HF exchange. The predicted SCO transition temperatures T 1/2 from PBE0r correlate moderately with the experimental transition temperatures, showing a slight improvement compared to the previous modB3LYP-predicted T 1/2 . Furthermore, this study suggests the PBE0r functional as computationally cost-effective and offers the possibility of simulating larger complexes with accuracy comparable to other global hybrid functionals, provided the HF exchange parameter is carefully optimized.

25 ENERGY STORAGE↗
DOE OSTI2025

Quantum Monte Carlo Benchmarking of Molecular Adsorption on Graphene-Supported Single Pt Atom

The precise understanding of adsorption energetics and molecular geometry at catalytic sites is fundamental for advancing catalysis, particularly under the constraints of resource efficiency and environmental sustainability. Here, this study benchmarks the performance of density functional theory (DFT) calculations against diffusion Monte Carlo (DMC) calculations for adsorption properties of small gas molecules relevant to CO oxidation—namely O 2 , CO, CO 2 , and atomic oxygen—on a single Pt atom supported by pristine graphene. Our findings reveal that DMC calculations provide a significantly different landscape of adsorption energetics compared to DFT results. Notably, DFT predicts different lowest-energy configurations and spin states, particularly for O 2 , which suggests potential discrepancies in predicting the catalytic behavior. Furthermore, this study identifies the critical issue of CO poisoning, highlighted by the large disparity between the DMC adsorption energies of O 2 (−1.23(2) eV) and CO (−3.37(1) eV), which can inhibit the catalytic process. These results emphasize the necessity for more sophisticated computational approaches in catalysis research, aiming to refine the prediction accuracy of reaction mechanisms and to enhance the design of more effective catalysts.

Ahn, Jeonghwan [University of Illinois at Urbana-C↗
DOE OSTI2025

Quantum-amplified global-phase spectroscopy on an optical clock transition

Optical lattice clocks are at the forefront of precision metrology, operating near a standard quantum limit set by quantum noise. Harnessing quantum entanglement offers a promising route to surpass this limit; however, there are practical difficulties in terms of scalability and measurement resolution requirements. Here we adapt the holonomic quantum gate concept to develop a new Rabi-type ‘global-phase spectroscopy’ that uses the detuning-sensitive global Aharonov–Anandan phase19. With this approach, we can demonstrate quantum-amplified time-reversal spectroscopy on an optical clock transition that achieves directly measured 2.4(7) dB metrological gain and 4.0(8) dB improvement in laser noise sensitivity beyond the standard quantum limit. To this end, we introduce rotary echo to protect the dynamics from inhomogeneities in light–atom coupling and implement a laser-noise-cancelling differential measurement through symmetric phase encoding in two nuclear spin states. Our technique is not limited by measurement resolution, scales easily because of the global nature of entangling interaction and exhibits high resilience to typical experimental imperfections. As a result, we expect it to be broadly applicable to next-generation atomic clocks and other quantum sensors approaching the fundamental quantum precision limits.

Zaporski, Leon [Massachusetts Institute of Technol↗