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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 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

The unusual symmetry of hexafluoro-o-xylene—A microwave spectroscopy and computational study

The rotational constants and quartic centrifugal distortion coefficients of hexafluoro-o-xylene were precisely derived from the 8 GHz to 18 GHz gas phase microwave spectrum. In addition, the rotational constants of all singly substituted 13 C isotopologues were determined. Instead of the intuitively expected symmetry of C 2v , as in o-xylene, calculations with a variety of methods (B3LYP, CAM-B3LYP, ωB97XD, MP2, and coupled-cluster singles, doubles, and perturbative triples) predict a C 2 symmetry structure in which the two CF 3 groups rotate in opposite directions by about 16°. While the experimental results in this study are not capable of proving this unusual symmetry, they can support future microwave, gas phase electron diffraction or nuclear magnetic resonance studies. From the presented data, a preliminary r 0 structure was determined, reproducing the experimental rotational constants with deviations of no more than 15 kHz. Analysis of the interactions between the two CF 3 groups using an effective fragment potential approach identifies two major contributions to their interaction, due to exchange-repulsion and electrostatic repulsion, with electrostatic repulsion responsible for the barrier at the C 2v geometry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Skyrmions Near Defects

We study the impact of an exchange-reducing defect on a skyrmion for a thin film of finite thickness. Attraction of the skyrmion to a defect is demonstrated in a lattice model by computing the micromagnetic energy accounting for the exchange, Dzyaloshinskii-Moriya interaction, magnetic anisotropy, and dipole-dipole coupling. The spiraling dynamics of the skyrmion towards the defect is illustrated by solving numerically the full Landau-Lifshitz-Gilbert equations on a lattice and, independently, the Thiele equation, with the two methods in agreement with each other. We find that the skyrmion deforms when approaching the defect. Here, deformation is small in the parameter space far from the phase boundary that determines stability of skyrmions. It increases dramatically near the phase boundary, leading to the transformation of the skyrmion by the defect into a snake-like magnetic domain.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Investigation of the role of hydrogen molecules in 1D simulation of divertor detachment

The role of neutral and charged hydrogenic molecules in detached regimes of tokamak plasmas is investigated using a simplified 1D numerical model. Using MAST Upgrade like conditions, simulations are implemented to study the rollover of target flux Γ in upstream density scan. It is found that if H 2 and H 2 + are considered in simulations a lower target temperature and a larger upstream density will be required to trigger divertor detachment under the same input power and particle flux, and the critical detachment threshold (the critical ratio of upstream static pressure to the power entering the recycling region) is found to be $^{ρ_{up}}_{ρ_{recl}}$ ~ 8.1 NMW -1 at rollover. Molecule–plasma interactions are found to be as crucial as atom–plasma interactions during divertor detachment, both of which account for the majority of plasma momentum loss in the cases studied here. Further analysis of the momentum loss decomposition shows molecule-plasma elastic collisions dominate molecule-plasma interactions, while molecular charge exchange cannot effectively reduce plasma momentum. In terms of H alpha emission, a strong rise of H alpha signal is found to be due to molecular excitation channels when the upstream density further increases after rollover.

SD1D↗
DOE OSTI2020

Confinement, reduced entanglement, and spin-glass order in a random quantum spin-ice model

In this work, we study an effective spin model derived perturbatively from a random transverse-field Ising model on the pyrochlore lattice. The model consists of spin configurations on the pyrochlore lattice, restricted to the spin-ice subspace, with spins interacting with random Ising exchange couplings as well as ring exchanges along the hexagons of the lattice. This model is studied by exact diagonalization up to N=64 site systems. Furthermore, we calculate spin-glass correlation functions and local entanglement entropy S T between spins in a single tetrahedron and the rest of the system. We find that the model undergoes two phase transitions. At weak randomness the model is in a quantum spin-ice phase where S T =ln 6. Increasing randomness, at low transverse fields, first leads to a frozen phase, with long-range spin-glass order and S T =ln 2 corresponding to the Cat states associated with Ising order. Further increase in randomness leads to a random resonating-hexagon phase with a frozen backbone of spins and a broad distribution of entanglement entropies. The implications of these studies for non-Kramers rare-earth pyrochlores are discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Spin and charge density waves in quasi-one-dimensional KMn 6 Bi 5

The recent observation that pressure could suppress antiferromagnetic (AFM) order in quasi-one-dimensional AMn 6 Bi 5 Mn-cluster chain materials (A=Na, K, Rb, and Cs) and lead to a superconducting dome offers an alternative Mn-based class of materials with which to study unconventional superconductivity. Using neutron diffraction, we elucidate the exact nature of the previously unknown AFM ground state of KMn 6 Bi 5 and report finding transverse incommensurate spin density waves (SDWs) for the Mn atoms with a propagating direction along the chains. The SDWs have distinct refined amplitudes of ~2.46μ B for the Mn atoms in the pentagons and ~0.29μ B with a large standard deviation for Mn atoms at the center between the pentagons. AFM coupling dominates both the nearest-neighbor Mn-Mn interactions within the pentagon and next-nearest-neighbor Mn-Mn interactions out of the pentagon (along the propagating wave). The SDWs exhibit both local and itinerant characteristics potentially due to cooperative interactions between local magnetic exchange and conduction electrons. Single crystal x-ray diffraction below the AFM transition revealed satellite peaks originating from charge density waves along the chain direction with a q vector twice as large as that of the SDW, pointing to a strong real space coupling between them. Additionally, we report a significant magnetoelastic effect during the AFM transition, especially along the chain direction, observed in temperature-dependent x-ray powder diffraction. Our work not only reveals fascinating intertwined spin, charge, and lattice orders in one-dimensional KMn 6 Bi 5 , but also provides an essential piece of information on its magnetic structure to understand the mechanism of superconductivity in this Mn-based family.

1-dimensional systems↗
DOE OSTI2024

Inflaton production of scalar dark matter through fluctuations and scattering

We study the effects on particle production of a Planck-suppressed coupling between the inflaton and a scalar dark matter candidate, X. In the absence of this coupling the dominant source for the relic density of X is the long wavelength modes produced from the scalar field fluctuations during inflation. In this case, there are strong constraints on the mass of the scalar and the reheating temperature after inflation from the present-day relic density of X (assuming X is stable). When a coupling σ⁢Φ 2 ⁢X 2 is introduced, with σ = ˜σm$^{2}_{Φ}$/$M$$^{2}_{P}$ ~10 –10 ⁢ ˜σ, where m Φ is the inflaton mass, the allowed parameter space begins to open up considerably even for ˜σ as small as ≳10 –7 . For ˜σ ≳ $\frac{9}{16}$, particle production is dominated by the scattering of the inflaton condensate, either through single graviton exchange or the contact interaction between Φ and X. In this regime, the range of allowed masses and reheating temperatures is maximal. For 0.004 < ˜σ < 50, constraints from isocurvature fluctuations are satisfied, and the production from parametric resonance can be neglected.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Spin-Charge-Lattice Coupling across the Charge Density Wave Transition in a Kagome Lattice Antiferromagnet

Understanding spin and lattice excitations in a metallic magnetic ordered system forms the basis to unveil the magnetic and lattice exchange couplings and their interactions with itinerant electrons. Kagome lattice antiferromagnet FeGe is interesting because it displays a rare charge density wave (CDW) deep inside the antiferromagnetic ordered phase that interacts with the magnetic order. Here, we use neutron scattering to study the evolution of spin and lattice excitations across the CDW transition 𝑇 CDW in FeGe. While spin excitations below ∼100 meV can be well described by spin waves of a spin-1 Heisenberg Hamiltonian, spin excitations at higher energies are centered around the Brillouin zone boundary and extend up to ∼180 meV consistent with quasiparticle excitations across spin-polarized electron-hole Fermi surfaces. Furthermore, 𝑐-axis spin wave dispersion and Fe-Ge optical phonon modes show a clear hardening below 𝑇 CDW due to spin-charge-lattice coupling but with no evidence of a phonon Kohn anomaly. By comparing our experimental results with density functional theory calculations in absolute units, we conclude that FeGe is a Hund’s metal in the intermediate correlated regime where magnetism has contributions from both itinerant and localized electrons arising from spin polarized electronic bands near the Fermi level.

charge density waves↗
DOE OSTI2026

Disorder-induced spin-cluster magnetism in a doped kagome spin liquid candidate

The search for new quantum spin liquid materials relies on systems with strong frustration such as spins on an ideal kagome lattice. However, lattice imperfections can have substantial effects which are as yet not well understood. In recent work, the two-dimensional kagome system YCu 3 ⁢(OH) 6 ⁢[(Cl 𝑥 ⁢Br (1−𝑥) ) 3−𝑦 ⁢(OH) 𝑦 ] has emerged as a leading candidate hosting a Dirac spin liquid which appears to survive at least for 𝑥 < 0.4, associated with alternating-bond-hexagon (ABH) disorder. Here in magnetic samples with 𝑥 = 0.58, 𝑦 = 0.1 we report unusual in-plane ferromagnetic canting (FM) of the in-plane antiferromagnet (AFM), with an unusually wide regime of short-ranged order, and propose theoretical models to explain this behavior. First, we show that Kitaev-type exchanges naturally arise on the kagome lattice to second order in the known Dzyaloshinskii-Moriya exchanges, and that these interactions can produce the unusual in-plane FM canting from antichiral AFM. Second, we propose a phenomenological model of weakly FM-canted spin clusters to describe the short-ranged regime and analyze quantum fluctuations in an ABH toy model to show how ABH disorder can stabilize this regime. Here, the combination of experimental observation and theory suggests that kagome-Kitaev interactions and ABH disorder are necessary for describing the magnetic fluctuations in this family of materials, with potential implications for the proposed proximate spin liquid phase.

Seth, Arnab [Georgia Institute of Technology, Atla↗
DOE OSTI2026

Subsets of geostationary satellite data over international observing network sites for studying the diurnal dynamics of energy, carbon, and water cycles

The latest generation of geostationary satellites provide Earth observations similar to widely used polar-orbiting sensors but at intervals as frequently as every 5–10 min, making them ideal for studying the diurnal dynamics of land–atmosphere interactions. The NASA Earth Exchange (NEX) group created the GeoNEX datasets by collating data from several geostationary platforms, including GOES-16/17/18, Himawari-8/9, and GK-2A, and placing them on a common grid to facilitate use by the Earth science community. Here, we document the GeoNEX Coincident Ground Observations (GeCGO) dataset for terrestrial ecosystem studies and provide examples for its use. Currently, GeCGO provides GOES-16 Advanced Baseline Imager (ABI) data over a 10 km × 10 km area surrounding 1586 network sites across the Americas. GeCGO makes it easy to compare the time series of geostationary data with the diurnal ground observations, including carbon/water fluxes and aerosol optical depth, and is extensible to other regions. We also develop GeoNEXTools to facilitate analyses that require both GeoNEX data and other NASA satellite data. The objectives of this paper are to introduce GeCGO and GeoNEXTools and demonstrate their applications. First, we describe the details of GeCGO and GeoNEXTools. Second, we explain how GeCGO can be integrated with other satellite data. Finally, we showcase comparisons between GeCGO and observations from three ground-based networks. GeCGO is available at https://doi.org/10.25966/y5pe-xp41 (Hashimoto et al., 2025).

Hashimoto, Hirofumi [NASA Ames Research Center (AR↗
DOE OSTI2022

Ferromagnetism and doublon localization in a Wannier-Hubbard chain

We derive a “Wannier-Hubbard” model consisting of an array of overlapping atomic orbitals interacting via a local Coulomb interaction. Transforming to an orthogonal Wannier basis set, the resulting Hamiltonian displays long-range hopping and interactions, with new terms such as correlated hopping and ferromagnetic direct exchange, among others. We numerically study the one-dimensional version of the model at half-filling using the density matrix renormalization group method, unveiling a rich phase diagram as a function of the interaction U and the overlap s with metallic and ferromagnetic phases separated by a ferrimagnetic region. Our results indicate a path toward understanding emergent phases under pressure and beyond standard model Hamiltonians.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Measuring Muon Antineutrino Charged-Current Interactions Without Mesons in the Final State, in the NOvA Near Detector

NOvA is a long-baseline neutrino experiment based at Fermilab in the US, with the primary aim of measuring neutrino and antineutrino oscillations. This will enhance our understanding of electroweak interactions by measuring the neutrino mixing angles, CP-violating phase and neutrino mass ordering. To measure these oscillations, we first need to have a deep understanding of how neutrinos and antineutrinos interact with matter. Antineutrino interaction cross sections are, at present, particularly poorly constrained, and processes such as meson exchange currents are not well understood in the antineutrino sector. This analysis will develop a cross-section measurement of muon antineutrino interactions without mesons (e.g. pions or kaons) in the final state, in the NOvA near detector. A high-statistics, high-purity sample is obtained through a cut-based selection process implementing machine learning techniques. The sample is dominated by quasi-elastic and meson exchange current interactions which are sensitive to nuclear effects such as Final-State Interactions. The cross section will be extracted as a function of the incoming neutrino energy and the kinematics of the outgoing particles.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Measuring Muon Antineutrino Charged-Current Interactions without Mesons in the Final State, in the NOvA Near Detector

NOvA is a long-baseline neutrino experiment based at Fermilab in the US, with the primary aim of measuring neutrino and antineutrino oscillations. This will enhance our understanding of electroweak interactions by measuring the neutrino mixing angles, CP-violating phase and neutrino mass ordering. To measure these oscillations, we first need to have a deep understanding of how neutrinos and antineutrinos interact with matter. Antineutrino interaction cross sections are, at present, particularly poorly constrained, and processes such as meson exchange currents are not well understood in the antineutrino sector. This analysis will develop a cross-section measurement of muon antineutrino interactions without mesons (e.g. pions or kaons) in the final state, in the NOvA near detector. A high-statistics, high-purity sample is obtained through a cut-based selection process implementing machine learning techniques. The sample is dominated by quasi-elastic and meson exchange current interactions which are sensitive to nuclear effects such as Final-State Interactions. The cross section will be extracted as a function of the incoming neutrino energy and the kinematics of the outgoing particles. This presentation will give an overview of the analysis and discuss progress towards obtaining the cross-section measurement.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Magnetization dynamics with time-dependent spin-density functional theory: Significance of exchange-correlation torques

In spin-density functional theory (SDFT) for noncollinear magnetic materials, the Kohn-Sham system features exchange-correlation (xc) scalar potentials and magnetic fields. The significance of the xc magnetic fields is not very well explored; in particular, they can give rise to local torques on the magnetization, which are absent in standard local and semilocal approximations. Here, exact benchmark solutions for a five-site extended Hubbard lattice at half filling and in the presence of spin-orbit coupling are compared with SDFT results obtained using orbital-dependent exchange-only approximations. The magnetization dynamics following short-pulse excitations is found to be reasonably well described in the exchange-only approximation for weak to moderate interactions. For stronger interactions and near transitions between magnetically ordered and frustrated phases, exchange and correlation torques tend to compensate each other and must both be accounted for.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Measurement of exclusive 𝜋 + -argon interactions using ProtoDUNE-SP

We present the measurement of 𝜋 + -argon inelastic cross sections using the ProtoDUNE single-phase liquid argon time projection chamber in the incident 𝜋 + kinetic energy range of 500–800 MeV in multiple exclusive channels (absorption, charge exchange, and the remaining inelastic interactions). The results of this analysis are important inputs to simulations of liquid argon neutrino experiments such as the Deep Underground Neutrino Experiment and the Short Baseline Neutrino program at Fermi National Accelerator Laboratory. They will be employed to improve the modeling of final state interactions within neutrino event generators used by these experiments, as well as the modeling of 𝜋 + -argon secondary interactions within the liquid argon. This is the first measurement of 𝜋 + -argon absorption at this kinetic energy range as well as the first ever measurement of 𝜋 + -argon charge exchange.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Reggeization of the Pion Exchange in Pion Photoproduction

At high energies, the production of light mesons induced by a photon beam interacting with a nucleon target is governed by the exchange of Regge trajectories in the t-channel. In charge-exchange reactions at small momentum transfer, unnatural parity exchanges, such as pion exchange, dominate. The point-like nature of the photon–pion interaction makes the pion photoproduction reaction an excellent way to study the pion exchange mechanism. However, the nucleon Born terms are required to ensure that the scattering amplitude is gauge invariant. The gauge invariance of the pion exchange amplitude is crucial in approaching its reggeization properly. Here we discuss a novel strategy to reggeize the pion pole which considers explicitly the exchange in the t-channel of all the mesons in the pion trajectory. Each of these exchanges contributes with a pole in spin, known as a Regge pole, and we perform their summation analytically.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Heterobilayer moiré magnets: Moiré skyrmions and commensurate-incommensurate transitions

In this work, we study untwisted heterobilayers of ferromagnetic and antiferromagnetic van der Waals materials, with in particular a Dzyaloshinskii-Moriya interaction in the ferromagnetic layer. A continuum low-energy field theory is utilized to study such systems. We develop a phase diagram as a function of the strength of interlayer exchange and Dzyaloshinskii-Moriya interactions, combining perturbative and strong coupling analyses with numerical simulations using Landau-Lifshitz-Gilbert equations. Various moiré-periodic commensurate phases are found, and the commensurate-incommensurate transition is discussed. Among the commensurate phases, we observe an interesting skyrmion lattice phase wherein each moiré unit-cell hosts one skyrmion.

2-dimensional systems↗
DOE OSTI2026

Quasielastic $\overrightarrow{^{3}He}$ $(\overrightarrow{e},e′)$ asymmetry in the threshold region with a longitudinally polarized target

We report on the measurements of the double-spin asymmetry from electron- 3 He scattering in the threshold region of two- and three-body breakup of 3 He for 4-momentum transfer values of 0.1 and 0.2 (GeV/c) 2 . The measurement was done at Jefferson Lab using a polarized 3 He target with its spin aligned parallel to the beam direction. This asymmetry is sensitive to a combination of spin-dependent response functions not previously measured and may highlight differences in two body forces, meson-exchange currents and final-state interactions. The results of this measurement serve as a test of our understanding of few-body systems. When compared with calculations from plane wave impulse approximation and Faddeev calculations, we found that the latter, which use modern nuclear potentials and prescriptions for meson-exchange currents, demonstrate an overall good agreement with data.

Few-body nuclei↗