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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 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Theoretical Investigation of the Oxygen Reduction Reaction over Platinum Catalysts Supported by Multi-Edged Vertically Aligned Carbon Nanofiber for Electrocatalyst Preparation

Vertically aligned carbon nanofibers (VACNFs) are promising supports for oxygen reduction reaction (ORR) electrocatalysts in fuel cells. Although experimentally these catalytic systems have shown great potential, there is lack of molecular understanding of the catalytic sites and reaction mechanisms. This work investigated the origin of the ORR reactivities of the platinum catalysts on multi-edged VACNFs (Pt/VACNF) using a multiscale modeling approach combining Density Functional Theory (DFT) and classical Molecular Dynamics (MD) simulations. Based on the ReaxFF potential, here all nanoscale Pt particles (Pt 55 , P 100 , and Pt 147 ) are stabilized by the open edges located axially along the VACNF walls. The calculated first-shell coordination numbers, CN, of surface Pt atoms are 6.63, 7.27, and 7.85, respectively, suggesting that the percentage of low coordination sites increases as the particle size decreases. The adsorption energies of OOH, O, and OH on Pt-55 were systematically probed using DFT calculations. These adsorption energies retain a linear correlation against the generalized coordination numbers ($\overline{CN}$). For Pt nanoparticles supported on VACNF, we found that the OOH and OH bind stronger than on Pt (111) by 0.14 and 0.17 eV, respectively, which can hinder the ORR activity with lower limiting potential than Pt (111). Our theoretical prediction is in good agreement with the linear sweeping voltammetry that revealed a left shift of the half-wave potential.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Limited surface impacts of the January 2021 sudden stratospheric warming

Subseasonal weather prediction can reduce economic disruption and loss of life, especially during “windows of opportunity” when noteworthy events in the Earth system are followed by characteristic weather patterns. Sudden stratospheric warmings (SSWs), breakdowns of the winter stratospheric polar vortex, are one such event. They often precede warm temperatures in Northern Canada and cold, stormy weather throughout Europe and the United States - including the most recent SSW on January 5th, 2021. Here we assess the drivers of surface weather in the weeks following the SSW through initial condition “scrambling” experiments using the real-time CESM2(WACCM6) Earth system prediction framework. We find that the SSW itself had a limited impact, and that stratospheric polar vortex stretching and wave reflection had no discernible contribution to the record cold in North America in February. Instead, the tropospheric circulation and bidirectional coupling between the troposphere and stratosphere were dominant contributors to variability.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

High-frequency heating of the solar wind triggered by low-frequency turbulence

The fast solar wind’s high speeds and non-thermal features require that considerable heating occurs well above the Sun’s surface. Two leading theories seem incompatible: low-frequency ‘Alfvénic’ turbulence, which transports energy outwards and is observed ubiquitously by spacecraft but seems insufficient to explain the observed dominance of ion over electron heating; and high-frequency ion-cyclotron waves, which explain the non-thermal heating of ions but lack an obvious source. Here we argue that the recently proposed ‘helicity barrier’ effect, which limits electron heating by inhibiting the turbulent cascade of energy to the smallest scales, can unify these two paradigms. Our six-dimensional simulations show how the helicity barrier causes the large-scale energy to grow through time, generating small parallel scales and high-frequency ion-cyclotron-wave heating from low-frequency turbulence, while simultaneously explaining various other long-standing observational puzzles. Furthermore, the predicted causal link between plasma expansion and the ion-to-electron heating ratio suggests that the helicity barrier could contribute to key observed differences between fast and slow wind streams.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

First observation of Λ c + → Λ K + π 0 and evidence of Λ c + → Λ K + π + π −

We present the first observation of the singly Cabibbo-suppressed decay Λ c + → Λ K + π 0 with a significance of 5.7 σ and the first evidence of Λ c + → Λ K + π + π − decay with a significance of 3.1 σ , based on e + e − annihilation data recorded by the BESIII detector at the BEPCII collider. The data correspond to an integrated luminosity of 6.4 fb − 1 , in the center-of-mass energy range from 4.600 to 4.950 GeV. We determine the branching fractions of Λ c + → Λ K + π 0 and Λ c + → Λ K + π + π − relative to their Cabibbo-favored counterparts to be B ( Λ c + → Λ K + π 0 ) B ( Λ c + → Λ π + π 0 ) = ( 2.09 ± 0.3 9 stat ± 0.0 7 syst ) × 10 − 2 and B ( Λ c + → Λ K + π + π − ) B ( Λ c + → Λ π + π + π − ) = ( 1.13 ± 0.4 1 stat ± 0.0 6 syst ) × 10 − 2 , respectively. Moreover, by combining our measured result with the world average of B ( Λ c + → Λ π + π 0 ) , we obtain the branching fraction B ( Λ c + → Λ K + π 0 ) = ( 1.49 ± 0.2 7 stat ± 0.0 5 syst ± 0.0 8 ref ) × 10 − 3 . This result significantly departs from theoretical predictions based on quark S U ( 3 ) flavor symmetry, which is underpinned by the presumption of meson pair S -wave amplitude dominance. Published by the American Physical Society 2024

Astronomy & Astrophysics↗
DOE OSTI2022

Effective Model for Fractional Topological Corner Modes in Quasicrystals

High-order topological insulators (HOTIs), as generalized from topological crystalline insulators, are characterized with lower-dimensional metallic boundary states protected by spatial symmetries of a crystal, whose theoretical framework based on band inversion at special k points cannot be readily extended to quasicrystals because quasicrystals contain rotational symmetries that are not compatible with crystals, and momentum is no longer a good quantum number. In this work, we develop a low-energy effective model underlying HOTI states in 2D quasicrystals for all possible rotational symmetries. By implementing a novel Fourier transform developed recently for quasicrystals and approximating the long-wavelength behavior by their large-scale average, we construct an effective k · p Hamiltonian to capture the band inversion at the center of a pseudo-Brillouin zone. We show that an in-plane Zeeman field can induce mass kinks at the intersection of adjacent edges of a 2D quasicrystal topological insulators and generate corner modes (CMs) with fractional charge, protected by rotational symmetries. Our model predictions are confirmed by numerical tight-binding calculations. Furthermore, when the quasicrystal is proximitized by an s-wave superconductor, Majorana CMs can also be created by tuning the field strength and chemical potential. Our work affords a generic approach to studying the low-energy physics of quasicrystals, in association with topological excitations and fractional statistics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

The Binary–Host Connection: Astrophysics of Gravitational-Wave Binaries from Host Galaxy Properties

Gravitational waves from the merger of binary neutron stars (BNSs) are accompanied by electromagnetic counterparts, making it possible to identify the associated host galaxy. In this work, we explore how properties of the hosts relate to the astrophysical processes leading to the mergers. It is thought that the BNS merger rate within a galaxy at a given epoch depends primarily on the galaxy's star formation history, as well as the underlying merger time-delay distribution of the binary systems. The stellar history of a galaxy, meanwhile, depends on the cosmological evolution of the galaxy through time, and is tied to the growth of structure in the universe. We study the hosts of BNS mergers in the context of structure formation by populating the UniverseMachine simulations with gravitational wave (GW) events, based on a simple time-delay model. We find that different time-delay distributions predict different properties of the associated host galaxies, including the distributions of stellar mass, star formation rate, halo mass, and local and large-scale clustering of hosts. Moreover, BNSs merging today with short delay times occur preferentially in hosts with high star formation rates, while those with long delay times live in dense regions within massive halos that have low star formation. Here, we show that with ${ \mathcal O }(10)$ events from current GW detector networks, it is possible to make preliminary distinctions between formation channels which trace stellar mass, halo mass, or star formation rate. We also find that strategies to follow-up GW events with electromagnetic telescopes can be significantly optimized using the clustering properties of their hosts.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Model-Independent Description of $B\rightarrow D \pi \ell \nu$ Decays

In this contribution we present a novel, model-independent description of semileptonic $B\rightarrow D \pi \ell \nu$ decays. In addition, we discuss recent developments in the understanding of coupled-channel $D \pi$-$D \eta$-$D_s K$ S-wave scattering and, for the first time, apply them to semileptonic decays. We not only obtain model-independent predictions for kinematic distributions in $B\rightarrow D \pi \ell \nu$ decays, but also rule out the hypothesis that the gap between the inclusive $B\rightarrow X\ell\nu$ branching fraction and the sum over exclusive channels is made up predominantly by $B\rightarrow D^{(\ast)} \eta \ell \nu$ decays.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Assessment of Machine Learning for Ultrasonic Nondestructive Evaluation of Alkali–Silica Reaction in Concrete

Alkali–silica reaction (ASR) is a type of material degradation in concrete structures that leads to concrete cracking and rebar corrosion, thereby reducing the material’s structural integrity and the overall structure’s lifetime and raising safety concerns. Ultrasonic nondestructive evaluation (NDE) has been proven to be a valuable technique for assessing concrete properties and monitoring ASR progression in concrete. However, the deployment and analysis of ultrasonic NDE and its data requires specialized expertise, often relying on the engineer’s subjective interpretation. With the surge in computational power, artificial intelligence (AI) and machine learning (ML) algorithms have become popular in automating NDE data analysis. Various industrial sectors are increasingly adopting ML algorithms for NDE data analysis with a growing emphasis on AI–assisted automation. Regulatory agencies are also preparing for this technological shift, anticipating corresponding revisions in standards. Thus, there is an urgent need to identify the capabilities and limitations of current ML technologies for the evaluation of concrete material properties and damage status. Furthermore, the effects of various factors on ML model performance must be thoroughly investigated. The study summarized herein evaluated the effectiveness of two ML models (i.e., support vector regression (SVR) and deep neural network (DNN)) in predicting concrete material damage induced by ASR based on the long-term ultrasonic monitoring data. Four distinct concrete specimens were cast with artificially induced ASR, and over a period exceeding 500 days, ultrasonic signals and expansion data were continuously collected. For the SVR model, wave velocity and 12 other wave features were extracted from the ultrasonic signals, with 6 out of 13 features selected as input for the model. Different combinations of training and testing datasets were designed to explore factors influencing prediction performance, including the range of data within training and testing sets, in addition to various signal preprocessing methodologies. These findings suggest the importance of using a training dataset with a broader data range compared with testing datasets for improved model performance alongside consistent signal preprocessing across datasets.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Lower‐Hybrid Wave Structures and Interactions With Electrons Observed in Magnetotail Reconnection Diffusion Regions

Abstract We investigate waves close to the lower‐hybrid frequency in 12 magnetotail reconnection electron diffusion region (EDR) events with guide field levels of near‐zero to 30%. In about half of the events, the wave vector has a small component along the current sheet normal, consistent with known lower‐hybrid drift wave properties, but the perpendicular magnetic field fluctuations can be comparable or greater than the parallel component, a feature unique to the waves inside and adjacent to EDRs. Another new wave property is that the wave vector has a significant component along the current sheet normal in some events and completely along the normal for one event. In 1/4 of the events, the term has a significant contribution to the wave electric field, possibly a feature of lower‐hybrid waves more likely to exist in the diffusion region than further away from the X‐line. Electron temperature variations are correlated with the wave potential, due to wave electric field acceleration and crossings at the corrugated separatrix region with different amounts of mixing between reconnection inflowing and outflowing populations. The latter also leads to the anti‐correlation between parallel and perpendicular temperature components. Using four‐spacecraft measurements, the magnetic field line twisting is demonstrated by the correlated fluctuations in and . The lower‐hybrid wave in the EDR of weak guide field reconnection may be generated near separatrices and penetrate to the mid‐plane or locally generated, and the latter possibility is beyond the prediction of previous reconnection simulations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

The nucleardatapy toolkit for simple access to experimental nuclear data, astrophysical observations, and theoretical predictions

Systematic comparisons across theoretical predictions for the properties of dense matter, nuclear physics data, and astrophysical observations (also called meta-analyses) are performed. Existing predictions for symmetric nuclear and neutron matter properties are considered, and they are shown in this paper as an illustration of the present knowledge. Asymmetric matter is constructed assuming the isospin asymmetry quadratic approximation. It is employed to predict the pressure at twice saturation energy-density based only on nuclear-physics constraints, and we find it compatible with the one from the gravitational-wave community. To make our meta-analysis transparent, updated in the future, and to publicly share our results, the Python toolkit nucleardatapy is described and released here. Hence, this paper accompanies nucleardatapy, which simplifies access to nuclear-physics data, including theoretical calculations, experimental measurements, and astrophysical observations. This Python toolkit is designed to easily provide data for: (i) predictions for uniform matter (from microscopic or phenomenological approaches); (ii) correlation among nuclear properties induced by experimental and theoretical constraints; (iii) measurements for finite nuclei (nuclear chart, charge radii, neutron skins or nuclear incompressibilities, etc.) and hypernuclei (single particle energies); and (iv) astrophysical observations. This toolkit provides data in a unified format for easy comparison and provides new meta-analysis tools. It will be continuously developed, and we expect contributions from the community in our endeavor.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Improving Common PV Module Temperature Models by Incorporating Radiative Losses to the Sky

PV module operating temperature is the second-most important factor influencing PV system yield–after irradiance–and a substantial contributor to uncertainty in energy system yield predictions. Models commonly used to predict operating temperature in system simulations are based on a simplified energy balance that lumps together different heat loss mechanisms–including radiation–and assumes an overall linear behavior. Radiative heat loss to the sky is usually substantial, but modeling it accurately requires additional information about down-welling long-wave radiation or sky temperature and increases the complexity of temperature model equations. In this work we show how radiative losses to the sky can be separated into two parts to improve the accuracy of modeling without additional complexity. We also predict and demonstrate the variation of these losses at different tilt angles and show that the effective view factor is reduced by the non- isotropic distribution of down-welling long-wave radiation. Finally, we demonstrate substantial reduction in bias (MBE) and scatter (RMSE) when the new radiative loss term is added to the Faiman model using one year of measurements at Sandia National Labs.

14 SOLAR ENERGY↗
DOE OSTI2021

Strong-coupling anisotropic s-wave superconductivity in the type-II Weyl semimetal TaIrTe 4

TaIrTe 4 is a recently discovered type-II Weyl semimetal, hosting only four Weyl points. In this work, we study the cleaved TaIrTe 4 crystal using scanning tunneling microscopy/spectroscopy and find that it also hosts a superconducting state with a transition temperature of 3.9 K. From Dynes function fitting, the superconducting phase is consistent with anisotropic s-wave pairing, with a superconducting gap of 1.31 meV. This value leads to a value of 2Δ max /k B T C = 7.81 , much larger than the 3.53 predicted by Bardeen-Cooper-Schrieffer theory for weak-coupling superconductors. The critical field is found to be 0.7 T based on the analysis of tunneling conductance as a function of magnetic field. Two types of nonmagnetic defects on the TaIrTe 4 surface are observed, neither of which induce bound states inside the superconducting gap, further supporting conventional s-wave superconductivity in the TaIrTe 4 system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Richtmyer–Meshkov instability when a shock is reflected for fluids with arbitrary equation of state

First predicted by Richtmyer in 1960 and experimentally confirmed by Meshkov in 1969, the Richtmyer–Meshkov instability (RMI) is crucial in fields such as physics, astrophysics, inertial confinement fusion and high-energy-density physics. These disciplines often deal with strong shocks moving through condensed materials or high-pressure plasmas that exhibit non-ideal equations of state (EoS), thus requiring theoretical models with realistic fluid EoS for accurate RMI simulations. Approximate formulae for asymptotic growth rates, like those proposed by Richtmyer, are helpful but rely on heuristic prescriptions for compressible materials. These prescriptions can sometimes approximate the RMI growth rate well, but their accuracy remains uncertain without exact solutions, as the fully compressible RMI growth rate is influenced by both vorticity deposited during shock refraction and multiple sonic wave refractions. This study advances previous work by presenting an analytic, fully compressible theory of RMI for reflected shocks with arbitrary EoS. It compares theoretical predictions with heuristic prescriptions using ideal gas, van der Waals gas and three-term constitutive equations for simple metals, the latter being analysed with detailed and simplified ideal-gas-like EoS. We additionally offer an alternative explicit approximate formula for the asymptotic growth rate. The comprehensive model also incorporates the effects of constant-amplitude acoustic waves at the interface, associated with the D'yakov–Kontorovich instability in shocks.

Napieralski, Mario (ORCID:0009000692344901)↗
DOE OSTI2022

Interacting quantum and classical waves: Resonant and non-resonant energy transfer to electrons immersed in an intense electromagnetic wave

Dynamics of electrons subjected to a constant amplitude classical electromagnetic (EM) wave is investigated as a fundamental, representative problem in the physics of interacting quantum and classical waves. In the nonrelativistic regime (electrons as Schrödinger waves), the electron energy acquires a constant and a time dependent part. Driven by EM waves, both parts scale strongly with the amplitude, but we expect no resonant enhancement since the parallel electron “speed” of nonrelativistic electrons could never match the wave phase velocity. In the relativistic regime (electron as a Klein–Gordon wave), however, a class of electron waves (with parallel speed matching the EM phase speed) are resonantly excited to extremely high energies. Such a direct resonant energy transfer from intense electromagnetic waves constitutes a mechanism that could, in principle, power the most energetic of cosmic rays (this mechanism will work on protons just as well). Some predictions of the theory will, hopefully, be tested in laboratory laser experiments. In conclusion, the nonrelativistic calculations will also be examined in the context of recent experiments using photon-induced near-field electron microscopy in detail.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Laser transport and backscatter in low-density SiO 2 and Ta2O 5 foams

Experiments using a single 527 nm wavelength beam interacting with sub- and supercritical density SiO 2 and Ta 2 O 5 foams examined laser propagation and backscatter from laser–plasma instabilities such as Stimulated Brillouin Scattering (SBS). Two densities of each material were examined, and multiple diagnostics were used to characterize the propagation and backscatter. For 5 mg/cc SiO 2 (n e /n c = 0.375), the laser propagation distance was well approximated by treating the foam as a gas. However, for the 2 mg/cc SiO 2 foam (n e /n c = 0.15), the same model over-predicts the propagation distance by ~40%. Furthermore, existing analytical theories on propagation through subcritical foams were able to account for this difference. The laser heat wave propagated ~1/2 as far in Ta 2 O 5 than SiO 2 foams with similar electron density. We showed that this difference is due to the increased radiation losses in the higher Z foam. The fraction of backscattered light scales linearly with incident laser intensity for the range of intensities examined. Ta 2 O 5 foams had significantly lower levels of backscatter (1–3%) than the SiO 2 (4–8%), which is consistent with estimates of large Landau damping due to the presence of the oxygen atoms. The measured fraction of SBS backscattered laser energy for a 2 mg/cc SiO 2 foam shot was ~4 times lower than predicted by simulations assuming a gas-like foam. We found that we needed to assume increased ion heating such that T i /T e ~1.2–1.5 in the plasma to agree with the measured SBS reflectivity. Analytical models of laser-heated foams predict preferential heating of the ions as has been observed in previous experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

A Combined Wave Function and Density Functional Approach for K-Edge X-ray Absorption Near-Edge Spectroscopy: A Case Study of Hydrated First-Row Transition Metal Ions

The prediction of X-ray absorption spectra (XAS) of transition metal complexes has important and broad application areas in chemistry and biology. In this letter, we have investigated the predictive ability of multiconfiguration pair-density functional theory (MC-PDFT) for X-ray absorption spectra by calculating the metal K pre-edge features of aquated 3d transition metal ions in common oxidation states. MC-PDFT results were compared with experimentally measured spectra as well as analyzed against results from restricted active-space second-order perturbation theory (RASPT2) and time-dependent density functional theory (TDDFT). As expected, TDDFT performs well for excited states that can be accurately represented by singly excited configurations but fails for excited states where higher order excitations become important. On the other hand, both RASPT2 and MC-PDFT provide quantitatively accurate results for all excited states irrespective of their character. While core-level spectroscopy with RASPT2 is accurate, it is computationally expensive. Finally, our results show that MC-PDFT performs equally well with significantly lower computational cost and is an encouraging alternate approach for X-ray spectroscopies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Spin Waves and Magnetic Exchange Hamiltonian in CrSBr

Abstract CrSBr is an air‐stable two‐dimensional (2D) van der Waals semiconducting magnet with great technological promise, but its atomic‐scale magnetic interactions—crucial information for high‐frequency switching—are poorly understood. An experimental study is presented to determine the CrSBr magnetic exchange Hamiltonian and bulk magnon spectrum. The A ‐type antiferromagnetic order using single crystal neutron diffraction is confirmed here. The magnon dispersions are also measured using inelastic neutron scattering and rigorously fit the excitation modes to a spin wave model. The magnon spectrum is well described by an intra‐plane ferromagnetic Heisenberg exchange model with seven nearest in‐plane exchanges. This fitted exchange Hamiltonian enables theoretical predictions of CrSBr behavior: as one example, the fitted Hamiltonian is used to predict the presence of chiral magnon edge modes with a spin‐orbit enhanced CrSBr heterostructure.

2D materials↗
DOE OSTI2026

Simulation of electron Bernstein waves using FullWave with a 2D non-local hot plasma model

Hot plasma wave simulation capability is expanded in the FullWave code by updating the hybrid iterative solver in the code with a semi-implicit time stepping method. The new approach is used to simulate Electron Bernstein Wave (EBW) heating in over-dense spherical tokamak plasmas. The code’s hybrid iterative solver circumvents the prohibitive memory cost of direct methods by combining a time evolution of Maxwell’s equations with frequency-domain relaxation, while the conductivity kernel, calculated via 3D particle tracking, captures the essential non-local wave–particle interactions. One-dimensional EBW simulations verify the algorithm’s accuracy by demonstrating mode conversion from X-mode wave to EBW at the upper hybrid resonance and a strong cyclotron damping near the plasma core. Two-dimensional simulation reproduces the predicted short EBW wavelength and quantitatively matches the hot-plasma dispersion relation. This study demonstrates the fidelity of the hybrid solver for the electron cyclotron frequency range.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗