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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Iridium metallene oxide for acidic oxygen evolution catalysis

Exploring new materials is essential in the field of material science. Especially, searching for optimal materials with utmost atomic utilization, ideal activities and desirable stability for catalytic applications requires smart design of materials’ structures. Herein, we report iridium metallene oxide: 1 T phase-iridium dioxide (IrO 2 ) by a synthetic strategy combining mechanochemistry and thermal treatment in a strong alkaline medium. This material demonstrates high activity for oxygen evolution reaction with a low overpotential of 197 millivolt in acidic electrolyte at 10 milliamperes per geometric square centimeter (mA cm geo –2 ). Together, it achieves high turnover frequencies of 4.2 s UPD –1 (3.0 s BET –1 ) at 1.50 V vs. reversible hydrogen electrode. Furthermore, 1T-IrO 2 also shows little degradation after 126 hours chronopotentiometry measurement under the high current density of 250 mA cm geo –2 in proton exchange membrane device. Theoretical calculations reveal that the active site of Ir in 1T-IrO 2 provides an optimal free energy uphill in *OH formation, leading to the enhanced performance. The discovery of this 1T-metallene oxide material will provide new opportunities for catalysis and other applications.

36 MATERIALS SCIENCE↗
DOE OSTI2023

AlignOT: An Optimal Transport Based Algorithm for Fast 3D Alignment With Applications to Cryogenic Electron Microscopy Density Maps

Aligning electron density maps from Cryogenic electron microscopy (cryo-EM) is a first key step for studying multiple conformations of a biomolecule. As this step remains costly and challenging, with standard alignment tools being potentially stuck in local minima, we propose here a new procedure, called AlignOT, which relies on the use of computational optimal transport (OT) to align EM maps in 3D space. By embedding a fast estimation of OT maps within a stochastic gradient descent algorithm, our method searches for a rotation that minimizes the Wasserstein distance between two maps, represented as point clouds. Here, we quantify the impact of various parameters on the precision and accuracy of the alignment, and show that AlignOT can outperform the standard local alignment methods, with an increased range of rotation angles leading to proper alignment. We further benchmark AlignOT on various pairs of experimental maps, which account for different types of conformational heterogeneities and geometric properties. As our experiments show good performance, we anticipate that our method can be broadly applied to align 3D EM maps.

3D alignment↗
DOE OSTI2024

Application of machine learning to discover new intermetallic catalysts for the hydrogen evolution and the oxygen reduction reactions

The adsorption energies for hydrogen, oxygen, and hydroxyl were calculated by means of density functional theory on the lowest energy surface of 24 pure metals and 332 binary intermetallic compounds with stoichiometries AB, A 2 B, and A 3 B taking into account the effect of biaxial elastic strains. This information was used to train two random forest regression models, one for the hydrogen adsorption and another for the oxygen and hydroxyl adsorption, based on 9 descriptors that characterized the geometrical and chemical features of the adsorption site as well as the applied strain. All the descriptors for each compound in the models could be obtained from physico-chemical databases. The random forest models were used to predict the adsorption energy for hydrogen, oxygen, and hydroxyl of ≈2700 binary intermetallic compounds with stoichiometries AB, A 2 B, and A 3 B made of metallic elements, excluding those that were environmentally hazardous, radioactive, or toxic. This information was used to search for potential good catalysts for the HER and ORR from the criteria that their adsorption energy for H and O/OH, respectively, should be close to that of Pt. Further, this investigation shows that the suitably trained machine learning models can predict adsorption energies with an accuracy not far away from density functional theory calculations with minimum computational cost from descriptors that are readily available in physico-chemical databases for any compound. Moreover, the strategy presented in this paper can be easily extended to other compounds and catalytic reactions, and is expected to foster the use of ML methods in catalysis.

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

Holographic entropy inequalities and multipartite entanglement

Abstract We study holographic entropy inequalities and their structural properties by making use of a judicious grouping of terms into certain multipartite information quantities. This allows us to recast cumbersome entropic expressions into much simpler ones which share interestingly rigid structures. By performing a systematic search over some of these structures, we are able to discover more than 1800 novel entropy inequalities for six parties, thereby demonstrating that these recastings provide a fruitful generating technique for uncovering new holographic entropy inequalities. In attempting to interpret the corresponding sign-definite quantities as correlation measures, we also obtain a no-go result: the superbalance property of holographic entropy inequalities turns out to preclude them from being monotonic under partial tracing. In the process, we also comment on the geometrical significance of multipartite information quantities and present various structural relations amongst them.

Physics↗
DOE OSTI2026

Data mining and computational screening of Rashba-Dresselhaus splitting and optoelectronic properties in two-dimensional perovskite materials

Recent developments highlighting the promise of two-dimensional perovskites have vastly increased the compositional search space in the perovskite family. This presents a great opportunity for the realization of highly performant devices and practical challenges associated with the identification of candidate materials. High-fidelity computational screening offers great value in this regard. In this study, we carry out a multiscale computational workflow, generating a dataset of two-dimensional perovskites in the Dion-Jacobson and Ruddlesden-Popper phases. Our dataset comprises ten B-site cations, four halogens, and over 20 organic cations across over 2000 materials. We compute electronic properties, thermoelectric performance, and numerous geometric characteristics. Furthermore, we introduce a framework for the high-throughput computation of Rashba-Dresselhaus splitting. Finally, we use this dataset to train machine learning models for the accurate prediction of band gaps, candidate Rashba-Dresselhaus materials, and partial charges. The work presented herein can aid future investigations of two-dimensional perovskites with targeted applications in mind.

14 SOLAR ENERGY↗
DOE OSTI2022

Sensitivity of the GAPS experiment to low-energy cosmic-ray antiprotons

The General Antiparticle Spectrometer (GAPS) is an upcoming balloon mission to measure low-energy cosmic-ray antinuclei during at least three ~35-day Antarctic flights. With its large geometric acceptance and novel exotic atom-based particle identification, GAPS will detect ~500 cosmic antiprotons per flight and produce a precision cosmic antiproton spectrum in the kinetic energy range of ~0.07–0.21 GeV/n at the top of the atmosphere. With these high statistics extending to lower energies than any previous experiment, and with complementary sources of experimental uncertainty compared to traditional magnetic spectrometers, the GAPS antiproton measurement will be sensitive to dark matter, primordial black holes, and cosmic ray propagation. The antiproton measurement will also validate the GAPS antinucleus identification technique for the antideuteron and antihelium rare-event searches. Finally, this analysis demonstrates the GAPS sensitivity to cosmic-ray antiprotons using a full instrument simulation and event reconstruction, and including solar and atmospheric effects.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Tilted lidar profiling: Development and testing of a novel scanning strategy for inhomogeneous flows

The most common profiling techniques for the atmospheric boundary layer based on a monostatic Doppler wind lidar rely on the assumption of horizontal homogeneity of the flow. This assumption breaks down in the presence of either natural or human-made obstructions that can generate significant flow distortions. The need to deploy ground-based lidars near operating wind turbines for the American WAKE experimeNt (AWAKEN) spurred a search for novel profiling techniques that could avoid the influence of the flow modifications caused by the wind farms. With this goal in mind, two well-established profiling scanning strategies have been retrofitted to scan in a tilted fashion and steer the beams away from the more severely inhomogeneous region of the flow. Results from a field test at the National Renewable Energy Laboratory's 135-m meteorological tower show that the accuracy of the horizontal mean flow reconstruction is insensitive to the tilt of the scan, although higher-order wind statistics are severely deteriorated at extreme tilts mainly due to geometrical error amplification. A numerical study of the AWAKEN domain based on the Weather Research and Forecasting Model and large-eddy simulation are also conducted to test the effectiveness of tilted profiling. It is shown that a threefold reduction of the error on inflow mean wind speed can be achieved for a lidar placed at the base of the turbine using tilted profiling.

17 WIND ENERGY↗
DOE OSTI2021

Neural-adjoint method for the inverse design of all-dielectric metasurfaces

All-dielectric metasurfaces exhibit exotic electromagnetic responses, similar to those obtained with metal-based metamaterials. Research in all-dielectric metasurfaces currently uses relatively simple unit-cell designs, but increased geometrical complexity may yield even greater scattering states. Although machine learning has recently been applied to the design of metasurfaces with impressive results, the much more challenging task of finding a geometry that yields a desired spectra remains largely unsolved. We propose and demonstrate a method capable of finding accurate solutions to ill-posed inverse problems, where the conditions of existence and uniqueness are violated. A specific example of finding the metasurface geometry which yields a radiant exitance matching the external quantum efficiency of gallium antimonide is demonstrated. We also show how the neural-adjoint method can intelligently grow the design search space to include designs that increasingly and accurately approximate the desired scattering response. The neural-adjoint method is not restricted to the case demonstrated and may be applied to plasmonics, photonic crystal, and other artificial electromagnetic materials.

42 ENGINEERING↗
DOE OSTI2023

Generalized spin σ -SCF method

We introduce a generalization of the σ-SCF method to approximate noncollinear spin ground and excited single-reference electronic states by minimizing the Hamiltonian variance. The new method is based on the σ-SCF method, originally proposed by Ye et al. [J. Chem. Phys. 147, 214104 (2017)], and provides a prescription to determine ground and excited noncollinear spin states on an equal footing. Our implementation was carried out utilizing an initial simulated annealing stage followed by a mean-field iterative self-consistent approach to simplify the cumbersome search introduced by generalizing the spin degrees of freedom. The simulated annealing stage ensures a broad exploration of the Hilbert space spanned by the generalized spin single-reference states with random complex element-wise rotations of the generalized density matrix elements in the simulated annealing stage. The mean-field iterative self-consistent stage employs an effective Fockian derived from the variance, which is utilized to converge tightly to the solutions. This process helps us to easily find complex spin structures, avoiding manipulating the initial guess. As proof-of-concept tests, we present results for Hn (n = 3–7) planar rings and polyhedral clusters with geometrical spin frustration. We show that most of these systems have noncollinear spin excited states that can be interpreted in terms of geometric spin frustration. These states are not directly targeted by energy minimization methods, which are meant to converge to the ground state. This stresses the capability of the σ-SCF methodology to find approximate noncollinear spin structures as mean-field excited states.

Chemistry↗
DOE OSTI2023

Theories and Constraints for Massive Higher Spins (Final Technical Report)

The goal of this project was to develop methods for constraining the scattering amplitudes of interacting theories containing massive higher spin particles, and to apply these methods to search for, constrain, and apply theories containing massive high spins. During the 3 year term of the project, 15 papers containing results from the project were published in peer reviewed journals. Highlights of these results include: proofs of the best possible strong coupling scales for theories with massive spin 2 particles, causality constraints on couplings in such theories, the discovery of new effective field theories with extended shift symmetries on curved space, the discovery of a new symmetry of the decoupling limit of massive gravity, a study of the possible shapes of graviton non-gaussianities during inflation, classification results of supersymmetric partially massless fields, and the development of the geometric bootstrap, a novel method to generate new mathematical results about the spectrum of various Laplacian operators on closed Einstein manifolds.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Constitutive model development of aluminum alloy 1100 for elevated temperature forming process

Commercially pure aluminum alloy, AA1100, presents good electrical and thermal conductivity, high formability, and low cost. Those favorable characteristics have the potential to enable bipolar plates with improved economics and enhanced performance compared to current stainless steel bipolar plates for proton exchange membrane fuel cells. An accurate constitutive model is essential to develop and optimize processing parameters and effectively control the forming process. Here, the objective of this work is to develop a constitutive model of AA1100 that is able to simulate stress-strain relation, formed geometry, and predict the onset of fracture strain to avoid forming failure. Initially, a set of tensile tests at temperature between 300 and 500°C and strain rate between 0.005 and 1.0/s were conducted to examine the deformation behavior. Then, a set of damage-based unified visco-plastic constitutive equations is proposed and calibrated based on the results of stress-strain data. A genetic algorithm optimization method is applied to search for best fitting material constants in constitutive equations. The proposed model shows good predictability of both the stress-strain relation and fracture strain at low strain rate and high temperature conditions. The accuracy of proposed model is also evaluated statistically. A comparison of the proposed model with three popular models (Arrhenius-type mode, Johnson-Cook model and Zerilli-Armstrong model) was made. The proposed model shows the best experimental agreement with correlation coefficient of 0.96 in contrast to 0.25, 0.38 and 0.75 for the popular models, respectively. The proposed model can help to optimize the elevated temperature forming process and guide die design to enable optimal geometric features in the formed components.

08 HYDROGEN↗
DOE OSTI2025

Energy-enhanced dimension eight SMEFT effects in VBF Higgs production

We study Higgs boson production via vector boson fusion at the LHC, focusing on the process pp → H + jj and capturing the leading energy-enhanced contributions within the Standard Model Effective Field Theory (SMEFT) up to order 1/Λ$^{4}$. Employing energy-scaling arguments, we predict the magnitude of each higher-dimensional operator’s contribution. Utilizing the geometric formulation of SMEFT, our analysis incorporates dimension-eight operators not previously considered. We find that the kinematics of vector boson fusion — characterized by two highly forward jets — tend to suppress contributions from higher-dimensional operators, requiring a lower scale Λ for SMEFT effects to become observable. This suggests that the SMEFT remains valid for lower Λ than expected. Combined with the fact that LEP constrains the dimension-six operators with the most considerable impact on vector boson fusion, a regime exists where dimension-eight operators can have significant effects. In many cases, these dimension-eight operators also influence associated production processes like pp → HV(jj), though differences in analysis cuts and kinematics mean this is not always the case. Our findings provide insights that could refine the search for SMEFT signals in collider experiments.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

SHAPER: can you hear the shape of a jet?

The identification of interesting substructures within jets is an important tool for searching for new physics and probing the Standard Model at colliders. Many of these substructure tools have previously been shown to take the form of optimal transport problems, in particular the Energy Mover’s Distance (EMD). In this work, we show that the EMD is in fact the natural structure for comparing collider events, which accounts for its recent success in understanding event and jet substructure. We then present a Shape Hunting Algorithm using Parameterized Energy Reconstruction (SHAPER), which is a general framework for defining and computing shape-based observables. SHAPER generalizes N-jettiness from point clusters to any extended, parametrizable shape. This is accomplished by efficiently minimizing the EMD between events and parameterized manifolds of energy flows representing idealized shapes, implemented using the dual-potential Sinkhorn approximation of the Wasserstein metric. We show how the geometric language of observables as manifolds can be used to define novel observables with built-in infrared-and-collinear safety. We demonstrate the efficacy of the SHAPER framework by performing empirical jet substructure studies using several examples of new shape-based observables.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Electronic anisotropy and rotational symmetry breaking at a Weyl semimetal/spin ice interface

In magnetic pyrochlore materials, the interplay of spin-orbit coupling, electronic correlations, and geometrical frustration gives rise to exotic quantum phases, including topological semimetals and spin ice. While these phases have been observed in isolation, the interface-driven phenomena emerging from their interaction have never been realized previously. Here, we report on the discovery of interfacial electronic anisotropy and rotational symmetry breaking at a heterostructure consisting of the Weyl semimetal Eu 2 Ir 2 O 7 and spin ice Dy 2 Ti 2 O 7 . Subjected to magnetic fields, we unveil a sixfold anisotropic transport response that is theoretically accounted by a Kondo-coupled heterointerface, where the spin ice’s field-tuned magnetism induces electron scattering in the Weyl semimetal’s topological Fermi-arc states. Furthermore, at elevated magnetic fields, we reveal a twofold anisotropic response indicative of the emergence of a symmetry-broken many-body state. This discovery showcases the potential of pyrochlore frustrated magnet/topological semimetal heterostructures in search of emergent interfacial phenomena.

Science & Technology - Other Topics↗
DOE OSTI2022

Current and Future γ-Ray Searches for Dark Matter Annihilation Beyond the Unitarity Limit

For decades, searches for electroweak-scale dark matter (DM) have been performed without a definitive detection. This lack of success may hint that DM searches have focused on the wrong mass range. A proposed candidate beyond the canonical parameter space is ultraheavy DM (UHDM). In this work, we consider indirect UHDM annihilation searches for masses between 30 TeV and 30 PeV—extending well beyond the unitarity limit at ~100 TeV—and discuss the basic requirements for DM models in this regime. We explore the feasibility of detecting the annihilation signature, and the expected reach for UHDM with current and future very-high-energy (VHE; >100 GeV) γ-ray observatories. Specifically, we focus on three reference instruments: two Imaging Atmospheric Cherenkov Telescope arrays, modeled on VERITAS and CTA-North, and one extended air shower array, motivated by HAWC. With reasonable assumptions on the instrument response functions and background rate, we find a set of UHDM parameters (mass and cross section) for which a γ-ray signature can be detected by the aforementioned observatories. Here, we further compute the expected upper limits for each experiment. With realistic exposure times, the three instruments can probe DM across a wide mass range. At the lower end, it can still have a point-like cross section, while at higher masses the DM could have a geometric cross section, indicative of compositeness.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Transient quasi-periodic oscillations at γ-rays in the TeV blazar PKS 1510-089

ABSTRACT We present periodicity search analyses on the γ-ray light curve of the TeV blazar PKS 1510-089 observed by the Fermi Large Area Telescope. We report the detection of two transient quasi-periodic oscillations: A 3.6-d QPO during the outburst in 2009 that lasted five cycles (MJD 54906–54923); and a periodicity of 92 d spanning over 650 d from 2018 to 2020 (MJD 58200–58850), which lasted for seven cycles. We employed the Lomb–Scargle periodogram, Weighted Wavelet Z-transform, redfit, and the Monte Carlo light-curve simulation techniques to find any periodicity and the corresponding significance. The 3.6-d QPO was detected at a moderate significance of ∼3.5σ, while the detection significance of the 92-d QPO was ∼7.0σ. We explore a few physical models for such transient QPOs including a binary black hole system, precession of the jet, a non-axisymmetric instability rotating around the central black hole near the innermost stable circular orbit, the presence of quasi-equidistant magnetic islands inside the jet, and a geometric model involving a plasma blob moving helically inside a curved jet.

Roy, Abhradeep (ORCID:0000000249984560)↗
DOE OSTI2025

Investigation of oscillations above the acoustic cut-off frequency for a sample of Kepler stars. II. Identifying temporal frequency shifts

ABSTRACT Stellar oscillations with frequencies greater than the acoustic cut-off frequency are not trapped within the star’s interior. Geometric interference between these high-frequency waves produces a peak-like structure in the power spectrum of the star, known as the pseudo-modes. In this study, we aim to analyse 51 stars previously identified (from a sample of 91 Kepler stars) to contain statistically significant evidence for pseudo-modes, to determine if the pseudo-mode frequencies vary in time. We obtained these frequency variations and the uncertainty by the resampled periodogram approach, where periodogram realisations were created from successive, overlapping 90-d time segments, and a cross-correlation function was generated between them. The computed shifts were compared against temporal p-mode frequency shifts and a stellar magnetic activity proxy, $S_{\mathrm{ph}}$. We found that for 16 per cent of the stars pseudo-mode frequency shifts were significantly anticorrelated with p-mode shifts, as is the case for the Sun. However, we also found pseudo-mode and p-mode shifts to be significantly correlated in-phase in 8 per cent of our sample. The remainder showed no significant correlation. We also searched for trends between the maximum variation of pseudo-mode frequency shifts and stellar parameters. Whilst we found no correlation between the maximum variation and stellar photospheric and chromospheric proxies, we found frequency variations to have a greater amplitude for cooler and slower rotating stars, which is in opposition to p-mode frequency shift variation. Temporal changes to pseudo-mode frequencies may be attributable to variations in stellar magnetic activity, and therefore can contribute to our understanding of stellar activity cycles.

Millson, L. J. (ORCID:0009000342542676)↗
DOE OSTI2024

Evaluation of neutron dosimetry capabilities with the MC-15 portable multiplicity counter

This work proposes a preliminary neutron dose rate estimation method for a neutron multiplicity detector through measurement- and simulation-based analyses. Uncharacterized neutron-emitting sources may be encountered in situations such as nuclear emergency response, safeguards, and treaty verification. These circumstances may present irradiation risk to personnel conducting field assay, search, and characterization measurements. It is therefore of interest to provide a field neutron dosimetry capability with the existing neutron multiplicity counting (NMC) capabilities. To date, no commercially-available neutron detection systems are capable of both accurate NMC and real-time neutron dosimetry. This work will focus on estimating dose rate using input from a single fielded NMC called the MC-15. The energy-dependent neutron detection efficiency response of the MC-15 was quantified in monoenergetic neutron simulations and evaluated in response to two neutron-emitting sources and to a polyethylene-moderated source. The results were compared to existing neutron dosimeters and established the proof of concept for further investigation of the MC-15 for dose estimation. Measurement results were also replicated in simulations; additional simulations were then conducted to expand upon the limited empirical data. The initial empirical results provided a conversion factor appropriate for use when measuring 252 Cf neutrons that is independent of polyethylene shielding presence and thickness. The simulated data sets were then used to evaluate a fit equation allowing estimation of the neutron dose rate for less restricted geometric configurations and dependent only on the distance between the source and the detector. Additionally, the energy dependence of the efficiency response indicates that further empirical evaluations could provide energy-dependent conversion factors for broader neutron dosimetry capabilities with a wider range of neutron-emitting sources.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗