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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 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Nature of Zirconia on a Copper Inverse Catalyst Under CO 2 Hydrogenation Conditions

The growing concern over the escalating levels of anthropogenic CO 2 emissions necessitates effective strategies for its conversion to valuable chemicals and fuels. In this research, we embark on a comprehensive investigation of the nature of zirconia on a copper inverse catalyst under the conditions of CO 2 hydrogenation to methanol. We employ density functional theory calculations in combination with the Grand Canonical Basin Hopping method, enabling an exploration of the free energy surface including a variable amount of adsorbates within the relevant reaction conditions. Our focus centers on a model three-atom Zr cluster on a Cu(111) surface decorated with various OH, O, and formate ligands, noted Zr 3 O x (OH) y (HCOO) z /Cu(111), revealing major changes in the active site induced by various reaction parameters such as the gas pressure, temperature, conversion levels, and CO 2 /H 2 feed ratios. Further, through our analysis, we have unveiled insights into the dynamic behavior of the catalyst. Specifically, under reaction conditions, we observe a large number of composition and structures with similar free energy for the catalyst, with respect to changing the type, number, and binding sites of adsorbates, suggesting that the active site should be regarded as a statistical ensemble of diverse structures that interconvert.

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

Spin–orbit torques in structures with asymmetric dusting layers

Current-induced spin–orbit torques (SOTs) in heavy metal/ferromagnet heterostructures have emerged as an efficient method for magnetization switching with applications in nonvolatile magnetic memory and logic devices. However, experimental realization of SOT switching of perpendicular magnetization requires an additional inversion symmetry breaking, calling for modifications of the conventional SOT heterostructures. In this work, we study SOTs and deterministic switching of perpendicular magnetization by inserting different asymmetric dusting layers at the heavy metal/ferromagnet interface. Similar to the previous works with lateral structural asymmetry, we study the emergence of current-induced perpendicular effective magnetic fields (H z eff ). By examining three different material combinations of heavy metal/dusting layers (W/IrMn, Pt/IrMn, and W/Ta), we shed light on the origins of H z eff ; we show that H z eff is generically created in all the studied asymmetric structures, has a close correlation with the interfacial magnetic anisotropy, and is independent of the signs of spin Hall angles of the materials. Furthermore, we show that the induction of H z eff enables field-free deterministic SOT switching of perpendicular magnetization. Our results can be used in designing SOT heterostructures for practical applications in nonvolatile technologies.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Signal Preconditioning to Minimize Impulse Response Contribution

A study was performed to identify a method to minimize the effect of a linear time-invariant (LTI) system impulse response on an input. Three methods were studied: Wiener filter, the N4SID algorithm and transfer function estimation, the latter two using functions from MATLAB’s System Identification Toolbox. Although all three methods were able estimate an unknown forward impulse response given an input/output time series pair, only the Wiener filter was able to estimate a system inverse which satisfactorily solved the problem using a cosine similarity measure.

42 ENGINEERING↗
DOE OSTI2025

Integrated System for Methane Emissions Monitoring, Mapping, and Quantification

This report presents the work completed under the DOE iM4 project for the development of a methane emission monitoring system for detection, location, and quantification of methane in oil and gas industries. The task was divided into four main areas including: 1) Sensors and Input, 2) Centralized Cloud Information Center, 3) Algorithms, and 4) Testing and Validation. Task 1 focused on researching and developing an understanding of the current, or soon to be, available methane sensing technologies. Task 2 consisted of developing the architecture, selecting hardware, software and elements for the methane monitoring system. Task 3 focused on the algorithms used for the complex inverse model of going from measured methane signatures to the detection, localization, and quantification of sources that are desired. Finally, Task 4 focused on the methods of testing and validating the operation of the system. Attention was also given to the development method and cost breakdown of the system.

03 NATURAL GAS↗
DOE OSTI2021

Analytic continuation of noisy data using Adams Bashforth residual neural network

We propose a data-driven learning framework for the analytic continuation problem in numerical quantum many-body physics. Designing an accurate and efficient framework for the analytic continuation of imaginary time using computational data is a grand challenge that has hindered meaningful links with experimental data. The standard Maximum Entropy (MaxEnt)-based method is limited by the quality of the computational data and the availability of prior information. Also, the MaxEnt is not able to solve the inversion problem under high level of noise in the data. Here we introduce a novel learning model for the analytic continuation problem using a Adams-Bashforth residual neural network (AB-ResNet). Additionally, the advantage of this deep learning network is that it is model independent and, therefore, does not require prior information concerning the quantity of interest given by the spectral function. More importantly, the ResNet-based model achieves higher accuracy than MaxEnt for data with higher level of noise. Finally, numerical examples show that the developed AB-ResNet is able to recover the spectral function with accuracy comparable to MaxEnt where the noise level is relatively small.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

High absorption photovoltaic material and methods of making the same

A high absorption photovoltaic material and method of making the material for use in a solar cell are disclosed. The photovoltaic material includes a surface modified with a layer of repeating photonic crystal structures. The photonic crystal structures are approximately inverse conically shaped and have a curved sidewall that has an approximately Gaussian shape. The photonic crystal structures generally have a high vertical depth and sidewall angle. The structures also have a gradient refractive index profile and exhibit the parallel-to-interface refraction light trapping effect. An anti-reflective coating is disposed over the photonic crystal structure layer. The photovoltaic material exhibits near unity light absorption over a broad range of visible and near infrared wavelengths and incidence angles, even at reduced thicknesses. The photovoltaic structures are formed via a combined photolithography and reactive-ion etching method at low power with a gas mixture having a high ratio of an etchant component to a passivation component.

Kuang, Ping↗
DOE OSTI2025

Evolution of the Electronic Gap of Directly Synthesized Versus Mechanically Transferred WS 2 Monolayer to Multilayer Films

The electronic properties of 2D materials play a critical role in determining their potential for device applications. Despite rapid developments in 2D semiconductors, studies of fundamental electronic parameters, including the electronic gap and ionization energy, are limited, with significant discrepancies in reported values. The study focuses on tungsten disulfide (WS₂) and investigates the electronic structure of films comprising an increasing number of layers deposited with two different methods: direct synthesis via metal–organic chemical vapor deposition (MOCVD) and additive mechanical transfer of exfoliated single layers. The films are characterized via Raman, UV–vis, and photoluminescence spectroscopies, as well as ultraviolet photoelectron and inverse photoemission spectroscopies (UPS/IPES). The electronic gap of WS₂ is found to decrease from 2.43 eV for the monolayer to 1.97 eV for the trilayer, indicating a bulk transition at the trilayer thickness. This reduction in the electronic gap is primarily due to the downward shift of the conduction band minimum relative to the valence band maximum. A comparative analysis with MOCVD-grown WS₂ reveals a slightly larger electronic gap for MOCVD-grown samples, attributed to differences in defect densities. The electronic levels evaluated through UPS/IPES highlight the significant influence of preparation methods on the electronic properties of WS₂.

2D materials↗
DOE OSTI2025

Nondestructive Evaluation of Concrete: Elastic Property Imaging Through Full Waveform Inversion

Concrete is a major construction material worldwide and plays a crucial role in the nuclear industry. The elastic properties of concrete are prone to change and degrade while in service, as it is often subjected to extreme operational and environmental conditions. An accurate evaluation of concrete's elastic properties is thus essential to ensure structural integrity and safety. This is especially true for concrete in nuclear power plants, where irradiation effects significantly impact concrete mechanical properties. There are various methods to assess these properties, with ultrasound-based techniques showing high potential due to their nondestructive nature, cost-effectiveness, and safety. While several nondestructive evaluation methods exist, most rely on idealizations such as assuming homogeneous material and plane wavefronts. In this work, we address these issues by introducing an ultrasound-based nondestructive method aimed at reconstructing spatially varying images of concrete mechanical properties. By accurately modeling wave physics, including scattering and reflection, we overcome several of the aforementioned idealizations and aim to utilize the full waveform for imaging material properties through depth, resulting in more reliable images. Full waveform inversion (FWI) was first introduced by geophysicists to reconstruct subsurface elastic property images. The goal is to minimize the difference between simulated and recorded wavefield signals, often through gradient-based optimization algorithms. While FWI is primarily conducted using the acoustic approximation of the wave equation, few works focus on elastic FWI, where the goal is to reconstruct images of not only the pressure wave speed but also the shear wave speed and density (or their equivalents). This work explores the potential of using elastic FWI to predict concrete mechanical properties as an initial effort for a more accurate monitoring of concrete conditions in service. Reconstructing images of different elastic parameters enables more specificity and accurate condition diagnosis. This paper will detail this approach and provide examples demonstrating the effectiveness of elastic FWI in reconstructing comprehensive maps of concrete mechanical properties.

42 - ENGINEERING↗
DOE OSTI2025

Particle Acceleration in Collisionless Magnetically Arrested Disks

We present the first collisionless realization of two-dimensional axisymmetric black hole accretion consistent with a persistent magnetically arrested disk state. The accretion flow, consisting of an ion-electron disk plasma combined with magnetospheric pair creation effects, is simulated using first-principles general-relativistic particle-in-cell methods. The simulation is evolved over significant dynamical timescales during which a quasisteady accretion state is reached with several magnetic flux eruption cycles. We include a realistic treatment of inverse Compton scattering and pair production, which allows for studying the interaction between the collisionless accretion flow and pair-loaded jet. Our findings indicate that magnetic flux eruptions associated with equatorial magnetic reconnection within the black hole magnetosphere and the formation of spark gaps are locations of maximal particle acceleration. Flux eruptions, starting near the central black hole, can trigger Kelvin-Helmholtz-like vortices at the jet-disk interface that facilitate efficient mixing between disk and jet plasma in this region. Transient periods of increased pair production following magnetic flux eruptions and reconnection events are responsible for most of the highly accelerated particles.

Accretion disk & black-hole plasma↗
DOE OSTI2023

Comparing Adjoint Waveform Tomography Models of California Using Different Starting Models

Abstract Adjoint waveform tomography (AWT) sits at the cutting edge of seismic tomography on local, regional, and global scales. However, the choice in starting model may have a significant impact on the final inversion results. In this paper, we present 3 AWT models of California that are based on different starting models. We chose three models that were inverted at different scales: SPiRaL, a global travel‐time tomography model (Simmons et al., 2021, 10.1093/gji/ggab277 ), CSEM_NA, a regional adjoint tomography model of North America and the North Atlantic (Krischer et al., 2018, 10.1029/2017JB015289 ), and WUS256, a regional adjoint tomography model of the western US (Rodgers et al., 2022, https://doi.org/10.1029/2022JB024549 ). We then inverted three AWT models using the same source and receiver set. We ran each model over three period bands: 30–100 s, 25–100 s, and 20–80 s. Once the iterations were finalized, we used five methods of testing model similarity in both the model and data space. We conclude that the choice of starting model has a minimal impact on long wavelength models if an appropriate multi‐scale inversion approach is used.

58 GEOSCIENCES↗
DOE OSTI2022

Combining translational and rotational seismic motions to invert local-scale seismic data for time-variable moment tensors: do rotational motions help for high-frequency seismic data produced by underground explosions?

SUMMARY We present an analysis of combining translational and rotational seismic data in an inversion for the time-variable source time functions corresponding to the components of the seismic moment tensor. We conduct a series of numerical experiments where the data are simulated by a combination of an underground explosion and a co-located double couple shear source and recorded on surface-mounted seismometers within 1–2 km of the source. The experiments are designed to mimic explosion seismology experiments, and thus the data are in the 1–10 Hz frequency range and contain very few surface waves. We use a Monte Carlo method to propagate Earth model uncertainty into the estimates of seismic source parameters. In our experiments, we find that the uncertainty of the estimated seismic source parameters increases when we add rotational seismic motions to the inversion when using a constant number of data channels. In this case, the increased degree of uncertainty in the final results is most likely due to the near-surface Earth model uncertainty that we introduce in our simulations. However, for a fixed number of seismic stations, adding rotational seismic motions to the inversion acts to decrease the uncertainty of the estimated seismic source parameters, most likely due to the increase in the number of data channels used in the inversion.

Poppeliers, Christian (ORCID:0000000159526849)↗
DOE OSTI2020

Quadrupole topological photonic crystals

Quadrupole topological phases, exhibiting protected boundary states that are themselves topological insulators of lower dimensions, have recently been of great interest. Extensions of these ideas from current tight binding models to continuum theories for realistic materials require the identification of quantized invariants describing the bulk quadrupole order. Here we identify the analog of quadrupole order in Maxwell’s equations for a gyromagnetic photonic crystal (PhC) through a double-band-inversion process. The quadrupole moment is quantized by the simultaneous presence of crystalline symmetry and broken time-reversal symmetry, which is confirmed using three independent methods: analysis of symmetry eigenvalues, numerical calculations of the nested Wannier bands and the expectation value of the quadrupole operator. Furthermore, we reveal the boundary manifestations of quadrupole phases as quantized edge polarizations and fractional corner charges. The latter are the consequence of a filling anomaly of energy bands as first predicted in electronic systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Measurement of the Ne 18 ( α , p ) Na 21 reaction with the ANASEN active-target detector system at E c . m . = 2.5 – 4 MeV

The 18 Ne(α,p) 21 Na reaction plays a significant role in Type-I X-ray bursts. It is a major path in the breakout from the hot-CNO cycles to the synthesis of heavier elements in the αp- and rp-processes. An experiment to determine the cross section of this reaction was performed with the ANASEN active-target detector system, determining the cross section at energies between 2.5 and 4 MeV in the center-of-mass frame. The measured cross sections for reactions populating the ground state in 21 Na are consistent with results obtained from the time-inverse reaction, but significantly lower than the previously published experimental data of direct measurements. The total cross sections are also compared with those derived from indirect methods and statistical-model calculations. Furthermore, this experiment establishes a new experimental data set on the excitation function of the 18 Ne(α,p) 21 Na reaction, revealing the significance of the excited states' contributions to the total reaction cross section and allowing us to separate the contribution of the (α,2p) reaction. The impact of the measured cross section on thermal reaction rates is discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

First observations of solar halo gamma rays over a full solar cycle

We analyze 15 years of Fermi-LAT data and produce a detailed model of the Sun’s inverse-Compton scattering emission (solar halo), which is powered by interactions between ambient cosmic-ray electrons and positrons with sunlight. By developing a novel analysis method to analyze moving sources, we robustly detect the solar halo at energies between 31.6 MeV and 100 GeV, and angular extensions up to 45° from the Sun, providing new insight into spatial regions where there are no direct measurements of the Galactic cosmic-ray flux. The large statistical significance of our signal allows us to subdivide the data and provide the first 𝛾-ray probes into the time variation and azimuthal asymmetry of the solar modulation potential, finding time-dependent changes in solar modulation both parallel and perpendicular to the ecliptic plane. Our results are consistent with (but with independent uncertainties from) local cosmic-ray measurements, unlocking new probes into astrophysical processes near the solar surface.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Multiobjective and categorical global optimization of photonic structures based on ResNet generative neural networks

Abstract We show that deep generative neural networks, based on global optimization networks (GLOnets), can be configured to perform the multiobjective and categorical global optimization of photonic devices. A residual network scheme enables GLOnets to evolve from a deep architecture, which is required to properly search the full design space early in the optimization process, to a shallow network that generates a narrow distribution of globally optimal devices. As a proof-of-concept demonstration, we adapt our method to design thin-film stacks consisting of multiple material types. Benchmarks with known globally optimized antireflection structures indicate that GLOnets can find the global optimum with orders of magnitude faster speeds compared to conventional algorithms. We also demonstrate the utility of our method in complex design tasks with its application to incandescent light filters. These results indicate that advanced concepts in deep learning can push the capabilities of inverse design algorithms for photonics.

Jiang, Jiaqi↗
DOE OSTI2022

Enhanced resonant ultrasound spectroscopy for measurement of the elastic properties of multi-material systems

Understanding the elastic properties of materials is critical for their safe incorporation and predictable performance. Current methods of bulk elastic characterization often have notable limitations for in situ structural applications, with usage restricted to simple geometries and material distributions. To address these existing issues, this study sought to expand the capabilities of resonant ultrasound spectroscopy (RUS), an established nondestructive evaluation method, to include the characterization of isotropic multi-material samples. In this work, finite-element-based RUS analysis consisted of numerical simulations and experimental testing of composite samples comprised of material pairs with varying elasticity and density contrasts. Utilizing genetic algorithm inversion and mode matching, our results demonstrate that elastic properties of multi-material samples can be reliably identified within several percent of known or nominal values using a minimum number of identified resonance modes, given sample mass is held consistent. The accurate recovery of material properties for composite samples of varying material similarity and geometry expands the pool of viable samples for RUS and advances the method towards in situ inspection and evaluation.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Inverse Modeling of Hydrologic Parameters in CLM4 via Generalized Polynomial Chaos in the Bayesian Framework

In this work, generalized polynomial chaos (gPC) expansion for land surface model parameter estimation is evaluated. We perform inverse modeling and compute the posterior distribution of the critical hydrological parameters that are subject to great uncertainty in the Community Land Model (CLM) for a given value of the output LH. The unknown parameters include those that have been identified as the most influential factors on the simulations of surface and subsurface runoff, latent and sensible heat fluxes, and soil moisture in CLM4.0. We set up the inversion problem in the Bayesian framework in two steps: (i) building a surrogate model expressing the input–output mapping, and (ii) performing inverse modeling and computing the posterior distributions of the input parameters using observation data for a given value of the output LH. The development of the surrogate model is carried out with a Bayesian procedure based on the variable selection methods that use gPC expansions. Our approach accounts for bases selection uncertainty and quantifies the importance of the gPC terms, and, hence, all of the input parameters, via the associated posterior probabilities.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Quantifying uncertainty in analysis of shockless dynamic compression experiments on platinum. II. Bayesian model calibration

Dynamic shockless compression experiments provide the ability to explore material behavior at extreme pressures but relatively low temperatures. Typically, the data from these types of experiments are interpreted through an analytic method called Lagrangian analysis. Here, in this work, alternative analysis methods are explored using modern statistical methods. Specifically, Bayesian model calibration is applied to a new set of platinum data shocklessly compressed to 570 GPa. Several platinum equation-of-state models are evaluated, including traditional parametric forms as well as a novel non-parametric model concept. The results are compared to those in Paper I obtained by inverse Lagrangian analysis. The comparisons suggest that Bayesian calibration is not only a viable framework for precise quantification of the compression path, but also reveals insights pertaining to trade-offs surrounding model form selection, sensitivities of the relevant experimental uncertainties, and assumptions and limitations within Lagrangian analysis. The non-parametric model method, in particular, is found to give precise unbiased results and is expected to be useful over a wide range of applications. The calibration results in estimates of the platinum principal isentrope over the full range of experimental pressures to a standard error of 1.6%, which extends the results from Paper I while maintaining the high precision required for the platinum pressure standard.

Brown, Justin Lee↗