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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Characterization with dense array data of seismic sources in the shallow part of the San Jacinto fault zone

SUMMARY We analyse dominant sources identified in a catalogue of more than 156 000 localizations performed using a 26-d data set recorded by a dense array set on the San Jacinto fault near Anza, in California. Events were localized using an array processing technique called Match Field Processing. As for all array processing techniques, the quality of the event position decrease when the events are outside of the array. We thus separate localizations in and outside the array using simple geometrical conditions. We compare the time distribution of the localization to additional data such as meteorological data, day of human activity as well as existing catalogues to determine the nature of the dominant events located using our method. We find that most of the events located outside of the array could be attributed to a surface structure excited by wind. On the other hand, part of the localizations under the array occur during regional earthquakes and could correspond to diffraction on the fault's heterogeneities. The rest of the localizations inside the array could be generated by the fault itself.

Geochemistry & Geophysics↗
DOE OSTI2022

Machine‐Learning Spectral Indicators of Topology

Abstract Topological materials discovery has emerged as an important frontier in condensed matter physics. While theoretical classification frameworks have been used to identify thousands of candidate topological materials, experimental determination of materials’ topology often poses significant technical challenges. X‐ray absorption spectroscopy (XAS) is a widely used materials characterization technique sensitive to atoms’ local symmetry and chemical bonding, which are intimately linked to band topology by the theory of topological quantum chemistry (TQC). Moreover, as a local structural probe, XAS is known to have high quantitative agreement between experiment and calculation, suggesting that insights from computational spectra can effectively inform experiments. In this work, computed X‐ray absorption near‐edge structure (XANES) spectra of more than 10 000 inorganic materials to train a neural network (NN) classifier that predicts topological class directly from XANES signatures, achieving F 1 scores of 89% and 93% for topological and trivial classes, respectively is leveraged. Given the simplicity of the XAS setup and its compatibility with multimodal sample environments, the proposed machine‐learning‐augmented XAS topological indicator has the potential to discover broader categories of topological materials, such as non‐cleavable compounds and amorphous materials, and may further inform field‐driven phenomena in situ, such as magnetic field‐driven topological phase transitions.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Improving the picture of atomic structure in nonoriented polymer domains using the pair distribution function: A study of polyamide 6

Abstract Investigations of the atomic structures within polyamides started over 80 years ago and continue today. These weakly ordered materials diffract X‐rays poorly and typically require postprocessing to obtain idealized samples for structural studies. An important goal remains to develop techniques to study the local structure in its natural state, with atomic resolution, and with sensitivity to subtle changes due to synthesis conditions or other technologically relevant processing procedures. Here, we compare the structures of as‐produced, nonoriented polyamide 6 ([C 6 H 11 NO] n ) from both hydrolytic and anionic processes. A total scattering pair distribution function approach is used to elucidate information about the atomic bonding, molecular conformation, chain packing, crystallite size, and ratio of ordered to disordered domain content. The results are compared with those from standard analytical methods.

Terban, Maxwell W.↗
DOE OSTI2021

Evaluation of precipitation indices in suites of dynamically and statistically downscaled regional climate models over Florida

Abstract The present work evaluates historical precipitation and its indices defined by the Expert Team on Climate Change Detection and Indices (ETCCDI) in suites of dynamically and statistically downscaled regional climate models (RCMs) against NOAA’s Global Historical Climatology Network Daily (GHCN-Daily) dataset over Florida. The models examined here are: (1) nested RCMs involved in the North American CORDEX (NA-CORDEX) program, (2) variable resolution Community Earth System Models (VR-CESM), (3) Coupled Model Intercomparison Project phase 5 (CMIP5) models statistically downscaled using localized constructed analogs (LOCA) technique. To quantify observational uncertainty, three in situ-based (PRISM, Livneh, CPC) and three reanalysis (ERA5, MERRA2, NARR) datasets are also evaluated against the station data. The reanalyses and dynamically downscaled RCMs generally underestimate the magnitude of the monthly precipitation and the frequency of the extreme rainfall in summer. The models forced with CanESM2 miss the phase of the seasonality of extreme precipitation. All models and reanalyses severely underestimate both the mean and interannual variability of mean wet-day precipitation (SDII), consecutive dry days (CDD), and overestimate consecutive wet days (CWD). Metric analysis suggests large uncertainty across NA-CORDEX models. Both the LOCA and VR-CESM models perform better than the majority of models. Overall, RegCM4 and WRF models perform poorer than the median model performance. The performance uncertainty across models is comparable to that in the reanalyses. Specifically, NARR performs poorer than the median model performance in simulating the mean indices and MERRA2 performs worse than the majority of models in capturing the interannual variability of the indices.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Scalable preconditioning for the stabilized contact mechanics problem

We present a family of preconditioning strategies for the contact problem in fractured and faulted porous media. We combine low-order continuous finite elements to simulate the bulk deformation with piecewise constant Lagrange multipliers to impose the frictional contact constraints. This formulation is not uniformly inf-sup stable and requires stabilization. We improve previous work by Franceschini et al. (2020) by introducing a novel jump stabilization technique that requires only local geometrical and mechanical properties. We then design scalable preconditioning strategies that take advantage of the block structure of the Jacobian matrix using a physics-based partitioning of the unknowns by field type, namely displacement and Lagrange multipliers. The key to the success of the proposed preconditioners is a pseudo-Schur complement obtained by eliminating the Lagrange multiplier degrees of freedom, which can then be efficiently solved using an optimal multigrid method. Numerical results, including complex real-world problems, are presented to illustrate theoretical properties, scalability and robustness of the preconditioner. A comparison with other approaches available in the literature is also provided.

58 GEOSCIENCES↗
DOE OSTI2025

Compositionally-driven surface nanostructuring on refractory compositionally complex alloys under low energy helium bombardment

Additive manufacturing enables user-defined control of the compositional complexity, opening new design spaces for complex concentrated alloys (CCAs). Refractory CCAs may offer enhanced performance in the divertor region of a fusion reactor environment where plasma-facing materials will be subject to high temperatures, low energy He and D particles, and 14 MeV neutrons. In this work, specimens with the nominal composition of NbTaMoTi, NbTaMo, NbTaTi, and NbTa were fabricated via directed energy deposition (DED) then bombarded with 40 eV He ions to a fluence of 2x10 26 m −2 at ∼ 1000 K. Post irradiation, the surface morphology and composition were examined with electron microscopy and x-ray photoelectron spectroscopy to offer information on the spatial distribution of surface nano-structuring. Sub-surface He bubbles driving the nano-structuring were examined with electron microscopy techniques. Analysis indicates the local composition directly influences the He bubble and tendril size, while the region with the highest complexity showed the shortest nano-structuring. Molecular Dynamics simulations complement the experimental results, showing comparable helium bubble growth and migration as a function of compositional complexity. This work demonstrates the compositional dependence of surface nanostructure formation of compositionally complex alloys, important for future design of complex plasma facing materials in fusion reactors.

Complex concentrated alloys↗
DOE OSTI2024

Electrified Operando -Freezing of Electrocatalytic CO 2 Reduction Cells for Cryogenic Electron Microscopy

The ability to freeze and stabilize reaction intermediates in their metastable states and obtain their structural and chemical information with high spatial resolution would be very powerful to unravel the fundamentals in many important materials technologies such as catalysis and batteries. Here, we develop an electrified operando-freezing methodology for the first time to preserve these metastable states under electrochemical reaction conditions for cryogenic electron microscopy (cryo-EM) imaging and spectroscopy. Using Cu catalysts for CO 2 reduction as a model system, we observe restructuring of the Cu catalyst in a CO 2 atmosphere while the same catalyst remains intact in an air atmosphere at the nanometer scale. Furthermore, we discover the existence of single valance Cu (1+) state and C-O bonding at the electrified liquid-solid interface of the operando-frozen samples, which are key reaction intermediates that traditional ex situ measurements fail to detect. Finally, this work highlights our novel technique to study the local structure and chemistry of electrified liquid-solid interfaces, which has broad impact for many electrochemical reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Single-particle detection of enhanced polarizability in Au-decorated semiconducting nanorods via scanning dielectric microscopy

Hybrid nanostructures that combine semiconducting and metallic components offer great potential for photothermal therapy, optoelectronics, and sensing, by integrating tunable optical properties with enhanced light absorption and charge transport. Boosting the integrated performance of these hybrid systems demands techniques capable of probing local variations of the physical properties inaccessible to bulk analysis. Here, we report the single-particle dielectric characterization of hybrid, semiconducting bismuth sulfide (Bi 2 S 3 ) nanorods (NR) decorated with metallic Au nanoparticles (NP), employing scanning dielectric microscopy, which uses electrostatic force microscopy in combination with finite-element numerical simulations. We reveal a pronounced enhancement in the local dielectric response of Bi2S3 upon Au decoration, attributed to interfacial polarization and electron transfer from Au to the Bi 2 S 3 matrix, thus suggesting a enhanced metallic-like polarizability at the single-particle level. Numerical simulations show that the response is dominated by the vertical component of the permittivity and that the decorating metallic Au NP produce only moderate shielding of the semiconductor Bi 2 S 3 NR core, indicating that the large increase in the dielectric response originates primarily from intrinsic modifications within the NR. Overall, these findings provide direct insight into structure–property relationships at the single-particle level, supporting the rational design of advanced hybrid nanostructures with tailored electronic functionalities.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Toward ultrafast soft x-ray spectroscopy of organic photovoltaic devices

Novel ultrafast x-ray sources based on high harmonic generation and at x-ray free electron lasers are opening up new opportunities to resolve complex ultrafast processes in condensed phase systems with exceptional temporal resolution and atomic site specificity. In this perspective, we present techniques for resolving charge localization, transfer, and separation processes in organic semiconductors and organic photovoltaic devices with time-resolved soft x-ray spectroscopy. We review recent results in ultrafast soft x-ray spectroscopy of these systems and discuss routes to overcome the technical challenges in performing time-resolved x-ray experiments on photosensitive materials with poor thermal conductivity and low pump intensity thresholds for nonlinear effects.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Universal signal scaling in microwave impedance microscopy

Microwave impedance microscopy (MIM) is an emerging scanning probe technique that measures the local complex dielectric function using near-field microwave. Although it has made significant impacts in diverse fields, a systematic, quantitative understanding of the signal's dependence on various important design parameters is lacking. Here, we show that for a wide range of MIM implementations, given a complex tip-sample admittance change ΔΥ, the MIM signal—the amplified change in the reflected microwave amplitude—is –G · ΔΥ/2Υ 0 · η 2 · V in , where η is the ratio of the microwave voltage at the probe to the incident microwave amplitude, Y o is the system admittance, and G is the total voltage gain. For linear circuits, η is determined by the circuit design and does not depend on V in . We show that the maximum achievable signal for different designs scales with η 2 or η when limited by input power or sample perturbation, respectively. Furthermore, this universal scaling provides guidance on diverse design goals, including maximizing narrow-band signal for imaging and balancing bandwidth and signal strength for spectroscopy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Spectral localizer for line-gapped non-Hermitian systems

Short-ranged and line-gapped non-Hermitian Hamiltonians have strong topological invariants given by an index of an associated Fredholm operator. It is shown how these invariants can be accessed via the signature of a suitable spectral localizer. Here, this numerical technique is implemented in an example with relevance to the design of topological photonic systems, such as topological lasers.

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

Two-dimensional correlation analysis for x-ray photoelectron spectroscopy

Abstract X-ray photoelectron spectroscopy (XPS) measures the binding energy of core-level electrons, which are well-localised to specific atomic sites in a molecular system, providing valuable information on the local chemical environment. The technique relies on measuring the photoelectron spectrum upon x-ray photoionisation, and the resolution is often limited by the bandwidth of the ionising x-ray pulse. This is particularly problematic for time-resolved XPS, where the desired time resolution enforces a fundamental lower limit on the bandwidth of the x-ray source. In this work, we report a novel correlation analysis which exploits the correlation between the x-ray and photoelectron spectra to improve the resolution of XPS measurements. We show that with this correlation-based spectral-domain ghost imaging method we can achieve sub-bandwidth resolution in XPS measurements. This analysis method enables XPS for sources with large bandwidth or spectral jitter, previously considered unfeasible for XPS measurements.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Benchmarking embedded chain breaking in quantum annealing*

Quantum annealing solves combinatorial optimization problems by finding the energetic ground states of an embedded Hamiltonian. However, quantum annealing dynamics under the embedded Hamiltonian may violate the principles of adiabatic evolution and generate excitations that correspond to errors in the computed solution. Here we empirically benchmark the probability of chain breaks and identify sweet spots for solving a suite of embedded Hamiltonians. We further correlate the physical location of chain breaks in the quantum annealing hardware with the underlying embedding technique and use these localized rates in a tailored post-processing strategies. Our results demonstrate how to use characterization of the quantum annealing hardware to tune the embedded Hamiltonian and remove computational errors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

A supernodal all-pairs shortest path algorithm

We show how to exploit graph sparsity in the Floyd-Warshall algorithm for the all-pairs shortest path (Apsp) problem. Floyd-Warshall is an attractive choice for Apsp on high-performing systems due to its structural similarity to solving dense linear systems and matrix multiplication. However, if sparsity of the input graph is not properly exploited, Floyd-Warshall will perform unnecessary asymptotic work and thus may not be a suitable choice for many input graphs. To overcome this limitation, the key idea in our approach is to use the known algebraic relationship between Floyd-Warshall and Gaussian elimination, and import several algorithmic techniques from sparse Cholesky factorization, namely, fill-in reducing ordering, symbolic analysis, supernodal traversal, and elimination tree parallelism. When combined, these techniques reduce computation, improve locality and enhance parallelism. We implement these ideas in an efficient shared memory parallel prototype that is orders of magnitude faster than an efficient multi-threaded baseline Floyd-Warshall that does not exploit sparsity. Our experiments suggest that the Floyd-Warshall algorithm can compete with Dijkstra's algorithm (the algorithmic core of Johnson's algorithm) for several classes sparse graphs.

Sao, Piyush↗
DOE OSTI2021

Quantum Sensed Electron Spin Resonance Discovery Platform (Final Report)

The properties of materials can change dramatically at the nanoscale new and useful properties can emerge. An example is found in the paramagnetism in iron oxide magnetic nanoparticles. Using magnetically sensitive nitrogen-vacancy centers in diamond, we developed a platform to study electron spin resonance of nanoscale materials. To implement the platform, diamond substrates were prepared with nitrogen vacancy centers near the surface. Nanoparticles were placed on the surface using a drop casting technique. Using optical and microwave pulsing techniques, we demonstrated T1 relaxometry and double electron-electron resonance techniques for measuring the local electron spin resonance. The diamond NV platform developed in this project provides a combination of good magnetic field sensitivity and high spatial resolution and will be used for future investigations of nanomaterials and quantum materials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Vector sensor-based acoustic monitoring system

An acoustic monitoring system characterizes, classifies, and geo-locates anthropogenic and natural sounds in near real time. The system includes a compact array of three acoustic vector sensors, which measures acoustic pressure and the three-dimensional particle velocity vector associated with the propagation of an acoustic wave, thereby inherently providing bearing information to an underwater source of sound. Beamforming techniques provide sound source localization, allowing for characterization of the acoustic signature of specific underwater acoustic sources.

Raghukumar, Kaustubha↗