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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Optical spectroscopy of molten fluorides: Methods, electronic and vibrational data, structural interpretation, and relevance to radiative heat transfer

In this study, to help address the need for predicting radiative heat transfer (RHT) behavior of molten salts, we conducted a comprehensive review of methods and data from optical spectroscopic measurements on molten fluoride salts. Transmittance, reflectance, and trans-reflectance experimental methods are discussed, along with the corresponding data reduction methodology and the limitations of each technique. Optical spectroscopy is a convenient indirect probe for changes in structural parameters with temperature and composition. Electronic and vibrational absorption data for transition-metal, lanthanide, and actinide solutes and vibrational absorption data for alkali and alkaline earth fluoride solvents are compiled, and the corresponding structural interpretation is discussed and compared with other experimental and theoretical work. We find that solvent and solute vibrational absorption can be significant in the mid-infrared, resulting in near-infrared edges of significance to RHT. Extrapolation and averaging of existing edge data leads to estimated gray absorption coefficient values at 700 °C of 546 m —1 for FLiBe and 276 m —1 for FLiNaK, both within the range of 1 – 6000 m —1 identified to be of engineering relevance for radiative heat transfer analysis.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Computational techniques for the analysis of small signals in high-statistics neutrino oscillation experiments

The current and upcoming generation of Very Large Volume Neutrino Telescopes – collecting unprecedented quantities of neutrino events – can be used to explore subtle effects in oscillation physics, such as (but not restricted to) the neutrino mass ordering. The sensitivity of an experiment to these effects can be estimated from Monte Carlo simulations. With the high number of events that will be collected, there is a trade-off between the computational expense of running such simulations and the inherent statistical uncertainty in the determined values. In such a scenario, it becomes impractical to produce and use adequately-sized sets of simulated events with traditional methods, such as Monte Carlo weighting. In this work we present a staged approach to the generation of expected distributions of observables in order to overcome these challenges. By combining multiple integration and smoothing techniques which address limited statistics from simulation it arrives at reliable analysis results using modest computational resources.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Cosmogenic surface exposure ( 10 Be) dating of raised beaches in Marguerite bay, Antarctic Peninsula: Implications for relative sea-level history

Understanding the dynamics of ice mass loss in polar regions is crucial for deciphering climate change and Glacio Isostatic Adjustment patterns. This study focuses on Marguerite Bay, located in the south-central Antarctic Peninsula. We dated raised beaches to investigate relative sea-level changes using the cosmogenic surface exposure ( 10 Be) method. Previous studies have provided valuable insights into the region's glacial history, but limitations in dating techniques and age estimates necessitate further investigation. By analysing raised shingle beaches in Gaul Cove of Horseshoe Island and the southern coast of Calmette Bay, this research aims to contribute relative sea-level change history for these areas. In Horseshoe Island's Gaul Cove, raised beaches clustered on prominent steps reveal a 15 m relative sea-level change over the last 3.31 ka. Differently, Calmette Bay exhibits a 36 m relative sea-level fall over the last 7.29 ka. Finally, these findings indicate significant and differential glacial-isostatic adjustments in both regions during the middle and late Holocene. Additionally, our data reveal accelerated sea-level fall periods corresponding to Holocene deglaciation and glacial advance events, indicating the shorelines' relative sea-level change sensitivity to climate change.

58 GEOSCIENCES↗
DOE OSTI2023

Hydrated doped-BaZrO 3 proton conductors studied by positron annihilation lifetime spectroscopy

The study of defect chemistry for doped BaZrO 3 proton conductors is of particular interest because of defect interactions that can affect the proton conductivity of the material. Protons incorporated due to the material's hydration can be trapped by negatively charged immobile dopants, reducing proton mobility. The reduction of the proton conduction impedes using BaZrO 3 materials in energy conversion applications at intermediate temperatures (300°C – 600°C). The probing of proton trapping in doped BaZrO 3 is hindered by the limited availability of techniques sensitive to defect chemistries. In this work, we used positron annihilation lifetime spectroscopy (PALS) to study the defect chemistry of Y-doped and Sc-doped BaZrO 3 . Using a two-state positron trapping model we showed that PALS can be used to study the defect chemistry of hydrated dense proton conductors. Positron trapping rates and lifetimes were correlated with doping levels of the materials. Probability significance t-tests were carried out for PALS parameters to verify whether there are differences/similarities for various populations: non-doped/doped, level and type of doping, high temperature, and surface effects. Further, the results revealed that the initial doping generates a significant number of traps available for positrons. Doping in yttrium increased the positron trapping rate, while this effect was not observed with scandium. Low-temperature hydration affects specimens significantly inhibiting positron trapping at undoped BaZrO 3 material and highly doped specimens. Positronium formation in rough surface layers, and highly doped specimens was detected but does not exceed 1%.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Cavitation-induced erosion in liquid metal spallation targets – A comparison between a predictive method and measured erosion damage to stainless steel target modules at the Spallation Neutron Source

Neutrons are produced for neutron scattering instruments at the Spallation Neutron Source by bombarding liquid mercury with a pulsed high-energy proton beam. The liquid mercury target material flows through a replaceable stainless-steel target vessel and cavitates during operation due to the extremely high heating rate caused by each proton pulse. Cavitation-induced erosion damage to the mercury-facing surfaces of target vessels is a key concern for target lifetime and has been the subject of considerable research. While numerous experiments have studied and modeled the progression of cavitation erosion damage to liquid metal target containers, direct quantitative measurements of actual erosion of a spallation target vessel were previously not available. Recently, the erosion damage to multiple target vessels operated at the Spallation Neutron Source was measured using a high-resolution laser scanning system, which provided an opportunity to study the efficacy of a cavitation damage progression model. In this paper, a cavitation progression modeling procedure developed using empirical observations is compared to measurements of samples from target vessels after operation. We discuss the strengths and limitations of the technique and propose methods for improving future modeling and predictive accuracy.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Lead Isotope Fingerprinting of Nanoscale Mineral Particles via Single Particle Inductively Coupled Plasma Mass Spectrometry

Determining lead (Pb) isotopic ratios is of broad interest across chemical disciplines for source tracing and age determinations, but the technique is inherently limited when multiple sources of Pb are present in a single sample. Single particle methods offer a solution to directly resolve multiple distinct isotopic ratios within individual samples. In this study, single particle inductively coupled plasma-mass spectrometry (spICP-MS) was performed using time-of-flight (TOF) and multicollector (MC)-based platforms to measure the Pb isotopic composition of individual nanoscale particles. Distinct Pb isotope ratios were measured in particles from four powdered galena samples of different origins (average single-particle 206Pb/207Pb ratios ranging from 0.91 to 1.28) using both the TOF and the MC-based platforms. Differentiation of galena particles in a mixture (liberated grains and those hosted in a silicate matrix) was possible due to detecting their unique multielemental fingerprints. The differing behavior of the two galena samples during digestion was investigated; undigested galena particles trapped within silicate minerals were detected using spICP-MS, which has implications for Pb recovery in bulk-scale isotopic analysis. The multinuclide detection capability of the ICP-TOF-MS instrument allowed for the simultaneous detection of secondary constituent elements within the nanoparticles and the identification of multiple populations of isotopically distinct Pb-bearing particles in a copper ore sample, whereas the increased sensitivity of the MC instrument enabled quantification of 204Pb, allowing differentiation using multiple isotopic ratios. A single particle isotope ratio analysis module was developed within an open-source spICP-TOF-MS data processing platform, enabling its adoption across chemical disciplines.

Goodman, Aaron J. [University of Montreal, Quebec,↗
DOE OSTI2020

Pressure Drop with Moving Contact Lines and Dynamic Contact Angles in a Hydrophobic Round Minichannel: Visualization via Synchrotron X-ray Imaging and Verification of Experimental Correlations

In hydrophobic mini- and microchannels, slug flow with moving contact lines is typically generated under various two-phase flow conditions. There is a significant pressure drop in this flow pattern with moving contact lines, which is closely related to the dynamic contact angles. Researchers have investigated dynamic contact angles experimentally for decades, but due to the limitations of visualization techniques, these experiments have typically been conducted in low Weber number regions (We < 10 –3 ). In this study, we clearly visualized the dynamic contact angles of a liquid slug in high Weber number regions (10 –3 < We <1) via synchrotron X-ray imaging with high temporal (~1000 fps) and spatial (~ 2 μm/pixel) resolutions. We precisely measured the pressure drop with moving contact lines in a hydrophobic minichannel (inner diameter = 1.018 mm). On the basis of our experimental data, we verified previous correlations for dynamic contact angles and explored the relationship between pressure drop with moving contact lines and dynamic contact angles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Dual-Responsive Macromolecular Surfaces with Binary Patterns

The development of nanopatterned interfaces incorporating multiple stimuli-responsive polymers has great potential for advancing smart sensors and molecular capture devices, yet it remains challenging due to limitations in patterning techniques and “grafting from” methods. Here, we present a binary-patterned surface featuring honeycomb-shaped photothermal polypyrrole (PPy) and thermally responsive poly(ethylene glycol methyl ether acrylate-co-poly(ethylene glycol) methyl ether acrylate) [poly(EGMEA-co-PEGMEA)] brushes within the cavities, fabricated using colloidal lithography and surface-initiated photoinduced electron transfer-reversible addition–fragmentation chain transfer (SI-PET-RAFT) polymerization. The morphology of the surface can be precisely tuned by adjusting the height of each domain. This design integrates unique topographical features with the stimuli-responsiveness of the polymer, enabling the collapse of the copolymer brushes through direct heating or photothermal conversion of PPy under near-IR light. In conclusion, this innovative system offers potential capture-release functionality, providing versatility for diverse applications and enhancing adaptability across different functional scenarios.

Copolymers↗
DOE OSTI2021

Insights into the Li Diffusion Mechanism in Si/C Composite Anodes for Lithium-Ion Batteries

Recently, Si/C composite materials have attracted enormous research interest as the most promising candidates for the anodes of next-generation lithium-ion batteries, owing to their high energy density and mechanical buffering property. However, the fundamental mechanism of Li diffusion behavior in various Si/C composite materials remains unclear, with our understanding limited by experimental techniques and continuum modeling methodologies. Herein, the atomic behavior of Li diffusion in the Si/C composite material is studied within the framework of density functional theory. Two representative structural mixing formats, that is, simple mixture mode and core-shell mode, are modeled and compared. We discover that the carbon material increases Li diffusion in silicon from 7.75 x 10 -5 to 2.097 x 10 -4 cm 2 /s. The boost is about 50% more obvious in the mixture mode, while the core-shell structure shows more dependence on the atomic structures of the carbon layer. These results offer new insights into Li diffusion behavior in Si/C composites and unlock the enhancing mechanism for Li diffusion in Si/C. Furthermore, this understanding facilitates the modeling of batteries with composite anodes and will guide the corresponding structure designs for robust and high-energy-density batteries.

25 ENERGY STORAGE↗
DOE OSTI2024

Screening Cu-Zeolites for Methane Activation Using Curriculum-Based Training

Machine learning (ML), when used synergistically with atomistic simulations, has recently emerged as a powerful tool for accelerated catalyst discovery. However, the application of these techniques has been limited by the lack of interpretable and transferable ML models. In this work, we propose a curriculum-based training (CBT) philosophy to systematically develop reactive machine learning potentials (rMLPs) for high-throughput screening of zeolite catalysts. Our CBT approach combines several different types of calculations to gradually teach the ML model about the relevant regions of the reactive potential energy surface. The resulting rMLPs are accurate, transferable, and interpretable. We further demonstrate the effectiveness of this approach by exhaustively screening thousands of [CuOCu] 2+ sites across hundreds of Cu-zeolites for the industrially relevant methane activation reaction. Specifically, this large-scale analysis of the entire International Zeolite Association (IZA) database identifies a set of previously unexplored zeolites (i.e., MEI, ATN, EWO, and CAS) that show the highest ensemble-averaged rates for [CuOCu] 2+ -catalyzed methane activation. We believe that this CBT philosophy can be generally applied to other zeolite-catalyzed reactions and, subsequently, to other types of heterogeneous catalysts. Thus, this represents an important step toward overcoming the long-standing barriers within the computational heterogeneous catalysis community.

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

Precambrian Crystalline Basement Properties From Pressure History Matching and Implications for Induced Seismicity in the US Midcontinent

Injection-induced seismicity across the US midcontinent has almost exclusively occurred in the crystalline basement that underlies the Arbuckle Group aquifer and its equivalents, the primary wastewater disposal zone in this region. However, the properties of the basement are not well known. Newly compiled data, from Class I wells in Kansas, provide a unique record of pressures in the Arbuckle and an opportunity to constrain the reservoir-scale properties of the basement such as permeability, diffusivity, and specific storage. Constraints on these parameters are critical for modeling fluid flow and pressures across the entire Arbuckle-basement system, and are necessary for accurate evaluation and prediction of injection-induced earthquakes. Here, we present a detailed, three-dimensional geological and pressure history-matched numerical model for the Arbuckle and basement, based on data from >400 wells covering a large region in south-central Kansas, where injection-induced seismicity has been concentrated since 2014. Simulations of dynamic data from 319 wells indicate that Arbuckle pressures have increased by 1.1 MPa in high injection rate areas and an overpressure of <0.1 MPa may be the cause of seismicity in the basement. Pressure-history matching also yields the likely range in porosity (0.3%–7%), permeability (0.1–0.7 mD), and diffusivity (0.004–0.07 m2 /s) for the basement. The resulting estimates suggest reservoir-scale properties of the basement are enhanced by faults and fractures. Importantly, the diffusivities determined in this study are lower than estimates derived from Kansas earthquake triggering fronts, and suggest that such seismicity-based techniques may have limitations, particularly where spacetime patterns between injection and seismicity are complex.

58 GEOSCIENCES↗
DOE OSTI2026

Integrated-photonics-based systems for polarization-gradient cooling of trapped ions

Trapped ions are a promising modality for quantum systems, with demonstrated utility as the basis for quantum processors and optical clocks. However, traditional trapped-ion systems are implemented using complex free-space optical configurations, whose large size and susceptibility to vibrations and drift inhibit scaling to large numbers of qubits. In recent years, integrated-photonics-based systems have been demonstrated as an avenue to address the challenge of scaling trapped-ion systems while maintaining high fidelities. While these previous demonstrations have implemented both Doppler and resolved-sideband cooling of trapped ions, these cooling techniques are fundamentally limited in efficiency. In contrast, polarization-gradient cooling can enable faster and more power-efficient cooling and, therefore, improved computational efficiencies in trapped-ion systems. While free-space implementations of polarization-gradient cooling have demonstrated advantages over other cooling mechanisms, polarization-gradient cooling has never previously been implemented using integrated photonics. In this paper, we design and experimentally demonstrate key polarization-diverse integrated-photonics devices and utilize them to implement a variety of integrated-photonics-based polarization-gradient-cooling systems, culminating in the first experimental demonstration of polarization-gradient cooling of a trapped ion by an integrated-photonics-based system. By demonstrating polarization-gradient cooling using an integrated-photonics-based system and, in general, opening up the field of polarization-diverse integrated-photonics-based devices and systems for trapped ions, this work facilitates new capabilities for integrated-photonics-based trapped-ion platforms.

atom optics↗
DOE OSTI2025

A bi-channel aided stitching of atomic force microscopy images

Microscopy is an essential tool in scientific research, enabling the visualization of structures at micro- and nanoscale resolutions. However, the field of microscopy often encounters limitations in field-of-view (FOV), restricting the amount of sample that can be imaged in a single capture. To overcome this limitation, image stitching techniques have been developed to seamlessly merge multiple overlapping images into a single, high-resolution composite. The images collected from microscope need to be optimally stitched before accurate physical information can be extracted from post analysis. However, the existing stitching tools either struggle to stitch images together when the microscopy images are feature sparse or cannot address all the transformations of images when performing image stitching. To address these issues, we propose a bi-channel aided feature-based image stitching method and demonstrate its use on Atomic Force Microscopy (AFM) generated Pantoea sp. YR343 biofilm and PTO thin film sample images as experimental data. The topographical channel image of AFM data captures the morphological details of the sample, and a stitched topographical image is desired for researchers. We utilize the amplitude and phase channels of AFM data to maximize the matching features and to estimate the position of the original topographical images and show that the proposed bi-channel aided stitching method outperforms the traditional direct stitching approach in AFM topographical image stitching task. Here, we demonstrated the application on AFM, but similar approaches could be employed of optical microscopy with brightfield and fluorescence channels. We believe this proposed workflow can serve as a valuable augmentation strategy for microscopy image stitching tasks and will benefit the experimentalist to avoid erroneous analysis and discovery due to incorrect stitching.

Atomic force microscopy↗
DOE OSTI2023

Subsurface spectroscopy of heterogeneous materials using optical wavefront shaping

Plastic-bonded explosives and propellants consist of energetic molecular crystals embedded in a polymer matrix that also includes additives, such as taggants, plasticizers, grit, antioxidants, etc. Furthermore, this heterogeneous composition renders these materials optically opaque, limiting optical characterization techniques (e.g., Raman spectroscopy) to probing chemical reactions at the sur-face. However, many reactions of interest are believed to occur inside the material where current optical techniques can not probe. To address this challenge, we have developed a new optical technique that utilizes feedback assisted wavefront shaping (using spatial light modulators) to focus probe light inside a heterogeneous material, such that we can perform subsurface spectroscopy. Recently, we demonstrated this technique by monitoring subsurface photodegradation and thermal degradation of Eu-doped molecular crystals using both fluorescence and Raman spectroscopy. Based off these successes we are now looking into improvements to this technique to allow for greater time resolution, including replacing our spatial light modulators with fast digital mirror devices, using ns optical phase conjugation, and self-healing optical beams.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Constraining chaos: Enforcing dynamical invariants in the training of reservoir computers

Drawing on ergodic theory, we introduce a novel training method for machine learning based forecasting methods for chaotic dynamical systems. The training enforces dynamical invariants—such as the Lyapunov exponent spectrum and the fractal dimension—in the systems of interest, enabling longer and more stable forecasts when operating with limited data. The technique is demonstrated in detail using reservoir computing, a specific kind of recurrent neural network. Finally, results are given for the Lorenz 1996 chaotic dynamical system and a spectral quasi-geostrophic model of the atmosphere, both typical test cases for numerical weather prediction.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Metrology for femtosecond pulsed x-ray heating in diamond anvil cell experiments at the European XFEL: Revisiting the iron phase diagram up to 150 GPa

The development of pulsed intense x-ray sources, such as free electron laser, offers new avenues for high pressure experiments. Here, we study the feasibility and metrology of x-ray heating in diamond anvil cells at the European x-ray free electron laser. This method enables one to volumetrically heat the sample while inhibiting chemical migration and probing the crystallographic structure of the sample throughout the heating with a high repetition rate. We focus our study on iron, whose phase diagram is well established up to 100 GPa, to explore the possibilities and limitations of this technique. We volumetrically heat iron samples at starting pressures ranging from 10 to 138 GPa, using the x-ray beam pulsed at 4.5 MHz in a serial pump-and-probe experimental design. Experimental challenges arise from temperature gradients within the sample, changes in temperature at the 100 ns timescale, the difficulty of direct temperature estimates, the effect of thermal pressure, and the presence of metastable crystallites due to rapid cycles of heating and cooling. Hence, we develop a multi-crystal-like data processing method that allows us to account for sample heterogeneity in probed conditions. We then calibrate our measurements using known physical properties of iron under pressure. Thermal pressure in our experiments increases from 4% of the isochoric prediction at 10 GPa to 23% at 138 GPa, and we show that our data are in agreement with most previous observations of iron in this pressure range. The method can now be implemented at higher pressures and temperatures and on materials with unknown phase diagrams.

Materials science↗
DOE OSTI2022

The H I content of red geyser galaxies

Red geysers are a specific type of quiescent galaxy, denoted by twin jets emerging from their galactic centres. These bisymmetric jets possibly inject energy and heat into the surrounding material, effectively suppressing star formation by stabilizing cool gas. In order to confirm the presence and evolutionary consequences of these jets, this paper discusses the scaling, stacking, and conversion of 21-cm H I flux data sourced from the H I -MaNGA survey into H I gas-to-stellar mass (G/S) spectra. Our samples were dominated by non-detections, or galaxies with weak H I signals, and consequently by H I upper limits. The stacking technique discussed successfully resolved emission features in both the red geyser G/S spectrum and the control sample G/S spectrum. From these stacked spectra, we find that on average, red geyser galaxies have G/S of 0.086 ± 0.011 (random) + 0.029 (systematic), while non-red geyser galaxies of similar stellar mass have a G/S ratio of 0.039 ± 0.018 (random) + 0.013 (systematic). Therefore, we find no statistically significant evidence that the H I content of red geysers is different from the general quiescent population.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Approximate quantum circuit synthesis using block encodings

One of the challenges in quantum computing is the synthesis of unitary operators into quantum circuits with polylogarithmic gate complexity. Exact synthesis of generic unitaries requires an exponential number of gates in general. We propose a novel approximate quantum circuit synthesis technique by relaxing the unitary constraints and interchanging them for ancilla qubits via block encodings. This approach combines smaller block encodings, which are easier to synthesize, into quantum circuits for larger operators. Due to the use of block encodings, our technique is not limited to unitary operators and can be applied for the synthesis of arbitrary operators. Overall, we show that operators which can be approximated by a canonical polyadic expression with a polylogarithmic number of terms can be synthesized with polylogarithmic gate complexity with respect to the matrix dimension.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗