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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Three-dimensional lattice modulations in the charge density wave system Lu 2 Ir 3 Si 5

Using total and resonant x-ray scattering coupled to large-scale computer modeling, we study the lattice modulations in the complex charge density wave (CDW) material Lu 2 ⁢Ir 3 ⁢Si 5 . Here, we find that it is a unique quantum system where periodic lattice modulations related to emergent CDW order occur in three orthogonal atomic planes of the crystal lattice, leading to the emergence of an unusual three-dimensional (3D) pattern of short and long Ir-Ir and Lu-Lu bonds. The 3D character of observed lattice modulations explains the largely isotropic character of the changes in the electronic properties occurring when the CDW order sets in, demonstrating the strong electron-lattice coupling in Lu 2 ⁢Ir 3 ⁢Si 5 . The result is supported by DFT calculations based on the experimental structure data. Altogether, our work provides strong evidence for the presence of a relationship between the dimensionality of emergent lattice distortions and that of concurrent changes in the electronic properties of CDW materials. The relationship may need to be accounted for when these materials are explored for practical applications.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Statistical Correlation Between Quantum Entanglement and Spin–Orbit Coupling in Crossed Beam Molecular Dynamics

Non-classical features like interference are already being harnessed to control the output of chemical reactions. However, quantum entanglement which is an equally enigmatic many-body quantum correlation can also be used as a powerful resource yet has eluded explicit attention. In this report, an experimental scheme under the crossed beam molecular dynamical setup, with the F + HD reaction, is proposed aiming to study the possible influence of entanglement within reactant pairs on the angular features of the product distribution. The aforesaid reaction has garnered interest recently, as an unusual horseshoe shape pattern in the product (HF) distribution was observed, which has been attributed to the coupling of spin and orbital degrees of freedom. An experimental scheme is proposed aiming to study the possible influence of entanglement on the necessity for the inclusion of such spin–orbit characteristics, under circumstances wherein the existence of entanglement and spin–orbit interaction is simultaneously detectable. The attainable results are further numerically simulated highlighting specific patterns corresponding to various possibilities. Finally, such studies if extended can provide unforeseen mechanistic insight into analogous reactions, too, from the lens of quantum information.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Bulk Spray and Individual Plume Characterization of LPG and Iso-Octane Sprays at Engine-Like Conditions

This study presents experimental and numerical examination of directly injected (DI) propane and iso-octane, surrogates for liquified petroleum gas (LPG) and gasoline, respectively, at various engine like conditions with the overall objective to establish the baseline with regards to fuel delivery required for future high efficiency DI-LPG fueled heavy-duty engines. Sprays for both iso-octane and propane were characterized and the results from the optical diagnostic techniques including high-speed Schlieren and planar Mie scattering imaging were applied to differentiate the liquid-phase regions and the bulk spray phenomenon from single plume behaviors. The experimental results, coupled with high-fidelity internal nozzle-flow simulations were then used to define best practices in CFD Lagrangian spray models. Optical imaging revealed that unlike iso-octane, propane’s spray propagation was fed by its flash boiling, spray collapse, and high degree of vaporization, resulting in a direct proportionality of propane’s penetration length to temperature. These unique features of propane and its variation from iso-octane’s spray pattern, contributed to its classification as an unconventional spray. Appropriate corrections to the injection and breakup models were developed to reproduce the under-expanded jet dynamics and to mimic the flash boiling-driven spray development observed with propane sprays. The simulation results were found to be sensitive to cone and inclusion angles of the blob injector. The current work represents a first assessment of the capability of the commonly available models for engine-spray simulations and highlights the fact that, despite the reasonable agreement obtained in the fuel vapor morphology, the representation of the liquid phase lacks accuracy and requires further model development.

02 PETROLEUM↗
DOE OSTI2026

Dispersion of high oxygen permeability ionomers in water-propanol solutions

There is a growing interest in high oxygen permeability ionomers (HOPI) for better-performing proton exchange membrane fuel cell (PEMFC) catalyst layers. In this study, we used small-angle x-ray scattering (SAXS) to analyze dispersions of two types of perfluorinated sulfonic acid (PFSA) ionomers and a HOPI in water and propanol solvents, at concentrations between 1 wt% and 15 wt%. HOPI dispersions exhibited the interference peak typical of ionomers; by separately fitting the peak and higher- q regions with several models, we demonstrated that HOPI aggregates have a closer average spacing than conventional PFSA ionomers, and smaller aggregate size when assuming a cylindrical geometry. By measuring conventional PFSA ionomers with two side chain lengths and several equivalent weights, we showed that these side chain parameters alone did not explain the differences in aggregate spacing or size. In addition, the pattern was present whether samples were prepared in a 50/50 water/propanol or a more propanol-rich mixture. As such, the structural differences of HOPI could be due to its different backbone monomer. A better understanding of the influence of the HOPI chemistry on dispersion properties could help explain the ink structure and drying characteristics of HOPI observed in prior work. Future study of ionomer-catalyst mixtures, such as measuring ionomer adsorption to carbon, would help elucidate the role of ionomer from ink formulation to the cast electrode.

Aquivion↗
DOE OSTI2023

Elucidating the speciation of extracted lanthanides by diglycolamides

Many studies over the past few decades have been devoted to addressing the application of diglycolamides (DGAs) for hydrometallurgical-based, f-element separations. Work to date has shown the molecular structure of a DGA derivative can have a significant impact on intra-lanthanide partitioning patterns. More recent studies have pushed towards probing the structure function relationship of the lanthanide-DGA complex to enable the design of more efficient lanthanide separation systems. Spectroscopic techniques, such as UV–Visible, Fourier Transformed Infrared Spectroscopy (FT-IR), Nuclear Magnetic Resonance (NMR), and Extended X-ray Absorption Fine Structure (EXAFS), provide information regarding the inner-sphere coordination of a given lanthanide-DGA complex. Scattering techniques, such as Dynamic Light Scattering (DLS), Small-Angle X-ray Scattering (SAXS), and Small-Angle Neutron Scattering (SANS), address nanoscale structures including aggregate sizes and morphology. Here, this review assesses the current state-of-knowledge regarding lanthanide-DGA hydrometallurgical (i.e., solvent extraction systems) interrogated using spectroscopic and scattering techniques to characterize the extracted Ln 3+ DGA species. Of particular interest to this review is the impact of varied diluents, inclusion and variation of phase modifiers, and DGA derivatization on system characteristics. While there has been extensive literature on the application of DGAs for f-element separations, the literature lacks a collective assessment of the speciation of Ln 3+ in the organic phase. This review provides new insights into the field of DGA separations, explicitly with an application to intra-lanthanide separations. Specifically, this review illustrates the importance of both the co-extraction anion (Cl - , NO 3 - , or ClO 4 - ) as it pertains to both the aggregate size and Ln 3+ distribution coefficient. It is evident the ability of the anion to disrupt the hydrogen bonding network limits both aggregate size and distribution coefficients according to the Hoffmeister series. This suggests the importance of the large, softer anions with a low charge-to-surface area ratio on encouraging hydrogen bond interactions. In addition, the co-extracted cation (H + vs Na + ) is important for mitigating transfer of Ln 3+ from the aqueous to the organic phase through extensive hydrogen bonding networks. These networks are responsible for forming supramolecular aggregates where a change in morphology is observed with increasing concentrations of H + and/or Ln 3+ in the organic phase.

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

Direct structural retrieval from gas-phase ultrafast diffraction data using a genetic algorithm

Ultrafast scattering techniques such as ultrafast electron diffraction and ultrafast x-ray diffraction have been utilized to elucidate the structural dynamics, reaction intermediates, and final products in molecular reactions following photoexcitation. The time-dependent structures are typically not directly retrieved from the experimental data, but they rely on comparison with calculations. The genetic algorithm (GA), a global optimization strategy, can be used to retrieve the molecular structures directly from diffraction patterns without any theoretical input. However, the robustness of the GA with respect to real experimental conditions such as a limited momentum transfer range, noise, and artifacts has not been studied in detail. In this work, we characterize the performance of the GA with simulated data that mimic realistic experimental conditions. We have developed and implemented a variant of the GA specific to diffraction measurements which performs better in the presence of imperfect data compared to the standard implementation of the GA. We demonstrate this method with both synthetic data and experimental ultrafast electron diffraction data on the UV-induced photodissociation of trifluoroiodomethane (C⁢F 3⁡ I) molecules.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Recoil imaging for dark matter, neutrinos, and physics beyond the Standard Model

Recoil imaging entails the detection of spatially resolved ionization tracks generated by particle interactions. This is a highly sought-after capability in many classes of detector, with broad applications across particle and astroparticle physics. However, at low energies, where ionization signatures are small in size, recoil imaging only seems to be a practical goal for micro-pattern gas detectors. This white paper outlines the physics case for recoil imaging, and puts forward a decadal plan to advance towards the directional detection of low-energy recoils with sensitivity and resolution close to fundamental performance limits. The science case covered includes: the discovery of dark matter into the neutrino fog, directional detection of sub-MeV solar neutrinos, the precision study of coherent-elastic neutrino-nucleus scattering, the detection of solar axions, the measurement of the Migdal effect, X-ray polarimetry, and several other applied physics goals. We also outline the R&D programs necessary to test concepts that are crucial to advance detector performance towards their fundamental limit: single primary electron sensitivity with full 3D spatial resolution at the $\sim$100 micron-scale. These advancements include: the use of negative ion drift, electron counting with high-definition electronic readout, time projection chambers with optical readout, and the possibility for nuclear recoil tracking in high-density gases such as argon. We also discuss the readout and electronics systems needed to scale-up such detectors to the ton-scale and beyond.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Origins of radiation-induced optical attenuation in neutron-irradiated single-crystal sapphire at elevated temperatures

Sapphire (α-Al 2 O 3 ) is a candidate fiber-optic sensor material for extreme temperature environments, potentially including those of nuclear reactors. However, its optical transmission under high-dose neutron irradiation is not well understood compared with that of conventional fused silica. This study examined dimensional changes, optical transmission, and irradiation-induced defects in neutron-irradiated α-Al 2 O 3 at temperatures of 298 °C to 688 °C and doses of 3.2 to 12 dpa. Although previous studies attributed radiation-induced attenuation (RIA) at the highest irradiation temperatures to increased optical scattering from radiation-induced voids, our findings indicate that scattering from neither voids nor dislocation loops can explain the measured attenuation. Instead, absorption due to aluminum vacancy centers appears more likely based on a comparison of the spectral features of the measured optical attenuation with previous literature. Significant c-axis swelling (5.51 % ± 0.83 %) was observed in the 12 dpa, 592 °C irradiated sample, much higher than earlier measurements, suggesting temperature sensor drift of 543 °C to 1,140 °C. Void patterning was predominantly observed along the a-axis, differing from previous studies on polycrystalline samples, which showed c-axis patterning. Dislocation loops evolved into network dislocations with increasing temperature and dose; voids formed within these structures, showing no size or density changes, indicating an atypical growth mechanism.

Neutron irradiation↗
DOE OSTI2021

Shapes, softness, and nonyrast collectivity in 186 W

Nonyrast, excited states in neutron-rich 186 W were populated via inelastic-scattering reactions using beams of 136 Xe nuclei accelerated to 725 and 800 MeV. Levels populated in the reactions were investigated via particle-γ coincidence techniques using the Gammasphere array of high-purity germanium detectors and the compact heavy-ion counter, CHICO2. The K π = 2 + (γ ), K π = 0 + and K π = 2 – (octupole) rotational side bands were extended to spins 14h¯, 12h¯, and 13h¯, respectively. A staggering pattern observed in the energies of levels in the K π = 2 + band was found to be consistent with a potential that gets softer to vibration in the γ degree of freedom with increasing spin. Furthermore, the odd-even staggering of states in the K π = 2 – band was found to exhibit a phase opposite to that seen in the γ band; an effect most probably associated with Coriolis coupling to other, unobserved octupole vibrational bands in 186 W.

150 ≤ A ≤ 189↗
DOE OSTI2025

Probing the shear-induced microstructure of a smectite clay aqueous suspensions using rheo-USANS and rheo-SIPLI measurements

Hypothesis: The static microstructure of aqueous sodium-montmorillonite (Na-Mt) suspensions at low ionic strengths (where Particle Size/Debye Length ≈1) exhibits both the particle–particle ordering as well as aggregation with repulsive ordered domains having characteristic optical birefringence and attractive aggregated entities larger than 20 µm resulting in ever-increasing yield stresses also known as physical aging-rejuvenation behavior. We hypothesize that the attractive particle–particle aggregation is the underlying cause behind the physical aging-rejuvenation behavior observed in Na-Mt suspensions with no contribution from structural dynamics driven by repulsive particle–particle ordering or jamming. Experiments: We investigate the shear-induced microstructure of aqueous Na-Mt suspensions in the sol and gel state using rheo-ultra-small angle neutron scattering (rheo-USANS) experiments at shear rates of 1, 50, 500, and 2000 s −1 . We also perform rheo-shear-induced polarization light imaging (rheo-SIPLI) experiments to relate ordering with shearing and aging. Findings: Shearing the suspensions at low to moderate shear rates induces particle–particle aggregation and shearing at high shear rates induces the breakage of particle–particle aggregation in the sol and gel states, suggesting the microstructural aggregation in the sol and gel state is shear sensitive and a full rejuvenation or breakage of particle–particle aggregation is only achieved at a minimum critical shear rate. The rheo-SIPLI experiments reveal that the sol and gel state exhibited strong Maltese cross patterns at a shear rate of 1000 s −1 , indicating particle–particle ordering. Post shearing, the gel exhibited temporal evolution of storage modulus without any noticeable influence on the appearance of the Maltese cross pattern indicating physical aging and particle ordering are distinct length scale phenomena in Na-Mt suspensions and the physical aging-rejuvenation behaviour is a feature of particle–particle aggregation as opposed to ordering.

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

Designing Anion-Exchange Ionomers with Oriented Nanoscale Phase Separation at a Silver Interface

We report performance of polymer electrolyte-based energy systems is significantly impacted by transport within the electrode catalyst layer, where ionomer thin films coat catalyst particles. Proton exchange ionomer thin films have been thoroughly characterized, but few studies have critically examined anion-exchange ionomer (AEI) thin films. Further, none have reported nanoscale phase separation for hydrocarbon AEIs, which is critical to mitigate transport resistances. In this work, a set of hydrocarbon-based AEIs with nanoscale phase separation are developed from tunable block copolymer systems composed of polyisoprene (PIp) and polychloromethylstyrene (PCMS). The effect of the PIp/PCMS ratio, architecture, and thickness on the thin-film morphology of the neutral block copolymer precursors on silicon and silver substrates is investigated using grazing-incidence small-angle X-ray scattering (GISAXS) and atomic force microscopy (AFM). AEIs are prepared by quaternizing with trimethylamine or methylpiperidine and their cation-dependent morphology is characterized at 60 °C and 95% RH. A perpendicularly aligned morphology is observed on silver, while no phase separation is observed on silicon, indicating that silver-polymer interfacial interactions drive phase separation. After quaternization, dipole-dipole interactions induce some disorder, but nanoscale phase separation is still maintained. GISAXS patterns are modeled using a Unified Fit approach to understand water uptake and swelling, and recommendations for AEI design are presented.

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

Effect of the grain arrangements on the thermal stability of polycrystalline nickel-rich lithium-based battery cathodes

One of the most challenging aspects of developing high-energy lithium-based batteries is the structural and (electro)chemical stability of Ni-rich active cathode materials at thermally-abused and prolonged cell cycling conditions. Here, we report in situ physicochemical characterizations to improve the fundamental understanding of the degradation mechanism of charged polycrystalline Ni-rich cathodes at elevated temperatures (e.g., ≥ 40 °C). Using multiple microscopy, scattering, thermal, and electrochemical probes, we decouple the major contributors for the thermal instability from intertwined factors. Our research work demonstrates that the grain microstructures play an essential role in the thermal stability of polycrystalline lithium-based positive battery electrodes. We also show that the oxygen release, a crucial process during battery thermal runaway, can be regulated by engineering grain arrangements. Furthermore, the grain arrangements can also modulate the macroscopic crystallographic transformation pattern and oxygen diffusion length in layered oxide cathode materials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

3D Printing with Mixed Powders of Boron Carbide and Al Alloy

Laser additive manufacturing with mixed powders of boron carbide and aluminum alloy is investigated. Parameters such as laser power, scan speed, scan pattern, and hatching space are systematically evaluated and optimized to obtain the desired density and porosity. These results show that the AM part contains 20 wt% boron carbide and 80 wt% aluminum alloy, which are well mixed and synthesized during the melting process. Its mechanical properties are close to those of aluminum. A thin-wall structure based two dimensional and three dimensional radial collimators were fabricated with well-controlled geometry for neutron scattering measurement.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Classification of Intensity Distributions of Transmission Eigenchannels of Disordered Nanophotonic Structures Using Machine Learning

Light-matter interaction optimization in complex nanophotonic structures is a critical step towards the tailored performance of photonic devices. The increasing complexity of such systems requires new optimization strategies beyond intuitive methods. For example, in disordered photonic structures, the spatial distribution of energy densities has large random fluctuations due to the interference of multiply scattered electromagnetic waves, even though the statistically averaged spatial profiles of the transmission eigenchannels are universal. Classification of these eigenchannels for a single configuration based on visualization of intensity distributions is difficult. However, successful classification could provide vital information about disordered nanophotonic structures. Emerging methods in machine learning have enabled new investigations into optimized photonic structures. In this work, we combine intensity distributions of the transmission eigenchannels and the transmitted speckle-like intensity patterns to classify the eigenchannels of a single configuration of disordered photonic structures using machine learning techniques. Specifically, we leverage supervised learning methods, such as decision trees and fully connected neural networks, to achieve classification of these transmission eigenchannels based on their intensity distributions with an accuracy greater than 99%, even with a dataset including photonic devices of various disorder strengths. Simultaneous classification of the transmission eigenchannels and the relative disorder strength of the nanophotonic structure is also possible. Our results open new directions for machine learning assisted speckle-based metrology and demonstrate a novel approach to classifying nanophotonic structures based on their electromagnetic field distributions. These insights can be of paramount importance for optimizing light-matter interactions at the nanoscale.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Characterizing Ultrafast Intersystem Crossing Pathways in Molecular Pt Dimers Using Time-Resolved Wide-Angle X-ray Scattering

Vibronic coupling between transition metal charge transfer states is a potential mechanism for enhancing the intersystem crossing (ISC) rate. Vibronic coupling-driven ISC has been observed in Pt­(II) dimer complexes, where the trajectory across excited-state pathways is tuned by atomic displacements via Pt–Pt stretching vibrations. Time-resolved wide-angle X-ray scattering (TR-WAXS) was utilized to quantify the Pt–Pt contraction following metal–metal-to-ligand charge transfer (MMLCT) excitation in Pt dimers with different bridging ligands. Both complexes exhibit Pt–Pt bond formation with a decrease in Pt–Pt distance of ∼ 0.25 Å and coherent vibrational wavepackets (CVWPs) encoded in the Pt–Pt contraction of both dimers. However, the complexes exhibit different time-dependent evolution of their CVWPs. Analysis of interference patterns between different CVWPs is used to track the trajectory across the excited-state surfaces. Furthermore, this work demonstrates that the interference between CVWPs in ultrafast TR-WAXS encodes indirect information regarding electronic excited-states to reveal the Pt dimer bridge-dependent ISC mechanism.

Computational chemistry↗
DOE OSTI2022

Modeling and experimental validation of dynamical effects in Bragg coherent x-ray diffractive imaging of finite crystals

Bragg coherent diffractive imaging (BCDI) is a noninvasive microscopy technique that can visualize the shape and internal lattice deviations of crystals with nanoscale spatial resolution and picometer deformation sensitivity. Its strain imaging capability relies on Fourier transform–based iterative phase retrieval algorithms, which are mostly developed under the kinematical approximation. Such approximation prohibits the application of BCDI on larger crystals, which are commonly seen in most emerging functional materials. Understanding the dynamical effect in BCDI, as well as developing a validated method for modeling BCDI at the dynamical diffraction limit, is crucial for applying BCDI to hierarchical systems that contain micron-sized crystals and grains. Thus we report a comparative study on the impact of dynamical diffraction effects by comparing the reconstruction results from two measurements of the same crystal. Forward simulation is implemented to show subtle changes of interference fringes in the diffraction pattern due to the dynamical diffraction, and is compared directly with the experimental data.

36 MATERIALS SCIENCE↗
DOE OSTI2023

ARMing the Edge: Designing Edge Computing–Capable Machine Learning Algorithms to Target ARM Doppler Lidar Processing

Abstract There is a need for long-term observations of cloud and precipitation fall speeds in validating and improving rainfall forecasts from climate models. To this end, the U.S. Department of Energy Atmospheric Radiation Measurement (ARM) user facility Southern Great Plains (SGP) site at Lamont, Oklahoma, hosts five ARM Doppler lidars that can measure cloud and aerosol properties. In particular, the ARM Doppler lidars record Doppler spectra that contain information about the fall speeds of cloud and precipitation particles. However, due to bandwidth and storage constraints, the Doppler spectra are not routinely stored. This calls for the automation of cloud and rain detection in ARM Doppler lidar data so that the spectral data in clouds can be selectively saved and further analyzed. During the ARMing the Edge field experiment, a Waggle node capable of performing machine learning applications in situ was deployed at the ARM SGP site for this purpose. In this paper, we develop and test four algorithms for the Waggle node to automatically classify ARM Doppler lidar data. We demonstrate that supervised learning using a ResNet50-based classifier will classify 97.6% of the clear-air images and 94.7% of cloudy images correctly, outperforming traditional peak detection methods. We also show that a convolutional autoencoder paired with k -means clustering identifies 10 clusters in the ARM Doppler lidar data. Three clusters correspond to mostly clear conditions with scattered high clouds, and seven others correspond to cloudy conditions with varying cloud-base heights.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

47 Tuc in Rubin Data Preview 1. Exploring Early LSST Data and Science Potential

We present analyses of the early data from Rubin Observatory’s Data Preview 1 (DP1) for the field of the globular cluster 47 Tuc. The DP1 data set for 47 Tuc includes four nights of observations from the Rubin Commissioning Camera (LSSTComCam), covering multiple bands (ugriy). We address challenges of crowding in the inner region of the cluster and toward the SMC in DP1, and demonstrate improved star–galaxy separation by fitting fifth-degree polynomials to the stellar loci in color–color diagrams and applying multidimensional sigma clipping. We compile a catalog of 3576 probable 47 Tuc member stars selected via a combination of isochrone, Gaia proper-motion, and color–color space matched filtering. We explore the sources of photometric scatter in the 47 Tuc color–color sequence, evaluating contributions from various potential sources, including differential extinction within the cluster. Finally, of the 72 well-characterized variables in the field, we recover three known variable stars, including two RR Lyrae and one eclipsing binary, in the coadd-based object catalog, and identify 62 in the difference image-based object catalog. Although the DP1 lightcurves have sparse temporal sampling, they appear to follow the patterns of densely sampled literature lightcurves well. Despite some data limitations for crowded-field stellar analysis, DP1 demonstrates the promising scientific potential for future LSST data releases.

Choi, Yumi [NSF National Optical-Infrared Astronom↗