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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 901 records · Page 50
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Active species in chloroaluminate ionic liquids catalyzing low-temperature polyolefin deconstruction

Abstract Chloroaluminate ionic liquids selectively transform (waste) polyolefins into gasoline-range alkanes through tandem cracking-alkylation at temperatures below 100 °C. Further improvement of this process necessitates a deep understanding of the nature of the catalytically active species and the correlated performance in the catalyzing critical reactions for the tandem polyolefin deconstruction with isoalkanes at low temperatures. Here, we address this requirement by determining the nuclearity of the chloroaluminate ions and their interactions with reaction intermediates, combining in situ 27 Al magic-angle spinning nuclear magnetic resonance spectroscopy, in situ Raman spectroscopy, Al K-edge X-ray absorption near edge structure spectroscopy, and catalytic activity measurement. Cracking and alkylation are facilitated by carbenium ions initiated by AlCl 3 - tert -butyl chloride (TBC) adducts, which are formed by the dissociation of Al 2 Cl 7 − in the presence of TBC. The carbenium ions activate the alkane polymer strands and advance the alkylation cycle through multiple hydride transfer reactions. In situ 1 H NMR and operando infrared spectroscopy demonstrate that the cracking and alkylation processes occur synchronously; alkenes formed during cracking are rapidly incorporated into the carbenium ion-mediated alkylation cycle. The conclusions are further supported by ab initio molecular dynamics simulations coupled with an enhanced sampling method, and model experiments using n-hexadecane as a feed.

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

Gigahertz-frequency acousto-optic phase modulation of visible light in a CMOS-fabricated photonic circuit

Optical phase modulators operating at visible wavelengths are essential components for photonic technologies such as those for quantum control, communications, and laser ranging. However, they remain challenging to implement in scalable, integrated platforms capable of handling high optical powers. Here we present a visible-light, gigahertz-frequency acousto-optic phase modulator, fabricated on a 200-mm wafer in a volume CMOS foundry, that supports greater than 500 mW of optical power at 730 nm. The device combines a piezoelectric transducer and a photonic waveguide within a single, wavelength-scale structure that confines both a propagating optical mode and an electrically excitable breathing-mode mechanical resonance. By tuning the device’s geometry to optimize the optomechanical interaction, we achieve modulation depths up to 4.85 rad with 80 mW of applied microwave power at 2.31 GHz in a 2-mm-long device. This corresponds to resonant modulation figures of merit of V π = 1.32V and V π ⋅ L = 0.26V cm. To our knowledge, this is the lowest V π ever demonstrated in any acousto-optic phase modulator and represents a 15-fold reduction in V π and a 100-fold reduction in required microwave power relative to state-of-the-art modulators with high visible-wavelength power handling commonly employed in quantum control systems.

Freedman, Jacob M. [Univ. of Arizona, Tucson, AZ (↗
DOE OSTI2025

Magnetic excitations and absence of charge order in the van der Waals ferromagnet Fe 4.75 GeTe 2

Understanding the ground state of van der Waals (vdW) magnets is crucial for designing devices leveraging these platforms. Here, we investigate the magnetic excitations and charge order in Fe 4.75 GeTe 2 , a vdW ferromagnet with ≈ 315 K Curie temperature. Using Fe L 3 -edge resonant inelastic X-ray scattering, we observe a dual nature of magnetic excitations, comprising a coherent magnon and a broad non-dispersive continuum extending up to 150 meV, 50% higher than in Fe 2.72 GeTe 2 . The continuum intensity is sinusoidally modulated along the stacking direction L, with a period matching the inter-slab distance. Our results indicate that while the dual character of the magnetic excitations is generic to Fe-Ge-Te vdW magnets, Fe 4.75 GeTe 2 exhibits a longer out-of-plane magnetic correlation length, suggesting enhanced 3D magnetic character. Furthermore, resonant X-ray diffraction reveals that previously reported ±(1/3, 1/3, L) peaks originate from crystal structure rather than from charge order.

Ferromagnetism↗
DOE OSTI2026

Nanoscale strain wave generation by a piezoelectric grating from polar vortices

Nanostructures formed by spontaneously broken symmetry have provided new ways to manipulate quantum states. Specifically, topological structures with periodic spatial ordering, such as polar vortices and skyrmions, can be ideal hosts for creating engineered responses in both spatial and frequency domains. So far, however, only a few examples of such hierarchical engineering have been reported in the literature. Here we demonstrate that the spatially modulated piezoelectric response of a polar vortex structure can create strain waves with a characteristic nanoscale wavefront. Using time-resolved pump–probe resonant X-ray scattering and diffraction measurements, coupled with dynamical phase-field simulations, we show that the piezoelectric modulation of the spontaneously formed polar vortex crystal functions as an acoustic diffraction grating. This system converts incoming laterally uniform strain waves into outgoing waves with a characteristic sub-terahertz frequency, driven by an intrinsic excitation of the polar vortex crystal. Moreover, our phase-field simulations suggest that the dynamic mechanical displacements exhibiting vortex textures are generated from both space- and time-varying piezoelectric responses. Our findings illustrate a new method for generating nanoscale strain waves with unique spatial textures by tuning the hierarchical order of polar topologies to engineer new collective modes, allowing for a wide range of control through the topological lattice.

ferroelectrics↗
DOE OSTI2020

Magnetic reconnection in 3D fusion devices: non-linear reduced equations and linear current-driven instabilities

Abstract Magnetic reconnection in 3D fusion devices is investigated. With the use of Boozer co-ordinates, we reduce the non-linear resistive magnetohydrodynamic equations in the limit of large aspect ratio and finite pressure fluctuations, to obtain a set of non-linear equations suitable for magnetic reconnection studies in stellarators. Magnetic flux unfreezing due to a finite electron mass is also considered. Equations that govern the linear regime and some of their general properties are given. We emphasise the role of magnetic geometry and identify how some aspects of stellarator optimisation could have an impact on reconnecting instabilities, in particular by exacerbating those enabled by electron inertia. The effect of 3D coupling on the linear reconnection rates and the mode structure is quantitatively addressed in the case in which the equilibrium rotational transform has one specific resonant location for which one mode can reconnect while coupled to an arbitrary number of non-resonant harmonics. The full problem is rigorously reduced to an equivalent cylindrical one, by introducing some geometrically modified plasma inertial and dissipative scales. The 3D scalings for the growth rates of reconnection instabilities and their destabilisation criteria are given.

Physics↗
DOE OSTI2024

Kinetic recoupling of dark matter

Abstract We study the possibility that dark matter re-enters kinetic equilibrium with a radiation bath after kinetic decoupling, a scenario we dubkinetic recoupling. This naturally occurs, for instance, with certain types of resonantly-enhanced interactions, or as the result of a phase transition. While late kinetic decoupling damps structure on small scales below a cutoff, kinetic recoupling produces more complex changes in the power spectrum that depend on the nature and extent of the recoupling period. We explore the features that kinetic recoupling imprints upon the matter power spectrum, and discuss how such features can be traced to dark matter microphysics with future observations.

Astronomy & Astrophysics↗
DOE OSTI2021

Universal fluctuating regime in triangular chromate antiferromagnets

In this work, we report x-ray diffraction, magnetic susceptibility, heat capacity, 1 H nuclear magnetic resonance (NMR), and muon spin relaxation (μSR) measurements, as well as density-functional band-structure calculations for the frustrated S=3/2 triangular lattice Heisenberg antiferromagnet (TLHAF) α-HCrO 2 (trigonal, space group: $R\bar{3}m$). This compound undergoes a clear magnetic transition at T N ≃22.5 K, as seen from the drop in the muon paramagnetic fraction and concurrent anomalies in the magnetic susceptibility and specific heat capacity. Local probes (NMR and μSR) reveal a broad regime with slow fluctuations down to 0.7T N , this temperature corresponding to the maximum in the μSR relaxation rate and in the NMR wipe-out. From the comparison with NaCrO 2 and α-KCrO 2 , the fluctuating regime and slow dynamics below T N appear to be hallmarks of the TLHAF with ABC stacking. We discuss the role of interlayer frustration, which may have impacted recent spin-liquid candidates with triangular geometry.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Three-body resonances in pionless effective field theory

We investigate the appearance of resonances in three-body systems using pionless effective field theory at leading order with two complementary methods. The Faddeev equation is analytically continued to the unphysical sheet adjacent to the positive real energy axis using a contour rotation. We consider both the three-boson system and the three-neutron system. For the former, we calculate the trajectory of Borromean three-body Efimov states turning into resonances as they cross the three-body threshold. For the latter, we find no sign of three-body resonances or virtual states at leading order. Furthermore, this result is validated by exploring the level structure of three-body states in a finite volume approach.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Enhanced Planar Antenna Efficiency Through Magnetic Thin-Films

This work proposes to use magnetic material as the substrate of planar antennas to overcome the platform effect caused by the conducting ground plane. The upper bound of the radiation efficiency of an electric-current-driven low-profile antenna is theoretically derived, which is inversely proportional to the Gilbert damping factor of the magnetic material. Meanwhile, the improvement of radiation due to the use of magnetic material is demonstrated by a three-dimensional (3D) multiphysics and multiscale time-domain model. The simulation results match the theoretical derivation, showing 25% radiation efficiency from a planar antenna backed by a FeGaB thin film with 2.56 m thickness. Furthermore, for conductive ferromagnetic materials, it is shown that the eddy current loss can be well suppressed by laminating the thin film into multiple layers. Here, the radiation efficiency of the modeled antenna with a conductive ferromagnetic substrate is improved from 2.2% to 11.8% by dividing the substrate into 10 layers, with a ferromagnetic material fill factor of 93%.

42 ENGINEERING↗
DOE OSTI2022

An initial investigation of accuracy required for the identification of small molecules in complex samples using quantum chemical calculated NMR chemical shifts

The majority of primary and secondary metabolites in nature have yet to be identified, representing a major challenge for metabolomics studies that currently require reference libraries from analyses of authentic compounds. Using currently available analytical methods, complete chemical characterization of metabolomes is infeasible for both technical and economic reasons. For example, unambiguous identification of metabolites is limited by the availability of authentic chemical standards, which, for the majority of molecules, do not exist. Computationally predicted or calculated data are a viable solution to expand the currently limited metabolite reference libraries, if such methods are shown to be sufficiently accurate. For example, determining nuclear magnetic resonance (NMR) spectroscopy spectra in silico has shown promise in the identification and delineation of metabolite structures. Many researchers have been taking advantage of density functional theory (DFT), a computationally inexpensive yet reputable method for the prediction of carbon and proton NMR spectra of metabolites. However, such methods are expected to have some error in predicted 13 >C and 1 H NMR spectra with respect to experimentally measured values. This leads us to the question–what accuracy is required in predicted 13 C and 1 H NMR chemical shifts for confident metabolite identification? Using the set of 11,716 small molecules found in the Human Metabolome Database (HMDB), we simulated both experimental and theoretical NMR chemical shift databases. We investigated the level of accuracy required for identification of metabolites in simulated pure and impure samples by matching predicted chemical shifts to experimental data. We found 90% or more of molecules in simulated pure samples can be successfully identified when errors of 1 H and 13 C chemical shifts in water are below 0.6 and 7.1 ppm, respectively, and below 0.5 and 4.6 ppm in chloroform solvation, respectively. In simulated complex mixtures, as the complexity of the mixture increased, greater accuracy of the calculated chemical shifts was required, as expected. However, if the number of molecules in the mixture is known, e.g., when NMR is combined with MS and sample complexity is low, the likelihood of confident molecular identification increased by 90%.

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

Structuring, stochastic behavior, and charge storage capacity of redox-active microemulsions formulated with mixtures of toluene and ionic liquid as oil phase

Oil/water microemulsions (µEs) are promising electrolytes for redox flow batteries (RFBs) as they simultaneously improve charge capacity and ionic conductivity. Here, we report the successful formulation of bicontinuous µEs where the oil phase is a solution of trihexyltetradecylphosphonium bis(trifluoromethylsulfonyl)amide ionic liquid in toluene with redox-active ferrocene. We examined the effect of supporting electrolyte anion (NO 3 – , Cl – , ClO 4 – ) on the structure, reactivity, transport, and electrolytic performance of redox-active µEs. Neutron scattering and nuclear magnetic resonance showed that the domain size increased as Cl – > NO 3 – > ClO 4 – while the ferrocene diffusion coefficient increased as NO 3 – > Cl – > ClO 4 – . Scanning electrochemical microscopy indicated anion-dependent current fluctuations during electrolysis, with ClO 4 – exhibiting the least high-frequency oscillations, which correlate to the highest charge and discharge capacity and reversibility. All ionic liquid containing systems improved the performance of toluene-based µEs, highlighting new design principles for these electrolytes.

diffusion↗
DOE OSTI2025

Investigation of Site Amplifications Using Ambient-Noise-Derived Shallow Velocity Structures Under a Dense Array in Oklahoma

The shear-wave velocity (V S ) structure plays an important role in characterizing site amplification. The Large-n Seismic Survey in Oklahoma (LASSO; 1820 stations) revealed large vertical ground-motion variability in a 25 km × 32 km area in northern Oklahoma. The LASSO array has a relatively simple and flat topography, typical in a sedimentary basin environment in the central United States. In this study, we use the dense array to investigate the velocity structure under the LASSO array and how vertical ground motions relate to the shallow-to-deep structures. We extract the fundamental-mode Rayleigh wave by cross-correlating one month of ambient noise (0.7–5 Hz). We use double-beamforming to measure the group and phase velocities and anisotropy. By jointly inverting the group and phase velocities, we obtain the V S structure. Here, we observe correlations between V S at depths of 0.1–1.5 km and vertical ground motions using sites on the stiffer Permian formations. The shallow Quaternary alluvium and terrace deposits can amplify vertical ground motions by a factor of 2–4.5 between 2 and 25 Hz and attenuate signals above 25 Hz. We use 1D V S profiles to simulate the SV-wave transfer functions. An average V S of 250 m/s in the upper 20–40 m may cause the observed amplification between 2 and 40 Hz. V S estimated by topographic slopes cannot predict the relative amplification. Our results highlight the large variability of site-dependent ground motion in a small local region and the importance of characterizing shallow structures to estimate seismic hazards. Small thickness variations of the shallow formation can significantly change the resonance amplitude and frequency, which likely reduces the coherency of the Rayleigh waves extracted from ambient noise.

Chang, Hilary [Massachusetts Inst. of Technology (↗
DOE OSTI2020

Dispersion Validation for Flow Involving a Large Structure Revisited: 45 Degree Rotation

The atmospheric dispersion of contaminants in the wake of a large urban structure is a challenging fluid mechanics problem of interest to the scientific and engineering communities. Magnetic Resonance Velocimetry (MRV) and Magnetic Resonance Concentration (MRC) are relatively new techniques that leverage diagnostic equipment used primarily by the medical field to make 3D engineering measurements of flow and contaminant dispersal. SIERRA/Fuego, a computational fluid dynamics (CFD) code at Sandia National Labs is employed to make detailed comparisons to the dataset to evaluate the quantitative and qualitative accuracy of the model. This work is the second in a series of scenarios. In the prior work, a single large building in an array of similar buildings was considered with the wind perpendicular to a building face. In this work, the geometry is rotated by 45 degrees and improved studies are performed for simulation credibility. The comparison exercise shows conditionally good comparisons between the model and experiment. Model uncertainties are assessed through parametric variations. Various methods of quantifying the accuracy between experiments and data are examined Three-dimensional analysis of accuracy is performed. The effort helped identify deficiencies in the techniques used to make these comparisons, and further methods development therefore becomes one of the main recommendations for follow-on work.

42 ENGINEERING↗
DOE OSTI2026

Photochemically Triggered Para-Hydrogen-Induced Polarization in a Diplatinum Trihydride Complex

Transition metal complexes containing platinum(II) are of substantial interest for their rich photophysics, biomedical applications, and catalytic function. Nuclear magnetic resonance (NMR) spectra of the spin-1/2 isotope, 195Pt, offer detailed insights into the molecular structures of closed-shell Pt(II) complexes, including solvent effects. However, the sensitivity of 195Pt NMR is mediocre, and its NMR spectra are typically complex. As a result, 1H NMR spectra are used as the primary characterization tool for Pt(II)-based molecules, relying on J-coupling to the 195Pt nucleus to provide structural information from the resulting satellite peaks. In efforts to significantly improve the information content from 1H NMR spectroscopy in a Pt(II)-containing molecule, we utilize [Pt2H2(μ-H)(μ-dppm)2]PF6, where dppm is bis(diphenylphosphino)methane, and leverage its established photoactivity with UV light and H2 for para-hydrogen-induced polarization (PHIP) to enhance the resultant NMR signals, revealing numerous 195Pt J-couplings. Moreover, we investigate direct solvent hyperpolarization effects, as well as the indirect effects of solvent on the various observed J-coupling constants in the Pt species, demonstrating correlations with both Lewis basicity and dielectric constant.

Brown, Emily E. [Department of Chemistry; North Ca↗
DOE OSTI2021

Photoproduction of the f 2 ( 1270 ) Meson Using the CLAS Detector

The quark structure of the f 2 ( 1270 ) meson has, for many years, been assumed to be a pure quark-antiquark (q$\bar{q}$) resonance with quantum numbers J PC = 2 ++ . Recently, it was proposed that the f 2 ( 1270 ) is a molecular state made from the attractive interaction of two ρ mesons. Such a state would be expected to decay strongly to final states with charged pions due to the dominant decay ρ → π + π - , whereas decay to two neutral pions would likely be suppressed. Here, we measure for the first time the reaction γp → π 0 π 0 p , using the CEBAF Large Acceptance Spectrometer detector at Jefferson Lab for incident beam energies between 3.6 and 5.4 GeV. Differential cross sections, dσ/dt , for f 2 ( 1270 ) photoproduction are extracted with good precision due to low backgrounds and are compared to theoretical calculations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Resonant Extraction and Extinction Measurement for the Mu2e Experiment

The Mu2e experiment, currently under construction at Fermilab, will search for coherent neutrinoless muon to electron conversion, extending the sensitivity of searches for charged lepton flavour violation by four orders of magnitude in 3-5 years of data-taking. This improved sensitivity is made possible by using a pulsed beam structure that is optimized for reducing prompt backgrounds when muons are stopped on an aluminium target. Producing a high-rate pulsed beam is achieved using resonant extraction of a circulating proton beam, an “AC dipole” with a time-varying field to deflect out-of-time protons, and a system to measure the extinction of out-of-time beam particles incident on the muon production target. These proceedings summarize the systems that have been designed to achieve the required level of extinction and to continuously place limits on the presence of out-of-time beam hitting the production target with a sensitivity of <1e-10.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Modeling Surface-Enhanced Raman Scattering of Au-Pyrazine and Au-Pyrazine-Au Nanorod Dimer Systems with the TD-DFTB Method

This study investigates Raman scattering from a pyrazine molecule adsorbed on gold nanorod surfaces using the time-dependent density functional tight-binding (TD-DFTB) method. We analyze surface enhanced Raman scattering (SERS) of the molecule for two configurations: one where the molecule is adsorbed on a single gold nanorod forming Au-pyrazine complex, and another where it forms a nano-junction Au-pyrazine-Au dimer system. These two configurations offer distinct chemical environments for the molecule and different local field enhancements, with the dimer systems generating enhanced hotspot regions at the junctions. We present results for nanojunction, Au-pyrazine-Au dimer structures, for variable nanogap sizes that lead to shift in the plasmon energy. The study identifies contributions to the SERS enhancements from chemical, electromagnetic, and resonance charge transfer mechanisms. Our results show that the chemical mechanism provides enhancement factors in the range of 10 2 –10 3 , while the electromagnetic enhancements are on the order of 10 3 –10 5 for monomer systems and 10 6 –10 8 for dimer structures. We present results for a nanorod with a length of 5.3 nm and a width of 0.52 nm, consisting of 121 gold atoms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Revealing Possible Coherence Limiting Sources in Superconducting Qubit with Advanced Electron Microscopy

Superconducting materials hold great potential for solid-state quantum computing. Their fabrication relies on established semiconductor fabrication techniques, such as thin film deposition and lithography, but the complex processing steps can result in defects at the qubits' interfaces and surfaces that can negatively impact coherence time. To improve superconducting qubit performance, it is essential to understand the structural features, at the atomic scale, that may act as sources of decoherence limiting factor in both the Josephson junction (JJ) and resonators, which are key components of superconducting qubit. This talk will present our recent studies on the microstructures in a 2D-transmon, with an emphasis on the JJ. For this research, a combination of advanced microscopy techniques, including high-resolution (S)TEM imaging, and spectroscopy (EDS and EELS) are used to identify possible coherence-limiting defects or structural features.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗