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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 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Imaging Wavepackets in Real-Space & Disentangling Ultrafast Solvation Dynamics with High-Energy Ultrafast X-ray Scattering

The microscopic information of solute and solute-solvent motions can be measured using ultrafast diffuse x-ray scattering, and compared to molecular dynamics simulations, as demonstrated in studies of solvated molecular systems done in X-ray free-electron lasers. However, for the typical photon energies used in these experiments, the photon momentum transfer range was limited to lower Q values where the signals arising from different parts of the studied system overlap significantly. Recently, this limitation was greatly alleviated by extending the photon energy at the Linac Coherent Light-Source (LCLS), significantly increasing the accessible momentum transfer range. This improvement is transformative for ultrafast diffuse x-ray scattering measurements, enabling for the first time to disentangle the solute scattering difference signal, that persists to higher Q values, from the bulk solvent and solute-solvent cross-terms difference signals. In addition, it enhances the prediction ability of modeling and simulation methods such as the hybrid QM/MM approach. The extended Q range also opens the way to resolve in real-space details regarding coherent wavepackets motions beyond their center-of-mass positions. Here, we present the first results on high-energy (18keV) diffuse x-ray scattering in solution, demonstrating high fidelity time-resolved scattering and analysis of the photoexcited model photocatalysts PtPOP ([Pt2(POP)4]4-), and IrDimen ([Ir2(dimen)4]2+) in several solvents. These complexes provide ideal systems for demonstrating the ability of high-Q ultrafast scattering and QM/MM simulations to decompose ultrafast solvation dynamics into specific changes in the solute-solvent pair distribution function with a particular focus on how electronically excited states change the interaction between the solvent and photo-catalytically active metal sites. We introduce an approach to further utilize the high-energy capability and demonstrate a single-shot ultra-wide-angle X-ray Scattering modality using two perpendicular detectors, spanning a scattering angle range of more than 100 degrees, allowing to extend the accessible momentum transfer range up to Q~14 Å-1. We develop a model-free method to invert the x-ray scattering signals and enable the recovery of multiple pair-density motions that happen simultaneously, allowing us to directly measure in real-space nuclear wavepacket motions. . [1] Natan, Adi. "Real-Space Inversion and Super-Resolution of Ultrafast X-ray Scattering using Natural Scattering Kernels." arXiv preprint arXiv:2107.05576 (2021)

Natan, Adi↗
DOE OSTI2026

Axion lines from nuclear de-excitations in galactic stellar populations

We show that mono-energetic axions are produced in abundance through nuclear de-excitations in nearby galaxies such as M87, which is the central galaxy of the Virgo cluster, and the starburst galaxy M82. If the axion couples to both nucleons and photons and is ultralight, then monochromatic hard x-ray signatures are induced by the subsequent axion-to-photon conversion in the magnetic fields permeating these systems. We search for evidence of such signals using NuSTAR data, focusing specifically on the 57 Fe de-excitation line at 14.4 keV, and we catalog other potentially relevant nuclear lines. We find no evidence for axions from M87 or M82 and set stringent constraints on the combined axion-nucleon and axion-photon coupling at the level of |𝑔 𝑎⁢𝑛⁢𝑛 × 𝑔 𝑎⁢𝛾⁢𝛾 | ≲ 1.1 × 10 −22 GeV −1 in the limit 𝑚 𝑎 ≲ 10 −10 eV at 95% confidence.

Ning, Orion [University of California, Berkeley, C↗
DOE OSTI2025

Axion lines from nuclear de-excitations in galactic stellar populations

We show that mono-energetic axions are produced in abundance through nuclear de-excitations in nearby galaxies such as M87, which is the central galaxy of the Virgo cluster, and the starburst galaxy M82. If the axion couples to both nucleons and photons and is ultralight, then monochromatic hard X-ray signatures are induced by the subsequent axion-to-photon conversion in the magnetic fields permeating these systems. We search for evidence of such signals using NuSTAR data, focusing specifically on the $^{57}$Fe de-excitation line at 14.4 keV, and we catalog other potentially relevant nuclear lines. We find no evidence for axions from M87 or M82 and set leading constraints on the combined axion-nucleon and axion-photon coupling at the level of $|g_{ann} \times g_{aγγ}| \lesssim 1.1 \times 10^{-22}$ GeV$^{-1}$ in the limit $m_a \lesssim 10^{-10}$ eV, at 95% confidence.

Astrophysics of Galaxies (astro-ph.GA)↗
DOE OSTI2023

Optically Excited Lasing in a Cavity‐Based, High‐Current‐Density Quantum Dot Electroluminescent Device

Abstract Laser diodes based on solution‐processable materials can benefit numerous technologies including integrated electronics and photonics, telecommunications, and medical diagnostics. An attractive system for implementing these devices is colloidal semiconductor quantum dots (QDs). The progress towards a QD laser diode has been hampered by rapid nonradiative Auger decay of optical‐gain‐active multicarrier states, fast device degradation at high current densities required for laser action, and unfavorable competition between optical gain and optical losses in a multicomponent device stack. Here we resolve some of these challenges and demonstrate optically excited lasing from fully functional high‐current density electroluminescent (EL) devices with an integrated optical resonator. This advance has become possible due to excellent optical gain properties of continuously graded QDs and a refined device architecture, which allows for highly efficient light amplification in a thin, EL‐active QD layer.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Unveiling X-ray absorption signatures of boron nitride via first-principles simulation and machine learning

Boron nitride (BN) allotropes hold great promise in many advanced applications ranging from optical and photonic devices to energy storage and battery systems to tribological components. The diverse functionalities of this material stem from BN’s highly tunable structural and electronic properties, which are governed by the versatile boron–nitrogen bonding configurations. Exploring the structural landscape of BN can unveil novel structures possessing unique properties suited for specific applications, therefore accelerating the design of next-generation advanced functional materials. In this work, we leverage boron K-edge X-ray absorption spectroscopy (XAS) as an effective probe for local structural features and chemical environments. A total of 210 BN crystal structures are generated via analogies to the extensive array of carbon allotropes, and XAS is simulated for each unique local motif within the resulting collection of structures. A mapping between structural features and spectral signatures was established by synergizing first-principle simulations with data-driven based post-analysis approaches. Specifically, we developed a neural network model that can satisfactorily predict spectra line shapes from local structural descriptors. Toward automatic spectroscopic interpretation of any new BN structures, supervised machine learning models, trained on this structure–spectrum dataset, can accurately infer local coordination environments from simulated XAS, highlighting the strength of this unique approach of combining high-fidelity first-principles simulation and machine-learning to accelerate target design of novel BN materials via rational understanding of local structure-spectrum correlations.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems

Over the last few years, extraordinary advances in experimental and theoretical tools have allowed us to monitor and control matter at short time and atomic scales with a high degree of precision. An appealing and challenging route toward engineering materials with tailored properties is to find ways to design or selectively manipulate materials, especially at the quantum level. To this end, having a state-of-the-art ab initio computer simulation tool that enables a reliable and accurate simulation of light-induced changes in the physical and chemical properties of complex systems is of utmost importance. The first principles real-space-based Octopus project was born with that idea in mind, i.e., to provide a unique framework that allows us to describe non-equilibrium phenomena in molecular complexes, low dimensional materials, and extended systems by accounting for electronic, ionic, and photon quantum mechanical effects within a generalized time-dependent density functional theory. This article aims to present the new features that have been implemented over the last few years, including technical developments related to performance and massive parallelism. We also describe the major theoretical developments to address ultrafast light-driven processes, such as the new theoretical framework of quantum electrodynamics density-functional formalism for the description of novel light–matter hybrid states. Those advances, and others being released soon as part of the Octopus package, will allow the scientific community to simulate and characterize spatial and time-resolved spectroscopies, ultrafast phenomena in molecules and materials, and new emergent states of matter (quantum electrodynamical-materials).

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Temporal pre-pulse shaping in dual pulse laser produced plasma for the optimization of the EUV source in tin microdroplet system

Dual-laser beams interacting with small droplets of liquid tin are currently the most efficient systems for producing the 13.5 nm EUV photon radiation source required for the next generation microchips. Usually, EUV light is produced during the second main-pulse stage, while the pre-pulse (PP) is used for target preparation, i.e., droplet preheating, vaporization, and target deformation. However, the PP laser energy can be utilized more efficiently if the EUV producing plasma is being developed during the PP stage as well. In this work, we study the ways of optimization of the PP laser temporal shape to achieve conditions for maximum EUV output during the pre-pulse. The size of the deformed droplet is kept optimized for the following main laser pulse. Our simulations showed a significant increase in the EUV output at the pre-pulse stage when a ramping profile is used for the laser temporal shape. Using the ramped square pre-pulse produces 24% gain in the EUV output in comparison with the standard Gaussian temporal profile (i.e., regular Nd:YAG shape) for the same energy of the laser pulse.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Tests of Dark MACHOs: lensing, accretion, and glow

Dark matter could take the form of dark massive compact halo objects (dMACHOs); i.e., composite objects that are made up of dark-sector elementary particles, that could have a macroscopic mass from the Planck scale to above the solar mass scale, and that also admit a wide range of energy densities and sizes. Concentrating on the gravitational interaction of dMACHOs with visible matter, we map out the mass-radius parameter space that is consistent with gravitational lensing experiments, as well as anisotropies of the cosmic microwave background (CMB) based on the spherical accretion of matter onto a dMACHO in the hydrostatic approximation. For dMACHOs with a uniform-density mass profile and total mass in the range of ~ 10 -12 - 10 M , we find that a dMACHO could explain 100% of the dark matter if its radius is above ≈ 3 times the Einstein radius of the lensing system. For a larger mass above 10 M , a dMACHO with radius above ~ 1×10 8 cm×(M/100 M ) 9/2 is consistent with CMB observables. For a lighter dMACHO with mass below ~ 10 -12 M , there still is not a good experimental probe. Finally, we point out that heavier dMACHOs with masses ~ 0.1 M may be observed by X-ray and optical telescopes if they reside at rest in a large molecular cloud, nearby to our solar system, and accrete ordinary matter to emit photons.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Dynamical effects from anomalies: Modified electrodynamics in Weyl semimetals

Here, we discuss the modified quantum electrodynamics from a time-reversal-breaking Weyl semimetal coupled with a U⁡(1) gauge (electromagnetic) field. A key role is played by the soft dispersion of the photons in a particular direction, say $\hat{z}$, due to the Hall conductivity of the Weyl semimetal. Due to the soft photon, the fermion velocity in $\hat{z}$ is logarithmically reduced under renormalization group flow, together with the fine-structure constant. Meanwhile, fermions acquire a finite lifetime from spontaneous emission of the soft photon, namely, the Cherenkov radiation. At low-energy E, the inverse of the fermion lifetime scales as τ -1 ~E/PolyLog⁡(E). Therefore, even though fermion quasiparticles are eventually well-defined at very low energy, over a wide intermediate energy window the Weyl semimetal behaves like a marginal Fermi liquid. Phenomenologically, our results are more relevant for emergent Weyl semimetals, where the fermions and photons all emerge from strongly correlated lattice systems. Possible experimental implications are discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Fabrication of ultrathin suspended membranes from atomic layer deposition films

In this report, ultrathin films suspended as freestanding membranes are critical to many microelectronic and materials science applications. However, fabrication methods are currently limited in either their flexibility, due to material selectivity issues during the final membrane release, or their scalability. Here, we demonstrate a novel fabrication process for suspending ultrathin films with thicknesses as low as 4 nm and lateral dimensions up to 20 x 1000 μm from a variety of materials grown by atomic layer deposition. A silicon nitride membrane serves as the support for a sacrificial polymer layer and an ultrathin atomic layer deposition film which, after plasma etching, will form the membrane. The high chemical selectivity between atomic layer deposition-grown transition metal nitrides and oxides and the sacrificial polymer means that ultrathin films of a variety of materials can be released without damage using a single process. Electrically conductive titanium nitride membranes can be produced by this method and are of significant interest for electron microscopy applications. Electron transparency of titanium nitride membranes was found to be ~14% higher than silicon nitride of the same thickness, and of similar conductivity to graphite, meaning that ultrathin, conductive, and electron transparent membranes can be fabricated at scale. These membranes are ideal supports for electron and photon characterization techniques, as well as microelectromechanical system applications that require a conductive membrane.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Realistic model of entanglement-enhanced sensing in optical fibers

Experimental limitations such as optical loss and noise have prevented entanglement-enhanced measurements from demonstrating a significant quantum advantage in sensitivity. Holland-Burnett entangled states can mitigate these limitations and still present a quantum advantage in sensitivity. Here we model a fiber-based Mach-Zehnder interferometer with internal loss, detector efficiency, and external phase noise and without pure entanglement. This model features a practical fiber source that transforms the two-mode squeezed vacuum (TMSV) into Holland-Burnett entangled states. We predict that a phase sensitivity 28% beyond the shot noise limit is feasible with current technology. Simultaneously, a TMSV source can provide about 25 times more photon flux than other entangled sources. This system will make fiber-based quantum-enhanced sensing accessible and practical for remote sensing and probing photosensitive materials.

Krueper, Gregory↗
DOE OSTI2021

32 Gbps heterogeneously integrated quantum dot waveguide avalanche photodiodes on silicon

We report a heterogeneous GaAs-based quantum dot (QD) avalanche photodiode (APD) on silicon with an ultralow dark current of 10 pA at − <#comment/> 1 V , 3 dB bandwidth of 20 GHz and record gain-bandwidth product (GBP) of 585 GHz. Furthermore, open eye diagrams up to 32 Gb/s are demonstrated at 1310 nm. The k-factor has been measured for these devices to be as low as 0.14. A polarization dependence on gain and bandwidth has been observed and investigated. This shows the potential to integrate a high-speed receiver in a wavelength division multiplexing (WDM) system on a QD-based silicon photonics platform.

Tossoun, Bassem↗
DOE OSTI2022

3D, Real-time Label-free Visualization of Cellular Health

This work directly addresses a key question raised in TA7, Topic L1 of HDTRA1-16-24-FRCWMDCall, “Can quantum level changes be detected, mapped, and understood in the biological environment to allow faster diagnostic responses?” This work will use the inherently sensitive quantum property of a molecular excited state lifetime to visualize and map discrete, subtle nanometer-scale changes (e.g. NADPH vs NADH) that are key indicators of cellular health in response to chemical and biological threats and MCMs. It will also develop and exploit new, fast imaging light-sheet methods to allow faster diagnostic responses. This new imaging system will exploit time-correlated single photon counting and new advances in single-objective light-sheet microscopy (oblique plane microscopy) for fast, quantitative analysis of cellular redox state. We will add an entirely new dimension (excited state fluorescence lifetime) to oblique plane microscopy—a method that even without this added dimension was labeled by Nature Methods in 2021 as a ‘Method to Watch.’ Following instrument development and validation, we will explore cellular response to Burkholderia infections and antibiotic treatment in immortal cell lines followed by expansion to more realistic cellular environments (such as neuro-muscular junctions, NMJs) to test nerve agent simulants and their MCMs. As a microscopy platform, these methods hold the promise of being able to visualize a single infected cell (or a cellular compartment) and MCM treatment well before a larger and later organ/organism response.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

NanoMechanics: Elasticity and Friction in Nano‐Objects

A large scientific and technological effort is underway to investigate the properties of two‐dimensional (2D) materials to become building blocks in integrated nano‐electronic and photonic circuits, composites, coatings, energy harvesting nano‐ systems, nano‐sensors, and nano‐electro‐mechanical systems (NEMS).While several experiments and calculations have revealed exciting novel phenomena in these nanostructures, many scientific and technological questions remain open. In particular, understanding and controlling the structure and mechanical properties of 2D materials at the interface with a solid surface is of key importance to enable the aforementioned nanotechnologies, as well as to fulfill the potential of strain engineering to tailor their properties. The vision of this DoE research program was to investigate novel mechanical properties and phenomena in 1D and 2D materials with the overarching goal of defining a new basic understanding of mechanical behavior in nano and quantum systems. The group of the PI has developed in the last years several studies on the mechanical properties of Carbon nanotubes and oxide nanobelts, more recently the PI has focused her attention on the properties of two‐dimensional materials, such as graphene and MoS 2 , which are a few‐atomic‐layer thick films and hold a great potential for technological and energy applications. The most studied 2D material is graphene, existing as a single layer of graphite or a few‐layer thick epitaxial graphene film. Graphene possesses a large in‐plane Young’s modulus as well as high intrinsic carrier mobility, and high in‐plane thermal conductivity. Besides graphene, also 2D films of graphene oxide (GO), hexagonal Boron Nitride (h‐BN), and transition metal dichalcogenides such as MoS 2 exhibit unique and excellent properties and hold great promise for nanotechnology applications. This research program was aimed at developing a new basic understanding of the mechanical properties of 1D and 2D materials at the interface with solid substrates, with a focus on the role of defects, materials structure, and substrate interaction. Ultimately, we aimed at developing the basic knowledge and experimental tools for manipulating 1D and 2D materials’ structure, stacking, substrate interaction, defects, and number of layers to realize an entirely new class of ultra‐hard, ultra‐thin, and ultra‐light active materials with ad‐ hoc mechanical properties for a variety of applications.

2D Materials↗
DOE OSTI2023

Background studies and normalization of signal events in the Mu2e experiment

The Mu2e experiment is currently being constructed at Fermilab to search for the neutrino-less conversion of negative muons into electrons in the field of an aluminum nucleus. The experiment aims at a sensitivity of four orders of magnitude higher than previous related experiments, which implies highly demanding accuracy requirements both in the design and during the operation. To achieve such a goal, two important tasks should be accomplished. First, it is essential to estimate precisely the particle yields and all the backgrounds that could mimic the monoenergetic conversion electron signal. Second, it is necessary to normalize the signal events accurately. The normalization of the signal events is planned to be done using a detector system made of an HPGe detector and a Lanthanum Bromide detector, which will measure the rate of muons stopped on the aluminum target by looking at the emitted characteristic X-and γ-rays of energies up to 1809 keV. Therefore, it is essential to evaluate the detector system's performance before the start of the actual experiment. In this study, the first task was addressed by an extensive campaign of Monte Carlo simulations to investigate the relevant parameters and their impact on the experiment's sensitivity. The second task was handled by taking advantage of the Helmholtz-Zentrum Dresden-Rossendorf (HZDR) pulsed Bremsstrahlung photon beam at the ELBE facility. The detector system was tested at the ELBE facility under timing and background conditions similar to the ones expected at the Mu2e experiment. The study presents and discusses the simulation results and the detector system testing campaign.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Diffractive optical computing in free space

Abstract Structured optical materials create new computing paradigms using photons, with transformative impact on various fields, including machine learning, computer vision, imaging, telecommunications, and sensing. This Perspective sheds light on the potential of free-space optical systems based on engineered surfaces for advancing optical computing. Manipulating light in unprecedented ways, emerging structured surfaces enable all-optical implementation of various mathematical functions and machine learning tasks. Diffractive networks, in particular, bring deep-learning principles into the design and operation of free-space optical systems to create new functionalities. Metasurfaces consisting of deeply subwavelength units are achieving exotic optical responses that provide independent control over different properties of light and can bring major advances in computational throughput and data-transfer bandwidth of free-space optical processors. Unlike integrated photonics-based optoelectronic systems that demand preprocessed inputs, free-space optical processors have direct access to all the optical degrees of freedom that carry information about an input scene/object without needing digital recovery or preprocessing of information. To realize the full potential of free-space optical computing architectures, diffractive surfaces and metasurfaces need to advance symbiotically and co-evolve in their designs, 3D fabrication/integration, cascadability, and computing accuracy to serve the needs of next-generation machine vision, computational imaging, mathematical computing, and telecommunication technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2022

High-efficiency microwave-optical quantum transduction based on a cavity electro-optic superconducting system with long coherence time

Abstract Frequency conversion between microwave and optical photons is a key enabling technology to create links between superconducting quantum processors and to realize distributed quantum networks. We propose a microwave-optical transduction platform based on long-coherence time superconducting radio-frequency (SRF) cavities coupled to electro-optic optical cavities to mitigate the loss mechanisms that limit the attainment of high conversion efficiency. We optimize the microwave-optical field overlap and optical coupling losses in the design while achieving long microwave and optical photon lifetime at milli-Kelvin temperatures. This represents a significant enhancement of the transduction efficiency up to 50% under incoming pump power of 140 μW, which allows the conversion of few-photon quantum signals. Furthermore, this scheme exhibits high resolution for optically reading out the dispersive shift induced by a superconducting transmon qubit coupled to the SRF cavity. We also show that low microwave losses enhance the fidelity of heralded entanglement generation between two remote quantum systems. Finally, high precision in quantum sensing can be reached below the standard quantum limit.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗