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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 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Flying radio frequency undulator

A concept for the room-temperature rf undulator, designed to produce coherent X-ray radiation by means of a relatively low-energy electron beam and pulsed mm-wavelength radiation, is proposed. The “flying” undulator is a high-power short rf pulse co-propagating together with a relativistic electron bunch in a helically corrugated waveguide. The electrons wiggle in the rf field of the −1st spatial harmonic with the phase velocity directed in the opposite direction in respect to the bunch velocity, so that particles can irradiate high-frequency Compton's photons. A high group velocity (close to the speed of light) ensures long cooperative motion of the particles and the co-propagating rf pulse.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Alloying and oxidation of in situ produced core-shell Al@Yb nanoalloy particles—An “on-the-fly” study

Core-shell-structured nanoalloy particles with an Al-dominated interior covered by few Yb monolayers have been fabricated using a vapor-aggregation method involving magnetron sputtering. The radially segregated structure of the Yb-Al nanoparticles has been disclosed by “on-the-fly” photoelectron spectroscopy monitoring of the nanoparticle beam in Yb 4f and Al 2p electron binding energy regions. Both, the binding energy values and the electron microscopy images taken on the deposited nanoparticles, allow estimating their dimensions to be in the 5–10 nm range. The photoelectron spectroscopy results suggest that in these nanoparticles no trivalent Yb – the typical case for the macroscopic Yb-Al alloy – is present. The oxidation of preformed Yb-Al nanoparticles was successfully attempted, leading to the appearance of divalent Yb surface oxide – in contrast to the bulk macroscopic Yb which is trivalent in the oxide. Our results suggest that at intermediate oxygen exposures “sandwich-like” nanoparticles of YbO/Yb/Al were synthesized. At higher O{sub 2} exposures, the oxygen seems to penetrate all the way to the Yb-Al interface. The results of the present study have to be considered when photonic applications of Yb-doped garnet nanoparticles are planned.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Efficient on-the-fly ab initio semiclassical method for computing time-resolved nonadiabatic electronic spectra with surface hopping or Ehrenfest dynamics

We derive a somewhat crude, yet very efficient semiclassical approximation for computing nonadiabatic spectra. The resulting method, which is a generalization of the multiple-surface dephasing representation, includes quantum effects through interference of mixed quantum-classical trajectories and through quantum treatment of the collective electronic degree of freedom. The method requires very little computational effort beyond the fewest-switches surface hopping or Ehrenfest locally mean-field dynamics and is very easy to implement. The proposed approximation is tested by computing the absorption and time-resolved stimulated emission spectra of pyrazine using the four-dimensional three-surface model which allows for comparison with the numerically exact quantum spectra. As expected, the multiple-surface dephasing representation is not suitable for high-resolution linear spectra, yet it seems to capture all the important features of pump-probe spectra. Finally, the method is combined with on-the-fly ab initio evaluation of the electronic structure (i.e., energies, forces, electric-dipole, and nonadiabatic couplings) in order to compute fully dimensional nonadiabatic spectra of pyrazine without approximations inherent to analytical, including vibronic-coupling models. The Appendix provides derivations of perturbative expressions for linear and pump-probe spectra of arbitrary mixed states and for arbitrary laser pulse shapes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

On-the-fly scans for X-ray ptychography

With the increasing importance of nanotechnology, the need for reliable real-time imaging of mesoscopic objects with nanometer resolution is rising. For X-ray ptychography, a scanning microscopy technique that provides nanometric resolution on extended fields of view, and the settling time of the scanning system is one of the bottlenecks for fast imaging. Here, we demonstrate that ptychographic on-the-fly scans, i.e., collecting diffraction patterns while the sample is scanned with constant velocity, can be modelled as a state mixture of the probing radiation and allow for reliable image recovery. Characteristics of the probe modes are discussed for various scan parameters, and the application to significantly reducing the scanning time is considered.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Artifact mitigation of ptychography integrated with on-the-fly scanning probe microscopy

In this paper, we report our experiences with conducting ptychography simultaneously with the X-ray fluorescence measurement using the on-the-fly mode for efficient multi-modality imaging. We demonstrate that the periodic artifact inherent to the raster scan pattern can be mitigated using a sufficiently fine scan step size to provide an overlap ratio of >70%. This allows us to obtain transmitted phase contrast images with enhanced spatial resolution from ptychography while maintaining the fluorescence imaging with continuous-motion scans on pixelated grids. Lastly, this capability will greatly improve the competence and throughput of scanning probe X-ray microscopy.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Reflectivity and spectrum of relativistic flying plasma mirrors

Flying plasma mirrors induced by intense lasers via laser wake field acceleration scheme have been proposed as a promising way to generate few-cycle EUV or x-ray lasers. In addition, if such a relativistic plasma mirror can accelerate, then it would serve as an analog black hole to investigate the information loss paradox associated with the black hole Hawking evaporation. Among these applications, the reflectivity, which is usually frequency-dependent, would affect the outgoing photon spectrum and, therefore, impact on the analysis of the physics under investigation. In this paper, these two issues are investigated analytically and numerically with one-dimensional particle-in-cell simulations. Based on our simulation results, we propose a new model that provides a better estimate of the reflectivity than those studied previously. Moreover, we found that the peak frequency of the reflected spectrum of a Gaussian incident wave deviates from the expected value, 4γ 2 ω, due to the dependence of reflectivity on the frequency of the incident wave.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

On-the-fly machine learned force fields for the study of warm dense matter: Application to diffusion and viscosity of CH

We develop a framework for on-the-fly machine learned force field (MLFF) molecular dynamics (MD) simulations of warm dense matter (WDM). In particular, we employ an MLFF scheme based on the kernel method and Bayesian linear regression, with the training data generated from the Kohn–Sham density functional theory (DFT) using the Gauss spectral quadrature method, within which we calculate energies, atomic forces, and stresses. We verify the accuracy of the formalism by comparing the predicted properties of warm dense carbon with recent Kohn–Sham DFT results in the literature. In so doing, we demonstrate that ab initio MD simulations of WDM can be accelerated by up to three orders of magnitude, while retaining ab initio accuracy. We apply this framework to calculate the diffusion coefficients and shear viscosity of CH at a density of 1 g/cm3 and temperatures in the range of 75 000–750 000 K. We find that the self- and inter-diffusion coefficients and the viscosity obey a power law with temperature, and that the diffusion coefficient results suggest a weak coupling between C and H in CH. In addition, we find agreement within standard deviation with previous results for C and CH but disagreement for H, demonstrating the need for ab initio calculations as presented here.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Shock Hugoniot calculations using on-the-fly machine learned force fields with ab initio accuracy

We present a framework for computing the shock Hugoniot using on-the-fly machine learned force field (MLFF) molecular dynamics simulations. In particular, we employ an MLFF model based on the kernel method and Bayesian linear regression to compute the free energy, atomic forces, and pressure, in conjunction with a linear regression model between the internal and free energies to compute the internal energy, with all training data generated from Kohn–Sham density functional theory (DFT). We verify the accuracy of the formalism by comparing the Hugoniot for carbon with recent Kohn–Sham DFT results in the literature. In so doing, we demonstrate that Kohn–Sham calculations for the Hugoniot can be accelerated by up to two orders of magnitude, while retaining ab initio accuracy. We apply this framework to calculate the Hugoniots of 14 materials in the FPEOS database, comprising 9 single elements and 5 compounds, between temperatures of 10 kK and 2 MK. We find good agreement with first principles results in the literature while providing tighter error bars. In addition, we confirm that the inter-element interaction in compounds decreases with temperature.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Path to a single-stage, 100-GeV electron beam via a flying-focus-driven laser-plasma accelerator

Dephasingless laser wakefield acceleration (DLWFA), a novel laser wakefield acceleration concept based on the recently demonstrated “flying focus” technology, offers a new paradigm in laser-plasma acceleration that could advance the progress toward a TeV linear accelerator using a single-stage system without guiding structures. The recently proposed NSF OPAL laser facility could be the transformative technology that enables this grand challenge in laser-plasma acceleration. We review the viable parameter space for DLWFA based on the scaling of its performance with laser and plasma parameters, and we compare that performance to traditional laser wakefield acceleration. These scalings indicate the necessity for ultrashort, high-energy laser architectures such as NSF OPAL to achieve groundbreaking electron energies using DLWFA. Initial results from MTW-OPAL, the platform for the 6-J DLWFA demonstration experiment, show a tight, round focal spot over a distance of 3.7 mm. New particle-in-cell simulations of that platform indicate that using hydrogen for DLWFA reduces the amount of laser light that is distorted due to refraction at ionization fronts. An experimental path, and the computational and technical design work along that path, from the current status of the field to a single-stage, 100-GeV electron beam via DLWFA on NSF OPAL is outlined. Progress along that path is presented.

Shaw, J. L. [University of Rochester, NY (United S↗
DOE OSTI2017

On-the-Fly Generation of Differential Resonance Scattering Probability Distribution Functions for Monte Carlo Codes

Current Monte Carlo codes use one of three models: (1) the asymptotic scattering model, (2) the free gas scattering model, or (3) the S(α,β) model, depending on the neutron energy and the specific Monte Carlo code. This thesis addresses the consequences of using the free gas scattering model, which assumes that the neutron interacts with atoms in thermal motion in a monatomic gas in thermal equilibrium at material temperature, T. Most importantly, the free gas model assumes the scattering cross section is constant over the neutron energy range, which is usually a good approximation for light nuclei, but not for heavy nuclei where the scattering cross section may have several resonances in the epithermal region. Several researchers in the field have shown that the exact resonance scattering model is temperaturedependent, and neglecting the resonances in the lower epithermal range can under-predict resonance absorption due to the upscattering phenomenon mentioned above, leading to an over-prediction of keff by several hundred pcm. Existing methods to address this issue involve changing the neutron weights or implementing an extra rejection scheme in the free gas sampling scheme, and these all involve performing the collision analysis in the center-of-mass frame, followed by a conversion back to the laboratory frame to continue the random walk of the neutron. The goal of this paper was to develop a sampling methodology that (1) accounted for the energydependent scattering cross sections in the collision analysis and (2) was performed in the laboratory frame,avoiding the conversion to the center-of-mass frame. The energy dependence of the scattering cross section was modeled with even-ordered polynomials (2nd and 4th order) to approximate the scattering cross section in Blackshaw’s equations for the moments of the differential scattering PDFs. These moments were used to sample the outgoing neutron speed and angle in the laboratory frame on-the-fly during the random walk of the neutron. Results for criticality studies on fuel pin and fuel assembly calculations using methods developed in this dissertation showed very close comparison to results using the reference Dopplerbroadened rejection correction (DBRC) scheme.

42 ENGINEERING↗
DOE OSTI2015

IN SITU INFRARED MEASUREMENTS OF FREE-FLYING SILICATE DURING CONDENSATION IN THE LABORATORY

We developed a new experimental system for infrared (IR) measurements on free-flying nucleating nanoparticles in situ and applied it to studies on silicate particles. We monitored the condensation of magnesium-bearing silicate nanoparticles from thermally evaporated magnesium and silicon monoxide vapor under an atmosphere of oxygen and argon. The IR spectrum of newly condensed particles showed a spectral feature for non-crystalline magnesium-bearing silicate that is remarkably consistent with the IR spectrum of astronomically observed non-crystalline silicate around oxygen-rich evolved stars. The silicate crystallized at <500 K and eventually developed a high crystallinity. Because of the size effects of nanoparticles, the silicate would be expected to be like a liquid at least during the initial stages of nucleation and growth. Our experimental results therefore suggest decreasing the possible formation temperature of crystalline silicates in dust formation environments with relatively higher pressure.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2018

Acoustic Event Location and Background Noise Characterization on a Free Flying Infrasound Sensor Network in the Stratosphere

We present that a variety of Earth surface and atmospheric sources generate low frequency sound waves that can travel great distances. Despite a rich history of ground-based sensor studies, very few experiments have investigated the prospects of free floating microphone arrays at high altitudes. However, recent initiatives have shown that such networks have very low background noise and may sample an acoustic wave field that is fundamentally different than that at Earth’s surface. The experiments have been limited to at most two stations at altitude, making acoustic event detection and localization difficult. We describe the deployment of four drifting microphone stations at altitudes between 21 and 24 km above sea level. The stations detected one of two regional ground-based chemical explosions as well as the ocean microbarom while traveling almost 500 km across the American Southwest. The explosion signal consisted of multiple arrivals; signal amplitudes did not correlate with sensor elevation or source range. The waveforms and propagation patterns suggest interactions with gravity waves in the 35-45 km altitude. A sparse network method that employed curved wave front corrections was able to determine the backazimuth from the free flying network to the acoustic source. Episodic signals similar to those seen on previous flights in the same region were noted, but their source remains unclear. Lastly, background noise levels were commensurate with those on infrasound stations in the International Monitoring System below 2 seconds.

58 GEOSCIENCES↗
DOE OSTI2024

Osteocalcin binds to a GPRC6A Venus fly trap allosteric site to positively modulate GPRC6A signaling

GPRC6A, a member of the Family C G-protein coupled receptors, regulates energy metabolism and sex hormone production and is activated by diverse ligands, including cations, L-amino acids, the osteocalcin (Ocn) peptide and the steroid hormone testosterone. We sought a structural framework for the ability of multiple distinct classes of ligands to active GPRC6A. We created a structural model of GPRC6A using Alphafold2. Using this model we explored a putative orthosteric ligand binding site in the bilobed Venus fly trap (VFT) domain of GPRC6A and two positive allosteric modulator (PAM) sites, one in the VFT and the other in the 7 transmembrane (7TM) domain. We provide evidence that Ocn peptides act as a PAM for GPRC6A by binding to a site in the VFT that is distinct from the orthosteric site for calcium and L-amino acids. In agreement with this prediction, alternatively spliced GPRC6A isoforms 2 and 3, which lack regions of the VFT, and mutations in the computationally predicted Ocn binding site, K352E and H355P, prevent Ocn activation of GPRC6A. These observations explain how dissimilar ligands activate GPRC6A and set the stage to develop novel molecules to activate and inhibit this previously poorly understood receptor.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Environmental and ecological signals predict food shortages for subtropical populations of Australian flying foxes, reservoirs of Hendra virus

Food availability determines where and how animals use space across a landscape and, therefore, affects the risk of encounters leading to zoonotic spillover. This relationship is evident in Australian flying foxes (Pteropus spp.; fruit bats), where acute food shortages precede clusters of Hendra virus spillovers. Using machine learning, we predicted months of food shortages from climatological and ecological covariates (1996–2022) in subtropical Australia. Overall accuracy in predicting months of low food availability on a test set from 2018 up to 2022 reached 93.33 and 92.59% based on climatological and bat-level features, respectively. Seasonality and the Oceanic El Niño Index were the most important environmental features, while the number of bats in rescue centres and their body weights were the most important bat-level features. These models support predictive signals up to nine months in advance, facilitating action to mitigate spillover risk.

Pteropus↗
DOE OSTI2018

Raman Amplification with a Flying Focus

Here, we propose a new laser amplifier scheme utilizing stimulated Raman scattering in plasma in conjunction with a "flying focus" - a chromatic focusing system combined with a chirped pump beam that provides spatiotemporal control over the pump's focal spot. Pump intensity isosurfaces are made to propagate at v=-c so as to be in sync with the injected counterpropagating seed pulse. By setting the pump intensity in the interaction region to be just about the ionization threshold of the background gas, an ionization wave is produced that travels at a fixed distance ahead of the seed. Simulations show that this will make it possible to optimize the plasma temperature and mitigate many of the issues that are known to have impacted previous Raman amplification experiments, in particular, the growth of precursors.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Machine-learning-enabled on-the-fly analysis of RHEED patterns during thin film deposition by molecular beam epitaxy

Thin film deposition is a fundamental technology for the discovery, optimization, and manufacturing of functional materials. Deposition by molecular beam epitaxy (MBE) typically employs reflection high-energy electron diffraction (RHEED) as a real-time in situ probe of the growing film. However, the state-of-the-art for RHEED analysis during deposition requires human observation. Here, we present an approach using machine learning (ML) methods to monitor, analyze, and interpret RHEED images on-the-fly during thin film deposition. In the analysis workflow, RHEED pattern images are collected at one frame per second and featurized using a pretrained deep convolutional neural network. The feature vectors are then statistically analyzed to identify changepoints; these changepoints can be related to changes in the deposition mode from initial film nucleation to a transition regime, smooth film deposition, and in some cases, an additional transition to a rough, islanded deposition regime. The feature vectors are additionally analyzed via graph analysis and community classification. The graph is quantified as a stabilization plot, and we show that inflection points in the stabilization plot correspond to changes in the growth regime. The full RHEED analysis workflow is termed RHAAPsody and includes data transfer and output to a visual dashboard. We demonstrate the functionality of RHAAPsody by analyzing the precaptured RHEED images from epitaxial depositions of anatase TiO2 on SrTiO3(001) and show that the analysis workflow can be executed in less than 1 s. Our approach shows promise as one component of ML-enabled real-time feedback control of the MBE deposition process.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Alkali-activated Class F Fly Ash-rich Portland Cement Blends as Alternative Thermal Shock Resistant Cements

This study focused on evaluating the resistance of 300°C-autocalved alkali-activing Class F fly ash (FAF)-rich Type II Ordinary Portland Cement (OPC) blends with 80/20 and 90/10 FAF/OPC ratios to five thermal-shock (TS) fatigue cycles (one cycle, 600°C heat – 25°C water quenching). The factors to be evaluated included the hydration behaviors, crystalline/ amorphous phaseidentifications, -compositions and -transformations, and microstructural-developments andalterations for blended cements assembled by three different alkaline activators, sodium metasilicate (SMS), soda ash (SA), and sodium sulfate (SS). All factors were related directory to the changes in compressive strength after TS testing. The setting time of cement slurries at 25° and 85°C depended on the alkaline activators; SMS and SA contributing to a strong alkalinity hastened setting, while SS with moderate alkalinity extended the setting time. A more prolonged setting time was observed from non-activated cement. In this case, there were two separated hydration reactions: The first reaction was the hydration of OPC; the second one was associated with the dissolution and pozzolanic activity of FAF. In contrast, all alkali- activated cements engendered the concomitant hydration of OPC and FAF, thereby conferring a higher compressive strength on them than that of the non-activator one. The principal contributor to the development of strength of both the non-activated and activated cements at 300°C was the amorphous NaO 2 - or CaO-Al 2 O 3 - SiO 2 -H 2 O (N,C-A-S-H) phase formed by the interactions between alkaline activator, OPC, and FAF. This phase played an important role in minimizing the loss in strength after TS. On the other hand, adding SMS and SA introduced the mixed crystalline FAF-OPC hydrates, such as garranite and wairakite, as the major phases, into the autoclaved cement bodies. Also, these activators induced the formation of two FAF-related crystalline hydrates, analcime as the major phase and riversidelite (0.9 nm tobermorite) as the minor one. However, these identified phases were sensitive to TS, so converting the major phases into minor phases or vanishment. In contrast, three crystalline phases including calcite and anhydrous sodium sulfate as the major ones and 1.1 nm tobermorite as the minor one, that formed in non-activated and activated cements remained unchanged after TS. Additionally, SAactivated cement revealed porous microstructure created by the incorporation of copious amount of carbonate reaction products into the cement, raising concerns that cements might enhance the rate of water transportation and reduce compressive strength. Nevertheless, TS-insensitive amorphous N,C-A-S-H phase as the major cementitions structure coexisting with TS-insensitive crystalline products were responsible for sustaining the integrity of alkali-activated FAF-rich OPC cement systems in such harsh heat-cooling fatigue environments.

15 GEOTHERMAL ENERGY↗