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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Hot Electron-driven Photocatalysis and Transient Absorption Spectroscopy in Plasmon Resonant Grating Structures

Plasmon resonant grating structures provide an effective platform for distinguishing between the effects of plasmon resonant excitation and bulk metal absorption via interband transitions. By simply rotating the polarization of the incident light, we can switch between resonant excitation and non-resonant excitation, while keeping all other parameters of the measurement constant. With light polarized perpendicular to the lines in the grating (i.e., TE-polarization), the photocatalytic reaction rate (i.e., photocurrent) is measured as the angle of the incident laser light is tuned through the resonance with the grating. Here, hot holes photoexcited in the metal are used to drive the oxygen evolution reaction (OER), producing a measurable photocurrent. Using TE-polarized light, we observe sharp peaks in the photocurrent and sharp dips in the photoreflectance at approximately 9° from normal incidence, which corresponds to the conditions under which there is good wavevector matching between the incident light and the lines in the grating. With light polarized parallel to the grating (i.e., TM), we excite the grating structure non-resonantly and there is no angular dependence in the photocurrent or photoreflectance. In order to quantify the lifetime of these hot carriers, we performed transient absorption spectroscopy of these plasmon resonant grating structures. Here, we observe one feature in the spectra corresponding to interband transitions and another feature associated with the plasmon resonant mode in the grating. Both features decay over a time scale of 1–2 ps. Finally, the spectral responses of grating structures fabricated with Ag, Al, and Cu are also presented.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Homogeneous broadening in the spectrum of a broadband erbium-doped fibre light source

Interference of wave trains separated out in an inhomogeneous emission spectrum of a superluminescent erbium-doped fibre source has been studied by scanning the wavelength of a spectrum analyser. The results demonstrate that, as the spectral resolution of the spectrum analyser decreases to a level corresponding to a sharp drop in interference fringe visibility relative to its original level, near 100 %, fringe visibility becomes dependent on the wavelength in the inhomogeneous spectrum of the source. The reason for this is that, at some characteristic resolution δλ (δλ > 0.5 nm in our case), the coherence time of wave trains is not limited by the spectral resolution of the spectrum analyser and is related to the inhomogeneous spectrum of the source, whose limiting width can be thought of as the homogeneous linewidth in the spectrum of the source. This feature can be used for evaluating homogeneous line broadening. (paper)

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

Poster - 14: Batch Effect Reduction in in-vitro Raman Microscopic Radiosensitivity Study Using Ovarian Cancer Cells

Purpose: To improve classification by reducing batch effect in samples from the ovarian carcinoma cell lines A2780s (parental wild type) and A2780cp (cisplatin cross-radio-resistant), before, right after, and 24 hours after irradiation to 10Gy. Methods: Spectra were acquired with a home built confocal Raman microscope in 3 distinct runs of six samples: unirradiated s&cp (control pair), then 0h and 24h after irradiation. The Raman spectra were noise reduced, then background subtracted with SMIRF algorithm. ∼35 cell spectra were collected from each sample in 1024 channels from 700cm-1 to 1618cm-1. The spectra were analyzed by regularized multiclass LDA. For feature reduction the spectra were grouped into 3 overlapping group pairs: s-cp, 0Gy–10Gy0h and 0Gy10–Gy24h. The three features, the three differences of the mean spectra were mapped to the analysis sub-space by the inverse regularized covariance matrix. The batch effect noticeably confounded the dose and time effect. Results: To remove the batch effect, the 2+2=4D subspace extended by the covariance matrix of the means of the 0Gy control groups was subtracted from the spectra of each sample. Repeating the analysis on the spectra with the control group variability removed, the batch effect was dramatically reduced in the dose and time directions enabling sharp linear discrimination. The cell type classification also improved. Conclusions: We identified a efficient batch effect removal technique crucial to the applicability of Raman microscopy to radiosensitivity studies both on cell cultures and potential clinical diagnostic applications.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2026

Spectro-Microscopic Analysis of Soot Particle Composition and Source Attribution

Ambient soot particles significantly impact Earth’s radiative balance, human health, and atmospheric visibility. Their microstructural properties depend on formation and aging mechanisms, which vary by emission source and atmospheric processes. Hence, accurately identifying sources of soot enhances our understanding of their physicochemical properties and atmospheric implications. This study used a multi-modal approach to characterize and attribute sources of submicron soot particles collected in Israel during new particle formation events, biomass burning episodes, and background atmospheric conditions. Synchrotron-based X-ray microscopy was used to map soot (elemental carbon), organic carbon, and inorganic species. Implemented atomic force microscopy showed highly diverse phase states, with soot consistently exhibiting a solid-like phase. Automated µ-Raman analysis was subsequently performed on ~690 particles, identifying three soot classes based on spectral features corresponding to the "Defect" (D) and "Graphite" (G) bands of soot. We applied two-peak and five-peak fitting approaches to deconvolute the “Defect” peaks (D1, D2, D3, and D4) and G band from average Raman, revealing varying degrees of graphitic order. The degree of graphitic order was determined from metrics such as the D3 peak area, often observed when soot was internally mixed with organic material. Raman spectral features, along with temporal variations in particle classes contributions, suggest that Particle Type 1 corresponds to traffic related soot and Particle Type 2 to less graphitic soot from biomass burning, while Particle Type 3 is associated with more heterogeneous particulate representative of soot-OC mixtures emitted during new particle formation and biomass burning episodes.

Rivera-Adorno, Felipe (ORCID:0000000273557999)↗
DOE OSTI2025

The meV-resolved Inelastic X-ray Scattering Beamline at NSLS-II: Design and Performance

The ultrahigh resolution inelastic X-ray scattering (IXS) beamline at NSLS-II is designed and built to achieve sub-meV resolution at a moderate energy of 9.13 keV for IXS experiments with high momentum resolution and high spectral contrast. The key instrument is a novel spectrometer featuring a new type of analyzer optics, which combines post-sample collimation with angular dispersive crystal optics. As the first user instrument of its kind, the spectrometer has demonstrated unique research capabilities in exploring low momentum transfer (Q), THz dynamics in soft material systems characterized by mesoscopic heterogeneity and complexity, such as liquid crystals and bio-membranes. Ongoing efforts to improve performance since the start of user operations have resulted in a state-of-the-art energy resolution in routine operations of less than 1.4 meV, with sharp Gaussian-like tails, making it a premier IXS spectrometer for studying the dynamics of soft materials, while also delivering competitive performance for investigating phonon dynamics in hard condensed matter systems, including a broad range of quantum materials.

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

Neural Network Molecular Dynamics at Scale

Neural network molecular dynamics (NNMD) simulations could revolutionize atomistic modeling of materials with quantum-mechanical accuracy at a fraction of computational cost. However, popular NNMD frameworks are generally implemented for a single computing node, and conventional energy-based NN models still suffer from large time-to-solution (T2S), prohibiting the application of NNMD to challenging materials simulations encompassing large spatiotemporal scales. Consequently, no leadership-scale NNMD simulation has thus far been reported. Here, we present a scalable parallel NNMD software (RXMD-NN) based on our scalable reactive molecular dynamics simulation engine named RXMD. RXMD-NN has achieved high scalability up to 786,432 IBM BlueGene/Q cores involving 1.7 billion atoms. Furthermore, we have achieved 4.6-fold reduction of T2S by using a novel network that directly predicts atomic forces from feature vectors. Reduced T2S has for the first time allowed the study of large-scale off-stoichiometry effect in a widely used phase change material, Ge 2 Se 2 Te 5 , thereby resolving its "firstsharp diffraction peak mystery".

fist sharp diffraction peak↗
DOE OSTI2018

Time-dependent view of an isotope effect in electron-nuclear nonequilibrium dynamics with applications to N 2

Isotopic fractionation in the photodissociation of N 2 could explain the considerable variation in the 14 N/ 15 N ratio in different regions of our galaxy. We previously proposed that such an isotope effect is due to coupling of photoexcited bound valence and Rydberg electronic states in the frequency range where there is strong state mixing. We here identify features of the role of the mass in the dynamics through a time-dependent quantum-mechanical simulation. The photoexcitation of N 2 is by an ultrashort pulse so that the process has a sharply defined origin in time and so that we can monitor the isolated molecule dynamics in time. An ultrafast pulse is necessarily broad in frequency and spans several excited electronic states. Each excited molecule is therefore not in a given electronic state but in a superposition state. A short time after excitation, there is a fairly sharp onset of a mass-dependent large population transfer when wave packets on two different electronic states in the same molecule overlap. This coherent overlap of the wave packets on different electronic states in the region of strong coupling allows an effective transfer of population that is very mass dependent. The extent of the transfer depends on the product of the populations on the two different electronic states and on their relative phase. It is as if two molecules collide but the process occurs within one molecule, a molecule that is simultaneously in both states. An analytical toy model recovers the (strong) mass and energy dependence.

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

Splitting regions and shrinking islands from higher point constraints

We study constraints from higher-point amplitudes on 2 → 2 scattering in the context of effective field theory (EFT) using the perturbative numerical S-matrix bootstrap. Specifically, we investigate the class of weakly coupled EFTs with amplitudes that obey the hidden zero and split conditions that are known to hold both for Tr(Φ 3 ) theory and for certain string tree amplitudes, including at 4-point the beta function. Requiring the splitting condition for the 5-point amplitude not only fixes nearly all its contact terms, but it also imposes non-linear constraints among the 4-point EFT Wilson coefficients. When included in the bootstrap, the resulting allowed region consistent with positivity is no longer convex but is restricted to a smaller non-convex region — which has a sharp corner near the string beta function! Assuming the absence of an infinite spin tower at the mass gap, the allowed region bifurcates into a trivial region (with states only above a chosen cutoff) and an island that continues to shrink around the string as more constraints are included in the bootstrap. The numerics indicate that in the absence of single-mass infinite spin towers the string beta function is the unique 4-point amplitude compatible with hidden zero and the 5-point splitting constraints. The analysis provides a prototype example for how features of higher-point amplitudes constrain the bootstrap of 4-point amplitudes.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Excess free volume and structural properties of inert gas condensation synthesized nanoparticles based CuZr nanoglasses

Abstract Nanoglass (NG) as a new structure-tunable material has been investigated using both experiments and computational modeling. Experimentally, inert gas condensation (IGC) is commonly employed to prepare metallic glass (MG) nanoparticles that are consolidated using cold compression to generate an NG. In computational modeling, various methods have been used to generate NGs. However, due to the high computational cost involved, heretofore modeling investigations have not followed the experimental synthesis route. In this work, we use molecular dynamics simulations to generate an NG model by consolidating IGC-prepared Cu 64 Zr 36 nanoparticles following a workflow similar to that of experiments. The resulting structure is compared with those of NGs produced following two alternative procedures previously used: direct generation employing Voronoi tessellation and consolidation of spherical nanoparticles carved from an MG sample. We focus on the characterization of the excess free volume and the Voronoi polyhedral statistics in order to identify and quantify contrasting features of the glass-glass interfaces in the three NG samples prepared using distinct methods. Results indicate that glass-glass interfaces in IGC-based NGs are thicker and display higher structural contrast with their parent MG structure. Nanoparticle-based methods display excess free volume exceeding 4%, in agreement with experiments. IGC-prepared nanoparticles, which display Cu segregation to their surfaces, generate the highest glass-glass interface excess free volume levels and the largest relative interface volume with excess free volume higher than 3%. Voronoi polyhedral analysis indicates a sharp drop in the full icosahedral motif fraction in the glass-glass interfaces in nanoparticle-based NG as compared to their parent MG.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Filament geometry control in extrusion-based additive manufacturing of concrete: The good, the bad and the ugly

Control of filament geometry in extrusion based additive manufacturing is essential to guarantee the desired quality of the printing process and the final product. Depending on the selected process parameters, material strategy and geometrical features, the printing process can however be susceptible to filament tearing or filament buckling. In this work, 2D and 3D CFD simulations have been used to map the influence of all these parameters in the infinite brick regime of 3D concrete printing processes. Analytical derivations of a tearing factor and buckling factor are presented. The use of these analytical tools is then illustrated, by studying variations in the printing process, such as changes in velocities, nozzle height, or material properties. Finally, the risk of both filament tearing and buckling of a single filament when printing sharp turns is discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Classical discrete time crystals

The spontaneous breaking of time-translation symmetry in periodically driven quantum systems leads to a new phase of matter: the discrete time crystal (DTC). This phase exhibits collective subharmonic oscillations that depend upon an interplay of non-equilibrium driving, many-body interactions and the breakdown of ergodicity. However, subharmonic responses are also a well-known feature of classical dynamical systems ranging from predator–prey models to Faraday waves and a.c.-driven charge density waves. This raises the question of whether these classical phenomena display the same rigidity characteristic of a quantum DTC. In this work, we explore this question in the context of periodically driven Hamiltonian dynamics coupled to a finite-temperature bath, which provides both friction and, crucially, noise. Focusing on one-dimensional chains, where in equilibrium any transition would be forbidden at finite temperature, we provide evidence that the combination of noise and interactions drives a sharp, first-order dynamical phase transition between a discrete time-translation invariant phase and an activated classical discrete time crystal (CDTC) in which time-translation symmetry is broken out to exponentially long timescales. Power-law correlations are present along a first-order line, which terminates at a critical point. We analyse the transition by mapping it to the locked-to-sliding transition of a d.c.-driven charge density wave. To conclude, building upon results from the field of probabilistic cellular automata, we conjecture the existence of classical time crystals with true long-range order, where time-translation symmetry is broken out to infinite times.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2012

SIMULATIONS OF GAMMA-RAY BURST JETS IN A STRATIFIED EXTERNAL MEDIUM: DYNAMICS, AFTERGLOW LIGHT CURVES, JET BREAKS, AND RADIO CALORIMETRY

The dynamics of gamma-ray burst (GRB) jets during the afterglow phase is most reliably and accurately modeled using hydrodynamic simulations. All published simulations so far, however, have considered only a uniform external medium, while a stratified external medium is expected around long duration GRB progenitors. Here, we present simulations of the dynamics of GRB jets and the resulting afterglow emission for both uniform and stratified external media with {rho}{sub ext}{proportional_to}r{sup -k} for k = 0, 1, 2. The simulations are performed in two dimensions using the special relativistic version of the Mezcal code. Common to all calculations is the initiation of the GRB jet as a conical wedge of half-opening angle {theta}{sub 0} = 0.2 whose radial profile is taken from the self-similar Blandford-McKee solution. The dynamics for stratified external media (k = 1, 2) are broadly similar to those derived for expansion into a uniform external medium (k = 0). The jet half-opening angle is observed to start increasing logarithmically with time (or radius) once the Lorentz factor {Gamma} drops below {theta}{sup -1}{sub 0}. For larger k values, however, the lateral expansion is faster at early times (when {Gamma} > {theta}{sup -1}{sub 0}) and slower at late times with the jet expansion becoming Newtonian and slowly approaching spherical symmetry over progressively longer timescales. We find that, contrary to analytic expectations, there is a reasonably sharp jet break in the light curve for k = 2 (a wind-like external medium), although the shape of the break is affected more by the viewing angle (for {theta}{sub obs} {<=} {theta}{sub 0}) than by the slope of the external density profile (for 0 {<=} k {<=} 2). Steeper density profiles (i.e., increasing k values) are found to produce more gradual jet breaks while larger viewing angles cause smoother and later appearing jet breaks. The counterjet becomes visible as it becomes sub-relativistic, and for k = 0 this results in a clear bump-like feature in the light curve. However, for larger k values the jet decelerates more gradually, causing only a mild flattening in the radio light curve that might be hard to discern when k = 2. Late-time radio calorimetry, which makes use of a spherical flow approximation near the non-relativistic transition, is likely to consistently overestimate the true energy by up to a factor of a few for k = 2, but likely to either overpredict or underpredict it by a smaller factor for k = 0, 1.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

Spherical constituent particles formed by a multistage solution treatment in Al–Zn–Mg–Cu alloys

The corrosion resistance and fracture toughness of Al–Zn–Mg–Cu alloys are greatly affected by the remaining large constituent particles with sharp corners and sharp edges. Here, we show that with a careful high-temperature solution treatment, these constituent particles can be formed into spherical rather than irregular shapes. This results in better corrosion resistance and mechanical properties for the alloys than the conventional solution treatment. The complex microstructures of the formed spherical constituent particles and their formation mechanism were studied using focused ion beam (FIB), scanning transmission electron microscopy (STEM) and selected area electron diffraction (SAED). It was revealed that there are five types of spherical constituent particles formed after the special solution treatment, and each type has its own characteristic microstructural features. - Highlights: • Improved combined mechanical properties obtained by spheroidizing treatment. • Five spherical particles have been found in alloy treated by spheroidizing. • These particles have interesting structures, including quasicrystal, and so on. • It is the first time to observe petal-like η phase formed by solution treatment. • We reported a critical state to decompose the most constituents by spheroidizing.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Generation of magnetic structures on the solar photosphere

The lower solar atmosphere is a partially ionized plasma consisting of electrons, ions, and neutral atoms. In this, which is essentially a three-fluid system, the Hall effect arises from the treatment of the electrons and ions as two separate fluids and the ambipolar diffusion arises from the inclusion of neutrals as the third fluid. The Hall effect and ambipolar diffusion have been shown to be operational in a region beginning from near the photosphere up to the chromosphere. In a partially ionized plasma, the magnetic induction is subjected to ambipolar diffusion and the Hall drift in addition to the usual resistive dissipation. These nonlinear effects create sharp magnetic structures which then submit themselves to various relaxation mechanisms. A first-principles derivation of these effects in a three-fluid system and an analytic solution to the magnetic induction equation in a stationary state are presented, which in the general case includes the Hall effect, ambipolar diffusion, and ohmic dissipation. The temporal evolution of the magnetic field is then investigated under the combined as well as the individual effects of the Hall drift and ambipolar diffusion to demonstrate the formation of steep magnetic structures and the resultant current sheet formation. These structures have just the right features for the release of magnetic energy into the solar atmosphere.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Pressure-induced 𝐵⁢1 to 𝐵⁢2 phase transition in CeN studied by 𝑎⁢𝑏 𝑖⁢𝑛⁢𝑖⁢𝑡⁢𝑖⁢𝑜 correlation matrix renormalization theory calculations

We apply correlation matrix renormalization theory (CMRT) to cerium nitride (CeN) under pressure. For 𝐵⁢1 (NaCl-type) phase, CMRT gives an equation of state consistent with ambient pressure experiments. It produces electronic density-of-state (DOS) characterized by a sharp 4⁢𝑓 quasiparticle resonance peak pinned at the Fermi level and two subbands formed by strong hybridization between the localized Ce-4⁢𝑓 electrons and the itinerant Ce-5⁢𝑑 and N-2⁢𝑝 electrons below the Fermi level, consistent with x-ray photoemission spectroscopy experiments. Upon compression, CMRT predicts a first-order 𝐵⁢1 → 𝐵⁢2 (CsCl-type) transition with ∼11% volume collapse in agreement with experiments. Across the transition, the 4⁢𝑓 spectrum broadens, the 4⁢𝑓 orbital occupancy increases, and the hybridization with conduction states enhances, signaling a crossover from partially localized to more itinerant 4⁢𝑓 behavior. Furthermore, these features are in excellent agreement with experimental observations, demonstrating that CMRT provides a parameter-free description and prediction of correlation-driven structural and electronic transitions in rare-earth compounds.

Ab initio calculations↗
DOE OSTI2022

Critical length scales for chemical heterogeneity at Cu/Nb 3D interfaces by atom probe tomography

Cu/Nb nanocomposites containing sharp, two-dimensional (2D) interfaces have outstanding strength but limited deformability. In contrast, Cu/Nb with three dimensional (3D) biphase interfaces exhibiting crystallographic, topological, and chemical variations in all spatial dimensions overcomes this limitation by simultaneously enhancing material strength and deformability. Here, while structural characterization of 3D interfaces has been performed to understand their mechanical behavior, three dimensional chemical characterization of such interfaces is lacking. In this work we quantify the local chemistry of 3D interfaces in Cu/Nb nanocomposites using atom probe tomography (APT). Our analysis demonstrates chemical heterogeneities along all spatial dimensions in 3D interfaces, establishes the length scale of such features, and quantifies the morphology of 3D interfaces. 3D interface heterogeneities form by surface diffusion during physical vapor deposition (PVD), suggesting that deposition parameters can be used to control interface structure and provide unique ways to explore processing-structure-property relationships in interface-dominated nanocomposites.

36 MATERIALS SCIENCE↗
DOE OSTI2012

CONSTRUCTION OF A CALIBRATED PROBABILISTIC CLASSIFICATION CATALOG: APPLICATION TO 50k VARIABLE SOURCES IN THE ALL-SKY AUTOMATED SURVEY

With growing data volumes from synoptic surveys, astronomers necessarily must become more abstracted from the discovery and introspection processes. Given the scarcity of follow-up resources, there is a particularly sharp onus on the frameworks that replace these human roles to provide accurate and well-calibrated probabilistic classification catalogs. Such catalogs inform the subsequent follow-up, allowing consumers to optimize the selection of specific sources for further study and permitting rigorous treatment of classification purities and efficiencies for population studies. Here, we describe a process to produce a probabilistic classification catalog of variability with machine learning from a multi-epoch photometric survey. In addition to producing accurate classifications, we show how to estimate calibrated class probabilities and motivate the importance of probability calibration. We also introduce a methodology for feature-based anomaly detection, which allows discovery of objects in the survey that do not fit within the predefined class taxonomy. Finally, we apply these methods to sources observed by the All-Sky Automated Survey (ASAS), and release the Machine-learned ASAS Classification Catalog (MACC), a 28 class probabilistic classification catalog of 50,124 ASAS sources in the ASAS Catalog of Variable Stars. We estimate that MACC achieves a sub-20% classification error rate and demonstrate that the class posterior probabilities are reasonably calibrated. MACC classifications compare favorably to the classifications of several previous domain-specific ASAS papers and to the ASAS Catalog of Variable Stars, which had classified only 24% of those sources into one of 12 science classes.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Many-body chaos and energy dynamics in holography

Recent developments have indicated that in addition to out-of-time ordered correlation functions (OTOCs), quantum chaos also has a sharp manifestation in the thermal energy density two-point functions, at least for maximally chaotic systems. The manifestation, referred to as pole-skipping, concerns the analytic behaviour of energy density two-point functions around a special point ω = iλ, k = iλ/v B in the complex frequency and momentum plane. Here λ and v B are the Lyapunov exponent and butterfly velocity characterising quantum chaos. In this paper we provide an argument that the phenomenon of pole-skipping is universal for general finite temperature systems dual to Einstein gravity coupled to matter. In doing so we uncover a surprising universal feature of the linearised Einstein equations around a static black hole geometry. We also study analytically a holographic axion model where all of the features of our general argument as well as the pole-skipping phenomenon can be verified in detail.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗