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All sources NASA NTRS DOE OSTI

DOE OSTI2022

Dissociative electron attachment to 5-bromo-uracil: non-adiabatic dynamics on complex-valued potential energy surfaces

Electron induced dissociation reactions are relevant to many fields, ranging from prebiotic chemistry to cancer treatments. However, the simulation of dissociation electron attachment (DEA) dynamics is very challenging because the auto-ionization widths of the transient negative ions must be accounted for. We propose an adaptation of the ab initio multiple spawning (AIMS) method for complex-valued potential energy surfaces, along the lines of recent developments based on surface hopping dynamics. Our approach combines models for the energy dependence of the auto-ionization widths, obtained from scattering calculations, with survival probabilities computed for the trajectory basis functions employed in the AIMS dynamics. The method is applied to simulate the DEA dynamics of 5-bromouracil in full dimensionality, i.e., taking all the vibrational modes into consideration. The propagation starts on the $π_{2}^{*}$ resonance state and describes the formation of Br - anions mediated by non-adiabatic couplings. The potential energies, gradients and non-adiabatic couplings were computed with the fractional-occupancy molecular orbital complete-active-space configuration-interaction method, and the calculated DEA cross section are consistent with the observed DEA intensities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Colossal magnetoresistance from spin-polarized polarons in an Ising system

Recent experiments suggest a new paradigm toward novel colossal magnetoresistance (CMR) in a family of materials EuM 2 X 2 (M = Cd, In, Zn; X = P, As), distinct from the traditional avenues involving Kondo–Ruderman–Kittel–Kasuya–Yosida crossovers, magnetic phase transitions with structural distortions, or topological phase transitions. Here, we use angle-resolved photoemission spectroscopy and density functional theory calculations to explore their origin, particularly focusing on EuCd 2 P 2 . While the low-energy spectral weight royally tracks that of the resistivity anomaly near the temperature with maximum magnetoresistance ( T MR ) as expected from transport-spectroscopy correspondence, the spectra are completely incoherent and strongly suppressed with no hint of a Landau quasiparticle. Using systematic material and temperature dependence investigation complemented by theory, we attribute this nonquasiparticle caricature to the strong presence of entangled magnetic and lattice interactions, a characteristic enabled by the p - f mixing. Given the known presence of ferromagnetic clusters, this naturally points to the origin of CMR being the scattering of spin-polarized polarons at the boundaries of ferromagnetic clusters. These results are not only illuminating to investigate the strong correlations and topology in EuCd 2 X 2 family, but, in a broader view, exemplify how multiple cooperative interactions can give rise to extraordinary behaviors in condensed matter systems.

36 MATERIALS SCIENCE↗

DOE OSTI2025

The XMM Cluster Survey: automating the estimation of hydrostatic mass for large samples of galaxy clusters – I. Methodology, validation, and application to the SDSSRM-XCS sample

ABSTRACT We describe features of the X-ray: Generate and Analyse (xga) open-source software package that have been developed to facilitate automated hydrostatic mass ($M_{\rm hydro}$) measurements from XMM X-ray observations of clusters of galaxies. This includes describing how xga measures global, and radial, X-ray properties of galaxy clusters. We then demonstrate the reliability of xga by comparing simple X-ray properties, namely the X-ray temperature and gas mass, with published values presented by the XMM Cluster Survey (XCS), the Ultimate XMM eXtragaLactic survey project (XXL), and the Local Cluster Substructure Survey (LoCuSS). xga measured values for temperature are, on average, within 1 per cent of the values reported in the literature for each sample. xga gas masses for XXL clusters are shown to be ${\sim }$10 per cent lower than previous measurements (though the difference is only significant at the $\sim 1.8\sigma$ level), LoCuSS $R_{2500}$ and $R_{500}$ gas mass re-measurements are 3 per cent and 7 per cent lower, respectively (representing 1.5$\sigma$ and 3.5$\sigma$ differences). Like-for-like comparisons of hydrostatic mass are made to LoCuSS results, which show that our measurements are $10{\pm }3~{{\rm per\ cent}}$ ($19{\pm }7~{{\rm per\ cent}}$) higher for $R_{2500}$ ($R_{500}$). The comparison between $R_{500}$ masses shows significant scatter. Finally, we present new $M_{\rm hydro}$ measurements for 104 clusters from the Sloan Digital Sky Survey (SDSS) DR8 redMaPPer XCS sample (SDSSRM-XCS). Our SDSSRM-XCS hydrostatic mass measurements are in good agreement with multiple literature estimates, and represent one of the largest samples of consistently measured hydrostatic masses. We have demonstrated that xga is a powerful tool for X-ray analysis of clusters; it will render complex-to-measure X-ray properties accessible to non-specialists.

Turner, D. J. (ORCID:0000000196581396)↗

DOE OSTI2023

Increased range and contrast in fog with circularly polarized imaging

Fogs, low lying clouds, and other highly scattering environments pose a challenge for many commercial and national security sensing systems. Current autonomous systems rely on optical sensors for navigation whose performance is degraded by highly scattering environments. In our previous simulation work, we have shown that polarized light can penetrate through a scattering environment such as fog. We have demonstrated that circularly polarized light maintains its initial polarization state better than linearly polarized light, even through large numbers of scattering events and thus ranges. This has recently been experimentally verified by other researchers. In this work, we present the design, construction, and testing of active polarization imagers at short-wave infrared and visible wavelengths. We explore multiple polarimetric configurations for the imagers, focusing on linear and circular polarization states. The polarized imagers were tested at the Sandia National Laboratories Fog Chamber under realistic fog conditions. Here, we show that active circular polarization imagers can increase range and contrast in fog better than linear polarization imagers. We show that when imaging typical road sign and safety retro-reflective films, circularly polarized imaging has enhanced contrast throughout most fog densities/ranges compared to linearly polarized imaging and can penetrate over 15 to 25 m into the fog beyond the range limit of linearly polarized imaging, with a strong dependence on the interaction of the polarization state with the target materials.

47 OTHER INSTRUMENTATION↗

DOE OSTI2021

Effect of cross-beam energy transfer on target-offset asymmetry in direct-drive inertial confinement fusion implosions

The unintentional mispositioning of inertial confinement fusion (ICF) capsules from the center of laser beam convergence has long been shown in simulations to generate large ℓ = 1 asymmetry and significantly degrade implosion symmetry and fusion yields. Experimental yields on the OMEGA Laser System, however, have shown much less sensitivity to this initial target offset. This paper presents simulations of offset ICF implosions improved by including a physics model of cross-beam energy transfer (CBET), a mechanism of laser energy scattering from one beam to another. Room-temperature OMEGA implosion experiments with prescribed target offsets are simulated with and without CBET, illustrating that CBET mitigates the ℓ = 1 implosion asymmetry from target offset. Comparison of simulations to multiple complementary experimental observables indicates the addition of CBET physics in offset simulations is necessary to match experimental results.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1986

Using a laser aureole to invert lidar return

An aureole generated by a laser beam was studied. The strength of the signal redirected towards a sensor high above the surface by a combination of one scattering event in the marine boundary layer (mbl) and one single reflection event from the ocean surface was estimated. A model of mbl aerosol size distributions was used to estimate Mie scattering for a wide range of meteorolocial conditions. The sea surface reflection was determined from a Gaussian model of the wave slopes. These laser aureoles which were estimated over the wide range of conditions and were normalized by the reflected laser light were found to be highly correlated with the optical depth of the boundary layer. By estimating optical depth from the aureole, the Bernoulli-Riccati inversion of lidar return could be constrained and the inversion accuracy improved. A Monte Carlo program was developed to study the laser aureole generated by up to 8 orders of reflection and scattering. The aureole was generated by a narrow, 10 nsec laser pulse at 1.06 microns and measured by a receiver 10 km above the ocean surface. The original theoretical computation compared well with the Monte Carlo method. When multiple scattereffects were included, the normalized aureole was still highly correlated with the mbl optical depth over the range of conditions.

Hooper, W. P.↗

NASA NTRS1987

Electromagnetic scattering by impedance structures

The scattering of electromagnetic waves from impedance structures is investigated, and current work on antenna pattern calculation is presented. A general algorithm for determining radiation patterns from antennas mounted near or on polygonal plates is presented. These plates are assumed to be of a material which satisfies the Leontovich (or surface impedance) boundary condition. Calculated patterns including reflection and diffraction terms are presented for numerious geometries, and refinements are included for antennas mounted directly on impedance surfaces. For the case of a monopole mounted on a surface impedance ground plane, computed patterns are compared with experimental measurements. This work in antenna pattern prediction forms the basis of understanding of the complex scattering mechanisms from impedance surfaces. It provides the foundation for the analysis of backscattering patterns which, in general, are more problematic than calculation of antenna patterns. Further proposed study of related topics, including surface waves, corner diffractions, and multiple diffractions, is outlined.

Balanis, Constantine A.↗

NASA NTRS1995

A Green's function method for heavy ion beam transport

The use of Green's function has played a fundamental role in transport calculations for high-charge high-energy (HZE) ions. Two recent developments have greatly advanced the practical aspects of implementation of these methods. The first was the formulation of a closed-form solution as a multiple fragmentation perturbation series. The second was the effective summation of the closed-form solution through nonperturbative techniques. The nonperturbative methods have been recently extended to an inhomogeneous, two-layer transport media to simulate the lead scattering foil present in the Lawrence Berkeley Laboratories (LBL) biomedical beam line used for cancer therapy. Such inhomogeneous codes are necessary for astronaut shielding in space. The transport codes utilize the Langley Research Center atomic and nuclear database. Transport code and database evaluation are performed by comparison with experiments performed at the LBL Bevalac facility using 670 A MeV 20Ne and 600 A MeV 56Fe ion beams. The comparison with a time-of-flight and delta E detector measurement for the 20Ne beam and the plastic nuclear track detectors for 56Fe show agreement up to 35%-40% in water and aluminium targets, respectively.

NASA Discipline Radiation Health↗

NASA NTRS2022

Specific Power and Efficiency Projections of Electric Machines and Circuit Protection Exploration for Aircraft Applications

The purpose of this paper is to generate specific power and efficiency projections through the year 2050 for electric machines for aircraft applications. A general literature review was performed to identify the types of electric machines that are commonly used and which types have the biggest potential for future aircraft applications due to their high specific power and efficiency. A database with historical data was built to include parameters such as weight [kg], rated power [kW], specific power [kW/kg], RPM, efficiency, year, motor cooling type, application type and motor type to allow for trend identification and accurate projections. Once the data was gathered, multiple curve fits on the historical data were generated and extrapolated to produce the projections for specific power according to conservative, nominal and aggressive projection scenarios. A different process was followed for the efficiency projections due to the scattered nature of the data. A state of the art (SoA) value for efficiency was identified through literature review and was used to create the conservative, nominal and aggressive projections for the time frames of 2030, 2040, and 2050. The efficiency and the specific power projections of EMs for 2050 are 0.989 and 50kW/kg respectively. This paper will also be examining circuit protection as it is an additional component of electric powertrains.

electric machines↗

DOE OSTI2020

Crystal Structure and Atomic Vacancy Optimized Thermoelectric Properties in Gadolinium Selenides

Thermoelectric materials enable the energy conversion of waste heat into electricity, helpful to relieve global energy crisis. Here, we report a systematic investigation on high-temperature thermoelectric gadolinium selenides, cubic Gd 3-x Se 4 (x = 0.16, 0.21 and 0.25) and orthorhombic Gd 2 Se 3-y (y = 0.02, 0.06 and 0.08). High energy synchrotron x-ray diffraction and total scattering have been used to investigate the crystallographic and local structures. Atomic-scale clusters of Gd vacancy in the cubic phase are observed by employing the reverse Monte Carlo simulation. For cubic Gd 3-x Se 4 , adjusting Gd vacancy triggers the effect of multiple conduction bands, confirmed by the increase in effective masses and theoretical calculations. A reasonable peak zT value of 0.27 is achieved at 850 K for Gd 3-x Se 4 (x = 0.16). On the other hand, tuning Se vacancy enables the optimization of electron concentration for the orthorhombic Gd 2 Se 3-y . More significantly, its low deformation potential (Ξ = 12eV) gives rise to enhanced electron mobility and higher peak zT value of 0.54 at 850 K for Gd 2 Se 3-y (y = 0.02). Intriguingly, a higher zT of 1.2 at 1200 K is reasonably predicted by quality factor analysis. Finally, this work extends the scope of high-temperature thermoelectric materials and facilitates the exploration of novel high-temperature thermoelectric materials

36 MATERIALS SCIENCE↗

NASA NTRS1988

Creep life prediction based on stochastic model of microstructurally short crack growth

A nondimensional model of microstructurally short crack growth in creep is developed based on a detailed observation of the creep fracture process of 304 stainless steel. In order to deal with the scatter of small crack growth rate data caused by microstructural inhomogeneity, a random variable technique is used in the model. A cumulative probability of the crack length at an arbitary time, G(bar a, bar t), and that of the time when a crack reaches an arbitary length, F(bar t, bar a), are obtained numerically by means of a Monte Carlo method. G(bar a, bar t), and F(bar t, bar a) are the probabilities for a single crack. However, multiple cracks generally initiate on the surface of a smooth specimen from the early stage of creep life to the final stage. TAking into account the multiple crack initiations, the actual crack length distribution observed on the surface of a specimen is predicted by the combination of probabilities for a single crack. The prediction shows a fairly good agreement with the experimental result for creep of 304 stainless steel at 923 K. The probability of creep life is obtained from an assumption that creep fracture takes place when the longest crack reaches a critical length. The observed and predicted scatter of the life is fairly small for the specimens tested.

Kitamura, Takayuki↗

NASA NTRS1989

Creep life prediction based on stochastic model of microstructurally short crack growth

A nondimensional model of microstructurally short crack growth in creep is developed based on a detailed observation of the creep fracture process of 304 stainless steel. In order to deal with the scatter of small crack growth rate data caused by microstructural inhomogeneity, a random variable technique is used in the model. A cumulative probability of the crack length at an arbitrary time, G(bar a, bar t), and that of the time when a crack reaches an arbitrary length, F(bar t, bar a), are obtained numerically by means of a Monte Carlo method. G(bar a, bar t), and F(bar t, bar a) are the probabilities for a single crack. However, multiple cracks generally initiate on the surface of a smooth specimen from the early stage of creep life to the final stage. Taking into account the multiple crack initiations, the actual crack length distribution observed on the surface of a specimen is predicted by the combination of probabilities for a single crack. The prediction shows a fairly good agreement with the experimental result for creep of 304 stainless steel at 923 K. The probability of creep life is obtained from an assumption that creep fracture takes place when the longest crack reaches a critical length. The observed and predicted scatter of the life is fairly small for the specimens tested.

Kitamura, Takayuki↗

DOE OSTI2022

Zoology of Multiple- Q Spin Textures in a Centrosymmetric Tetragonal Magnet with Itinerant Electrons

Magnetic skyrmion is a topologically stable particle-like swirling spin texture potentially suitable for high-density information bit, which was first observed in noncentrosymmetric magnets with Dzyaloshinskii–Moriya interaction. Recently, nanometric skyrmion has also been discovered in centrosymmetric rare-earth compounds, and the identification of their skyrmion formation mechanism and further search of nontrivial spin textures are highly demanded. Here, magnetic structures in a prototypical skyrmion-hosting centrosymmetric tetragonal magnet GdRu2Si2 is exhaustively studied by performing the resonant X-ray scattering experiments. A rich variety of double-Q magnetic structures, including the antiferroic order of meron(half-skyrmion)/anti-meron-like textures with fractional local topological charges are identified. The observed intricate magnetic phase diagram is successfully reproduced by the theoretical framework considering the four-spin interaction mediated by itinerant electrons and magnetic anisotropy. The present results will contribute to the better understanding of the novel skyrmion formation mechanism in this centrosymmetric rare-earth compound, and suggest that itinerant electrons can ubiquitously host a variety of unique multiple-Q spin orders in a simple crystal lattice system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

Attosecond X-Ray Core-Level Chronoscopy of Aromatic Molecules

Attosecond photoemission or photoionization delays are a unique probe of the structure and the electronic dynamics of matter. However, the spectral congestion of valence photoelectron spectra sets fundamental limits to the complexity of systems that can be studied, and the delocalization of valence electron wave functions blurs the spatial origin of the photoelectron wave packet. Using attosecond x-ray pulses from LCLS, we demonstrate the key advantages of measuring core-level delays: The photoelectron spectra remain atomlike, the measurements become element specific, and the observed scattering dynamics originate from a pointlike source when multicenter interference effects are negligible. We exploit these unique features to reveal the effects of changing functional groups (C-H vs N) and symmetry on attosecond scattering dynamics by measuring and calculating the photoionization delays between N−1⁢𝑠 and C−1⁢𝑠 core shells of a series of aromatic azabenzene molecules. Remarkably, the delays increase with the number of nitrogen atoms in the molecule and reveal multiple resonances. We identify two previously unknown mechanisms regulating the associated attosecond dynamics, namely the enhanced confinement of the trapped wave function with the replacement of C-H groups by N atoms and the decrease of the coupling strength among the photoemitted partial waves with increasing symmetry. This study demonstrates the unique opportunities opened by measurements of core-level photoionization delays for unraveling attosecond electron dynamics in complex matter.

Ji, Jia-Bao [Eidgenoessische Technische Hochschule↗

DOE OSTI2024

The SciDAC QuantOm Framework: A composable Workflow

As part of the Scientific Discovery through Advanced Computing (SciDAC) program, the Quantum Chromodynamics Nuclear Tomography (QuantOM) project aims to analyze data from Deep Inelastic Scattering (DIS) experiments conducted at Jefferson Lab and the upcoming Electron Ion Collider. The DIS data analysis is performed on an event-level by leveraging nuclear theory models and accounting for experimental conditions. In order to efficiently run multiple analyses under varying conditions, a composable workflow was designed where each section (theory, experiment, objective minimization, etc.) has its own dedicated module. The optimization, i.e. the fit of theory to experimental data is carried out by deep learning techniques, such as Generative Adversarial Networks (GANs) or Reinforcement Learning (RL). This presentation gives an overview of the current status of the workflow, highlights present and future challenges, and highlights possible extensions to other projects with similar requirements.

Lersch, Daniel↗

NASA NTRS1993

Atomic oxygen interaction at defect sights in protective coatings on polymers flown on LDEF

Although the Long Duration Exposure Facility (LDEF) has exposed materials with a fixed orientation relative to the ambient low-Earth-orbital environment, arrival of atomic oxygen is angularly distributed as a result of the atomic oxygen's high temperature Maxwellian velocity distribution and the LDEF's orbital inclination. Thus, atomic oxygen entering defects in protective coatings on polymeric surfaces can cause wider undercut cavities than the size of the defect in the protective coating. Because only a small fraction of atomic oxygen reacts upon first impact with most polymeric materials, secondary reactions with lower energy thermally accommodated atomic oxygen can occur. The secondary reactions of scattered and/or thermally accommodated atomic oxygen also contribute to widening the undercut cavity beneath the protective coating defect. As the undercut cavity enlarges, exposing more polymer, the probability of atomic oxygen reacting with underlying polymeric material increases because of multiple opportunities for reaction. Thus, the effective atomic oxygen erosion yield for atoms entering defects increases above that of the unprotected material. Based on the results of analytical modeling and computational modeling, aluminized Kapton multilayer insulation exposed to atomic oxygen on row 9 lost the entire externally exposed layer of polyimide Kapton, yet based on the results of this investigation, the bottom surface aluminum film must have remained in place, but crazed. Atomic oxygen undercutting at defect sites in protective coatings on graphite epoxy composites indicates that between 40 to 100 percent of the atomic oxygen thermally accommodates upon impact, and that the reaction probability of thermally accommodated atomic oxygen may range from 7.7 x 10(exp -6) to 2.1 x 10(exp -3), depending upon the degree of thermal accommodation upon each impact.

Banks, Bruce A.↗

NASA NTRS2003

Development of a High-Pressure Gaseous Burner for Calibrating Optical Diagnostic Techniques

In this work-in-progress report, we show the development of a unique high-pressure burner facility (up to 60 atm) that provides steady, reproducible premixed flames with high precision, while having the capability to use multiple fuel/oxidizer combinations. The highpressure facility has four optical access ports for applying different laser diagnostic techniques and will provide a standard reference flame for the development of a spectroscopic database in high-pressure/temperature conditions. Spontaneous Raman scattering (SRS) was the first diagnostic applied, and was used to successfully probe premixed hydrogen-air flames generated in the facility using a novel multi-jet micro-premixed array burner element. The SRS spectral data include contributions from H2, N2, O2, and H2O and were collected over a wide range of equivalence ratios ranging from 0.16 to 4.9 at an initial pressure of 10-atm via a spatially resolved point SRS measurement with a high-performance optical system. Temperatures in fuel-lean to stoichiometric conditions were determined from the ratio of the Stokes to anti-Stokes scattering of the Q-branch of N2, and those in fuel-rich conditions via the rotational temperature of H2. The SRS derived temperatures using both techniques were consistent and indicated that the flame temperature was approximately 500 K below that predicted by adiabatic equilibrium, indicating a large amount of heat-loss at the measurement zone. The integrated vibrational SRS signals show that SRS provides quantitative number density data in high-pressure H2-air flames.

Kojima, Jun↗

NASA NTRSDate not supplied

Feasibility of using Low-Cost COTS Sensors for Particulate Monitoring in Space Missions

Real-time measurement of particles suspended in the spacecraft cabin is of great importance to verify that maximum allowable dust concentrations are not exceeded. This is primarily to protect astronaut health, but also has implications for dust-sensitive equipment. Recently, there is growing interest in low-cost commercial off-the-shelf (COTS) particle sensors by air quality researchers for their ability to map concentrations of airborne particulate matter in various terrestrial settings. In addition to low cost (< $2,000), the compact size and minimal weight of these sensors make them a potential choice for space missions. The detection mechanism for these aerosol sensors is typically measurement of light scattered by particles as they flow through a sensing volume. The amount of scattered light for detection depends on the particle size, shape, density, and refractive index of the particle material. Ideally, particle instruments should be calibrated with reference instruments for each different type of aerosol measurement. In this study we review multiple parameters that may impact the performance of state-of-the-art low-cost aerosol sensors. Environmental factors such as temperature, relative humidity, low ambient pressure, radiation and charge environment, partial-gravity and microgravity can affect the accuracy of particle measurements. Characteristics of the dust aerosols including particle size distribution, aerosol composition, refractive index, morphology and concentration levels also affect the measurement accuracy. Finally, we look at these parameters and issues with respect to an example COTS low-cost aerosol sensor. Instrument performance specifications are evaluated, and experiments are performed to measure real-time concentrations of Arizona Road Dust (a terrestrial reference test dust) and lunar dust simulant in a laboratory chamber. Overall, this study provides insight for evaluating spacecraft particulate monitoring technologies and raises questions to be answered before incorporating low-cost COTS sensors in future space missions to dusty destinations.

lunar dust↗