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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Advancing AI-Driven Analysis in X-ray Absorption Spectroscopy: Spectral Domain Mapping and Universal Models

In recent years, rapid progress has been made in developing artificial intelligence (AI) and machine learning (ML) methods for X-ray absorption spectroscopy (XAS) analysis. Compared to traditional XAS analysis methods, AI/ML approaches offer dramatic improvements in efficiency and help eliminate human bias. To advance this field, we advocate an AI-driven XAS analysis pipeline that features several interconnected key building blocks: benchmarks, workflows, databases, and AI/ML models. Specifically, we present two case studies for XAS ML. In the first study, we demonstrate the importance of reconciling the discrepancies between simulation and experiment using spectral domain mapping (SDM). Our ML model, which is trained solely on simulated spectra, predicts an incorrect oxidation state trend for Ti atoms in a combinatorial zinc titanate film. After transforming the experimental spectra into a simulation-like representation using SDM, the same model successfully recovers the correct oxidation state trend. In the second study, we explore the development of universal XAS ML models that are trained on the entire periodic table, which enables them to leverage common trends across elements. Looking ahead, we envision that an AI-driven pipeline can unlock the potential of real-time XAS analysis to accelerate scientific discovery.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Resolving local structural motifs across the phase evolution of zinc titanates with computational x-ray absorption spectroscopy

Resolving the local structure motifs that characterize phase evolution as a function of composition is a key challenge in structure characterization of complex materials. Here, in this study, we combine first-principles simulations and x-ray absorption near-edge structures (XANES) analysis to gain insights into the structure evolution revealed by measurements across a combinatorial zinc titanate thin film, which was grown with smoothly varying composition over a wide range of the Ti:Zn ratio. Specifically, we propose a cluster blind-signal-separation (cBSS) method for XANES spectral analysis based on a library of the structures and spectra of representative local motifs. In addition to motifs from zinc titanate crystals, two types of Ti-defect models constructed in this study are key to the understanding of the structure characteristics in the Zn-rich region. The cBSS method makes use of both spectral clustering of the simulated site-XANES spectra library and the BSS procedure to construct high-fidelity spectral basis functions from an experimental spectral sequence. The method provides a rigorous measure of the spectral sensitivity and basis completeness. The results of the XANES analysis are corroborated with other experimental modalities, including x-ray diffraction and spectroscopic ellipsometry, to validate the cBSS method. The calculated motif weights resulting from fitting the XANES spectra with the cBSS basis probe the atomic structure characteristics of both crystalline and amorphous phases as a function of the Ti/Zn composition. The insights of the local structure motif evolution are pivotal to the understanding of the nonmonotonic trend in the optical gap, which may lead to potential applications through tuning the optical properties of zinc titanate. The workflow of the XANES spectral analysis developed in this work can be generalized to construct the structure-property relationship in a broad material space.

36 MATERIALS SCIENCE↗
NASA NTRS2006

Self-Consistent Model of Magnetospheric Ring Current and Propagating Electromagnetic Ion Cyclotron Waves: Waves in Multi Ion Magnetosphere - 1

The further development of a self-consistent theoretical model of interacting ring current ions and electromagnetic ion cyclotron waves [Khazanov et al., 2003] is presented. In order to adequately take into account the wave propagation and refraction in a multi-ion plasmasphere, we explicitly include the ray tracing equations in our previous self-consistent model and use the general form of the wave kinetic equation. This is a major new feature of the present model and, to the best of our knowledge, the ray tracing equations for the first time are explicitly employed on a global magnetospheric scale in order to self-consistently simulate spatial, temporal, and spectral evolutions of the ring current and electromagnetic ion cyclotron waves. To demonstrate the effects of EMIC wave propagation and refraction on the EMIC wave energy distributions and evolution we simulate the May 1998 storm. The main findings of our simulation can be summarized as follows. First, due to the density gradient at the plasmapause, the net wave refraction is suppressed, and He(+)-mode grows preferably at plasmapause. This result is in a total agreement with the previous ray tracing studies, and very clear observed in presented B-field spectrograms. Second, comparison the global wave distributions with the results from other ring current model [Kozyra et al., 1997] reveals that our model provides more intense and higher plasmapause organized distributions during the May, 1998 storm period. Finally, the found He(+)-mode energy distributions are not Gaussian distributions, and most important that wave energy can occupy not only the region of generation, i. e. the region of small wave normal angles, but the entire wave normal angle region and even only the region near 90 degrees. The latter is extremely crucial for energy transfer to thermal plasmaspheric electrons by resonant Landau damping, and subsequent downward heat transport and excitation of stable auroral red arcs.

Khazanov, G. V.↗
NASA NTRS1997

Development and Operation of a Material Identification and Discrimination Imaging Spectroradiometer

Many imaging applications require quantitative determination of a scene's spectral radiance. This paper describes a new system capable of real-time spectroradiometric imagery. Operating at a full-spectrum update rate of 30Hz, this imager is capable of collecting a 30 point spectrum from each of three imaging heads: the first operates from 400 nm to 950 nm, with a 2% bandwidth; the second operates from 1.5 micro-m to 5.5 micro-m with a 1.5% bandwidth; the third operates from 5 micro-m to 12 micro-m, also at a 1.5% bandwidth. Standard image format is 256 x 256, with 512 x 512 possible in the VIS/NIR head. Spectra of up to 256 points are available at proportionately lower frame rates. In order to make such a tremendous amount of data more manageable, internal processing electronics perform four important operations on the spectral imagery data in real-time. First, all data in the spatial/spectral cube of data is spectro-radiometrically calibrated as it is collected. Second, to allow the imager to simulate sensors with arbitrary spectral response, any set of three spectral response functions may be loaded into the imager including delta functions to allow single wavelength viewing; the instrument then evaluates the integral of the product of the scene spectral radiances and the response function. Third, more powerful exploitation of the gathered spectral radiances can be effected by application of various spectral-matched filtering algorithms to identify pixels whose relative spectral radiance distribution matches a sought-after spectral radiance distribution, allowing materials-based identification and discrimination. Fourth, the instrument allows determination of spectral reflectance, surface temperature, and spectral emissivity, also in real-time. The spectral imaging technique used in the instrument allows tailoring of the frame rate and/or the spectral bandwidth to suit the scene radiance levels, i.e., frame rate can be reduced, or bandwidth increased to improve SNR when viewing low radiance scenes. The unique challenges of design and calibration are described. Pixel readout rates of 160 MHz, for full frame readout rates of 1000 Hz (512 x 512 image) present the first challenge; processing rates of nearly 600 million integer operations per second for sensor emulation, or over 2 billion per second for matched filtering, present the second. Spatial and spectral calibration of 66,536 pixels (262,144 for the 512 x 512 version) and up to 1,000 spectral positions mandate novel decoupling methods to keep the required calibration memory to a reasonable size. Large radiometric dynamic range also requires care to maintain precision operation with minimum memory size.

Dombrowski, Mark↗
NASA NTRS2005

Higher-Order Spectral Analysis of a Nonlinear Pitch and Plunge Apparatus

Simulated aeroelastic responses of a nonlinear pitch and plunge apparatus are analyzed using various statistical signal processing techniques including higher-order spectral methods. A MATLAB version of the Nonlinear Aeroelastic Testbed Apparatus (NATA) at the Texas A&M University is used to generate various aeroelastic response data including limit cycle oscillations (LCO). Traditional and higher-order spectral (HOS) methods are applied to the simulated aeroelastic responses. Higher-order spectral methods are used to identify critical signatures that indicate the transition from linear to nonlinear (LCO) aeroelastic behavior.

Silva, Walter A.↗
DOE OSTI2022

On the Spectral Evolution of Hot White Dwarf Stars. II. Time-dependent Simulations of Element Transport in Evolving White Dwarfs with STELUM

White dwarf stars are subject to various element transport mechanisms that can cause their surface composition to change radically as they cool, a phenomenon known as spectral evolution. In this paper, we undertake a comprehensive theoretical investigation of the spectral evolution of white dwarfs. First, we introduce STELUM, a new implementation of the stellar evolutionary code developed at the Université de Montréal. We provide a thorough description of the physical content and numerical techniques of the code, covering the treatment of both stellar evolution and chemical transport. Then, we present two state-of-the-art numerical simulations of element transport in evolving white dwarfs. Atomic diffusion, convective mixing, and mass loss are considered simultaneously as time-dependent diffusive processes and are fully coupled to the cooling. We first model the PG 1159-DO-DB-DQ evolutionary channel: a helium-, carbon-, and oxygen-rich PG 1159 star transforms into a pure-helium DB white dwarf due to gravitational settling and then into a helium-dominated, carbon-polluted DQ white dwarf through convective dredge-up. We also compute for the first time the full DO-DA-DC evolutionary channel: a helium-rich DO white dwarf harboring residual hydrogen becomes a pure-hydrogen DA star through the float-up process and then a helium-dominated, hydrogen-bearing DC star due to convective mixing. We demonstrate that our results are in excellent agreement with available empirical constraints. In particular, our DO-DA-DC simulation perfectly reproduces the lower branch of the bifurcation observed in the Gaia color–magnitude diagram, which can therefore be interpreted as a signature of spectral evolution.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Gravitational waves from binary neutron star mergers with a spectral equation of state

In numerical simulations of binary neutron star systems, the equation of state of the dense neutron star matter is an important factor in determining both the physical realism and the numerical accuracy of the simulations. Some equations of state used in simulations are C 2 or smoother in the pressure/density relationship function, such as a polytropic equation of state, but may not have the flexibility to model stars or remnants of different masses while keeping their radii within known astrophysical constraints. Other equations of state, such as tabular or piece-wise polytropic, may be flexible enough to model additional physics and multiple stars' masses and radii within known constraints, but are not as smooth, resulting in additional numerical error. We will study in this paper a recently developed family of equation of state, using a spectral expansion with sufficient free parameters to allow for a larger flexibility than current polytropic equations of state, and with sufficient smoothness to reduce numerical errors compared to tabulated or piece-wise polytropic equations of state. We perform simulations at three mass ratios with a common chirp mass, using two distinct spectral equations of state, and at multiple numerical resolutions. We evaluate the gravitational waves produced from these simulations, comparing the phase error between resolutions and equations of state, as well as with respect to analytical models. From our simulations we estimate that the phase difference at merger for binaries with a dimensionless weighted tidal deformability difference greater than Δ$\tilde{Λ}$=55 can be captured by the SpEC code for these equations of state.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1967

Solar simulation studies Summary

Solar simulation - paint testing, planning for high altitude tests of spectral irradiance, pressure arc and vortex stabilized radiation systems, and thermal control coating tests

SOLAR SIMULATION↗
DOE OSTI2020

Initial full core SMR simulations with NekRS

This document describes the completion of a recent milestone of the ExaSMR program concerning "Full core simulations". The ExaSMR project is developing tools for coupling Monte Carlo (MC) radiation transport solvers to a computational fluid dynamics (CFD) solver. Work is based on the Shift MC, OpenMC MC, and Nek5000/NekRS CFD codes. As part of this milestone, a novel set of pin-resolved CFD full-core simulations have been performed for the first time. These simulations represent a significant increase in capability in what is now possible with CFD on pre-Exascale systems. The simulations have been performed with the spectral element solvers NekRS on the supercomputer Summit. Multiple simulations campaigns have been conducted: (1) LES simulations in bare bundle, (2) RANS simulations in bare bundles, (3) RANS simulations with momentum sources and (4) Conjugate heat transfer calculations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1983

A study of the temporal and spectral characteristics of gamma ray bursts

Gamma-ray burst data obtained from the ISEE-3 Gamma Ray Burst Spectrometer and the Solar Maximum Mission's Hard X-ray Burst Spectrometer (HXRBS) were analyzed to yield information on burst temporal and spectral characteristics. A Monte Carlo approach was used to simulate the HXRBS response to candidate spectral models. At energies above about 100 keV, the spectra are well fit by exponential forms. At lower energies, 30 keV to 60 keV, depressions below the model continua are apparent in some bursts. The depressions are not instrumental or data-reduction artifacts. The event selection criterion of the ISEE-3 experiment is based on the time to accumulate a present number of photons rather than the photon count per unit time and is consequently independent of event duration for a given burst intensity, unlike most conventional systems. As a result, a significantly greater percentage of fast, narrow events have been detected. The ratio of count rates from two ISEE-3 detectors indicates that bursts with durations or approx. one second have much softer spectra than longer bursts.

Norris, J.↗
NASA NTRS1996

Measuring the spectral emissivity of thermal protection materials during atmospheric reentry simulation

Hypersonic spacecraft reentering the earth's atmosphere encounter extreme heat due to atmospheric friction. Thermal Protection System (TPS) materials shield the craft from this searing heat, which can reach temperatures of 2900 F. Various thermophysical and optical properties of TPS materials are tested at the Johnson Space Center Atmospheric Reentry Materials and Structures Evaluation Facility, which has the capability to simulate critical environmental conditions associated with entry into the earth's atmosphere. Emissivity is an optical property that determines how well a material will reradiate incident heat back into the atmosphere upon reentry, thus protecting the spacecraft from the intense frictional heat. This report describes a method of measuring TPS emissivities using the SR5000 Scanning Spectroradiometer, and includes system characteristics, sample data, and operational procedures developed for arc-jet applications.

Marble, Elizabeth↗
DOE OSTI2025

Characterizing secondary neutrons at BLIP for isotope production applications

Fast secondary neutrons created at the Brookhaven Linac Isotope Producer (BLIP) facility following proton irradiation were characterized by the foil activation technique and compared with FLUKA Monte Carlo simulations. The FLUKA-simulated neutron flux was spectrally adjusted following the maximum entropy formalism using the International Reactor Dosimetry and Fusion File (IRDFF-II), with predictions agreeing with experimental measurements to within 9 % following the adjustment procedure. Here, a multitude of degrader configurations were simulated to assess the feasibility of improving the fast (E n > 20 MeV) secondary neutron yield at the proposed neutron target position (“N-slot”). A configuration where the N-slot is closest to the proton degrader produced the highest fast neutron yield, with tungsten degraders achieving the best performance. Assuming the optimized target-degrader configuration proposed in this work, we discuss potential isotope production opportunities with secondary neutrons. In most cases the yields are in the order of several mCi.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2020

Soft x-ray spectrum unfold of K-edge filtered x-ray diode arrays using cubic splines

Cubic spline interpolation is able to recover temporally and spectrally resolved soft x-ray flux from an array of K-edge filtered x-ray diodes without the need for a priori assumptions about the spectrum or the geometry of the emitting volume. The mathematics of the cubic spline interpolation is discussed in detail. The analytic nature of the cubic spline solution allows for analytical error propagation, and the method of calculating the error for radiation temperature, spectral power, and confidence intervals of the unfolded spectrally resolved flux is explained. An unfold of a blackbody model demonstrates the accuracy of the cubic spline unfold. Tests of cubic spline performance using spectrally convolved detailed atomic model simulation results have been performed to measure the method's ability to conserve spectral power to within a factor of 2 or better in line-dominated regimes. The unfold is also demonstrated to work when information from the x-ray diode array is limited due to high signal-to-noise ratios or lack of signal due to over-attenuation or over-filtration of the x-ray diode signal. Here, the robustness of the unfold with respect to background subtraction and raw signal processing, signal alignment between diode traces, limited signal information, and initial conditions is discussed. Results from an example analysis of a halfraum drive are presented to demonstrate the capabilities of the unfold in comparison with previously established methods.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Hybrid simulations of sub-cyclotron compressional and global Alfvén eigenmode stability in spherical tokamaks

A comprehensive numerical study has been conducted in order to investigate the stability of beam-driven, sub-cyclotron-frequency compressional Alfvén eigenmodes (CAEs) and global Alfvén eigenmodes (GAEs) in low-aspect-ratio plasmas for a wide range of beam parameters. The presence of CAEs and GAEs has previously been linked to anomalous electron temperature profile flattening at high beam powers in NSTX experiments, prompting a further examination of the conditions necessary for their excitation. Linear simulations have been performed with the hybrid MHD–kinetic initial value code HYM in order to capture the general Doppler-shifted cyclotron resonance that drives the modes. Additionally, three distinct types of modes were found in the simulations—co-CAEs, cntr-GAEs, and co-GAEs—with differing spectral and stability properties. The simulations revealed that unstable GAEs are more ubiquitous than unstable CAEs, which is consistent with experimental observations, as they are excited at lower beam energies and generally have larger growth rates. Local analytic theory is used to explain key features of the simulation results, including the preferential excitation of different modes based on beam injection geometry and the growth rate dependence on the beam injection velocity, critical velocity, and degree of velocity space anisotropy. The background damping rate is inferred from the simulations and analytically estimated for relevant sources absent from the simulation model, indicating that co-CAEs are closer to marginal stability than modes driven by the cyclotron resonances.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Hybrid simulations of sub-cyclotron compressional and global Alfven Eigenmode stability in spherical tokamaks

A comprehensive numerical study has been conducted in order to investigate the stability of beam-driven, sub-cyclotron frequency compressional (CAE) and global (GAE) Alfven Eigenmodes in low aspect ratio plasmas for a wide range of beam parameters. The presence of CAEs and GAEs has previously been linked to anomalous electron temperature profile flattening at high beam power in NSTX experiments, prompting further examination of the conditions for their excitation. Linear simulations are performed with the hybrid MHD-kinetic initial value code HYM in order to capture the general Doppler-shifted cyclotron resonance that drives the modes. Three distinct types of modes are found in simulations -- co-CAEs, cntr-GAEs, and co-GAEs -- with differing spectral and stability properties. The simulations reveal that unstable GAEs are more ubiquitous than unstable CAEs, consistent with experimental observations, as they are excited at lower beam energies and generally have larger growth rates. Local analytic theory is used to explain key features of the simulation results, including the preferential excitation of different modes based on beam injection geometry and the growth rate dependence on the beam injection velocity, critical velocity, and degree of velocity space anisotropy. The background damping rate is inferred from simulations and estimated analytically for relevant sources not present in the simulation model, indicating that co-CAEs are closer to marginal stability than modes driven by the cyclotron resonances.

Compressional Alfven Eigenmodes↗
NASA NTRS1991

Investigation of soil influences in AVHRR red and near-infrared vegetation index imagery

The effects of soil optical properties on vegetation index imagery are analyzed with ground-based spectral measurements and both simulated and actual AVHRR data from the NOAA satellites. Soil effects on vegetation indices were divided into primary variations associated with the brightness of bare soils, secondary variations attributed to 'color' differences among bare soils, and soil-vegetation spectral mixing. Primary variations were attributed to shifts in the soil line owing to atmosphere or soil composition. Secondary soil variance was responsible for the Saharan desert 'artefact' areas of increased vegetation index response in AVHRR imagery.

Huete, A. R.↗
NASA NTRS2008

Simulation of Ground Winds Time Series

A simulation process has been developed for generation of the longitudinal and lateral components of ground wind atmospheric turbulence as a function of mean wind speed, elevation, temporal frequency range and distance between locations. The distance between locations influences the spectral coherence between the simulated series at adjacent locations. Short distances reduce correlation only at high frequencies; as distances increase correlation is reduced over a wider range of frequencies. The choice of values for the constants d1 and d3 in the PSD model is the subject of work in progress. An improved knowledge of the values for zO as a function of wind direction at the ARES-1 launch pads is necessary for definition of d1. Results of other studies at other locations may be helpful as summarized in Fichtl's recent correspondence. Ideally, further research is needed based on measurements of ground wind turbulence with high resolution anemometers at a number of altitudes at a new KSC tower located closer to the ARES-1 launch pad .The proposed research would be based on turbulence measurements that may be influenced by surface terrain roughness that may be significantly different from roughness prior to 1970 in Fichtl's measurements. Significant improvements in instrumentation, data storage end processing will greatly enhance the capability to model ground wind profiles and ground wind turbulence.

Adelfang, S. I.↗