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DOE OSTI2025

Interpretable machine learning models classify minerals via spectroscopy

Developing methods to identify mineral species confidently and rapidly from Raman spectral analysis is critical to numerous fields. Traditionally, analysis relies on pattern matching the Raman spectrum of an unknown dataset with a supporting library of well-characterized spectral data, which may prove difficult for environmental samples that are poorly crystalline or phase mixtures. Here, we developed interpretable machine learning models that can classify uranium minerals by secondary oxyanion chemistry and other physicochemical properties based solely on Raman spectra. This new ML method produces a mineral profile of physical and chemical properties for an unknown sample and can rapidly classify or identify unknown minerals from Raman data, without the need for an exact pattern match in a spectral library. Training models are validated by 1. Strong correlation of high confidence model regions with published spectroscopic assignments and 2. Correct classification of a mineral not present in training data. Training data are from the Compendium of Uranium Raman and Infrared Experimental Spectra and available crystallographic information files within the open-source Smart Spectral Matching scientific framework. Physically meaningful classifier models can rapidly identify key structural and chemical information about unknown uranium minerals and the overall methodology is broadly applicable for mineral phases.

Machine learning↗

DOE OSTI2020

Local and global approaches to treat the torsional barriers of 4-methylacetophenone using microwave spectroscopy

The Fourier transform microwave spectrum of 4-methylacetophenone recorded from 8 GHz to 18 GHz under jet-cooled conditions has revealed large tunneling splittings arising from a low barrier to internal rotation of the ring methyl group and small splittings from a high torsional barrier of the acetyl methyl group. The large splittings are especially challenging to model, while the small splittings are difficult to analyze due to the resolution limit of 120 kHz. The combination of two methyl groups undergoing internal rotations caused each rotational transition to split into five torsional species, which were resolved and fitted using a modified version of the XIAM code and the newly devel- oped ntop code to a root-mean-square deviation close to measurement accuracy, providing an estimate of the V 3 potential barriers of about 22 cm -1 and 584–588 cm -1 for the ring and the acetyl methyl groups, respectively. The assignment was aided by separately fitting the five torsional species using odd-power order operators. Only one conformer in which all heavy atoms are located on a symmetry plane could be identified in the spectrum, in agreement with results from conformation analysis using quantum chemical calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Time–connectivity superposition and the gel/glass duality of weak colloidal gels

Colloidal gels result from the aggregation of Brownian particles suspended in a solvent. Gelation is induced by attractive interactions between individual particles that drive the formation of clusters, which in turn aggregate to form a space-spanning structure. We study this process in aluminosilicate colloidal gels through time-resolved structural and mechanical spectroscopy. Using the time–connectivity superposition principle a series of rapidly acquired linear viscoelastic spectra, measured throughout the gelation process by applying an exponential chirp protocol, are rescaled onto a universal master curve that spans over eight orders of magnitude in reduced frequency. This analysis reveals that the underlying relaxation time spectrum of the colloidal gel is symmetric in time with power-law tails characterized by a single exponent that is set at the gel point. The microstructural mechanical network has a dual character; at short length scales and fast times it appears glassy, whereas at longer times and larger scales it is gel-like. These results can be captured by a simple three-parameter constitutive model and demonstrate that the microstructure of a mature colloidal gel bears the residual skeleton of the original sample-spanning network that is created at the gel point. Our conclusions are confirmed by applying the same technique to another well-known colloidal gel system composed of attractive silica nanoparticles. The results illustrate the power of the time–connectivity superposition principle for this class of soft glassy materials and provide a compact description for the dichotomous viscoelastic nature of weak colloidal gels.

36 MATERIALS SCIENCE↗

DOE OSTI2020

From synchrotrons for XFELs: the soft x-ray near-edge spectrum of the ESCA molecule

A predictive understanding of soft x-ray near-edge absorption spectra of small molecules is an enduring theoretical challenge and of current interest for x-ray probes of molecular dynamics. We report the experimental absorption spectrum for the electron spectroscopy for chemical analysis (ESCA) molecule (ethyl trifluoroacetate) near the carbon 1s absorption edge between 285-300 eV. Furthermore, the ESCA molecule with four chemically distinct carbon sites has previously served as a theoretical benchmark for photoelectron spectra and now for photoabsorption spectra. We report a simple edge-specific approach for systematically expanding standard basis sets to properly describe diffuse Rydberg orbitals and the importance of triple excitations in equation-of-motion coupled-cluster calculations of the energy interval between valence and Rydberg excitations.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2025

An analysis of parameter compression and Full-Modeling techniques with Velocileptors for DESI 2024 and beyond

In anticipation of forthcoming data releases of current and future spectroscopic surveys, we present the validation tests and analysis of systematic effects within velocileptors modeling pipeline when fitting mock data from the AbacusSummit N-body simulations. We compare the constraints obtained from parameter compression methods to the direct fitting (Full-Modeling) approaches of modeling the galaxy power spectra, and show that the ShapeFit extension to the traditional template method is consistent with the Full-Modeling method within the standard ΛCDM parameter space. We show the dependence on scale cuts when fitting the different redshift bins using the ShapeFit and Full-Modeling methods. We test the ability to jointly fit data from multiple redshift bins as well as joint analysis of the pre-reconstruction power spectrum with the post-reconstruction BAO correlation function signal. We further demonstrate the behavior of the model when opening up the parameter space beyond ΛCDM and also when combining likelihoods with external datasets, namely the Planck CMB priors. Finally, we describe different parametrization options for the galaxy bias, counterterm, and stochastic parameters, and employ the halo model in order to physically motivate suitable priors that are necessary to ensure the stability of the perturbation theory.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Cosmological constraints using Minkowski functionals from the first year data of the Hyper Suprime-Cam

We use Minkowski functionals to analyse weak lensing convergence maps from the first-year data release of the Subaru Hyper Suprime-Cam (HSC-Y1) survey. Minkowski functionals provide a description of the morphological properties of a field, capturing the non-Gaussian features of the Universe matter-density distribution. Using simulated catalogues that reproduce survey conditions and encode cosmological information, we emulate Minkowski functionals predictions across a range of cosmological parameters to derive the best-fit from the data. By applying multiple scales cuts, we rigorously mitigate systematic effects, including baryonic feedback and intrinsic alignments. From the analysis, combining constraints of the angular power spectrum and Minkowski functionals, we obtain S8≡σ8Ωm/0.3=0.808−0.046+0.033 and Ωm=0.293−0.043+0.157⁠. These results represent a 40 per cent improvement on the S8 constraints compared to using power spectrum only. Minkowski functionals results are consistent with other two-point, and higher order statistics constraints using the same data, being in agreement with CMB results from the Planck S8 measurements. Our study demonstrates the power of Minkowski functionals beyond two-point statistics to constrain and break the degeneracy between Ωm and σ8⁠.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Low-energy cross-section measurement of the B 10 ( α , n ) N 13 reaction and its impact on neutron production in first-generation stars

Nucleosynthesis in the first generation of massive stars offers a unique setting to explore the creation of the first heavier nuclei in an environment free of impurities from earlier stellar generations. In later generations of massive stars, hydrogen burning occurs predominantly through the CNO cycles, but without the carbon, nitrogen, and oxygen to catalyze the reaction sequence, first stars would have to rely on the inefficient pp chains for their energy production. Observations of second and third generation stars show pronounced abundances of carbon and oxygen isotopes, which suggests a rapid conversion of the primordial abundances to heavier elements. While the triple-alpha-process primarily facilitates this conversion, there are alternative reaction sequences, such as 2 H(α,γ) 6 Li(α,γ) 10 B(α,n) 13 N, that may play a significant role. To study such alternate reaction pathways for production of carbon and heavier nuclei, a number of new measurements are needed. In this work, new measurements are reported for the 10 B(α,n) 13 N reaction, extending the cross section down to 575 keV incident α-particle energy. The measurements were made using a state-of-the-art deuterated liquid scintillator and a spectrum unfolding technique. An R-matrix analysis was performed in order to facilitate a comparison of the underlying nuclear structure with the reaction measurements. An unexpected upturn is observed in the low-energy S factor that indicates the presence of a new low-energy resonance. Finally, a revised reaction rate is determined that takes into account the present data as well as other previous measurements from the literature that were previously neglected.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2020

Electron energy loss spectra from silica glass optical fibers

To investigate the possible structural differences between silica glass fibers and bulk silica glasses, electron energy loss spectroscopy (EELS) has been used to study the short-range and medium-range structures of both forms of silica glasses. The short-range structure of silica glass, such as the coordination and symmetry, was investigated by the energy loss near edge structure (ELNES) of Si L 2,3 -edges. Furthermore, the ordering structure in the medium-range was analyzed by the exponential optical absorption edge also known as the Urbach edge of the glasses. The optical absorption data were obtained from the low energy loss spectrum of EELS through Kramers-Kronig analysis. The results show that silica fiber has the same short-range structure as the bulk specimen, but is significantly more disordered than the bulk glasses.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Noble-Lab/crema

Confidence Estimation for Mass Spectrometry Proteomics. Crema is an open-source Python tool that estimates the false discovery rate (FDR) of a set of peptide-spectrum matches that result from proteomics data analysis. Crema implements standard FDR estimation methods that are widely used within the field. This package is meant to be simple, easy to use, stand-along, and easy to maintain.

See, Donavan↗

DOE OSTI2022

Balrog

SAND2022-12602 O Balrog uses mathematical methods to calculate spectral line shapes in high-energy-density plasmas. Line shapes are a result of atomic perturbations by their surrounding plasmas, and this model captures much of the physics and generates model spectrum that can be used in data analysis and as an input for other models. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Gomez, Thomas↗

DOE OSTI2026

Optical suppression of defect-related photoluminescence in GeSn

Reports of photoluminescence from GeSn grown on Ge substrates by molecular beam epitaxy have been limited. We find that one limiting factor to observing photoluminescence is due to localized defect states marked by photoluminescence at 2400 nm and originating from the Ge substrate and buffer layer. In this study, we report on an optical study utilizing doped Ge(001) substrates to effectively suppress defect-related photoluminescence in GeSn layers by filling localized defect trap states. For this experiment, a GeSn layer with Sn content up to 10.5 ± 0.5% was grown on a doped Ge(001) substrate. Analysis of the physics of the photoluminescence spectrum collected from the GeSn thin film shows an emission at the expected wavelength of 2300 nm for 10.5 ± 0.5% Sn content and the absence of the typically observed defect-related signal at 2400 nm. This understanding is further confirmed using short-pulse optical excitation of the GeSn grown on undoped Ge substrates.

Chemical vapor deposition↗

DOE OSTI2024

Boiling-Water Reactor Testing Capability in the Advanced Test Reactor

I-Loop is an irradiation facility that is currently being installed at the Advanced Test Reactor. It is a two-loop test facility capable of performing Light Water Reactor (LWR) irradiations in prototypic coolant conditions. The two loops are being installed to be capable of both Boiling Water Reactor (BWR) and Pressurized Water Reactor (PWR) pressure, temperature, and chemistry environments. Each loop is nominally dedicated as a BWR or PWR for simplicity of operations. In-reactor water loop testing that an I-Loop provides is key to the deployment of new accident tolerant fuel technologies and other advanced LWR fuel concepts. Currently, pressurized water loops are the only testing facilities available to test BWR fuel concepts. Their test environments are non-prototypic at higher pressure/temperature and at single-phase fluid flow conditions. This void in the LWR test bed capabilities is one that the I-Loop is uniquely situated to provide. This report discusses the mechanical design, thermal hydraulic calculations, and neutronic calculations of a proposed standard experiment of accident tolerant BWR fuel concepts. Mechanical design examines the geometry and features of the main components. Thermal hydraulic calculations examine the modeling and results of the two-phase flow options available. Lastly, neutronic calculations examine the Monte Carlo analysis of enrichment, heat rates, and flux spectrum.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2021

The Hubble PanCET Program: A Metal-rich Atmosphere for the Inflated Hot Jupiter HAT-P-41b

We present a comprehensive analysis of the 0.3–5 μm transit spectrum for the inflated hot Jupiter HAT-P-41b. The planet was observed in transit with Hubble STIS and WFC3 as part of the Hubble Panchromatic Comparative Exoplanet Treasury (PanCET) program, and we combine those data with warm Spitzer transit observations. We extract transit depths from each of the data sets, presenting the STIS transit spectrum (0.29–0.93 μm) for the first time. We retrieve the transit spectrum both with a free-chemistry retrieval suite (AURA) and a complementary chemical equilibrium retrieval suite (PLATON) to constrain the atmospheric properties at the day–night terminator. Both methods provide an excellent fit to the observed spectrum. Both AURA and PLATON retrieve a metal-rich atmosphere for almost all model assumptions (most likely O/H ratio of log{sub 10}Z/Z{sub ⊙}=1.46{sub −0.68}{sup +0.53} and log{sub 10}Z/Z{sub ⊙}=2.33{sub −0.25}{sup +0.23}, respectively); this is driven by a 4.9σ detection of H{sub 2}O as well as evidence of gas absorption in the optical (>2.7σ detection) due to Na, AlO, and/or VO/TiO, though no individual species is strongly detected. Both retrievals determine the transit spectrum to be consistent with a clear atmosphere, with no evidence of haze or high-altitude clouds. Interior modeling constraints on the maximum atmospheric metallicity (log{sub 10}Z/Z{sub ⊙}<1.7) favor the AURA results. The inferred elemental oxygen abundance suggests that HAT-P-41b has one of the most metal-rich atmospheres of any hot Jupiters known to date. Overall, the inferred high metallicity and high inflation make HAT-P-41b an interesting test case for planet formation theories.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

HD 143811 AB b: A Directly Imaged Planet Orbiting a Spectroscopic Binary in Sco-Cen

We present confirmation of HD 143811 AB b, a substellar companion to spectroscopic binary HD 143811 AB through direct imaging with the Gemini Planet Imager (GPI) and Keck NIRC2. HD 143811 AB was observed as a part of the GPI Exoplanet Survey in 2016 and 2019 and is a member of the Sco-Cen star formation region. The exoplanet is detected ∼430 mas from the host star by GPI. With two GPI epochs and one from Keck/NIRC2 in 2022, we confirm through common proper motion analysis that the object is bound to its host star. We derive an orbit with a semimajor axis of $64^{+32}_{-14}$ au and eccentricity $0.23^{+0.24}_{-0.16}$. Spectral analysis of the GPI H-band spectrum and NIRC2 L′ photometry provides additional proof that this object is a substellar companion. We compare the spectrum of HD 143811 AB b to PHOENIX stellar models and Exo-Radioactive-Convective Equilibrium Model (REM) exoplanet atmosphere models and find that Exo-REM models provide the best fits to the data. From the Exo-REM models, we derive an effective temperature of $1042^{+178}_{-132}$ K for the planet and translate the derived luminosity of the planet to a mass of 5.6 ± 1.1 M Jup assuming hot-start evolutionary models. HD 143811 AB b is the first directly imaged planet around a binary that is not on an ultrawide orbit. Future characterization of this object will shed light on the formation of planets around binary star systems.

Astronomy and AstroPhysics↗

NASA NTRS1970

High-resolution spectral analysis

Analyzer extends the range and resolution of a digital spectrum analyzer without placing stringent stability requirements on the sampling rate. It compares an unknown signal with a stable frequency standard.

Gillmore, W. F., Jr.↗

NASA NTRS1972

Hybrid carrier and modulation tracking loops.

The tracking loops presented herein exploit the coherency of the observed data sidebands at the carrier frequency for improvements in phase-coherent tracking, telemetry, and command system performance. The loop is motivated by one aspect of generalized harmonic analysis, viz., the so-called cross spectrum. The basic idea of the loop centers around using the power in the composite received signal (sidebands including cross-modulation components) to enhance the signal-to-noise ratio in the carrier tracking loop, thereby reducing the noisy reference loss and ultimately the subcarrier reference jitter, the symbol sync jitter, and the error probability of the data detector. The modulation from the extracted sidebands is removed in such a way that the coherence power in the data sidebands can be used for tracking at the carrier frequency.

Lindsey, W. C.↗

NASA NTRS1973

Marshall system for aerospace system simulation (MARSYAS), user's manual

The capabilities of the Marshall system for aerospace system simulation (MARSYAS) and how to use it are described. MARSYAS is a software system that allows easy setup and control of the simulation of the dynamics of large physical systems on a digital computer. The physical systems are modeled in the form of block diagrams or equations. The blocks can have multiple inputs and multiple outputs, and they can be nested to form hierarchies. The block diagrams can contain transfer functions, nonlinear and logical functions, equations, analog computer elements and FORTRAN programs. The input format of the equations can be combinations of nonlinear, time-varying differential equations and algebraic equations in their original format. MARSYAS could also serve as a storage and retrieval system for models as a basis for a model configuration control system on a central time-shared computer. The outputs of the simulation system can be not only time-responses but also other analysis data such as frequency response, power spectrum and stability parameters. The MARSYAS translator is written in FORTRAN running on the Univac 1108 computer under the EXEC 8 operating system.

Ventre, A.↗

NASA NTRS1973

Analyses of the gamma-ray pulse-height spectra from the lunar surface

The method of inferring photon spectra from an analysis of the measured pulse-height spectrum is considered along with the spectrum shape and its variation energy. The case is examined where photoelastic absorption predominates, and Compton scattering and pair production are negligible. The analytic method for obtaining the elemental composition from the observed lunar surface spectrum is described, and theoretical and calculated weight fraction fluxes for average lunar composition are tabulated.

Trombka, J. I.↗