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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Laser Spectroscopy of Exotic Atoms and Molecules Containing Octupole-Deformed Nuclei

This project investigated the nuclear, atomic, and molecular structure of exotic atoms and molecules containing actinide isotopes. These short-lived radioactive systems are challenging to produce and study in the laboratory, yet they offer unique opportunities for fundamental science. These nuclei are predicted to exhibit pear-shaped (octupole) deformation, a rare collective nuclear behavior that dramatically enhances their sensitivity to fundamental physics phenomena such as time-reversal- and parity-violating effects. Such enhancements make them ideal probes for exploring open questions in our understanding of the universe such as the origin of the matter–antimatter asymmetry of the universe. To realize these measurements, the project led the development of a new laser spectroscopy experiment at MIT, and later commissioned at the Facility for Rare Isotope Beams (FRIB) at Michigan State University: the Resonance Ionization Spectroscopy Experiment (RISE). RISE combines the spectroscopic precision of collinear laser spectroscopy with the sensitivity of particle-detection techniques, enabling measurements of rare isotopes produced at rates as low as a few ions per second. The beamline was designed, built, and installed, and was successfully commissioned at FRIB during the grant period. RISE is now a permanent capability of the FRIB facility, and has produced several results on the study of rare atoms and molecules for nuclear structure and fundamental symmetries. In parallel with the FRIB program, the project contributed to the first precision laser-spectroscopy measurements of short-lived radioactive molecules. Working with international collaborators at CERN's ISOLDE facility, the team conducted pioneering experiments on radium monofluoride (RaF) and actinium monofluoride (AcF). The results from this work have been published in major journals of science, including Nature, Science, Nature Physics, Nature Communications, and Physical Review Letters. These findings have guided future experiments on the laser cooling of radioactive molecules, opening a new platform for precision tests of fundamental symmetries.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2025

In situ Monitoring of Lanthanide Reactions with Oxide Species via Combined Absorption Spectroscopy and Electrochemical Methods

Molten salts for engineering scale applications of spent nuclear fuel pyrochemical processing will inevitably have some level of oxygen impurities which can form insoluble oxide and oxychloride species with fission products. This work demonstrates real-time concentration monitoring of two lanthanide (Ln3+) fission products, Nd3+ and Pr3+, and their reactions with oxygen (O2-) impurities to form insoluble products in LiCl-NaCl-KCl eutectic salt. Combined absorption spectroscopy and electrochemical testing were used to track lanthanide concentrations. O2- impurity levels were controlled by adding Li2O to lanthanide-salt solutions. After the introduction of O2- impurities, Ln3+ concentrations were monitored via time-resolved absorption spectroscopy. Concentrations of both Ln3+ species in solution decreased with time as insoluble products formed. The initial impurity concentration controlled whether insoluble products were predominantly oxychlorides or mixtures of oxychlorides and oxides. However, absorption spectroscopy is limited for weakly absorbing species, such as Pr3+, and under conditions of high impurity concentrations where solutions can be turbid. To circumvent this limitation, the concentrations of Pr3+ were monitored with square wave voltammetry (SWV). Reaction rates and extent of Pr3+ removal from solution as monitored by SWV agreed closely with results found from spectroscopic monitoring. This demonstrates that simultaneous electrochemical testing complements the capabilities of absorption spectroscopy to monitor reactions of fission products in molten salts.

absorption spectroscopy↗
DOE OSTI2025

Broadband Fourier-Transform Optical Photothermal Infrared Spectroscopy and Imaging

Infrared (IR) spectroscopy is a powerful method for mapping chemical heterogeneity on the microscale. Synchrotron IR radiation uniquely provides a high brightness and broad bandwidth to further extend the capabilities of IR spectroscopic imaging. However, the diffraction-limited spatial resolution of IR spectroscopy is insufficient for studies requiring submicrometer spatial differentiation. Optical photothermal IR (O-PTIR) microscopy is a powerful, emerging method that overcomes the IR diffraction limit in IR hyperspectral imaging by employing a modulated IR beam and a visible probe laser beam to detect local temperature-induced modulation at the visible diffraction limit. In this work, we extend the spectral range of photothermal infrared measurements by incorporating a synchrotron IR source, demonstrating a combined synchrotron-based O-PTIR modality that enables high spatial resolution far-field chemical imaging spanning the entire mid-IR range. Both optical- and fluorescence-detected photothermal modalities were performed using a step-scan interferometer, demonstrating improved spectral range (541-4000 cm-1) when compared to optical photothermal microscopy with commercial laser sources (800-1800 cm-1 for this particular source) and improved spatial resolution, when compared to synchrotron microspectroscopy measurements. Following these initial validation studies, synchrotron Fourier-transform fluorescence-detected photothermal IR spectroscopy in combination with synchrotron microspectroscopy measurements was used to differentiate cells in mouse brain tissue sections, which requires submicron spatial resolutions beyond those accessible by IR spectroscopy alone.

Razumtcev, Aleksandr↗
DOE OSTI2025

Laser-based conversion electron Mössbauer spectroscopy of 229 ThO 2

The exceptionally low-energy 229 Th nuclear isomeric state is expected to provide several new and powerful applications, including the construction of a robust and portable solid-state nuclear clock, perhaps contributing to a redefinition of the second, exploration of nuclear superradiance and tests of fundamental physics. Further, analogous to the capabilities of traditional Mössbauer spectroscopy, the sensitivity of the nucleus to its environment can be used to realize laser Mössbauer spectroscopy and, with it, new types of strain and temperature sensors and a new probe of the solid-state environment, all with excellent sensitivity. However, current models for examining the nuclear transition in a solid require the use of a high-bandgap, vacuum ultraviolet (VUV) transmissive host, severely limiting the applicability of these techniques. Here we report the first, to the authors’ knowledge, demonstration of laser-induced conversion electron Mössbauer spectroscopy (CEMS) of the 229 Th isomer in a thin ThO 2 sample whose bandgap (approximately 6 eV) is considerably smaller than the nuclear isomeric state energy (8.4 eV). Unlike fluorescence spectroscopy of the 229 Th isomeric transition, this technique is compatible with materials whose bandgap is less than the nuclear transition energy, opening a wider class of systems to study and the potential of a conversion-electron-based nuclear clock.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Fungal elemental profiling unleashed through rapid laser-induced breakdown spectroscopy (LIBS)

ABSTRACT Elemental profiling of fungal species as a phenotyping tool is an understudied topic and is typically performed to examine plant tissue or non-biological materials. Traditional analytical techniques such as inductively coupled plasma–optical emission spectroscopy (ICP-OES) and inductively coupled plasma–mass spectrometry (ICP-MS) have been used to identify elemental profiles of fungi; however, these techniques can be cumbersome due to the difficulty of preparing samples. Additionally, the instruments used for these techniques can be expensive to procure and operate. Laser-induced breakdown spectroscopy (LIBS) is an alternative elemental analytical technique—one that is sensitive across the periodic table, easy to use on various sample types, and is cost-effective in both procurement and operation. LIBS has not been used on axenic filamentous fungal isolates grown in substrate media. In this work, as a proof of concept, we used LIBS on two genetically distinct fungal species grown on a nutrient-rich and nutrient-poor substrate media to determine whether robust elemental profiles can be detected and whether differences between the fungal isolates can be identified. Our results demonstrate a distinct correlation between fungal species and their elemental profile, regardless of the substrate media, as the same strains shared a similar uptake of carbon, zinc, phosphorus, manganese, and magnesium, which could play a vital role in their survival and propagation. Independently, each fungal species exhibited a unique elemental profile. This work demonstrates a unique and valuable approach to rapidly phenotype fungi through optical spectroscopy, and this approach can be critical in understanding these fungi's behavior and interactions with the environment. IMPORTANCE Historically, ionomics, the elemental profiling of an organism or materials, has been used to understand the elemental composition in waste materials to identify and recycle heavy metals or rare earth elements, identify the soil composition in space exploration on the moon or Mars, or understand human disorders or disease. To our knowledge, ionomic profiling of microbes, particularly fungi, has not been investigated to answer applied and fundamental biological questions. The reason is that current ionomic analytical techniques can be laborious in sample preparation, fail to measure all potential elements accurately, are cost-prohibitive, or provide inconsistent results across replications. In our previous efforts, we explored whether laser-induced breakdown spectroscopy (LIBS) could be used in determining the elemental profiles of poplar tissue, which was successful. In this proof-of-concept endeavor, we undertook a transdisciplinary effort between applied and fundamental mycology and elemental analytical techniques to address the biological question of how LIBS can used for fungi grown axenically in a nutrient-rich and nutrient-poor environment.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

time-resolved spectroscopy fit (trspecfit) v0.01

Analyze 2D time- and energy-resolved data, such as from a pump-probe spectroscopy experiment. User can select and input different peak shapes/ functions and background types to first fit a ground state/ unperturbed spectrum. This would be similar to how standard spectroscopy data is fit. Subsequently, to describe the time domain, users can choose functions that describe the temporal dynamics of one or more spectral features, such as a peak amplitude, peak position, etc. These time dynamics functions can be added or convoluted (e.g. describing an instrument response function) with each other. Functionality to integrate implicit variables leading to distributions of certain parameters/ functions is in development. Alternatively, 2D data can be analyzed one time step at a time to get an idea of the time dynamics of the system before deploying the global 2D fit described above. Typically people write custom software for this purpose. During my PhD I've seen five internal LBL and external researchers write one-off code in different languages to analyze time- and energy-resolved spectra. While this was specifically was for a laser pump - X-ray probe spectroscopy experiment, I'm trying to write a general package for the time-resolved spectroscopy community.

Mahl, Johannes [Lawrence Berkeley National Laborat↗
NASA NTRS1979

X-ray pulsar spectroscopy - Observational prospects

Three experimental concepts have been suggested to advance the study of X-ray pulsar spectroscopy. They are: (1) a higher bit rate for pulse phase spectroscopy; (2) an emphasis on the 10 keV 'pulsar surface' emission, and (3) an improved resolution to understand the nature of broadened iron lines in pulsars. It is shown that for conventional X-ray spectroscopy at least 5 KB/s are needed to substantially improve pulse phase spectroscopy; the broadened iron line emission in the pulsar spectra will require improved spectral resolution at 6.7 keV to discriminate among the models for this emission. It is concluded that this work will elucidate the physics of neutron star surface and circumstellar X-ray emission.

Pravdo, S. H.↗
NASA NTRS1986

Optical imaging spectroscopy

During the recent solar maximum the combination of imaging and spectroscopy in the visible part of the spectrum became a powerful tool for observational study of flares primarily because of the development of two-dimensional charge-coupled-device (CCD) arrays. In combination with appropriate new operational methods, this has led to the ability to observe, for the first time, the preflare and impulsive-phase physical processes associated with spatially resolved features of flare loops. As a result of concurrent theoretical developments, modeling progressed from an empirical to a physical level. This made it possible to interpret imaging spectra in terms of coronal pressure and heat flux, particle beam heating, chromospheric evaporation, and explosive chromospheric dynamics at the footpoints of flare loops. There is clear potential for further advances in the near future, taking advantage of improvements in digital recording speed (approx. 10-fold), number of photosensitive elements per array (approx. 10-fold), real-time data pre-reduction (potentially 10- to 100-fold), and using multiple CCD arrays. By the time of the next solar maximum imaging spectroscopy is expected to achieve spatial resolution or approx. arc 1 arc s, temporal resolution or approx. 5 s, and simultaneous critically-sampled spectroscopy of several lines and continua. As a result, continued increase in our understanding of the physical processes and configurations of solar flares in the chromosphere, temperature minimum region, and photosphere can be anticipated. Even greater progress toward a more global understanding of flares will obviously come about when simultaneous optical, X-ray, and gamma-ray imaging spectroscopy are possible.

Canfield, R. C.↗
NASA NTRS1986

Ultrasensitive detection of atmospheric trace gases using frequency modulation spectroscopy

Frequency modulation (FM) spectroscopy is a new technique that promises to significantly extend the state-of-the-art in point detection of atmospheric trace gases. FM spectroscopy is essentially a balanced bridge optical heterodyne approach in which a small optical absorption or dispersion from an atomic or molecular species of interest generates an easily detected radio frequency (RF) signal. This signal can be monitored using standard RF signal processing techniques and is, in principle, limited only by the shot noise generated in the photodetector by the laser source employed. The use of very high modulation frequencies which exceed the spectral width of the probed absorption line distinguishes this technique from the well-known derivative spectroscopy which makes use of low (kHz) modulation frequencies. FM spectroscopy was recently extended to the 10 micron infrared (IR) spectral region where numerous polyatomic molecules exhibit characteristic vibrational-rotational bands. In conjunction with tunable semiconductor diode lasers, the quantum-noise-limited sensitivity of the technique should allow for the detection of absorptions as small as .00000001 in the IR spectral region. This sensitivity would allow for the detection of H2O2 at concentrations as low as 1 pptv with an integration time of 10 seconds.

Cooper, David E.↗
NASA NTRS1998

Line Narrowing Parameter Measurement by Modulation Spectroscopy

Accurate Characterization of Oxygen A-Band Line Parameters by Wavelength Modulation Spectroscopy with tunable diode lasers is an ongoing research at Old Dominion University, under sponsorship from NASA Langley research Center. The work proposed here will be undertaken under the guidance of Dr. William Chu and Dr. Lamont Poole of the Aerosol Research Branch at NASA Langley-Research Center in Hampton, Virginia. The research was started about two years ago and utilizes wavelength modulation absorption spectroscopy with higher harmonic detection, a technique that we developed at Old Dominion University, to obtain the absorption line characteristics of the Oxygen A-band rovibronic lines. Accurate characterization of this absorption band is needed for processing of data that will be obtained in experiments such as the NASA Stratospheric Aerosol and Gas Experiment III (SAGE III) as part of the US Mission to Planet Earth. The research work for Summer Fellowship undertook a measurement of the Dicke line-narrowing parameters of the Oxygen A-Band lines by using wavelength modulation spectroscopy. Our previous theoretical results had indicated that such a measurement could be done sensitively and in a convenient fashion by using this type of spectroscopy. In particular, theoretical results had indicated that the signal magnitude would depend on pressure in a manner that was very sensitive to the narrowing parameter. One of the major tasks undertaken during the summer of 1998 was to establish experimentally that these theoretical predictions were correct. This was done successfully and the results of the work are being prepared for publication. Experimental Results were obtained in which the magnitude of the signal was measured as a function of pressure, for various harmonic detection orders (N = 1, 2, 3, 4, 5). A comparison with theoretical results was made, and it was shown that the agreement between theory and experiment was very good. More importantly, however, it was shown that the measurement was yielded a very sensitive technique for obtaining the narrowing parameter that describes the deviation of Oxygen A-band lines from the Voigt profile. In particular, it was seen that the best fits were obtained consistently when the narrowing parameter value used was 0.022 1/cm, 1/Atm, Previous work, upon which the current work was based has resulted in several accurate measurements of properties of particular lines of the Oxygen A band. For example, this work has resulted in the measurement of the collision cross sections of several lines including the RQ(13,14) and the RR(15,15) lines. A major achievement of achievement of the work was also the demonstration that the technique we have developed can accurately probe the structure of the absorption lineshape function. In particular, the method we have developed is very well suited for experimentally probing the characteristics of lines in their wings. This work was accepted for publication in the Journal of Applied Physics, and is scheduled to appear in the December 15, 1998 issue.

Dharamsi, Amin N.↗
NASA NTRS1999

Laser Optogalvanic Spectroscopy pf Neon and Argon in a Discharge Plasma and its Significance for Microgravity Combustion

A detailed study of combustion mechanisms in flames, employing laser-based diagnostics, has provided good knowledge and understanding of the physical phenomena, and led to better characterization of the dynamical and chemical combustion processes, both under low-gravity (in space) and normal gravity (in ground based facilities, e.g. drop towers). Laser induced fluorescence (LIF), laser-induced incandescence (LII) and LIF thermometry have been widely used to perform nonintrusive measurements and to better understand combustion phenomena. Laser optogalvanic (LOG) spectroscopy has well-established applications in ion mobility measurements, atomic and molecular spectroscopy, ionization rates, recombination rates, velocity measurements and as a combustion probe for trace element detection. Absorption spectra of atomic and molecular species in flames can be obtained via LOG spectroscopy by measuring the voltage and current changes induced by laser irradiation. There are different kinds of processes that contribute to a discharge current, namely: (1) electron impact ionization, (2) collisions among the excited atoms of the discharge species and (3) Penning ionization. In general, at higher discharge currents, the mechanism of electron impact ionization dominates over Penning ionization, whereby the latter is hardly noticeable. In a plasma, whenever the wavelength of a laser coincides with the absorption of an atomic or molecular species, the rate of ionization of the species momentarily increases or decreases due to laser-assisted acceleration of collisional ionization. Such a rate of change in the ionization is monitored as a variation in the transient current by inserting a high voltage electrode into the plasma. Optogalvanic spectroscopy in discharges has been useful for characterizing laser line-widths and for providing convenient calibration lines for tunable dye lasers in the ultraviolet, visible and infrared wavelength regions. Different kinds of quantitative information, such as the electron collisional ionization rate, can be extracted from the complex processes occurring within the discharge. In the optogalvanic effect (OGE), there is no problem of overlap from background emissions, and hence even weak signals can be detected with a high signal-to-noise ratio, which makes the optogalvanic effect sensitive enough to resolve vibrational changes in molecular bonds and differences in energy levels brought about by different electron spins. For calibration purposes, neon and argon gaseous discharges have been employed most extensively, because these gases are commonly used as buffer gases within hollow-cathode lamps and provide an acceptable density of calibration lines. In the present work, our main aim has been to understand the dominant physical processes responsible for the production of the OGE signal, based on the extensive time resolved optogalvanic waveforms recorded, and also to extract quantitative information on the rates of excited state collisional processes.

Misra, Prabhakar↗
NASA NTRS2004

WaFIRS, a Waveguide Far-IR Spectrometer: Enabling Space-Borne Spectroscopy of High-z Galaxies in the Far-IR and Submm

The discovery of galaxies beyond z approximately equal to 1 which emit the bulk of their luminosity at long wavelengths has demonstrated the need for high sensitivity, broadband spectroscopy in the far-IR/submm/mm bands. Because many of these sources are not detectable in the optical, long wavelength spectroscopy is key to measuring their redshifts and ISM conditions. The continuum source list will increase in the next decade with new ground-based instruments (SCUBA2, Bolocam, MAMBO) and the surveys of HSO and SIRTF. Yet the planned spectroscopic capabilities lag behind, primarily due to the difficulty in scaling existing IR spectrograph designs to longer wavelengths. To overcome these limitations, we are developing WaFIRS, a novel concept for long-wavelength spectroscopy which utilizes a parallel-plate waveguide and a curved diffraction grating. WaFIRS provides the large (approximately 60%) instantaneous bandwidth and high throughput of a conventional grating system, but offers a dramatic reduction in volume and mass. WaFIRS requires no space overheads for extra optical elements beyond the diffraction grating itself, and is two-dimensional because the propagation is confined between two parallel plates. Thus several modules could be stacked to multiplex either spatially or in different frequency bands. The size and mass savings provide opportunities for spectroscopy from space-borne observatories which would be impractical with conventional spectrographs. With background-limited detectors and a cooled 3.5 telescope, the line sensitivity would be better than that of ALMA, with instantaneous broad-band coverage. We have built and tested a WaFIRS prototype for 1-1.6 mm, and are currently constructing Z-Spec, a 100 mK model to be used as a ground-based lambda/DELTAlambda approximately equal to 350 submillimeter galaxy redshift machine.

Bradford, C. M.↗
NASA NTRS2004

Reflectance and Thermal Infrared Spectroscopy of Mars: Relationship Between ISM and TES for Compositional Determinations

Reflectance spectroscopy has demonstrated that high albedo surfaces on Mars contain heavily altered materials with some component of hematite, poorly crystalline ferric oxides, and an undefined silicate matrix. The spectral properties of many low albedo regions indicate crystalline basalts containing both low and high calcium pyroxene, a mineralogy consistent with the basaltic SNC meteorites. The Thermal Emission Spectrometer (TES) experiment on the Mars Geochemical Surveyor has acquired critical new data relevant to surface composition and mineralogy, but in a wavelength region that is complementary to reflectance spectroscopy. The essence of the completed research was to analyze TES data in the context of reflectance data obtained by the French ISM imaging spectrometer experiment in 1989. This approach increased our understanding of the complementary nature of these wavelength regions for mineralogic determinations using actual observations of the martian surface. The research effort focused on three regions of scientific importance: Syrtis Major-Isidis Basin, Oxia Palus-Arabia, and Valles Marineris. In each region distinct spatial variations related to reflectance, and in derived mineralogic information and interpreted compositional units were analyzed. In addition, specific science questions related to the composition of volcanics and crustal evolution, soil compositions and pedogenic processes, and the relationship between pristine lithologies and weathering provided an overall science-driven framework for the work. The detailed work plan involved colocation of TES and ISM data, extraction of reflectance and emissivity spectra from areas of known reflectance variability, and quantitative analysis using factor analysis and statistical techniques to determine the degree of correspondence between these different wavelength regions. Identified coherent variations in TES spectroscopy were assessed against known atmospheric effects to validate that the variations are due to surface properties. With this new understanding of reflectance and emission spectroscopy, mineralogic interpretations were derived and applied to the science objectives of the three regions.

Boyce, Joseph↗
NASA NTRS2020

Toward Comprehensive Uncertainty Predictions for Remote Imaging Spectroscopy

Remote imaging spectroscopy’s role in Earth science will grow in the coming decade as a series of globe-spanning spectroscopy missions launch from NASA, ESA, and other agencies. The nature of remote imaging spectroscopy will change, advancing from short regional studies to address global multi-year questions. The diversity of data will also grow with exposure to a wider range of biomes and atmospheric conditions. To execute these new investigations we must reconcile diverse observing conditions to derive consistent global maps. To this end, rig- orous uncertainty quantification and propagation enables an optimal synthesis of data accounting for observing conditions and data quality. Understanding data uncertainties is also important for principled hypothesis testing, information content assessment, and informed decision making by end users. We survey prior efforts in uncer- tainty quantification for imaging spectroscopy, and describe methods for validating the accuracy of uncertainty predictions. We conclude with a discussion of remaining challenges and promising avenues for future research.

Susiluoto, Jouni↗
DOE OSTI2024

Investigating Cu-Site Doped Cu–Sb–S Nanoparticles Using Photoelectron and Electron Paramagnetic Resonance Spectroscopy

Tetrahedrite (Cu 12 Sb 4 S 13 ) and famatinite (Cu 3 SbS 4 ) are good candidates for green energy applications because they possess promising thermoelectric and photovoltaic properties as well as contain earth-abundant and nontoxic constituents. Herein, X-ray photoelectron spectroscopy (XPS), ultraviolet photoelectron spectroscopy (UPS), and electron paramagnetic resonance spectroscopy (EPR) methods examined inherent electronic properties and interatomic magnetic interactions of Cu-site doped tetrahedrite and famatinite nanomaterials. An energy-efficient modified polyol method was utilized for the synthesis of tetrahedrite and famatinite nanoparticles doped on the Cu-site with Zn, Fe, Ni, Mn, and Co. This is the first parallel study of tetrahedrite and famatinite nanomaterials with XPS, UPS, and EPR methods alongside a systematic analysis of dopant-dependent effects on the electronic structure and magnetic interactions for each material. XPS showed that the Cu and Sb species in tetrahedrite and famatinite possess different oxidation states, while UPS characterization reveals larger dopant-dependent shifts in the work function for tetrahedrite nanoparticles (4.21 to 4.79 eV) than for famatinite nanoparticles (4.57 to 4.77 eV). Finally, all famatinite nanoparticles display an EPR signal, indicating trace amounts of paramagnetic Cu(II) present below the detection limit of XPS. For tetrahedrite, EPR signatures were observed only for the Zn-doped and Mn-doped nanoparticles, suggesting signal broadening from Cu–Cu spin exchange or spin–lattice relaxation. This study demonstrates the complementary nature of XPS and EPR techniques for studying the oxidation states of metals in solid-state nanomaterials. Comparing the electronic and magnetic properties of tetrahedrite and famatinite while studying the impact of dopant incorporation will guide future endeavors in designing sustainable, high-performance materials for renewable energy applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Revealing Local Structures through Machine-Learning-Fused Multimodal Spectroscopy

Atomistic structures of materials offer valuable insights into their functionality. Determining these structures remains a fundamental challenge in materials science, especially for systems with defects. While both experimental and computational methods exist, each has limitations in resolving nanoscale structures. Core-level spectroscopies, such as X-ray absorption (XAS) or electron energy-loss spectroscopies (EELS), have been used to determine the local bonding environment and structure of materials. Recently, machine learning (ML) methods have been applied to extract structural and bonding information from XAS/EELS data. However, frameworks relying solely on a single data stream, defined as characterization data derived from a single element using one technique, are often insufficient because multiple local environments can yield similar spectral features, making it challenging to differentiate between competing structural hypotheses. Here, in this work, we address this challenge by integrating multimodal ab initio simulations, experimental data acquisition, and ML techniques for structure characterization. Our goal is to determine local structures and properties using EELS and XAS data from multiple elements and edges. To showcase our approach, we use various lithium nickel manganese cobalt (NMC) oxide compounds which are used for lithium ion batteries, including those with oxygen vacancies and antisite defects, as the sample material system. We successfully inferred local element content, ranging from lithium to transition metals, with quantitative agreement with experimental data. Beyond local element inference, we find that ML model based on multimodal spectroscopic data is able to determine whether local defects such as oxygen vacancy and antisites are present, a task which is impossible for single mode spectra or other experimental techniques. Furthermore, our framework is able to provide physical interpretability, bridging spectroscopy with the local atomic and electronic structures.

battery↗
DOE OSTI2025

VERITAS : A density-functional theory-based multiband kinetic model for understanding x-ray spectroscopy of dense plasmas

X-ray spectroscopy has long been a powerful diagnostic tool for hot, dilute plasmas, providing insights into plasma conditions by measuring line shifts and broadenings of atomic transitions. The technique critically depends on the accuracy of atomic physics models used to interpret spectroscopic measurements for inferring plasma properties such as free-electron density and temperature. Over the past decades, the atomic and plasma physics communities have developed robust atomic physics models to account for various processes in hot, dilute classical plasmas. While these models have been successful in that regime, their applicability becomes uncertain when interpreting x-ray spectroscopy experiments of above-solid-density plasmas. Given that finite-temperature density-functional theory (DFT) offers a more accurate description of dense plasma environments, we present the development of a DFT-based multi-band kinetic model, VERITAS, designed to improve the interpretation of x-ray spectroscopic measurements in high-density plasmas produced by laser-driven spherical implosions. This work details the VERITAS model and its application to both time-integrated and time-resolved x-ray spectra from implosion experiments on OMEGA. The advantages and limitations of the VERITAS model will also be discussed, along with potential directions for advancing x-ray spectroscopy of dense and superdense plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Rapid and high-throughput determination of sorghum ( Sorghum bicolor ) biomass composition using near infrared spectroscopy and chemometrics

Compositional characterization of biomass is vital for the biofuel industry. Traditional wet chemistry-based methods for analyzing biomass composition are laborious, time-consuming, and require extensive use of chemical reagents as well as highly skilled personnel. In this study, near-infrared (NIR) spectroscopy was used to quickly assess the composition of above-ground vegetative biomass from 113 diverse, photoperiod-sensitive, biomass-type sorghum (Sorghum bicolor) accessions cultivated under field conditions in Central Illinois. Biomass samples were analyzed using NIR spectra collected in the spectral range of 867–2536 nm, with their chemical compositions determined following the National Renewable Energy Laboratory (NREL) protocol. Advanced spectral pre-treatment and band selection techniques were utilized to develop calibration models using partial least squares regression (PLSR). The models’ effectiveness was assessed through cross-validation and independent data tests. The predictions for moisture, ash, extractives, glucan, xylan, acid-soluble lignin (ASL), acid-insoluble lignin (AIL), and total lignin were accurate and reliable, demonstrating the capability of NIR spectroscopy to provide rapid and precise characterization of sorghum biomass. The results demonstrated that NIR spectroscopy is an efficient tool for rapidly characterizing sorghum biomass, making it a sustainable option for screening desirable feedstock for biofuel or bioproduct production.

09 BIOMASS FUELS↗