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

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Disorder, interactions, and their interplay in novel narrow-gap Dirac materials and Weyl semimetals

Progress of the modern day condensed matter physics is to a large extent driven by the synthesis of new materials, advances in their experimental characterization and theoretical description. Recent discoveries of novel gapless Weyl semimetals, such as NaBi,CdAs, and BiTe-based films, in which magnetic dopants essentially suppress the gap, have added to the family of graphene and topological insulators actively investigated over the past decade. With the field of novel semimetals rapidly maturing, its focus necessarily shifts from demonstrations of the feasibility of such materials to their quantitative characterization. While the transport and optical properties of graphene and topological insulators are well captured within the picture of free non-interacting electrons, gapless 3D Weyl semimetals and narrow-gap 2D semiconductors with Dirac spectrum are known to be extremely susceptible to disorder and electron-electron interactions. This susceptibility obscures the manifestations of nontrivial band structure -- like quantum anomalous Hall effect -- of the new topological materials. Among particular projects to be addressed are: 1) optical conductivity of 3D gapless Dirac fermions in the presence of smooth disorder, 2) interplay of disorder and Coulomb interactions in the spectral properties of such fermions, 3) formation and structure of the impurity band with Coulomb supercritical clusters, 4) Coulomb interaction-driven renormalization of the electron spectrum and of the transport response in the presence of strong magnetic field, 5) instanton approach to the disorder-induced fluctuation states in zero-gap 3D materials, and 6) the role of disorder in quantum anomalous Hall effect. The proposal relies upon the investigators' previous broad expertise in interacting and disordered electron systems. The methods to be employed include perturbative diagrammatic technique, non-perturbative instanton and self-consistent approximations, hydrodynamics of electron liquid. Both analytical as well as numerical approaches are to be employed. The anticipated broader outcome of the proposal includes gaining an in-depth understanding of the interplay of the disorder and interactions under the conditions when this interplay has the most dramatic impact on observables. Traditionally, interaction effects are among the most challenging and interesting problems of condensed matter physics. Similarly, disordered systems typically present very difficult but extremely rich problems in the description of various materials. Importantly, understanding the spectral and transport properties of such materials not only presents the fundamental objective, but is also of particular interest for many applications, such as computation, memory, optics, plasmonics. In particular realization of the quantum anomalous Hall effect may lead to the development of low-power-consumption electronics. Indeed, a major constraint for practical use of the quantum Hall effect is limited by the requirement of the quantizing magnetic field. At the same time, the quantum anomalous Hall effect samples exhibit non-dissipative edge quantum transport in a zero magnetic field.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Developing a Nuclear Quality Assurance Compliant Design Methodology for Neutronic Analysis of Xe-100 Design

The primary objective of this work is to develop a design methodology compliant with nuclear quality assurance standards for the Xe-100 neutronic design verification studies. To achieve this, a Monte Carlo model of the Xe-100 reactor was constructed using the exclusion principle, transformation technique, and universe-based level specification following Idaho National Laboratory (INL) NQA level-1 compliant standards and an NQA-1 compliant version of MCNP6. The model encompasses the entire reactor core structures, including the upper plenum, core region, and lower plenum sections, along with all sub-components. The active core section was represented using the spectral regions, each comprising a particular fuel composition and temperature averaged over the considered zone, calculated by X-energy using Very Superior Old Programs (VSOP). Additionally, a component-wise temperature map was implemented into the model, not only for the core region but also for the structural components. Temperature-dependent cross-section libraries, along with thermal scattering law libraries, generated using INL NQA-1 compliant version of NJOY21, were utilized for each isotope in the burnt fuel and the structural materials. Furthermore, the volume of each modeled component was estimated using a stochastic approach with the ray tracing method in MCNP and criticality calculations were performed.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

Multidimensional molecular high-harmonic spectroscopy: A road map for charge migration studies

This work discusses recent experimental and theoretical analyses of high-harmonic spectroscopy in small molecules, with the aim of characterizing charge migration. We discuss the formulation of molecular high-harmonic spectra followed by methods to extract molecular-target-specific information, both in experiments and ab initio simulations. We present measured and simulated high-harmonic spectra from carbon dioxide and carbonyl sulfide to illustrate the necessity for multidimensional analyses for high-harmonic spectroscopies that include both the spectral amplitude and phase. Leveraging these results, we examine how such multidimensional analyses pave the way for the study of charge migration with high-harmonic spectroscopy and illustrate the beneficial role a static molecular feature can play when probing dynamics. Finally, we briefly expand our scope with an outlook on the critical role of integrating theoretical and experimental approaches, beyond just high-harmonic spectroscopy, for the development of versatile harmonic spectroscopic probes of charge migration.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Deep spectral CNN for laser induced breakdown spectroscopy

This work proposes a spectral convolutional neural network (CNN) operating on laser induced breakdown spectroscopy (LIBS) signals to learn to (1) disentangle spectral signals from the sources of sensor uncertainty (i.e., pre-process) and (2) get qualitative and quantitative measures of chemical content of a sample given a spectral signal (i.e., calibrate). Once the spectral CNN is trained, it can accomplish either task through a single feed-forward pass, with real-time benefits and without any additional side information requirements including dark current, system response, temperature and detector-to-target range. Our experiments demonstrate that the proposed method outperforms the existing approaches used by the Mars Science Lab for pre-processing and calibration for remote sensing observations from the Mars rover, ‘Curiosity’.

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

SHαDE: survey description and mass–kinematics scaling relations for dwarf galaxies

ABSTRACT The Study of H α from Dwarf Emissions (SHαDE) is a high spectral resolution (R = 13 500) H α integral field survey of 69 dwarf galaxies with stellar masses 106 < M⋆ < 109 M⊙. The survey used FLAMES on the ESO Very Large Telescope. SHαDE is designed to study the kinematics and stellar populations of dwarf galaxies using consistent methods applied to massive galaxies and at matching level of detail, connecting these mass ranges in an unbiased way. In this paper, we set out the science goals of SHαDE, describe the sample properties, outline the data reduction, and analysis processes. We investigate the log M⋆–log S0.5 mass–kinematics scaling relation, which has previously shown potential for combining galaxies of all morphologies in a single scaling relation. We extend the scaling relation from massive galaxies to dwarf galaxies, demonstrating this relation is linear down to a stellar mass of M⋆ ∼ 108.6 M⊙. Below this limit, the kinematics of galaxies inside one effective radius appears to be dominated by the internal velocity dispersion limit of the H α-emitting gas, giving a bend in the log M⋆–log S0.5 relation. Replacing stellar mass with total baryonic mass using gas mass estimate reduces the severity but does not remove the linearity limit of the scaling relation. An extrapolation to estimate the galaxies’ dark matter halo masses, yields a log Mh–log S0.5 scaling relation that is free of any bend, has reduced curvature over the whole mass range, and brings galaxies of all masses and morphologies on to the virial relation.

Barat, Dilyar↗
DOE OSTI2023

Early Detection of Drought Stress in Durum Wheat Using Hyperspectral Imaging and Photosystem Sensing

Wheat, being the third largest U.S. crop and the principal food grain, faces significant risks from climate extremes such as drought. This necessitates identifying and developing methods for early water-stress detection to prevent yield loss and improve water-use efficiency. This study investigates the potential of hyperspectral imaging to detect the early stages of drought stress in wheat. The goal is to utilize this technology as a tool for screening and selecting drought-tolerant wheat genotypes in breeding programs. Additionally, this research aims to systematically evaluate the effectiveness of various existing sensors and methods for detecting early stages of water stress. The experiment was conducted in a durum wheat experimental field trial in Maricopa, Arizona, in the spring of 2019 and included well-watered and water-limited treatments of a panel of 224 replicated durum wheat genotypes. Spectral indices derived from hyperspectral imagery were compared against other plant-level indicators of water stress such as Photosystem II (PSII) and relative water content (RWC) data derived from proximal sensors. Our findings showed a 12% drop in photosynthetic activity in the most affected genotypes when compared to the least affected. The Leaf Water Vegetation Index 1 (LWVI1) highlighted differences between drought-resistant and drought-susceptible genotypes. Drought-resistant genotypes retained 43.36% more water in leaves under well-watered conditions compared to water-limited conditions, while drought-susceptible genotypes retained only 15.69% more. The LWVI1 and LWVI2 indices, aligned with the RWC measurements, revealed a strong inverse correlation in the susceptible genotypes, underscoring their heightened sensitivity to water stress in earlier stages. Several genotypes previously classified based on their drought resistance showed spectral indices deviating from expectations. Results from this research can aid farmers in improving crop yields by informing early management practices. Moreover, this research offers wheat breeders insights into the selection of drought-tolerant genotypes, a requirement that is becoming increasingly important as weather patterns continue to change.

Roy, Bishal (ORCID:0000000199125505)↗
DOE OSTI2025

Development of High Energy Resolution Fluorescence Detection Methods for Advanced Microscale X-ray Absorption Fine Structure Analysis of Critical Elements (Final Report)

This project is developing High-Energy Resolution Fluorescence Detection (HERFD) X-ray Absorption Fine-Structure Spectroscopy (XAFS) at the hard X-ray microprobe beamline at GSECARS beamline 13-ID-E, at the Advanced Photon Source at Argonne National Laboratory. This enhancement will improve sensitivity and spectral interpretation limitations of conventional XAFS which uses energy dispersive solid-state detectors (SSD) to measure the total fluorescence yield (TFY-XAFS). By using high-quality Si and Ge crystal analyzers to select X-ray fluorescence (XRF) from specific emission lines, background signals from other elements or X-ray scattering that can paralyze SSDs can be nearly eliminated, improving the sensitivity to the oxidation and chemical state of dilute species even though the solid angle of the analyzers is relatively small. Furthermore, by using analyzers of low-strain Si or Ge, the energy selection can be smaller than the natural widths of the core electron level. We are particularly interested in applying these enhanced sensitivities to Lanthanide series of rare-earth elements, which are typically at concentrations at or below 10 ppm, and where spectral overlaps with the 3rd row transition metals degrade sensitivity.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Systems and methods for in-situ calibration of scintillation spectrometer

A radiation spectrometer includes a scintillator, a photomultiplier, and one or more light-emitting diodes (LEDs). The scintillator receives radiation from the environment and emits light that is indicative of an energy of the radiation. The photomultiplier receives the light and outputs an electrical signal that is in turn indicative of the energy of the radiation. Spectral data can be generated based upon the electrical signal, wherein the spectral data indicates a number of radiation events in each of several energy bins. The one or more LEDs can emit LED light through the scintillator and toward the photomultiplier, wherein the LED light causes an LED peak in the spectral data that can be used to identify an absolute energy of radiation events in the spectral data.

Pfeifer, Kent B.↗
DOE OSTI2024

An Envelope Time Synchronous Averaging for Wind Turbine Gearbox Fault Diagnosis

Vibration-based condition monitoring techniques are widely used for diagnosing faults in rotating machines. These techniques are implemented in the time domain, the frequency domain, or both. However, the composite and noisy nature of the raw data collected requires a preprocessing stage such as filtering and decomposition using in-depth processing techniques. Moreover, these methods require good frequency resolution and involve examining a broad frequency range to discern both healthy and faulty cases. In this work, we introduce a simple and fast diagnostic scheme for wind turbine gear teeth wear based on time domain analysis. The proposed method is based on the local minima interpolation of a filtered version of the vibration signal following time synchronous averaging (TSA) technique. Given tachometer signal, the TSA of the vibration data is performed using MTALAB software. Then, local minima of the filtered signal are interpolated using the Piecewise Cubic Hermite Interpolating Polynomial (PCHIP) function. The variance of the interpolated curve built a gear fault index. The derived fault index resulting of the proposed technique allows a substantial distinction between the healthy and faulty cases. Its efficiency is validated using 10 real-world datasets of vibration stemmed from a wind turbine planetary gearbox. The proposed method boasts a low computation time and ease of interpretation, specifically beneficial for gearbox fault diagnosis purposes.

fault diagnosis↗
DOE OSTI2023

Sensitivity of He Flames in X-Ray Bursts to Nuclear Physics

Through the use of axisymmetric 2D hydrodynamic simulations, we further investigate laterally propagating flames in X-ray bursts (XRBs). Our aim is to understand the sensitivity of a propagating helium flame to different nuclear physics. Using the Castro simulation code, we confirm the phenomenon of enhanced energy generation shortly after a flame is established by adding 12 C(p, γ) 13 N(α, p) 16 O to the network, in agreement with the past literature. This sudden outburst of energy leads to a short accelerating phase, causing a drastic alteration in the overall dynamics of the flame in XRBs. Furthermore, we investigate the influence of different plasma screening routines on the propagation of the XRB flame. We finally examine the performance of simplified spectral deferred correction, a novel approach to hydrodynamics and reaction coupling incorporated in Castro, as an alternative to operator splitting.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Phenylene-linked tetrapyrrole arrays containing free base and diverse metal chelate forms – Versatile synthetic architectures for catalysis and artificial photosynthesis

Tetrapyrrole macrocycles are central to photosynthesis yet a single macrocycle does not carry out photosynthesis; rather, assemblies of tetrapyrrole macrocycles work in concert in antenna complexes, reaction centers, and electron-transport chains to harvest sunlight, funnel excited-state energy and separate charge for biological use. A longstanding theme in artificial photosynthesis has been to construct covalently linked “arrays” of metalated and free base tetrapyrrole macrocycles for fundamental studies of such processes, which entail excited-state and ground-state interactions. Among linkers in arrays chemistry, the 1,2-, 1,3-, or 1,4-disubstituted phenylene unit has proved very attractive owing to the resulting short distance, defined architecture, and appropriate extent of electronic coupling of adjacent macrocycles to give rapid electron and/or energy transfer while largely retaining desired spectral features. Eight distinct strategies to construct phenylene-linked tetrapyrrole arrays are identified in a review with comprehensive coverage since inception in the early 1970s through mid-year 2021. The arrays predominantly incorporate porphyrins with very few chlorins and bacteriochlorins, reflecting historic availability of synthetic methods for macrocycle formation. Of the eight strategies, only two appear applicable to (bacterio)chlorins. While studies in artificial photosynthesis have largely fueled this field, applications in catalysis have also been examined. Altogether >400 arrays are covered. The review delves into synthesis and molecular design, sketches photophysical properties, and suggests unrealized opportunities in arrays chemistry.

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

Kβ X-ray Emission Spectroscopy as a Probe of Cu(I) Sites: Application to the Cu(I) Site in Preprocessed Galactose Oxidase

Cu(I) active sites in metalloproteins are involved in O 2 activation, but their O 2 reactivity is difficult to study due to the Cu(I) d 10 closed shell which precludes the use of conventional spectroscopic methods. Kβ X-ray emission spectroscopy (XES) is a promising technique for investigating Cu(I) sites as it detects photons emitted by electronic transitions from occupied orbitals. Here, we demonstrate the utility of Kβ XES in probing Cu(I) sites in model complexes and a metalloprotein. Using Cu(I)Cl, emission features from double-ionization (DI) states are identified using varying incident X-ray photon energies, and a reasonable method to correct the data to remove DI contributions is presented. Kβ XES spectra of Cu(I) model complexes, having biologically relevant N/S ligands and different coordination numbers, are compared and analyzed, with the aid of density functional theory (DFT) calculations, to evaluate the sensitivity of the spectral features to the ligand environment. While the low-energy Kβ 2,5 emission feature reflects the ionization energy of ligand np valence orbitals, the high-energy Kβ 2,5 emission feature corresponds to transitions from molecular orbitals (MOs) having mainly Cu 3d character with the intensities determined by ligand-mediated d–p mixing. A Kβ XES spectrum of the Cu(I) site in preprocessed galactose oxidase (GO pre ) supports the 1Tyr/2His structural model that was determined by our previous X-ray absorption spectroscopy and DFT study. Finally, the high-energy Kβ 2,5 emission feature in the Cu(I)-GO pre data has information about the MO containing mostly Cu 3d x 2 –y 2 character that is the frontier molecular orbital (FMO) for O 2 activation, which shows the potential of Kβ XES in probing the Cu(I) FMO associated with small-molecule activation in metalloproteins.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Label-free characterization of organic nanocarriers reveals persistent single molecule cores for hydrocarbon sequestration

Self-assembled molecular nanostructures embody an enormous potential for new technologies, therapeutics, and understanding of molecular biofunctions. Their structure and function are dependent on local environments, necessitating in-situ/operando investigations for the biggest leaps in discovery and design. However, the most advanced of such investigations involve laborious labeling methods that can disrupt behavior or are not fast enough to capture stimuli-responsive phenomena. We utilize X-rays resonant with molecular bonds to demonstrate an in-situ nanoprobe that eliminates the need for labels and enables data collection times within seconds. Our analytical spectral model quantifies the structure, molecular composition, and dynamics of a copolymer micelle drug delivery platform using resonant soft X-rays. We additionally apply this technique to a hydrocarbon sequestrating polysoap micelle and discover that the critical organic-capturing domain does not coalesce upon aggregation but retains distinct single-molecule cores. This characteristic promotes its efficiency of hydrocarbon sequestration for applications like oil spill remediation and drug delivery. Such a technique enables operando, chemically sensitive investigations of any aqueous molecular nanostructure, label-free.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Phase-shifted Bragg gratings in a foundry silicon nitride platform

Bragg gratings are key optical elements for applications in communications, sensing, and lasers. Phase-shifted Bragg gratings are a special case where the simple periodic structure is altered to allow a narrow spectral passband within the optical bandgap. Here, we demonstrate phase-shifted silicon nitride gratings fabricated using 193 nm deep ultraviolet lithography (DUV) on the AIM Photonics 300 mm silicon photonics foundry line. We measure the grating properties and verify the results with a transfer-matrix method (TMM) model. The standard grating expressions for extracting the coupling coefficient κ and bandwidth do not apply and are updated to account for the phase shift. These results inform future designs for on-chip grating filters and distributed feedback (DFB) lasers.

Husko, Chad (ORCID:0000000271252518)↗
DOE OSTI2021

Understanding the electron-water interaction at the molecular level: Integrating theory and experiment in the cluster regime

In this final technical report, we summarize our major accomplishments resulting from a combined experimental-theoretical approach that exploits the unique properties of molecular clusters to elucidate how local interactions at the molecular level drive the macroscopic behavior of materials and chemical transformations in liquids. The specific targets for our efforts have need to elucidate how charged entities are accommodated by hydrogen-bonding networks and to establish how the behavior of room temperature ionic liquids can be tailored for specific chemical applications. Because of their central importance in aqueous electrolyte chemistry, we have placed particular emphasis understanding the accommodation of excess electrons and protons by water. These surprisingly complex fundamental electrical charges play a fundamental role in a wide range of chemical and biological processes, and yet even a qualitative picture of their speciation in water and at the air-water interface has proven elusive. The main experimental diagnostic in our approach is to measure and analyze vibrational spectra of temperature and composition controlled molecular aggregates that isolate and amplify the spectral markers for local interactions that are often obscured in measurement on bulk or interfacial water. Our combined experimental-theoretical program has led to a greatly enhanced understanding of the nature of excess electrons and protons in water and in the process developed new and powerful methods of chemical analysis that are currently in use across the chemical sciences.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Controlling the Manifold of Polariton States Through Molecular Disorder

Exciton polaritons, arising from the interaction of electronic transitions with confined electromagnetic fields, have emerged as a powerful tool to manipulate the properties of organic materials. However, standard experimental and theoretical approaches overlook the significant energetic disorder present in most materials now studied. Using the conjugated polymer P3HT as a model platform, the degree of energetic disorder is systematically tuned and a corresponding redistribution of photonic character within the polariton manifold is observed. Based on these subtle spectral features, a more generalized approach is developed to describe strong light–matter coupling in disordered systems that captures the key spectroscopic observables and provides a description of the rich manifold of states intermediate between bright and dark. Finally, applied to a wide range of organic systems, the method challenges prevailing notions about ultrastrong coupling and whether it can be achieved with broad, disordered absorbers.

36 MATERIALS SCIENCE↗
DOE OSTI2023

A Highly Ordered Nitroxide Side Chain for Distance Mapping and Monitoring Slow Structural Fluctuations in Proteins

Abstract Site-directed spin labeling electron paramagnetic resonance (SDSL-EPR) is an established tool for exploring protein structure and dynamics. Although nitroxide side chains attached to a single cysteine via a disulfide linkage are commonly employed in SDSL-EPR, their internal flexibility complicates applications to monitor slow internal motions in proteins and to structure determination by distance mapping. Moreover, the labile disulfide linkage prohibits the use of reducing agents often needed for protein stability. To enable the application of SDSL-EPR to the measurement of slow internal dynamics, new spin labels with hindered internal motion are desired. Here, we introduce a highly ordered nitroxide side chain, designated R9, attached at a single cysteine residue via a non-reducible thioether linkage. The reaction to introduce R9 is highly selective for solvent-exposed cysteine residues. Structures of R9 at two helical sites in T4 Lysozyme were determined by X-ray crystallography and the mobility in helical sequences was characterized by EPR spectral lineshape analysis, Saturation Transfer EPR, and Saturation Recovery EPR. In addition, interspin distance measurements between pairs of R9 residues are reported. Collectively, all data indicate that R9 will be useful for monitoring slow internal structural fluctuations, and applications to distance mapping via dipolar spectroscopy and relaxation enhancement methods are anticipated.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Quasi-periodic travelling gravity–capillary waves

We present a numerical study of spatially quasi-periodic travelling waves on the surface of an ideal fluid of infinite depth. This is a generalization of the classic Wilton ripple problem to the case when the ratio of wavenumbers satisfying the dispersion relation is irrational. We propose a conformal mapping formulation of the water wave equations that employs a quasi-periodic variant of the Hilbert transform to compute the normal velocity of the fluid from its velocity potential on the free surface. We develop a Fourier pseudo-spectral discretization of the travelling water wave equations in which one-dimensional quasi-periodic functions are represented by two-dimensional periodic functions on the torus. This leads to an overdetermined nonlinear least-squares problem that we solve using a variant of the Levenberg–Marquardt method. We investigate various properties of quasi-periodic travelling waves, including Fourier resonances, time evolution in conformal space on the torus, asymmetric wave crests, capillary wave patterns that change from one gravity wave trough to the next without repeating and the dependence of wave speed and surface tension on the amplitude parameters that describe a two-parameter family of waves.

97 MATHEMATICS AND COMPUTING↗