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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Data Mining of Polymer Phase Transitions upon Temperature Changes by Small and Wide-Angle X-ray Scattering Combined with Raman Spectroscopy

The complex physical transformations of polymers upon external thermodynamic changes are related to the molecular length of the polymer and its associated multifaceted energetic balance. The understanding of subtle transitions or multistep phase transformation requires real-time phenomenological studies using a multi-technique approach that covers several length-scales and chemical states. A combination of X-ray scattering techniques with Raman spectroscopy and Differential Scanning Calorimetry was conducted to correlate the structural changes from the conformational chain to the polymer crystal and mesoscale organization. Current research applications and the experimental combination of Raman spectroscopy with simultaneous SAXS/WAXS measurements coupled to a DSC is discussed. In particular, we show that in order to obtain the maximum benefit from simultaneously obtained high-quality data sets from different techniques, one should look beyond traditional analysis techniques and instead apply multivariate analysis. Data mining strategies can be applied to develop methods to control polymer processing in an industrial context. Crystallization studies of a PVDF blend with a fluoroelastomer, known to feature complex phase transitions, were used to validate the combined approach and further analyzed by MVA.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Raman spectroscopic investigation of selected natural uranyl sulfate minerals

Uranyl sulfates are important constituents of uranium ores and represent a significant fraction of U(VI) minerals discovered in recent years owing to their propensity to form in mine tailings and legacy sites related to uranium exploration. Recently, we surveyed all published Raman spectra for uranium minerals and found significantly less easily accessible data available for uranyl sulfates relative to other groups of uranium minerals (Spano et al. 2023). In that work, we described average spectra for groups of uranyl minerals to understand common vibrational spectroscopic features attributable to similarities in oxyanion chemistry among U(VI) minerals, but only data for three uranyl sulfate minerals were included in the study. The present work reports on Raman spectra collected for 18 additional uranyl sulfate minerals. In conclusion, to better understand underlying structural and chemical features that give rise to spectroscopic observables, we relate differences in structural topology, charge-balancing cations, and locality of origin to features observed in the Raman spectra of selected natural uranyl sulfates.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
DOE OSTI2024

Models for Single–Site Heterogeneous Catalysts on Carbon: MoO 2 Epoxidation Catalyst Anchored to a Fullerene

Single-site molybdenum dioxo catalysts, fullerenol/MoO 2 , are prepared via grafting precursor (DME)MoO 2 Cl 2 onto a highly polyhydroxylated fullerene (ful) and an isomerically-pure and well-defined fullerene (ful*). These catalyst structures are characterized by ICP-OES, XPS, XANES, EXAFS, DRIFT, Raman, and NMR spectroscopy, and DFT. Mo 3d 5/2 XPS and Mo K-edge XANES assign the oxidation state as Mo(VI). Mo EXAFS data fitting reveals two Mo=O double and two Mo–O single bonds at distances of 1.7 and 1.9 Å, respectively, while an Mo=O stretchingl mode is observed at ~950 cm –1 by DRIFT and Raman spectroscopy. These data align well with DFT computational results, supporting the proposed catalyst structure as Fullerene(-μ-O-) 2 M(=O) 2 . Additionally, DFT provides insight into the energetically favorable grafting sites for an isomerically pure fullerenol. The scope of fullerenol/MoO 2 mediated alkene epoxidation includes abiotic alkenes, natural occurring terpenes, and conjugated olefins. For cyclooctene the rate law is first-order in [Mo], near first order in [olefin] and zero-order in [t-butyl hydroperoxide]. A plausible reaction mechanism involves peroxide addition first and then cyclooctene addition directly across the peroxo bond forming the epoxide product, consistent with DFT computation. Overall, fullerenol/MoO 2 shows promise as a sustainable and structurally well-defined system with versatile catalytic activity and good epoxidation recyclability.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

An experimental and computational investigation of the structure and spectroscopic signatures of α -UO 3

α-UO 3 is a common intermediate compound found in the nuclear fuel cycle, yet the exact crystal structure of this material has long been debated. Inconsistent computational and experimental data in previous works has led to varying conclusions between authors. Furthermore, to ensure the validity of our results in this work, the structural and spectroscopic signatures of pure phase α-UO 3 are investigated using powder X-ray diffraction and optical vibrational spectroscopy (infrared and Raman). Rietveld refinement of powder X-ray diffraction data on pure phase α-UO 3 collected in this work allows us to propose an alteration to the currently accepted C2mm structure (a = 3.9705 Å, b = 6.8553 Å, c = 4.15955 Å, α = β = γ = 90°) for α-UO 3 with no uranyl [UO 2 2+ ] bonds. Raman spectra collected using two excitation wavelengths (two instruments using 532 nm and one 785 nm) are presented, and differences with recently published results are discussed. Infrared spectra from two instruments used here agree well with recently published results, but the spectral range encompassed in our data extends past what has been reported with modern techniques. Additionally, we provide tentative vibrational mode assignments based on density functional perturbation theory calculations and resulting phonon eigenvector visualizations. Unexpected features in the optical vibrational spectra of α-UO 3 are explained by unique features in the structure we present.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2026

Raman Spectroscopic In Situ Monitoring of Highly Turbid Media

The ability to run chemical processing more efficiently and cost effectively is a need that spans critical materials recovery and legacy nuclear waste cleanup. Sensors integrated to provide online monitoring are essential to addressing this need by providing near-real time feedback on process conditions, which can improve efficiency, aid in decision making, and reduce the need for grab sample measurements. Optical spectroscopy is well-suited for providing online chemical composition information and has been widely applied in varied chemical systems. However, applications in turbid matrices continue to represent substantial challenges to sensor performance, where absorption or scattering of excitation light can cause significant signal interference. Here, in this study, close-focus Raman probes are investigated for use in turbid media as a way to overcome the signal loss from the scattering of the Raman excitation source. This, paired with advanced data science techniques, allowed for the development of chemometric models for the accurate quantification of several analytes of interest (NO 3 – , NO 2 – , and PO 4 3– ) in highly turbid solutions with solids loadings of up to 20 wt %. This work focuses on offline sample measurement and characterization as an initial step toward the development of online monitoring capabilities. Chemical systems of interest were focused on nuclear waste at the Hanford Site, which represents highly complex matrices that could realize significant processing benefits through the integration of online monitoring.

Felmy, Heather M. [Pacific Northwest National Labo↗
DOE OSTI2021

Evidence of a coupled electron-phonon liquid in NbGe 2

Whereas electron-phonon scattering relaxes the electron’s momentum in metals, a perpetual exchange of momentum between phonons and electrons may conserve total momentum and lead to a coupled electron-phonon liquid. Such a phase of matter could be a platform for observing electron hydrodynamics. Here we present evidence of an electron-phonon liquid in the transition metal ditetrelide, NbGe 2 , from three different experiments. First, quantum oscillations reveal an enhanced quasiparticle mass, which is unexpected in NbGe 2 with weak electron-electron correlations, hence pointing at electron-phonon interactions. Second, resistivity measurements exhibit a discrepancy between the experimental data and standard Fermi liquid calculations. Third, Raman scattering shows anomalous temperature dependences of the phonon linewidths that fit an empirical model based on phonon-electron coupling. We discuss structural factors, such as chiral symmetry, short metallic bonds, and a low-symmetry coordination environment as potential design principles for materials with coupled electron-phonon liquid.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Metal ion dopant-induced famatinite to chalcostibite phase transformation of copper antimony sulphide colloidal nanostructures: effect on photophysical and pseudocapacitance properties

Here, the strategic doping of transition metal ions into copper antimony sulphide (CAS) semiconducting nanostructures can significantly influence their photophysical and pseudocapacitive properties, for which there are few reports and therefore is the focus of this study. Accordingly, highly crystalline metal ion (Mn 2+ , Fe 2+ , Co 2+ , Ni 2+ and Zn 2+ ) doped off-stoichiometric copper rich/poor, antimony-rich/poor, and sulphur-poor CAS nanostructures (10–23 nm) were grown via colloidal (hot-injection) synthesis using metal diethyldithiocarbamate precursors. Importantly, metal ion doping significantly influences the structure and composition of the off-stoichiometric CAS nanostructures. Data from powder X-ray diffraction, Raman spectroscopy, high-resolution scanning/transmission electron microscopy, and energy dispersive X-ray spectroscopy confirm that the heavier metal ion dopants induce a novel phase transformation from famatinite (fCAS) to chalcostibite (cCAS) nanostructures. The influence of the metal ion dopants is also observed in the optical properties of as-synthesized nanostructures. This involves blue-shifted ultraviolet-visible absorption, reduced Urbach tailing, and tunable bandgaps between 2.17 and 2.38 eV. Also, the doped nanostructures display broad visible-near infrared photoluminescence via a triple radiative pathway with relatively short decay lifetimes between 0.2 and 6.1 ns. This is mediated by electronic transitions involving intrinsic (copper/antimony/sulphur interstitial) and extrinsic (metal ion interstitial) defect states. Additionally, electrodes prepared from Mn 2+ -doped fCAS nanostructures show enhanced pseudocapacitance via Na+ surface adsorption and intercalation relative to undoped fCAS electrodes, while Zn 2+ -doped cCAS electrodes exhibit pseudocapacitance via a combination of Na+ surface adsorption, intercalation, and redox reactions. These electrodes exhibit reduced charge transfer resistance, improved electronic conductivity and notably enhanced specific capacitance (∼222 F g −1 ), and charge transport, as measured in 1 M Na 2 SO 4 electrolyte via cyclic voltammetry and electrochemical impedance spectroscopy. To this end, the discovery of the metal ion-induced phase transformation presents a new avenue for optimizing the functional properties of fCAS and cCAS nanostructures, highlighting the critical role of metal ion-related defects in controlling the optical and electrochemical properties, towards potential solar absorption and energy storage applications.

25 ENERGY STORAGE↗
DOE OSTI2026

Design and Commissioning of a Deuterium-Tritium Gas Delivery System for Muon Catalyzed Fusion in a Diamond Anvil Cell

We report the design, commissioning, and operation of deuterium-deuterium (DD) and deuterium-tritium (DT) gas delivery systems developed to load a diamond anvil cell (DAC) beam target for muon-catalyzed fusion (muCF). The DAC approach enables DT fuel to be compressed to GPa pressures at more than twice the liquid density and heated from cryogenic temperatures through 500 K, opening access to a substantially expanded parameter range for muCF kinetics and yield measurements. In this approach, DT is cryo-condensed to a liquid in a minichamber and then compressed in the DAC using a helium-driven pneumatic membrane, achieving high pressures in a millimeter-scale DT sample volume. A DD gas delivery system was designed and used to validate the experimental apparatus, measure the gas quantities needed for filling, develop operational experience, and collect kinetics and yield data with DD targets. The DT gas delivery system adds tritium-specific capabilities for inventory minimization, secondary containment, and activity monitoring. The DT system integrates depleted uranium storage beds and a liquid helium cryogenic condenser used for pressure building and cryopumping. High-purity delivery is provided by a rapid-response palladium permeator. The system is housed in a helium-atmosphere glovebox held at negative pressure with continuous cleanup. We present the process and instrumentation design, a failure modes and effects analysis (FMEA), and data from the experiment's in situ Raman spectrometer, which provides direct confirmation of target loading and composition through the optically clear diamond anvils. The 2024 and 2025 DT campaigns achieved repeatable target fills and operation with no measurable tritium releases to the stack, demonstrating safe, high-purity DT loading at novel density-temperature conditions for muCF studies.

Koukina, Elena [Acceleron Fusion]↗
DOE OSTI2020

Enabling Microscale Processing: Combined Raman and Absorbance Spectroscopy for Microfluidic On-Line Monitoring

Microfluidics have many potential applications including characterization of chemical processes on a reduced scale, spanning the study of reaction kinetics using on-chip liquid–liquid extractions, sample pretreatment to simplify off-chip analysis, and for portable spectroscopic analyses. The use of in situ characterization of process streams from laboratory-scale and microscale experiments on the same chemical system can provide comprehensive understanding and in-depth analysis of any similarities or differences between process conditions at different scales. A well-characterized extraction of Nd(NO 3 ) 3 from an aqueous phase of varying NO 3– (aq) concentration with tributyl phosphate (TBP) in dodecane was the focus of this microscale study and was compared to an earlier laboratory-scale study utilizing counter current extraction equipment. Here, we verify that this same extraction process can be followed on the microscale using spectroscopic methods adapted for microfluidic measurement. Concentration of Nd (based on UV–vis) and nitrate (based on Raman) was chemometrically measured during the flow experiment, and resulting data were used to determine the distribution ratio for Nd. Extraction distributions measured on the microscale were compared favorably with those determined on the laboratory scale in the earlier study. Both micro-Raman and micro-UV–vis spectroscopy can be used to determine fundamental parameters with significantly reduced sample size as compared to traditional laboratory-scale approaches. This leads naturally to time, cost, and waste reductions.

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

Data-driven analysis of relight variability of jet fuels induced by turbulence

For safety purposes, reliable reignition of aircraft engines in the event of flame blow-out is a critical requirement. Typically, an external ignition source in the form of a spark is used to achieve a stable flame in the combustor. However, such forced turbulent ignition may not always successfully relight the combustor, mainly because the state of the combustor cannot be precisely determined. Uncertainty in the turbulent flow inside the combustor, inflow conditions, and spark discharge characteristics can lead to variability in sparking outcomes even for nominally identical operating conditions. Prior studies have shown that of all the uncertain parameters, turbulence is often dominant and can drastically alter ignition behavior. For instance, even when different fuels have similar ignition delay times, their ignition behavior in practical systems can be completely different. In practical operating conditions, it is challenging to understand why ignition fails and how much variation in outcomes can be expected. The focus of this work is to understand relight variability induced by turbulence for two different aircraft fuels, namely Jet-A and a variant named C1. A detailed, previously developed simulation approach is used to generate a large number of successful and failed ignition events. Using this data, the cause of misfire is evaluated based on a discriminant analysis that delineates the difference between turbulent initial conditions that lead to ignition or failure. From the discriminant analysis, a compressed sensing algorithm is then applied to help pinpoint the locations of relevant turbulent features. Findings from the discriminant analysis are confirmed with the time history of near kernel properties. Next, a clustering strategy is used to identify ignition and misfire modes. With this approach, it was determined that the cause of ignition failure is different for the two fuels. While it was found that Jet-A is influenced by fuel entrainment, C1 was found to be more sensitive to small scale turbulence features. Finally, a larger variability is found in the ignition modes of C1, which can be subject to extreme events induced by kernel breakdown.

42 ENGINEERING↗
DOE OSTI2020

Rapid Identification of X-ray Diffraction Patterns Based on Very Limited Data by Interpretable Convolutional Neural Networks

Large volumes of data from material characterizations call for rapid and automatic data analysis to accelerate materials discovery. Herein, we report a convolutional neural network (CNN) that was trained based on theoretical data and very limited experimental data for fast identification of experimental X-ray diffraction (XRD) patterns of metal–organic frameworks (MOFs). To augment the data for training the model, noise was extracted from experimental data and shuffled; then it was merged with the main peaks that were extracted from theoretical spectra to synthesize new spectra. For the first time, one-to-one material identification was achieved. Theoretical MOFs patterns (1012) were augmented to a whole data set of 72 864 samples. It was then randomly shuffled and split into training (58 292 samples) and validation (14 572 samples) data sets at a ratio of 4:1. For the task of discriminating, the optimized model showed the highest identification accuracy of 96.7% for the top 5 ranking on a test data set of 30 hold-out samples. Neighborhood component analysis (NCA) on the experimental XRD samples shows that the samples from the same material are clustered in groups in the NCA map. Analysis on the class activation maps of the last CNN layer further discloses the mechanism by which the CNN model successfully identifies individual MOFs from the XRD patterns. Furthermore, this CNN model trained by the data augmentation technique would not only open numerous potential applications for identifying XRD patterns for different materials, but also pave avenues to autonomously analyze data by other characterization tools such as FTIR, Raman, and NMR spectroscopies.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Direct fabrication and characterization of vertically stacked Graphene/h-BN/Graphene tunnel junctions

We have used a lithography free technique for the direct fabrication of vertically stacked two-dimensional (2D) material-based tunnel junctions and characterized by Raman, AFM, XPS. We fabricated Graphene/h-BN/Graphene devices by direct deposition of graphene (bottom layer), h-BN (insulating barrier) and graphene (top layer) sequentially using a plasma enhanced chemical vapor deposition on Si/SiO 2 substrates. The thickness of the h-BN insulating layer was varied by tuning the plasma power and the deposition time. Samples were characterized by Raman, AFM, and XPS. The I-V data follows the barrier thickness dependent quantum tunneling behavior for equally doped graphene layers. The resonant tunneling behavior was observed at room temperature for oppositely doped graphene layers where hydrazine and ammonia were used for n-doping of one of the graphene layers. The resonance with negative differential conductance occurs when the band structures of the two electrodes are aligned. The doping effect of the resonant peak is observed for varying doping levels. The results are explained according to the Bardeen tunneling model.

2D-materials↗
DOE OSTI2020

Simulation of Continental Shallow Cumulus Populations Using an Observation-Constrained Cloud-System Resolving Model

Continental shallow cumulus (ShCu) clouds observed on 30 August 2016 during the Holistic Interactions of Shallow Clouds, Aerosols, and Land-Ecosystems (HI-SCALE) field campaign are simulated by using an observation-constrained cloud-system resolving model. On this day, ShCu forms over Oklahoma and southern Kansas and some of these clouds transition to deeper, precipitating convection during the afternoon. We apply a four-dimensional ensemble-variational (4DEnVar) hybrid technique in the Community Gridpoint Statistical Interpolation (GSI) system to assimilate operational data sets and unique boundary layer measurements including a Raman lidar, radar wind profilers, radiosondes, and surface stations collected by the U.S. Department of Energy's (DOE) Atmospheric Radiation Measurement (ARM) Southern Great Plains (SGP) atmospheric observatory into the Weather Research and Forecasting (WRF) model to ascertain how improved environmental conditions can influence forecasts of ShCu populations and the transition to deeper convection. Independent observations from aircraft, satellite, as well as ARM's remote sensors are used to evaluate model performance in different aspects. Several model experiments are conducted to identify the impact of data assimilation (DA) on the prediction of clouds evolution. The analyses indicate that ShCu populations are more accurately reproduced after DA in terms of cloud initiation time and cloud base height, which can be attributed to an improved representation of the ambient meteorological conditions and the convective boundary layer. Extending the assimilation to 18 UTC (local noon) also improved the simulation of shallow-to-deep transitions of convective clouds.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Excited Rydberg states in MoSe 2 /WSe 2 heterostructures

The functional form of Coulomb interactions in the transition metal dichalcogenides (TDMs) and other van der Waals solids is critical to many of their unique properties, e.g. strongly-correlated electron states, superconductivity and emergent ferromagnetism. This paper presents measurements of key excitonic energy levels in MoSe 2 /WSe 2 heterostructures. These measurements are obtained from resonance Raman experiments on specific Raman peaks only observed at excited states of the excitons. This data is used to validate a model of the Coulomb potential in these structures which predicts the exciton energies to within ~5 meV. This model is used to determine the effect of heterostructure formation on the single-particle band gaps of the layers and will have a wide applicability in designing the next generation of more complex TDM structures.

Materials Science↗
DOE OSTI2022

Correlative piezoresponse and micro-Raman imaging of CuInP 2 S 6 –In 4/3 P 2 S 6 flakes unravels phase-specific phononic fingerprint via unsupervised learning

Characterizing the novel properties of layered van der Waals materials is key for their application in functional devices. A better understanding of this type of material requires correlative imaging of diverse nanoscale material properties. Within this class of materials, CuInP 2 S 6 (CIPS) has received a significant degree of interest due to its ionically mediated room temperature ferroelectricity. Moreover, it is possible to form stable self-assembled heterostructures of ferroelectric CuInP 2 S 6 (CIPS) and non-ferroelectric (i.e., lacking Cu) In 4/3 P 2 S 6 (IPS) phases, by controlling the targeted composition and kinetics of synthesis. In this work, we present a correlative nanometric imaging study of the phononic modes and piezoelectricity of the phase-separated thin heteroepitaxial CIPS/IPS flakes. Here, we show that it is possible to isolate the different phononic modes of the two phases by spatially correlating them with their distinct ferroelectric behavior. The coupling of our experimental data with unsupervised learning statistical methods enables unraveling specific Raman peaks that are characteristic of each chemical phase (CIPS and IPS) present in the composite sample, discarding the less significant ones.

correlative microscopy↗
DOE OSTI2025

Using Neural Networks to Identify Mixture Components in Hyperspectral Reflectance Data

Neural networks have been employed to identify materials of interest from hyperspectral data (generally imagery) based on their unique spectral signatures. This approach assumes that there is a single material that is standing out from the rest of the spectrum to be identified. However, pixels often contain more than one material, or a material of interest may itself be a mixture of multiple materials. Neural networks are only as good as the data used to train them, and it takes a great deal of work in the laboratory to identify, make, and measure all potential mixtures of interest. Thus, researchers often calculate synthetic spectra using algorithms with varying degrees of fidelity to the physics that govern the interactions between light and multiple materials. In this work, we have (1) adapted a neural network designed to identify mixture components from Raman spectroscopy to work with visible to near‐infrared reflectance data and (2) tested three common mixture algorithms to determine the most accurate and least computationally expensive method to build synthetic training datasets. With our initial test dataset, we have achieved accuracies of > 90% and found that the synthetic training dataset produced using the Hapke mixture model provides the best results.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2020

Theoretical study of the electronic, thermodynamic, and thermo-conductive properties of y-LiAlO2 with 6Li isotope substitutions for tritium production

Lithium aluminate has attracted researchers’ interests due to its wide applications. The structural, electronic, optical, lattice phonon thermodynamic, and thermo-conductive properties of ?-LiAlO2 with 6Li-isotope substitution are investigated by density functional theory and lattice phonon dynamics. The calculated results show that ?-LiAlO2 possesses a wide band-gap of 4.63 eV. The valence band is mainly formed by p orbitals of Li, O, and Al. The calculated lattice thermal conductivity of ?-LiAlO2 is found to be in good agreement over a wide range of temperatures with the available experimental data. The calculated dielectric matrix shows anisotropic behavior along z and x (or y) axes. Due to the wide band-gap, the optical conductivity of ?-LiAlO2 is mainly contributed from the electron hopping between valence-conduction bands. Substitution of 7Li with 6Li isotope in ?-LiAlO2 leads to observable differences in the lattice phonon frequencies at higher frequencies (>8THz) and to slight changes in corresponding thermal conductivity and the infrared and Raman spectra which are in good agreement with the measured data. The relevance of these properties for tritium production through 6Li absorbing neutron in nuclear reactors is discussed.

ab initio thermodynamics, ?-LiAlO2 and 6Li-isotope↗