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At least 163 records · Page 9

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DOE OSTI2022

Determination of the structure of lithium niobosilicate glasses by molecular dynamics simulation with a new Nb-O potential

A partial charge empirical potential for the Nb-O pair has been developed based on existing parameters of other pairs in a Teter potential to enable molecular dynamics simulations of both lithium niobate crystal and lithium niobosilicate glasses. The developed potential is capable of describing structural features of lithium niobosilicate glasses in a wide composition range, including niobium coordination number and bond length, density, bond angle distribution, polyhedral distribution and fraction of bridging oxygen. Furthermore, the results obtained using this new potential show good agreement with experimental data of density and structure from Raman spectroscopy of lithium niobosilicate glasses and X-ray absorption spectroscopy near Nb K-edge.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Glassy carbon formation from pyrolysis of polymeric coatings on fiber-optic sensors

Deploying fiber-optic sensors in nuclear reactors requires a detailed understanding of radiation effects on the fiber materials and the transmitted signals. Previous work has shown large wavelength shifts in the reflected spectra obtained from polymer-coated fiber-optic temperature sensors exposed to high neutron fluences. The sensor drift resulting from these wavelength shifts cannot be explained by radiation effects on fused silica glass. These shifts are hypothesized to be caused by the conversion of the polymeric fiber coating to a glassy carbon via radiolysis and/or pyrolysis and subsequent radiation-induced compaction. Here, thermal degradation of these polymeric coatings was studied to provide insight into the potential origins of the sensor drift phenomenon. Acrylate- and polyimide-coated fibers were heated under various temperatures (250–1300 °C) and environments (oxidative and inert), and the resulting coating products were characterized via mass-loss data, scanning electron microscope imaging, and Raman spectroscopy. Results suggest that the polymer decomposition product of both coating types, at least under inert conditions, is indeed a glassy carbon. Analytical models that account for radiation-induced glassy carbon coating compaction show significant compressive fiber strains and predicted wavelength shifts that agree well with experimental measurements, providing additional evidence that supports the hypothesized origins of the sensor drift.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Mechanistic Studies of the Oxidation of Cyclohexene to 2-Cyclohexen-1-one over ALD Prepared Titania Supported Vanadia

Selective oxidation of cyclohexene to 2-cyclohexen-1-one over titania supported vanadia (VO x /TiO 2 ) has been studied using temperature dependent in-situ FTIR spectroscopy in both the presence and absence of oxygen. The VO x /TiO 2 samples were prepared using one atomic layer deposition (ALD) cycle and characterized by Raman spectroscopy. In-situ FTIR data for the oxidation of cyclohexene and perdeuterocyclohexene allow for the formulation of a molecular level reaction mechanism, which is initiated by the transfer of an allyl hydrogen. Oxidation of perdeuterocyclohexene provides a direct probe of the formation of OD and HDO moieties that support the involvement of specific steps in the proposed mechanism. The presence of gas phase oxygen does not lead to a change in the products versus anaerobic conditions. However, gas phase oxygen is significantly incorporated in the CO 2 over-oxidation product above ~250 °C. Data were also obtained with cyclohexene epoxide as the reactant in an effort to determine whether there is a parallel reaction pathway, which is initiated by C=C activation in cyclohexene, that involves cyclohexene epoxide as an intermediate. Furthermore, though a minor pathway involving a cyclohexene epoxide intermediate cannot be ruled out, these data demonstrate that, under experimental conditions, the dominant pathway from cyclohexene to cyclohexene-1-one is initiated by an allyl-H activation step and does not involve an epoxide intermediate.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Evidence of distinct nonpolar/polar ordering at long/short ranges in relaxor ferroelectrics

Distinct atomic nonpolar/polar ordering is determined at long, intermediate, and short ranges using synchrotron x-ray diffraction, Raman scattering, and pair distribution function data in K 0.5 Na 0.5 NbO 3 -doped BaTiO 3 -based relaxor ferroelectrics, viz., (1 - x) Ba 0.9 Sr 0.1 TiO 3 -x KNN 50. Two different polar phases with distinct symmetries are identified at short/intermediate ranges for x = 0.10, where a monoclinic phase at short ranges gradually transforms into a rhombohedral phase at intermediate ranges. Here, in contrast, a nonpolar phase with average cubic symmetry is found to be stable at long ranges for a wide temperature range (100 ≤ T ≤ 500 K). The polar behavior of short/intermediate-range ordering is quantified in terms of the amplitude of ferroelectric phonon mode $Γ^-_4$ (q = 0, 0, 0) (which corresponds to the zone center of the cubic Brillouin zone). The amplitude of the $Γ^-_4$ phonon mode increases with decreasing temperature, suggesting the enhancement of ferroelectric polarization at short/intermediate ranges on lowering temperatures. Enhanced ferroelectric polarization at low temperature is also visible and evident by ferroelectrostriction and is quantified by the increase in magnitude of spontaneous volume ferroelectrostriction. Consequently, Zero thermal expansion is observed at low temperatures.

36 MATERIALS SCIENCE↗

NASA NTRS1971

Lidar applications to pollution studies.

This paper discusses the application of lidar (laser radar) to the measurement of air pollution. Lidar techniques and instrumentation utilizing elastic, Raman, and fluorescence scattering are discussed. Data showing measurements of the mixing of particulate pollutants in the atmosphere are presented. These data include: simultaneous two-wavelength results, isopleths showing the temporal dynamics of particulate mixing, measurements of the top of the earth's mixing layer, and measurements in a valley with restricted circulation and mixing. All measurements are compared with simultaneous radiosonde and/or aircraft-mounted temperature probe support. In addition, a second generation lidar system presently under development is described.

Mccormick, M. P.↗

NASA NTRS2003

In-SITU Raman Spectroscopy of Single Microparticle Li-Intercalation Electrodes

Modifications in the vibrational properties of a single microparticle of LiMn2O4 induced by extraction and subsequent injection of Li(+) into the lattice have been monitored in situ via simultaneous acquisition of Raman scattering spectra and cyclic voltammetry data in 1M LiC1O4 solutions in ethylene carbonate (EC):diethyl carbonate (DEC) mixtures (1:1 by volume). Statistical analyses of the spectra in the range 15 < SOD < 45%, where SOD represents the state of discharge (in percent) of the nominally fully charged material, i.e. lambda-MnO2, were found to be consistent with the coexistence of two distinct phases of lithiated metal oxide in agreement with information derived from in situ X-ray diffraction (XRD) measurements involving more conventional battery-type electrodes.

Dokko, Kaoru↗

NASA NTRS2004

Turbulent Jet Flames Into a Vitiated Coflow

Examined is the vitiated coflow flame, an experimental condition that decouples the combustion processes of flows found in practical combustors from the associated recirculating fluid mechanics. The configuration consists of a 4.57 mm diameter fuel jet into a coaxial flow of hot combustion products from a lean premixed flame. The 210 mm diameter coflow isolates the jet flame from the cool ambient, providing a hot environment similar to the operating conditions of advanced combustors; this important high temperature element is lacking in the traditional laboratory experiments of jet flames into cool (room) air. A family of flows of increasing complexity is presented: 1) nonreacting flow, 2) all hydrogen flame (fuel jet and premixed coflow), and 3) set of methane flames. This sequence of experiments provides a convenient ordering of validation data for combustion models. Laser Raman-Rayleigh-LIF diagnostics at the Turbulent Diffusion Flame laboratory of Sandia National Laboratories produced instantaneous multiscalar point measurements. These results attest to the attractive features of the vitiated coflow burner and the well-defined boundary conditions provided by the coflow. The coflow is uniform and steady, isolating the jet flame from the laboratory air for a downstream distance ranging from z/d = 50-70. The statistical results show that differential diffusion effects in this highly turbulent flow are negligible. Complementing the comprehensive set of multiscalar measurements is a parametric study of lifted methane flames that was conducted to analyze flame sensitivity to jet and coflow velocity, as well as coflow temperature. The linear relationship found between the lift-off height and the jet velocity is consistent with previous experiments. New linear sensitivities were found correlating the lift-off height to coflow velocity and temperature. A blow-off study revealed that the methane flame blows off at a common coflow temperature (1260 K), regardless of coflow or jet velocity. An explanation for this phenomenon is that entrainment of ambient air at the high lift-off heights prevents autoignition. Analysis of the results suggests that flame stabilization occurs through a combination of flame propagation, autoignition, and localized extinction processes. Proposed is an expanded view of distributed reaction combustion based on analysis of the distributions of probe volume conditions at the stabilization region of the lifted hydrogen and methane flames. Turbulent eddies the size of the flame thickness mix fuel and hot coflow across the flame front, thereby enhancing the reaction zone with autoignition of reactants at elevated temperatures; this is the reverse effect of turbulent flames in ambient air, where intense turbulence in cool mixtures result in localized extinction. Each of the three processes (i.e., flame propagation, autoignition and localized extinction) contributes to flame stabilization in varying degrees, depending on flow conditions.

Holdeman, James D.↗

NASA NTRS2005

A Compact Instrument for Remote Raman and Fluorescence Measurements to a Radial Distance of 100 m

Compact remote spectroscopic instruments that could provide detailed information about mineralogy, organic and biomaterials on a planetary surface over a relatively large area are desirable for NASA s planetary exploration program. Ability to explore a large area on the planetary surfaces as well as in impact craters from a fixed location of a rover or lander will enhance the probability of selecting target rocks of high scientific contents as well as desirable sites in search of organic compounds and biomarkers on Mars and other planetary bodies. We have developed a combined remote inelastic scattering (Raman) and laser-induced fluorescence emission (LIFE) compact instrument capable of providing accurate information about minerals, organic and biogenic materials to a radial distance of 100 m. Here we present the Raman and LIFE (R-LIFE) data set.

Sharma, S. K.↗

NASA NTRS2002

High-Pressure Gaseous Burner (HPGB) Facility Completed for Quantitative Laser Diagnostics Calibration

A gas-fueled high-pressure combustion facility with optical access, which was developed over the last 2 years, has just been completed. The High Pressure Gaseous Burner (HPGB) rig at the NASA Glenn Research Center can operate at sustained pressures up to 60 atm with a variety of gaseous fuels and liquid jet fuel. The facility is unique as it is the only continuous-flow, hydrogen-capable, 60-atm rig in the world with optical access. It will provide researchers with new insights into flame conditions that simulate the environment inside the ultra-high-pressure-ratio combustion chambers of tomorrow's advanced aircraft engines. The facility provides optical access to the flame zone, enabling the calibration of nonintrusive optical diagnostics to measure chemical species and temperature. The data from the HPGB rig enables the validation of numerical codes that simulate gas turbine combustors, such as the National Combustor Code (NCC). The validation of such numerical codes is often best achieved with nonintrusive optical diagnostic techniques that meet these goals: information-rich (multispecies) and quantitative while providing good spatial and time resolution. Achieving these goals is a challenge for most nonintrusive optical diagnostic techniques. Raman scattering is a technique that meets these challenges. Raman scattering occurs when intense laser light interacts with molecules to radiate light at a shifted wavelength (known as the Raman shift). This shift in wavelength is unique to each chemical species and provides a "fingerprint" of the different species present. The facility will first be used to gather a comprehensive data base of laser Raman spectra at high pressures. These calibration data will then be used to quantify future laser Raman measurements of chemical species concentration and temperature in this facility and other facilities that use Raman scattering.

Nguyen, Quang-Viet↗

DOE OSTI2020

Measurement of the angular dependence of the spontaneous Raman scattering in anisotropic crystalline materials using spherical samples: Potassium dihydrogen phosphate as a case example

A specialized experimental configuration was created to allow for more-accurate characterization of the spontaneous Raman scattering properties in anisotropic materials. This need stems from the challenges, arising from the complexity of light propagation, in obtaining accurate measurements of the angular dependence of the Raman scattering cross section in birefringent materials. The nonlinear optical material KH 2 PO 4 (KDP) is used as a model medium. Our report is motivated by the need to improve our understanding and management of transverse stimulated Raman scattering in KDP crystals and its deuterated analog, DKDP, typically used for frequency conversion and polarization control in large-aperture laser systems. Key to this experimental platform is the use of high-quality spherical samples that enable one to measure the Raman scattering cross section in a wide range of geometries using only a single sample. The effect of polarization rotation of both the pump light and the collected Raman signal must be carefully considered in data analysis and can give rise to artifacts, which can, in part, be mitigated by reducing the input and collection cone angles.

47 OTHER INSTRUMENTATION↗

DOE OSTI2025

An infrared, Raman, and X-ray database of battery interphase components

Further improvements to lithium-ion and emerging battery technologies can be enabled by an improved understanding of the chemistry and working mechanisms of interphases that form at electrochemically active battery interfaces. However, it is difficult to collect and interpret spectra of interphases for several reasons, including the presence of a variety of compounds. To address this challenge, we herein present a vibrational spectroscopy and X-ray diffraction data library of ten compounds that have been identified as interphase constituents in lithium-ion or emerging battery chemistries. The data library includes attenuated total reflectance Fourier transform infrared spectroscopy, Raman spectroscopy, and X-ray diffraction data, collected in inert atmospheres provided by custom sample chambers. The data library presented in this work (and online repository) simplifies access to reference data that is otherwise either diffusely spread throughout the literature or non-existent, and provides energy storage researchers streamlined access to vital interphase-relevant data that can accelerate battery research efforts.

25 ENERGY STORAGE↗

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 OSTI2023

A generative adversarial network (GAN) approach to creating synthetic flame images from experimental data

Not Available

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2018

Optical Characterization of Fuel Injection in a Flame Tube Combustor Using a GE TAPS Injector Configuration

This paper presents results in which we compare fuel staging and its effect on fuel spray pattern, velocity and speciation during combustion for several inlet conditions using a GE TAPS injector configuration. Planar laser-induced fluorescence (PLIF), particle image velocimetry (PIV) and phase Doppler interferometry (PDI) were used to investigate spray patterns and velocity. The 2D PIV provides slices in the flow of axial-vertical or axial horizontal velocity components. With 3D PDI, we obtained 3 components of velocity, and fuel drop sizes. Chemiluminescence imaging and spontaneous Raman scattering (SRS) were used to investigate flame structure, species location and relative species concentration. Phase Doppler and PIV data were acquired using scatter from fuel droplets; therefore, those data were obtained only at the pilot-only test points. Raman measurements were acquired only at 10/90 split points to avoid droplets.

optical diagnostics↗

NASA NTRS2018

Flame Tube Testing of a GEA TAPS Injector: Effects of Fuel Staging on Combustor Fuel Spray Patterns, Flow Structure, and Speciation

GE TAPS↗

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↗