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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
NASA NTRS2000

Benchmark of FDNS CFD Code For Direct Connect RBCC Test Data

Computational Fluid Dynamics (CFD) analysis results are compared with experimental data from the Pennsylvania State University's (PSU) Propulsion Engineering Research Center (PERC) rocket based combined cycle (RBCC) rocket-ejector experiments. The PERC RBCC experimental hardware was in a direct-connect configuration in diffusion and afterburning (DAB) operation. The objective of the present work was to validate the Finite Difference Navier Stokes (FDNS) CFD code for the rocket-ejector mode internal fluid mechanics and combustion phenomena. A second objective was determine the best application procedures to use FDNS as a predictive/engineering tool. Three-dimensional CFD analysis was performed. Solution methodology and grid requirements are discussed. CFD results are compared to experimental data for static pressure, Raman Spectroscopy species distribution data and RBCC net thrust and specified impulse.

Ruf, J. H.↗
NASA NTRS2001

Validation of Temperature Measurements from the Airborne Raman Ozone Temperature and Aerosol Lidar During SOLVE

The Airborne Raman Ozone, Temperature and Aerosol Lidar (AROTEL) participated in the recent Sage III Ozone Loss and Validation Experiment (SOLVE) by providing profiles of aerosols, polar stratospheric clouds (PSCs), ozone and temperature with high vertical and horizontal resolution. Temperatures were derived from just above the aircraft to approximately 60 kilometers geometric altitude with a reported vertical resolution of between 0.5 and 1.5 km. The horizontal footprint varied from 4 to 70 km. This paper explores the measurement uncertainties associated with the temperature retrievals and makes comparisons with independent, coincident, measurements of temperature. Measurement uncertainties range from 0.1 K to approximately 4 K depending on altitude and integration time. Comparisons between AROTEL and balloon sonde temperatures retrieved under clear sky conditions using both Rayleigh and Raman scattered data showed AROTEL approximately 1 K colder than sonde values. Comparisons between AROTEL and the Meteorological Measurement System (MMS) on NASA's ER-2 show AROTEL being from 2-3 K colder for altitudes ranging from 14 to 18 km. Temperature comparisons between AROTEL and the United Kingdom Meteorological Office's model showed differences of approximately 1 K below approximately 25 km and a very strong cold bias of approximately 12 K at altitudes between 30 and 35 km.

Burris, John↗
NASA NTRS2003

CuInS2 Films Deposited by Aerosol-Assisted Chemical Vapor Deposition Using Ternary Single-Source Precursors

Polycrystalline CuInS2 films were deposited by aerosol-assisted chemical vapor deposition using both solid and liquid ternary single-source precursors (SSPs) which were prepared in-house. Films with either (112) or (204/220) preferred orientation, had a chalcopyrite structure, and (112)-oriented films contained more copper than (204/220)-oriented films. The preferred orientation of the film is likely related to the decomposition and reaction kinetics associated with the molecular structure of the precursors at the substrate. Interestingly, the (204/220)-oriented films were always In-rich and were accompanied by a secondary phase. From the results of post-growth annealing, etching experiments, and Raman spectroscopic data, the secondary phase was identified as an In-rich compound. On the contrary, (112)-oriented films were always obtained with a minimal amount of the secondary phase, and had a maximum grain size of about 0.5 micron. Electrical and optical properties of all the films grown were characterized. They all showed p-type conduction with an electrical resistivity between 0.1 and 30 Omega-cm, and an optical band gap of approximately 1.46 eV +/- 0.02, as deposited. The material properties of deposited films revealed this methodology of using SSPs for fabricating chalcopyrite-based solar cells to be highly promising.

Jin, Michael↗
NASA NTRS2003

Purification process for vertically aligned carbon nanofibers

Individual, free-standing, vertically aligned multiwall carbon nanotubes or nanofibers are ideal for sensor and electrode applications. Our plasma-enhanced chemical vapor deposition techniques for producing free-standing and vertically aligned carbon nanofibers use catalyst particles at the tip of the fiber. Here we present a simple purification process for the removal of iron catalyst particles at the tip of vertically aligned carbon nanofibers derived by plasma-enhanced chemical vapor deposition. The first step involves thermal oxidation in air, at temperatures of 200-400 degrees C, resulting in the physical swelling of the iron particles from the formation of iron oxide. Subsequently, the complete removal of the iron oxide particles is achieved with diluted acid (12% HCl). The purification process appears to be very efficient at removing all of the iron catalyst particles. Electron microscopy images and Raman spectroscopy data indicate that the purification process does not damage the graphitic structure of the nanotubes.

Nanotechnology/methods↗
NASA NTRS2004

CuInS2 Films Deposited by Aerosol-Assisted Chemical Vapor Deposition Using Ternary Single-Source Precursors

Polycrystalline CuInS2 films were deposited by aerosol-assisted chemical vapor deposition using both solid and liquid ternary single-source precursors (SSPs) prepared in-house. Films with either (112) or (204/220) preferred orientation were obtained, and compositional analysis showed that (112)-oriented films contained more copper than (204/220)-oriented films. Using X-ray diffraction, the signature of chalcopyrite structure was often confirmed for (112)-oriented films. The preferred orientation of the film is likely related to the decomposition and reaction kinetics associated with the molecular structure of the precursors at the substrate. Interestingly, the (204/220)-oriented films were always accompanied by a secondary phase, which was identified as an unknown In-rich compound from the results of post-growth annealing, etching experiments, and Raman spectroscopic data. By increasing Cu to In ratio in the film, (112)-oriented films were obtained with a maximum grain size of about 0.5 micrometers, and their X-ray diffractions did not show any observable signature of the In secondary phase. Electrical and optical properties of all the films grown were characterized. They all showed p-type conduction with an electrical resistivity between 0.1 omega cm and 30 omega cm, and an optical band gap of 1.46eV +/- 0.02, as deposited. The material properties of deposited films revealed this methodology of using SSPs for fabricating chalcopyrite-based solar cells to be highly promising.

Jin, Michael H.-C.↗
NASA NTRS2005

Chirality Characterization of Dispersed Single Wall Carbon Nanotubes

Raman scattering and optical absorption spectroscopy are used for the chirality characterization of HiPco single wall carbon nanotubes (SWNTs) dispersed in aqueous solution with the surfactant sodium dodecylbenzene sulfonate. Radial breathing mode (RBM) Raman peaks for semiconducting and metallic SWNTs are identified by directly comparing the Raman spectra with the Kataura plot. The SWNT diameters are calculated from these resonant peak positions. Next, a list of (n, m) pairs, yielding the SWNT diameters within a few percent of that obtained from each resonant peak position, is established. The interband transition energies for the list of SWNT (n, m) pairs are calculated based on the tight binding energy expression for each list of the (n, m) pairs, and the pairs yielding the closest values to the corresponding experimental optical absorption peaks are selected. The results reveal that (1, 11), (4, 11), and (0, 11) as the most probable chiralities of the semiconducting nanotubes. The results also reveal that (4, 16), (6, 12) and (8, 8) are the most probable chiralities for the metallic nanotubes. Directly relating the Raman scattering data to the optical absorption spectra, the present method is considered the simplest technique currently available. Another advantage of this technique is the use of the E(sup 8)(sub 11) peaks in the optical absorption spectrum in the analysis to enhance the accuracy in the results.

Namkung, Min↗
DOE OSTI2021

Enabling phase quantification of anhydrous cements via Raman imaging

The phase composition of Portland cements is typically determined using conventional techniques like X-ray Diffraction (XRD) Rietveld analysis, optical microscopy point counting, and electron microscopy. However, these techniques have several limitations that may affect their accuracy in certain sample-specific scenarios. Here, we report a highly accurate phase quantification of 11 different types of commercial, anhydrous cements using a new and complementary technique: Raman imaging. Specifically, for the 4 principal phases, composition from our extensive data (250,000 Raman spectra per sample, error < 0.71%) and those obtained from XRD Rietveld and supplier data have high coefficients of determination (R{sup 2} > 0.98, mean deviation <2%). Additionally, we also quantify 8 secondary phases present in cement clinkers (gypsum, anhydrite, bassanite, syngenite, dolomite, calcite, quartz, and portlandite) with a high degree of confidence, thereby demonstrating that Raman imaging is a highly versatile tool for anhydrous phase quantification in a broad variety of cements.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Modern insights into the mechanisms of neptunium oxalate decomposition

Neptunium oxalate (Np(C 2 O 4 ) 2 ·6H 2 O) is a historically relevant solid phase used in nuclear processing as a precursor for neptunium dioxide (NpO 2 ). Although Np oxalate has been synthesized and used for NpO 2 production for decades, the thermal decomposition mechanism of this phase remains poorly understood and has not been evaluated in over 30 years. Conflicting reports in historical literature suggest either a direct conversion from anhydrous oxalate to NpO 2 or a decomposition that includes the formation of Np carbonate or oxidized Np intermediate phases. In this work, we reexamine the decomposition pathway of Np(C 2 O 4 ) 2 ·6H 2 O using thermal analysis coupled with evolved gas analysis and temperature-dependent Raman spectroscopy to elucidate decomposition mechanisms and intermediate phases using modern analytical techniques. Thermal analysis revealed a three-stage decomposition process, including dehydration below 200 °C, oxalate breakdown between 170 and 370 °C, and NpO 2 formation by 500 °C. However, an unidentified plateau in the thermal data was observed during measurements. Raman spectroscopy confirmed the stages of decomposition, and in the analysis of potential intermediate phases, no carbonate phases or Np 2 O 5 were identified. Raman data suggest that residual oxalate or nonstoichiometric oxide are present during decomposition before pure NpO 2 is formed. These findings clarify aspects of the Np oxalate decomposition mechanism and address longstanding discrepancies in the literature, with a specific focus on Np-specific materials chemistry.

Lawson, Kathryn M. [Oak Ridge National Laboratory ↗
NASA NTRS2017

Prediction of Turbulent Temperature Fluctuations in Hot Jets

Large-eddy simulations were used to investigate turbulent temperature fluctuations and turbulent heat flux in hot jets. A high-resolution finite-difference Navier-Stokes solver, WRLES, was used to compute the flow from a 2-inch round nozzle. Several different flow conditions, consisting of different jet Mach numbers and temperature ratios, were examined. Predictions of mean and fluctuating velocities were compared to previously obtained particle image velocimetry data. Predictions of mean and fluctuating temperature were compared to new data obtained using Raman spectroscopy. Based on the good agreement with experimental data for the individual quantities, the combined quantity turbulent heat flux was examined.

large-eddy simulations↗
NASA NTRS2017

Prediction of Turbulent Temperature Fluctuations in Hot Jets

Large-eddy simulations were used to investigate turbulent temperature fluctuations and turbulent heat flux in hot jets. A high-resolution finite-difference Navier-Stokes solver, WRLES, was used to compute the flow from a 2-inch round nozzle. Several different flow conditions, consisting of different jet Mach numbers and temperature ratios, were examined. Predictions of mean and fluctuating velocities were compared to previously obtained particle image velocimetry data. Predictions of mean and fluctuating temperature were compared to new data obtained using Raman spectroscopy. Based on the good agreement with experimental data for the individual quantities, the combined quantity turbulent heat flux was examined.

hot jets↗
NASA NTRS1985

Raman scattering from phonons and magnons in magnetic semiconductors, MnTe

Comparisons are made between theoretical and experimental data on laser Raman scattering by phonons and two-magnons in antiferromagnetic and paramagnetic phases of MnTe. The study was performed specifically to characterize the magnetic exchange coupling constants of the Mn ions in the samples. Crystal MnTe samples were bombarded with an Ar ion laser beam to obtain spectrometer and photon counter data. One E(2g) phonon with a room temperature energy of 178/cm and a two-magnon peak of 360/cm were observed in the Raman spectrum. A spin wave dispersion relation is presented for the spectrum. Finally, a Monte Carlo technique was used to calculate the two-magnon joint density of states that best fits the experimental data.

Mobasser, S. R.↗
NASA NTRS2009

Evaluation of the OMI Cloud Pressures Derived from Rotational Raman Scattering by Comparisons with other Satellite Data and Radiative Transfer Simulations

In this paper we examine differences between cloud pressures retrieved from the Ozone Monitoring Instrument (OMI) using the ultraviolet rotational Raman scattering (RRS) algorithm and those from the thermal infrared (IR) Aqua/MODIS. Several cloud data sets are currently being used in OMI trace gas retrieval algorithms including climatologies based on IR measurements and simultaneous cloud parameters derived from OMI. From a validation perspective, it is important to understand the OMI retrieved cloud parameters and how they differ with those derived from the IR. To this end, we perform radiative transfer calculations to simulate the effects of different geophysical conditions on the OMI RRS cloud pressure retrievals. We also quantify errors related to the use of the Mixed Lambert-Equivalent Reflectivity (MLER) concept as currently implemented of the OMI algorithms. Using properties from the Cloudsat radar and MODIS, we show that radiative transfer calculations support the following: (1) The MLER model is adequate for single-layer optically thick, geometrically thin clouds, but can produce significant errors in estimated cloud pressure for optically thin clouds. (2) In a two-layer cloud, the RRS algorithm may retrieve a cloud pressure that is either between the two cloud decks or even beneath the top of the lower cloud deck because of scattering between the cloud layers; the retrieved pressure depends upon the viewing geometry and the optical depth of the upper cloud deck. (3) Absorbing aerosol in and above a cloud can produce significant errors in the retrieved cloud pressure. (4) The retrieved RRS effective pressure for a deep convective cloud will be significantly higher than the physical cloud top pressure derived with thermal IR.

Vasilkov, Alexander↗
NASA NTRS2007

Single-Shot Scalar-Triplet Measurements in High-Pressure Swirl-Stabilized Flames for Combustion Code Validation

In support of NASA ARMD's code validation project, we have made significant progress by providing the first quantitative single-shot multi-scalar data from a turbulent elevated-pressure (5 atm), swirl-stabilized, lean direct injection (LDI) type research burner operating on CH4-air using a spatially-resolved pulsed-laser spontaneous Raman diagnostic technique. The Raman diagnostics apparatus and data analysis that we present here were developed over the past 6 years at Glenn Research Center. From the Raman scattering data, we produce spatially-mapped probability density functions (PDFs) of the instantaneous temperature, determined using a newly developed low-resolution effective rotational bandwidth (ERB) technique. The measured 3-scalar (triplet) correlations, between temperature, CH4, and O2 concentrations, as well as their PDF s, also provide a high-level of detail into the nature and extent of the turbulent mixing process and its impact on chemical reactions in a realistic gas turbine injector flame at elevated pressures. The multi-scalar triplet data set presented here provides a good validation case for CFD combustion codes to simulate by providing both average and statistical values for the 3 measured scalars.

Kojima, Jun↗
NASA NTRSDate not supplied

Ramdb: The NASA Raman Spectral Database (version 1.00).

Given that, in most instances, minimal sample preparation is required and due to its contactless instrument design, Raman spectroscopy is one of the most versatile vibrational spectroscopic techniques for the chemical analysis of environmental and biological specimens. The diversity of applications of Raman spectroscopy ranges anywhere from art [1] to planetary science missions [2]. The advancement in the use of Raman spectroscopy in Solar System missions, notably in post-mission sample return analysis, requires a spectral library holding the broad range of specimens that could be found in Solar System sources. For this purpose, we have initiated the development of a Raman spectral database (Ramdb) at NASA Ames Research Center. Currently, the database includes experimental and theoretical Raman spectra of PAHs [3, 4], as well as laboratory Raman spectra of amino acids, carbon allotropes, minerals, and analogs relevance to Earth Sciences [5], Exobiology [6], Planetary [7], and Astrochemistry [8] to name just a few examples. Ramdb can be found on the web at www.astrochemistry.org/ramdb, where raw and processed Raman spectra can be downloaded in CSV format. The laboratory Raman spectra are measured using a laser Raman spectrometer (JASCO NRS-5500-532QRI). The Raman instrument is equipped with three excitation lasers, with wavelengths of 405, 532, and 785 nm. A clean silicon substrate is used as the internal standard for wavenumber calibration. Powdered samples were prepared (microscopic >10 um, grounded microscopic < 10 um) on glass slides. Some raw data exhibited a background signal arising as a combination of laser-induced fluorescence from the sample. To correct this background, we developed a Python pipeline that uses open-source Python libraries. Ramdb provides both raw and processed (using Python pipeline) data, which includes tabulated Raman shift transitions and other measurement details. The theoretical Raman band positions of PAHs (pyrene monomers and tetramer clusters) were computed using density functional theory (DFT) with the help of the Gaussian 16 suite of programs [9]. In the near future, Ramdb will serve as a repository of Raman spectral data from Laboratory Astrophysics and Planetary Science experiments involving the irradiation of organic compounds under simulated space and planetary conditions. In addition, online and offline tools will be developed for utilising the database for comparison to the user’s sample.

N Punnakayathil↗
DOE OSTI2025

Spectroscopy of the Hamburg Meteorite, Michigan H4

Spectroscopic studies of the Hamburg (Michigan H4) meteorite using visible–near-infrared (VNIR), mid-infrared (MIR), Raman, and Mössbauer data reproduce the results of more conventional laboratory measurements of petrology and geochemistry. This combination provides general information on the mineral modes of silicates, although spectroscopy was performed on different splits of this meteorite, and varying results may be explained by heterogeneity that is typical of ordinary chondrites. Raman also detects small features assigned to first-order D and G carbon bands, while Mössbauer data show the presence of Fe oxides and carbides. The electron microprobe (EMPA) composition of olivine in this meteorite is accurately measured to be Fo 81.3 , while MIR and Raman closely agree with Fo 80 and Fo 82 , respectively, and Mössbauer, at Fo 60 − Fo 70 , is in the ballpark. Similarly, P. R. Heck et al. report pyroxenes with compositions of Fs 16 Wo 1 , while Raman suggests a somewhat similar composition of Fs 28 Wo 0 . Both VNIR and MIR detect the presence of small amounts of feldspar, while EMPA identifies its composition as An 14 Ab 8 Or 5 . VNIR data were matched to spectral libraries of meteorite and asteroid data and shown to closely match other L and H meteorites. The best spectral matches to the Michigan H4 meteorite are to asteroid classes L/H/LL/URE, EH/EL/AUB, and CO/CV from M. D. Dyar et al.; objects in this group are intermediate in semimajor axis lengths for their orbits. The results highlight the strengths and weaknesses of each technique and show their collective strength when applied together to a single meteorite sample.

58 GEOSCIENCES↗
DOE OSTI2025

Interpretable machine learning models classify minerals via spectroscopy

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

Machine learning↗
NASA NTRS2021

Synthesis and Characterization of Fe(III)-Fe(II)- Mg- Al Smectite Solid Solutions and Implications for Planetary Science

This study demonstrates the synergies and limits of multiple measurement types for the detection of smectite chemistry and oxidation state on planetary surfaces to infer past geochemical conditions. Smectite clay minerals are common products of water-rock interactions throughout the solar system, and their detection and characterization provides important clues about geochemical conditions and past environments if sufficient information about their composition can be discerned. Here, we synthesize and report on the spectroscopic properties of a suite of smectite samples that span the intermediate compositional range between Fe(II), Fe(III), Mg, and Al end-member species using bulk chemical analyses, X-ray diffraction, Vis/IR reflectance spectroscopy, UV and green-laser Raman spectroscopy, and Mössbauer spectroscopy. Our data show that smectite composition and the oxidation state of octahedral Fe can be reliably identified in the near infrared on the basis of combination and fundamental metal-OH stretching modes between 2.1–2.9 μm, which vary systematically with chemistry. Smectites dominated by Mg or Fe(III) have spectrally distinct fundamental and combination stretches, whereas Al-rich and Fe(II)-rich smectites have similar fundamental minima near 2.76 μm, but have distinct combination M-OH features between 2.24 and 2.36 μm. We show that with expanded spectral libraries that include intermediate composition smectites and both Fe(III) and Fe(II) oxidation states, more refined characterization of smectites from MIR data is now possible, as the position of the 450 cm–1 absorption shifts systematically with octahedral Fe content, although detailed analysis is best accomplished in concert with other characterization methods. Our data also provide the first Raman spectral libraries of smectite clays as a function of chemistry, and we demonstrate that Raman spectroscopy at multiple excitation wavelengths can qualitatively distinguish smectite clays of different structures and can enhance interpretation by other types of analyses. Our sample set demonstrates how X-ray diffraction can distinguish between dioctahedral and trioctahedral smectites using either the (02,11) or (06,33) peaks, but auxiliary information about chemistry and oxidation state aids in specific identifications. Finally, the temperature-dependent isomer shift and quadrupole splitting in Mössbauer data are insensitive to changes in Fe content but reliability differentiates Fe within the smectite mineral structure.

Valerie K Fox↗