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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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NASA NTRS2024

Raman spectroscopy of Ryugu particles and their extracted residues: Fluorescence background characteristics and similarities to CI chondrites

We present here an investigation of Ryugu particles recovered by the Hayabusa2 space mission and their extracted carbonaceous acid residues using Raman spectroscopy. Raman parameters of Ryugu intact grains and their acid residues are characterized by broad D (defect induced) and G (graphite) band widths, indicating the presence of polyaromatic carbonaceous matter with low thermal maturity. Raman spectra of Ryugu particles and CI (type 1) chondrites exhibit stronger laser-induced fluorescence backgrounds compared to Type 2 and Type 3 carbonaceous chondrites. The high fluorescence signatures and wide bandwidths of the D and G bands of Ryugu intact grains are similar to the Raman spectra observed in CI chondrites, reflecting the low structural order of their aromatic carbonaceous matter, and strengthening the link between Ryugu particles and CI chondrites. The high fluorescence background intensity of the Ryugu particles is due to multiple causes, but it is likely that the relative abundance of geometry-bearing macromolecular organic matter in total organic carbon contents makes a large contribution to the fluorescence intensities. Locally observed high fluorescence in the acid-extracted residues of Ryugu is due to nitrogen-bearing outlier phase. The high fluorescence signature is one consequence of the low degree of thermal maturity of the organic matter and supports evidence that the Ryugu particles have escaped significant parent body thermal metamorphism.

Ryugu particles↗
NASA NTRS1989

Structural comparison of nickel electrodes and precursor phases

A summary of previous Raman spectroscopic results and a discussion of important structural differences in the various phases of active mass and active mass precurors are presented. Raman spectra provide unique signatures for these phases, and allow one to distinguish each phase, even when the compound is amorphous to X-rays (i.e., does not scatter X-rays because of a lack of order and/or small particle size). The structural changes incurred during formation, charge and discharge, cobalt addition, and aging will be discussed and related to electrode properties. Important structural differences include NiO2 layer stacking, nonstoichiometry (especially cation-deficit nonstoichiometry), disorder, dopant content, and water content. The results indicate that optimal nickel active mass is non-close packed and nonstoichiometric. The formation process transforms precursor phases into this structure. Therefore, the precursor disorder, or lack thereof, influences this final active mass structure and the rate of formation. Aging processes induce structural change which is believed to be detrimental. The role of cobalt addition can be appreciated in terms of structures favored or stabilized by the dopant. In recent work, the in situ Raman technique to characterize the critical structural parameters was developed. An in situ method relates structure, electrochemistry, and preparation. In situ Raman spectra of cells during charge and discharge, either during cyclic voltammetry or under constant current conditions were collected. With the structure-preparation knowledge and the in situ Raman tool, it will be possible to define the structure-property-preparation relations in more detail. This instrumentation has application to a variety of electrode systems.

Cornilsen, Bahne C.↗
NASA NTRS2001

Characterization of a Structural Transformation of Carbon Nanotube Materials by Raman Spectroscopy

Raman spectra of carbon nanotubes and carbon microstructure materials synthesized on Si substrates by pulsed laser vaporization have been measured in the range of 50/cm to 4500/cm with the excitation of He-Ne laser. It is found that the formation of nanotubes depends strongly on the growth temperatures and high quality multi-wall and single-wall nanotubes were produced at 700 and 990 C, respectively. The Raman spectra of one sample grown at 700 C were found to be dependent on the excitation intensity. The spectra of the sample suggest that the structure is similar to that of multi-wall nanotubes at low excitation intensity (2.5 kW/sq cm) and it converts to the structure of single-wall nanotubes at higher intensity (25 kW/sq cm). Measurements taken while cycling the light intensity indicate a reversible structural transition.

Cui, Y.↗
NASA NTRS1988

Aromatic components in cometary materials

The Raman spectra of interplanetary dust particles (IDPs) collected in the stratosphere show that two bands at about 1350 and 1600 delta/cm and a broader feature between 2200 and 3300 delta/cm that are characteristic of aromatic molecular units with ordered domains smaller than 25 A in diameter. This suggests that the carbonaceous material in IDPs may be similar to the polymeric component seen in meteorites, where this material is thought to consist of aromatic molecular units that are randomly interlinked by short aliphatic bridges. The features in the Raman spectra of IDPs are similar in position, and relative strength to interstellar infrared emission features that have been attributed to vibrational transitions in free molecular polycyclic aromatic hydrocarbons. Taken together, these observations suggest that some fraction of the carbonaceous materials in IDPs may have been produced in circumstellar dust shells and only slightly modified in interstellar space.

Allamandola, Louis J.↗
NASA NTRSDate not supplied

Classifying Agnostic Biosignatures using Raman, VNIR, and Elemental Data

How can we use our current wealth of terrestrial data, encompassing biogenic and abiogenic systems, to determine the distinguishing properties of life? SCOBI (Statistical Classification of Biosignature Information) uses machine learning techniques to algorithmically identify combinations of measurements that are “indicative of life”. A set of ~1000 observations, comprising elemental abundance, isotopic fractionation, VNIR reflectance, and (in progress) Raman spectra, have been assembled from existing literature and databases. The observations cover systems classified as “indicative alive” (e.g., cells, vegetation), “indicative non-alive” (e.g., fossils, teeth), “mixed indicative” (e.g., soil, pond water), or “non-indicative” (e.g., rocks, meteorites). VNIR data was preprocessed by linear interpolation from 400-2100 nm and smoothed with a Savitzky-Golay filter. To limit the amount of Earth-biochemistry-specific (non-agnostic) information included, the first five spectral features extracted were number of peaks, number of troughs, mean reflectance, mean peak width, and broadest peak width. To help further emphasize agnostic biosignatures, Earth-specific features such as chlorophylls have been manually flagged so that feature importance with and without them can be compared. Classifiers including k-nearest neighbors (KNN), Gaussian Naïve Bayes (GNB), logistic regression (LR), random forest (RF), and support vector machine (SVM) were implemented, as was a combination voting classifier. Performance metrics included false positive rates, false negative rates, and AUC with 50-50 test/train splits (Monte Carlo simulations). Key takeaways from this stage, prior to the inclusion of Raman spectra, are (1) the overall success rate of 0.933 AUC was most heavily influenced by the elemental abundance data; and (2) VNIR reflectance had the lowest classification performance with 0.52 AUC (58% of objects correctly classified). The next steps are to complete integration of Raman spectral data and to improve the approach to pre-processing and feature extraction for both types of spectral data, such as automated baseline removal, whole spectrum matching, and dimensionality reduction.

Biosignatures↗
NASA NTRS1978

Infrared spectra of molecules and materials of astrophysical interest

The Raman spectra of gaseous, liquid and solid, and infrared spectra of gaseous and solid isopropylamine-d sub 0 and -d sub 2 was investigated between 4000 and 50 cm superscript -1. Differences between the spectrum of the solid phase and that of the fluid phases were interpreted in terms of an equilibrium between low energy s-trans and high energy gauche conformers, and a complete vibrational assignment was proposed for the s-trans conformer. The far infrared spectra of the gaseous compounds contained bands due to the asymmetric amino and coupled methyl torsions; the assignment of these bands was aided by observation of a number of two quantum transitions for each vibrational mode. The asymmetric potential functions were calculated, which resulted in values for the enthalpy differences between conformers in the gaseous phase of 446 and 523 callmole for the sub 0 -d and -d sub 2 compounds, respectively. The methyl torsional potential function of isopropylamine-d sub 0 was calculated which led to a value for the barrier height to internal rotation of the methyl rotors of 4.23 + or - 0.06 kcal/mole. Values for the ideal gas thermodynamic functions were calculated over a range of temperatures.

Durig, J. R.↗
NASA NTRS1975

Vibrational spectra and structure of biphosphine and biphosphine-d4

Infrared and Raman spectra have been obtained for biphosphine and biphosphine-d4 in both solid and vapor phases. From the spectral data, it is concluded that only one conformer exists in both solid and fluid phases and that this is the gauche conformer. A normal-coordinate analysis has also been performed, in which the 24 vibrational frequencies of the two isotopes have been fitted by 10 force constants to an overall average error of 1.0%. The PED indicates that there is practically no mixing of the normal modes in the P2H4 molecule but the P-P stretch and the PD2 wagging modes are extensively mixed for the P2D4 molecule.

Odom, J. D.↗
NASA NTRS1972

Vibrational spectra and structure of azomethane and azomethane-d6.

The infrared and Raman spectra of azomethane and azomethane-d(6) were examined in detail. Vibrational data provided definitive verification of a trans-structure with C(2h) symmetry. A vibrational assignment is proposed for the 24 fundamental modes based upon the observed contours, isotopic shift ratios, and group frequency correlations. Spectra of the polycrystalline samples indicate that there are at least four molecules per unit cell, since a number of the bands were observed to be split into doublets. The crystal also appeared to have a center of symmetry, since mutual exclusion was clearly operative.

Durig, J. R.↗
NASA NTRSDate not supplied

Characterization of Fluorescence Signals in Synthetic Anorthite

In-situ resource utilization (ISRU) is a key capability to enable a long term presence on the Moon and other planetary bodies. For example, efforts have been underway to develop processes to utilize the lunar regolith to produce building materials and extract useful resources. In processes that utilize the regolith directly to produce construction materials, such as in various sintering methods, characterizing the composition of the regolith is important as the composition can affect the optimal process parame-ters. In processes that involve extracting resources such as iron, oxygen, hydrogen, etc., identifying areas with higher abundance of a particular resource will be critical since different regions of the Moon exhibit differing regolith composition. To this end, Ra-man is one technique that can rapidly characterize the mineralogy of rock samples. This technique has al-ready been deployed on Mars to detect various miner-als including olivine, carbonates, phosphates, etc. Besides characterizing the mineralogy, Raman spectra often contain unwanted fluorescence signals that can mask Raman peaks. In some cases, the fluorescence signals are narrow enough to aid in the identification of specific elements in soils. In this work, we explore fluorescence peaks in a synthetic anorthite sample, which are at the same position as Ruby fluorescence peaks attributed to chromium. These fluorescence peaks, as well as similar fluorescence peaks attributed to other elements, could have important implications for ISRU and the mining of critical resources as has been previously described.

Raman Spectroscopy↗
NASA NTRS2006

Raman Scattering Studies in Dilute Magnetic Semiconductor Zn(1-x)Co(x)O

Raman spectra of ZnO and Co substituted Zn1-xCoxO (ZCO) were carried out using the Raman microprobe system with an p.,+ ion laser source of 514.5 nm wavelength. The shift towards the lower frequency side of the nonpolar E210w mode and the broadening due to Co substitution in ZnO were analyzed using the phonon confinement model. The magnetic measurements showed ferromagnetic behavior with the maximum saturation magnetization (1.2micron Beta/ErCo) for 10% Co substitution, which decreased wi th at further increase in Co concentrations. The intensities of E1(LO) at 584 cm-1 and multiphonon modes at 540 cm-1 were increased with an increase in Co substitution. The additional Raman modes in ceramic targets of ZCO spectra for higher concentration of Co substitution (x=15%-20%) were identified to be due to the spinel ZnCo2O4 secondary phase.

Samanta, K.↗
NASA NTRS1988

Raman observations on individual interplanetary dust particles

A Raman study of 20 representative interplanetary dust particles (IDPs) belonging to different infrared spectral classes is discussed. Six different groups of Raman spectra were discerned among the IDPs studied. Groups 1-5 exhibit the Raman signature of poorly crystallized carbonaceous material, with the degree of disorder of this material increasing from group 1 (most ordered) to group 5 (least ordered). Group 1 contains IDPs that have infrared spectra characteristic of olivines, and are deuterium depleted, while those in groups 2, 3, and 4 contain less ordered carbonaceous material and are deuterium enriched, suggesting different carbonaceous carrier phases for deuterium depletions and enrichments. Groups 5 and 6 contain little or no carbonaceous material, with an abundance of deuterium. No obvious relationship was found between Raman groups and infrared classes based on the 10 micron absorption band due to silicates. Because silicates are known to be present, but are not seen, it is presumed that silicate grains are coated with and/or imbedded in carbonaceous material. Several IDPs show broad visible laser-induced photoluminescence, probably produced by a carbonaceous component.

Wopenka, Brigitte↗
NASA NTRS2019

TPSAS-NF1676L-32345-DND

Interest in the use of Raman spectrometers has seen an increase in the fields of geology and planetary sciences due to the non-destructive insight Raman spectra may provide into the molecular makeup of a given sample. Advancements in Raman spectrometer hardware have allowed for compact instruments to have deployment capabilities directly on interplanetary missions, flexible usage conditions requiring no sample collection/preparation, and no need for daylight radiation shielding. As the amount of science which can be collected from a Raman spectrometer in a given amount of time increases, a bottleneck will be created in data analysis which leaves a need for a faster method of spectral data classification. Recent studies have shown that machine learning models are able to solve this problem by achieving high-accuracy classification. Liu et al4 found the convolutional neural network (CNN) held the highest classification accuracy (96% top 5) for single sample Raman data.

A Atkinson↗
NASA NTRS1977

Analysis of torsional spectra of molecules with two internal C3v rotors. IX - The torsional potential functions of isobutene-d0 and -d6

Raman spectra of gaseous isobutene (CH3)2C=CH2 and isobutene-d6 have been recorded between 100 and 500/cm with a resolution of 1/cm, and the far-IR spectra of the same compounds have been recorded over the same frequency range with a resolution of 0.5/cm. Several torsional transitions have been observed for both molecules and these data have been used to determine the torsional potential function based on a semirigid model. Values of average effective barrier were determined for the molecules.

Durig, J. R.↗
NASA NTRS1984

Collisional narrowing effects in the Raman Q-branch spectral profiles of N2, CO, and NO

A description is presented of coherent Raman spectroscopic studies of N2, CO, and NO molecules. It is pointed out that the Q-branch Raman spectra of these simple diatomics are characterized by lines which overlap with increasing pressure as a result of collisional line broadening. Attention is given to Q-branch vibrational spectra and their determination, the spectral line shape of isolated lines, the line overlap regime, fitting laws, and the isotropic Raman spectrum of NO. It is found that the room temperature spectra of the considered molecules at low pressure (approximately 0.2 atm) may be treated as a sum of isolated lines. It is possible to extract J-dependent pressure-broadening coefficients. With increasing pressure, collisional narrowing occurs and the description of the spectrum must include the effects of interference among neighboring lines.

Hurst, W. S.↗
NASA NTRS1977

Analysis of torsional spectra of molecules with two C3v internal rotors. IV - The torsional potential function for propane-d0 and -d3

The Raman spectra of gaseous propane-d0 and -d3 have been recorded between 50 and 3500 cm. Considerable torsional data are reported and used to characterize the torsional potential function based on a semirigid model. The average 'effective' V3 for the propanes is found to be 1139 plus or minus 10/cm. The sine-sine coupling term is similar in magnitude but opposite in sign to the cosine-cosine coupling term in propane-d0.

Durig, J. R.↗