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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Single crystal structure, vibrational spectroscopy, gas sorption and antimicrobial properties of a new inorganic acidic diphosphates material (NH 4 ) 2 Mg(H 2 P 2 O 7 ) 2 • 2 H 2 O

We report on the successful synthesis of diammonium magnesium dihydrogendiphosphate (V) dihydrate compound (NH 4 ) 2 Mg(H 2 P 2 O 7 ) 2 •2H 2 O using a wet chemical route. Single crystal X-ray diffraction analysis and micro Raman spectroscopy are employed to characterize the compound. We demonstrate, using a multidisciplinary approach, that this compound is ideal for carbon dioxide (CO 2 ) capture in addition to other anthropogenic gasses. We show here -from both an experimental as well as from a density functional theory (DFT) calculations routes- the potential for adopting this compound into domestic air-conditioning units (ACUs). From these experiments, the resistance to bacterial growth is also investigated, which is critical for the adoption of this compound in ACUs. Our compound exhibits a higher methane (CH 4 ) sorptivity as compared to CO 2 at 25 °C and 45 °C under pressures up to 50 bars. Furthermore, DFT electronic structure calculations are used to compute the main structural and electronic properties of the compound, taking into consideration the characteristics of the identified pores as a function of the progressive CO 2 vs. CH 4 loadings. Finally, the antibacterial assay reveals a strong antibacterial activity against the tested Gram-positive and Gram-negative bacteria, with a large zone of inhibition against the tested E. Coli, S. Aureus and K. Pneumonia

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Trace-gas Spectroscopy of Methane on a Silicon Photonic Chip

Recent advances in hybrid integrated silicon photonic (SiPh) technologies are enabling the migration of conventional free-space optical spectroscopic sensors onto a compact on-chip platform [1-3]. In addition to the small spatial footprint and power efficiency, we envision such sensors to be scalably manufactured using existing CMOS-compatible foundry processes, thus providing disruptive SWaP-C (size, weight, power, and cost) benefits in contrast to commercially available optical sensors. Initial demonstration of evanescent TDLAS (tunable diode laser absorption spectroscopy) of methane (CH4) on a passive SiPh waveguide has indicated minimum fractional absorption of (αL)min = 3.3×10-5 Hz-1/2, which is on-par with state-of-art open-path TDLAS sensor systems [4]. Given the general recent movement toward cleaner fuels, CH4 fugitive emissions monitoring is of significant interest given the extremely high radiative forcing potential [5]. For a nominal waveguide length of 30 cm with Γ = 25 % evanescent exposure, this corresponds to ~ 10 ppmv detection sensitivity at 1 s integration time, and further sensitivity enhancement is expected with even longer waveguides, as the laser RIN typically dominates our measurements at nominal waveguide lengths. Despite the excellent sensitivities for short-term integration periods, long-term measurements (> 10 s) are potentially limited on a silicon platform due to the high material thermo-optic coefficient, resulting in significant susceptibility of Fabry-Perot etalons to drift in the presence of even small (~ 1 mK) thermal fluctuations. To this end, customized spectral fitting algorithms have played a significant role in both fringe drift mitigation and peak detection fidelity (e.g. in the presence of a passing CH4 plume), which are crucial for enhancing long-term stability without the need for frequent sensor recalibration. A variety of spectral algorithms have been designed for this purpose, and details will be presented at the meeting.

03 NATURAL GAS↗
DOE OSTI2023

On-line Measurement of Hydrogen Gas using Raman Spectroscopy for Process Gas Systems

Advanced reprocessing schemes such as the Zircex process are important for continued development of the nuclear fuel cycle. The hydrochlorination reaction of the Zircex process flow sheet for metallic fuels has a known off-gas stream of H 2 (g) and HCl. The flow sheet can be simplified through HCl recycling, which requires detection and quantification of any residual H 2 (g) for safety and purity. In this work, commercially available Raman spectroscopy was applied for low-level, on-line detection of H 2 (g) in process gas streams, and parameters were adjusted to optimize the H 2 (g) Raman signal. Increasing the number of scans and exposure time in the spectrometer increased the signal-to-noise ratio of the H 2 (g) Raman signal, while the gas flow rate was optimized at 2.3 L/min. The limit of detection for H 2 (g) was estimated to be 2,100 ppm H 2 (g) in an N 2 (g) background. This scoping study for the application of Raman spectroscopy for on-line measurements of H 2 (g) shows that H 2 (g) can be detected at low levels (approximately 5% of the lower explosive limit (LEL)) in flowing gas streams.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

The crystal orientation of THF clathrates in nano-confinement by in situ polarized Raman spectroscopy

Gas hydrates form at high pressure and low temperatures in marine sediments and permafrost regions of the earth. Despite forming in nanoporous structures, gas hydrates have been extensively studied only in bulk. Understanding nucleation and growth of gas hydrates in nonporous confinement can help create ways for storage and utilization as a future energy source. Herein, we introduce a new method for studying crystal orientation/tilt during tetrahydrofuran (THF) hydrate crystallization under the influence of nano-confinement using polarized Raman spectroscopy. Uniform cylindrical nanometer size pores of anodic aluminum oxide (AAO) are used as a model nano-confinement, and hydrate experiments are performed in a glass microsystem for control of the flash hydrate nucleation kinetics and analysis via in situ polarized Raman spectroscopy. The average THF hydrate crystal tilt of 56 ± 1° and 30.5 ± 0.5° were observed for the 20 nm and 40 nm diameter pores, respectively. Crystal tilt observed in 20 and 40-nanometer-size pores was proportional to the pore diameter, resulting in lower tilt relative to the axis of the confinement at larger diameter pores. Finally, the results indicate that the hydrates nucleation and growth mechanism can depend on the nanoconfinement size. A 1.6 ± 0.01 °C to 1.8 ± 0.01 °C depression in melting point compared to the bulk is predicted using the Gibbs–Thomson equation as a direct effect of nucleation in confinement on the hydrate properties.

25 ENERGY STORAGE↗
DOE OSTI2020

Microsolvation in V + (H 2 O) n Clusters Studied with Selected-Ion Infrared Spectroscopy

Gas phase ion-molecule clusters of the form V + (H 2 O) n (n = 1-30) are produced by laser vaporization in a supersonic expansion. These ions are analyzed and mass-selected with a time-of-flight mass spectrometer and investigated with infrared laser photodissociation spectroscopy. The small clusters (n ≤ 7) are studied with argon tagging, while the larger clusters are studied via the elimination of water molecules. The vibrational spectra for the small clusters include only free O-H stretching vibrations, while larger clusters exhibit red-shifted hydrogen bonding vibrations. The spectral patterns reveal that the coordination around V + ions is completed with four water molecules. A symmetric square-planar structure forms for the n = 4 ion, and this becomes the core ion in larger structures. Clusters up to n = 8 have mostly two-dimensional structures, but hydrogen bonding networks evolve to three-dimensional structures in larger clusters. The free O-H vibration of AAD (acceptor-acceptor-donor) coordinated surface molecules converges to a frequency near that of bulk water by the cluster size of n = 30. However, the splitting of this vibration for AAD- versus AD-coordinated molecules is still different compared to other singly-charged or doubly-charged cation-water clusters. Finally, this indicates that cation identity and charge-site location in the cluster can produce discernible spectral differences for clusters in this size range.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Fiber optic coupled multipass gas minicell, design assembly thereof

A method directs a gas of interest into a minicell and uses an emitting laser to produce laser emission light that is directed into the minicell and onto the gas of interest. The laser emission light is reflected within the cell to make multipasses through the gas of interest. After the multipasses through the gas of interest the laser light is analyzed to produces gas spectroscopy data. The minicell receives the gas of interest and a transmitting optic connected to the minicell that directs a beam into the minicell and onto the gas of interest. A receiving optic connected to the minicell receives the beam from the gas of interest and directs the beam to an analyzer that produces gas spectroscopy data.

42 ENGINEERING↗
DOE OSTI2015

Comparison of beam emission spectroscopy and gas puff imaging edge fluctuation measurements in National Spherical Torus Experiment

In this study, the close physical proximity of the Gas Puff Imaging (GPI) and Beam Emission Spectroscopy (BES) diagnostics on the National Spherical torus Experiment (NSTX) is leveraged to directly compare fluctuation measurements, and to study the local effects of the GPI neutral deuterium puff during H-mode plasmas without large Edge Localized Modes. The GPI and BES views on NSTX provide partially overlapping coverage of the edge and scrape-off layer (SOL) regions above the outboard midplane. The separation in the toroidal direction is 16°, and field lines passing through diagnostic views are separated by ∼20 cm in the direction perpendicular to the magnetic field. Strong cross-correlation is observed, and strong cross-coherence is seen for frequencies between 5 and 15 kHz. Also, probability distribution functions of fluctuations measured ∼3 cm inside the separatrix exhibit only minor deviations from a normal distribution for both diagnostics, and good agreement between correlation length estimates, decorrelation times, and structure velocities is found at the ±40% level. While the two instruments agree closely in many respects, some discrepancies are observed. Most notably, GPI normalized fluctuation levels exceed BES fluctuations by a factor of ∼9. BES mean intensity is found to be sensitive to the GPI neutral gas puff, and BES normalized fluctuation levels for frequencies between 1 and 10 kHz are observed to increase during the GPI puff.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Method for calibration-free scanned-wavelength modulation spectroscopy for gas sensing

A method of calibration-free scanned-wavelength modulation spectroscopy (WMS) absorption sensing is provided by obtaining absorption lineshape measurements of a gas sample on a sensor using 1f-normalized WMS-2f where an injection current to an injection current-tunable diode laser (TDL) is modulated at a frequency f, where a wavelength modulation and an intensity modulation of the TDL are simultaneously generated, extracting using a numerical lock-in program and a low-pass filter appropriate band-width WMS-nf (n=1, 2, . . . ) signals, where the WMS-nf signals are harmonics of the f, determining a physical property of the gas sample according to ratios of the WMS-nf signals, determining the zero-absorption background using scanned-wavelength WMS, and determining non-absorption losses using at least two of the harmonics, where a need for a non-absorption baseline measurement is removed from measurements in environments where collision broadening has blended transition linewidths, where calibration free WMS measurements without knowledge of the transition linewidth is enabled.

47 OTHER INSTRUMENTATION↗
DOE OSTI2016

Perforated hollow-core optical waveguides for on-chip atomic spectroscopy and gas sensing

A hollow-core waveguide structure for on-chip atomic spectroscopy is presented. The devices are based on Anti-Resonant Reflecting Optical Waveguides and may be used for a wide variety of applications which rely on the interaction of light with gases and vapors. The designs presented here feature short delivery paths of the atomic vapor into the hollow waveguide. They also have excellent environmental stability by incorporating buried solid-core waveguides to deliver light to the hollow cores. Completed chips were packaged with an Rb source and the F = 3 ≥ F′ = 2, 3, 4 transitions of the D2 line in {sup 85}Rb were monitored for optical absorption. Maximum absorption peak depths of 9% were measured.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Terahertz Spectroscopy of Gas Mixtures with Dual Quantum Cascade Laser Frequency Combs

Terahertz laser frequency combs based on quantum cascade lasers provide coherent, broadband, electrically pumped, THz radiation sources for use in future spectroscopic applications. In this work, we explore the feasibility of such lasers in a dual-comb spectroscopy configuration for the detection of multiple molecular samples in the gas phase. The lasers span approximately 180 GHz of optical bandwidth, centered at 3.4 THz, with submilliwatt total optical power. One of the main advantages of dual-comb spectroscopy is its high speed, which opens up the possibility for direct observations of chemical reaction dynamics in the terahertz spectral region. As a proof-of-concept, we recorded continuously evolving spectra from gas mixtures with 1 ms temporal resolution.

42 ENGINEERING↗
DOE OSTI2016

DEVELOPING ATMOSPHERIC RETRIEVAL METHODS FOR DIRECT IMAGING SPECTROSCOPY OF GAS GIANTS IN REFLECTED LIGHT. I. METHANE ABUNDANCES AND BASIC CLOUD PROPERTIES

Upcoming space-based coronagraphic instruments in the next decade will perform reflected light spectroscopy and photometry of cool directly imaged extrasolar giant planets. We are developing a new atmospheric retrieval methodology to help assess the science return and inform the instrument design for such future missions, and ultimately interpret the resulting observations. Our retrieval technique employs a geometric albedo model coupled with both a Markov chain Monte Carlo Ensemble Sampler ( emcee ) and a multimodal nested sampling algorithm ( MultiNest ) to map the posterior distribution. This combination makes the global evidence calculation more robust for any given model and highlights possible discrepancies in the likelihood maps. As a proof of concept, our current atmospheric model contains one or two cloud layers, methane as a major absorber, and a H{sub 2}–He background gas. This 6-to-9 parameter model is appropriate for Jupiter-like planets and can be easily expanded in the future. In addition to deriving the marginal likelihood distribution and confidence intervals for the model parameters, we perform model selection to determine the significance of methane and cloud detection as a function of expected signal-to-noise ratio in the presence of spectral noise correlations. After internal validation, the method is applied to realistic spectra of Jupiter, Saturn, and HD 99492c, a model observing target. We find that the presence or absence of clouds and methane can be determined with high confidence, while parameter uncertainties are model dependent and correlated. Such general methods will also be applicable to the interpretation of direct imaging spectra of cloudy terrestrial planets.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

The thermally induced decarboxylation mechanism of a mixed-oxidation state carboxylate-based iron metal–organic framework

Investigations into a thermally generated decarboxylation mechanism for metal site activation and the generation of mesopores in a carboxylate iron-based MOF, PCN-250, have been conducted. PCN-250 exhibits an interesting oxidation state change during thermal treatment under inert atmospheres or vacuum conditions, transitioning from an Fe(III)3 cluster to a Fe(II)Fe(III) 2 cluster. To probe this redox event and discern a mechanism of activation, a combination of thermogravimetric analysis, gas sorption, scanning electron microscopy, 57 Fe Mössbauer spectroscopy, gas chromatography-mass spectrometry, and X-ray diffraction studies were conducted. The results suggest that the iron-site activation occurs due to ligand decarboxylation above 200 °C. This is also consistent with the generation of a missing cluster mesoporous defect in the framework. The resulting mesoporous PCN-250 maintains high thermal stability, preserving crystallinity after multiple consecutive high-temperature regeneration cycles. Additionally, the thermally reduced PCN-250 shows improvements in the total uptake capacity of methane and CO 2 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

In-gas-jet laser spectroscopy with S 3 -LEB

The Super Separator Spectrometer-Low Energy Branch (S 3 -LEB) is a low-energy radioactive ion beam experiment under commissioning as part of the GANIL-SPIRAL2 facility. It will be used for the production and study of exotic nuclei by in-gas laser ionization and spectroscopy (IGLIS), decay spectroscopy, and mass spectrometry. Here, we report recent results from the off-line commissioning of S 3 -LEB, including first laser spectroscopy measurements in both the gas cell and the supersonic gas jet, the determination of the transport efficiency of laser ions from the gas cell through the RFQ chain, and time-of-flight measurements with the multi-reflection time-of-flight mass spectrometer PILGRIM. The measurements were performed using erbium, introduced by evaporation from a heated filament in the gas environment. The reported laser spectroscopy results include a characterization of the pressure broadening in the gas cell, proof-of-principle isotope shift measurements, and hyperfine-structure measurements.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2017

Enabling chip-scale trace gas sensing systems with silicon photonics

Tunable laser trace-gas spectroscopy has been effectively used in both environmental and medical applications, for its sensitivity and specificity. We’ll describe how contemporary silicon photonics manufacturing and assembly are leveraged for a cost-effective miniaturized spectroscopic sensor platform, and outline uses in fugitive methane emissions monitoring.

03 NATURAL GAS↗
DOE OSTI2022

Disentangling the chemistry of Australian plant exudates from a unique historical collection

For thousands of years, the unique physicochemical properties of plant exudates have defined uses in material culture and practical applications. Native Australian plant exudates, including resins, kinos, and gums, have been used and continue to be used by Aboriginal Australians for numerous technical and cultural purposes. A historic collection of well-preserved native Australian plant exudates, assembled a century ago by plant naturalists, gives a rare window into the history and chemical composition of these materials. Here we report the full hierarchical characterization of four genera from this collection, Xanthorrhoea, Callitris, Eucalyptus, and Acacia, from the local elemental speciation, to functional groups and main molecular markers. We use high-resolution X-ray Raman spectroscopy (XRS) to achieve bulk-sensitive chemical speciation of these plant exudates, including insoluble, amorphous, and cross-linked fractions, without the limitation of invasive and/or surface specific methods. Combinatorial testing of the XRS data allows direct classification of these complex natural species as terpenoid, aromatic, phenolic, and polysaccharide materials. Differences in intragenera chemistry was evidenced by detailed interpretation of the XRS spectral features. We complement XRS with Fourier-transform infrared (FT-IR) spectroscopy, gas chromatography–mass spectrometry (GC-MS), and pyrolysis–GC-MS (Py-GC-MS). This multimodal approach provides a fundamental understanding of the chemistry of these natural materials long used by Aboriginal Australian peoples.

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

G-LiHT Campaign Leaf Sample details & photos, March 2017: Puerto Rico

This data package includes details of leaves sampled for leaf spectra and chemistry from 5 sites in Puerto Rico, in March of 2017. Sunlit canopy and shaded leaves of 66 species were collected. Data for each sample includes species, leaf age, type of analysis (spectroscopy, gas exchange, chemistry), sample number and sample photographs. The data package includes a spreadsheet with sample information and a zip file of photographs (1.6 GB). This data was collected as part of the 2017 BNL–G-LiHT leaf spectra campaign. See related datasets for leaf spectral reflectance and transmittance, leaf mass area (LMA), and leaf chemistry. Note that leaf sample details are also included in related datasets.

54 ENVIRONMENTAL SCIENCES↗