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At least 1,045 records · Page 58
All sourcesNASA NTRSDOE OSTI
NASA NTRS2018

The Gas Composition and Deep Cloud Structure of Jupiter's Great Red Spot

We have obtained high-resolution spectra of Jupiter's Great Red Spot (GRS) between 4.6-5.4 microns using telescopes on Mauna Kea to derive gas abundances and to constrain its cloud structure between 0.5-5 bars. We used line profiles of deuterated methane (CH3D) at 4.66 microns to infer the presence of an opaque cloud at 5 plus or minus 1 bars. From thermochemical models, this is almost certainly a water cloud. We also used the strength of Fraunhofer lines in the GRS to obtain the ratio of reflected sunlight to thermal emission. The level of the reflecting layer was constrained to be at 570 plus or minus 30 millibars based on fitting strong NH3 lines at 5.32 microns. We identify this layer as an ammonia cloud based on the temperature where gaseous NH3 condenses. We found evidence for a strongly absorbing but not totally opaque cloud layer at pressures deeper than 1.3 bars by combining Cassini/CIRS (Composite Infrared Spectrometer) spectra of the GRS at 7.18 microns with ground-based spectra at 5 microns. This is consistent with the predicted level of an NH4SH cloud. We also constrained the vertical profile of H2O and NH3. The GRS spectrum is matched by a saturated H2O profile above an opaque water cloud at 5 bars. The pressure of the water cloud constrains Jupiter's O/H ratio to be at least 1.1 times solar. The NH3 mole fraction is 200 plus or minus 50 ppm (parts per million) for pressures between 0.7-5 bars. Its abundance is 40 ppm at the estimated pressure of the reflecting layer. We obtained 0.8 plus or minus 0.2 ppm for PH3, which is a factor of 2 higher than in the warm collar surrounding the GRS. We detected all five naturally occurring isotopes ofgermanium in GeH4 in the GRS. We obtained an average value of 0.35 plus or minus 0.05 ppb (parts per billion) for GeH4. Finally, we measured 0.8 plus or minus 0.2 ppb for CO in the deep atmosphere.

Bjoraker, G. L.↗
NASA NTRS1994

Infrared spectroscopic measurements of the total column abundance of ethan (C2H6) above Lauder, New Zealand

Total vertical column aboundances of atmospheric ethane (C2H6) have been retrieved form more than 350 high-resolution infrared solar spectra recorded on 129 days between December 1992 and March 1994 at the Network for the Detection of Stratospheric Change (NDSC) station in Lauder, New Zealand (latitude 45.04 deg S, 169.68 deg E, 0.37 km altitude). The results are based on nonlinear least squares fits to narrow spectral intervals containing the unresolved C2H6 nu (sub 7) band (P)Q(sub 3) and (R)Q(sub 0) subbranches at 2976.8 and 2986.7/cm. The measured Lauder column abundances show a pronounced seasonal cycle with a maximum value of (8.6 +/- 0.5) x 10(exp 15) molecules/sq cm in September and a minimum value of (3.8 +/- 0.5) x 10 (exp 15) molecules/sq cm in February. Assuming a realistic vertical distribution for C2H6, these values correspond to surface level volume-mixing ratios of 0.52 and 0.23 ppbv (parts per billion by volume), respectively. The phase and relative amplitude of the Lauder C2H6 seasonal cycle are similar to corresponding values determined from infrared measurements at the Jungfraujoch (46.55 deg N, 7.98 deg E, 3.58 km altitude) and Mauna Loa (latitude 19.5 deg N, longitude 155.6 deg W, 3.5 km altitude) NDSC stations, but the inferred absolute magnitudes of the Lauder surface level mixing ratios during the same season are significantly lower. The Lauder C2H6 measurements are also compared with published southern hemisphere surface level sampling measurements and two-dimensional model calculations.

Rinsland, Curtis P.↗
DOE OSTI2021

Detailed in situ ATR-FTIR spectroscopy study of the early stages of C-S-H formation during hydration of monoclinic C3S

The early stages of tricalcium silicate hydration has been studied by in situ ATR-FTIR spectroscopy. A method for data reduction based on background correction and subtraction of spectra of pure components is presented, which makes it possible to describe the kinetic evolution of the calcium silicate hydrate phase upon hydration with great detail. The results obtained are in full agreement with recently reported, detailed solid-state NMR spectroscopy measurements. As ATR-FTIR spectroscopy does not require any isotope enrichment in order to increase the signal intensities and is a widely available technique, we suggest that our study opens up an avenue towards detailed in situ characterization of hydrating cementitious systems and hydrating systems in general.

36 MATERIALS SCIENCE↗
NASA NTRS1994

Infrared spectoscopy of Triton and Pluto ice analogs: The case for saturated hydrocarbons

The infrared transmission spectra and photochemical behavior of various organic compounds isolated in solid N2 ices, appropriate for applications to Triton ad Pluto, are presented. It is shown that excess absorption in the surface spectra of Triton and Pluto, i.e., absorption not explained by present models incorporating molecules already identified on these bodies (N2, CH4, CO, and CO2), that starts near 4450/cm (2.25 microns) and extends to lower frequencies, may be due to alkanes (C(n)H(2n+2)) and related molecules frozen in the nitrogen. Branched and linear alkanes may be responsible. Experiments in which the photochemstry of N2: CH4 and N2: CH4: CO ices was explored demonsrtrate that the surface ices of Triton and Pluto may contain a wide variety of additional species containing H, C, O, and N. Of these, the reactive molecule diazomethane, CH2N2, is particularly important since it may be largely responsible for the synthesis of larger alkanes from CH4 and other small alkanes. Diazomethane would also be expected to drive chemical reactions involving organics in the surface ices of Triton and Pluto toward saturation, i.e., to reduce multiple CC bonds. The positions and intrinsic strengths (A values) of many of the infrared absorption bands of N2 matrix-isolated molecules of relevance to Triton and Pluto have also been determined. These can be used to aid in their search and to place constraints on their abundances.

Bohn, Robert B.↗
DOE OSTI2019

A Simple Approach for the Synthesis of Cellulose Nanofiber Reinforced Chitosan/PVP Bio Nanocomposite Film for Packaging

The development of chitosan-based food packaging film has been increasing due to its wider availability, biodegradability, low-cost, and renewability. The purpose of this study was to develop cellulose nanofibers (CNFs) reinforced Chitosan/PVP(CHP) green bio nanocomposite film by solvent casting method with enhanced barrier and mechanical property. CNFs of dimension 9–11 nm and 100–200 nm were extracted from jute fibers by directly treating it with HNO{sub 3}–NaNO{sub 2} mixture. Bio nanocomposite films were synthesized with various concentrations of CNFs and evaluated using SEM, TGA/DTG and XRD to analyze the morphology, thermal behavior and crystallinity of bio nanocomposite films. SEM analysis revealed the uniform dispersion of CNFs in CHP matrix. Thermal stability of prepared bio nanocomposite films was improved with the loading of 5 wt% of cellulose nanofibers. ATR(FT-IR) spectra shows physical interaction between all the components of bio nanocomposite film. The bio nanocomposite films were also characterized for physical property like thickness, mechanical testing and barrier properties. The addition of CNFs significantly enhanced the mechanical property of bio nanocomposite films. Furthermore, water and oxygen transmission rate of bio nanocomposite film decreased with the increase in CNFs concentration. Overall the performed studies confirmed, the use of CNFs in polymer matrix makes it possible to produce a flexible, transparent, thermally stable bio nanocomposite film with enhanced mechanical and barrier properties for food packaging applications.

36 MATERIALS SCIENCE↗
NASA NTRS1990

Multi-spectral window radiance observations of Cirrus from satellite and aircraft, November 2, 1986 Project FIRE

High resolution infrared radiance spectra achieved from the NASA ER2 airborne HIS experiment are used to analyze the spectral emissivity properties of cirrus clouds within the 8 to 12 micron atmospheric window region. Observations show that the cirrus emissivity generally decreases with increasing wavenumber (i.e., decreasing wavelength) within this band. A very abrupt decrease in emissivity (increase in brightness temperature) exists between 930/cm (10.8 microns) and 1000/cm (10.0 microns), the magnitude of the change being associated with the cirrus optical thickness as observed by lidar. The HIS observations are consistent with theoretical calculations of the spectral absorption coefficient for ice. The HIS observations imply that cirrus clouds can be detected unambiguously from the difference in brightness temperatures observed within the 8.2 and 11.0 micron window regions of the HIRS sounding radiometer flying on the operational NOAA satellites. This ability is demonstrated using simultaneous 25 km resolution HIRS observations and 1 km resolution AVHRR imagery achieved from the NOAA-9 satellite. Finally, the cirrus cloud location estimates combined with the 6.7 micron channel moisture imagery portray the boundaries of the ice/vapor phase of the upper troposphere moisture. This phase distinction is crucial for infrared radiative transfer considerations for weather and climate models, since upper tropospheric water vapor has little effect on the Earth's outgoing radiation whereas cirrus clouds have a very large attenuating effect.

Smith, William L.↗
NASA NTRS1994

Electronic absorption spectroscopy of matrix-isolated polycyclic aromatic hydrocarbon cations. II. The phenanthrene cation (C14H10+) and its 1-methyl derivative

The ultraviolet, visible, and near infrared absorption spectra of phenanthrene (C14H10), 1-methylphenanthrene [(CH3)C14H9], and their radical ions [C14H10+; (CH3)C14H9+], formed by vacuum-ultraviolet irradiation, were measured in neon matrices at 4.2 K. The associated vibronic band systems and their spectroscopic assignments are discussed. The oscillator strengths were calculated for the phenanthrene ion and found lower than the theoretical predictions. This study presents the first spectroscopic data for phenanthrene and its methyl derivative trapped in a neon matrix where the perturbation of the isolated species by its environment is minimum; a condition crucial to astrophysical applications.

NASA Discipline Exobiology↗
DOE OSTI2025

A structured framework for predicting sustainable aviation fuel properties using liquid-phase FTIR and machine learning

Sustainable aviation fuels have the potential to improve efficiency, reduce emissions, and enhance energy security. To help identify viable sustainable aviation fuels and accelerate research, machine learning models have been developed to predict relevant physicochemical properties. However, many models have limited applicability, leverage data from complex analytical techniques with confined spectral ranges, or use feature decomposition methods that offer limited interpretability. Using liquid-phase Fourier Transform Infrared (FTIR) spectra, this study presents a structured method for creating accurate and interpretable property prediction models for neat molecules, aviation fuels, and blends. Liquid FTIR spectra can be collected quickly and consistently, offering high reliability, sensitivity, and component specificity using less than 2 ml of sample. The method first decomposes FTIR spectra into fundamental building blocks using non-negative matrix factorization (NMF) to enable scientific analysis of FTIR spectra attributes and fuel properties. The NMF features are then used to create five ensemble models for predicting final boiling point, flash point, freezing point, density at 15°C, and kinematic viscosity at -20°C. All models were trained using experimental property data from neat molecules, aviation fuels, and blends. The models accurately predict key properties across a broad range of neat molecules and representative fuels and blends, while enabling interpretation of relationships between compositional elements, such as functional groups or chemical classes, and their resulting properties. This demonstrates strong potential to support sustainable aviation fuel research and development. The models and data are available on an interactive web tool.

Fourier transform infrared spectroscopy↗
NASA NTRS1994

Secular evolution of the vertical column abundances of CHClF2 (HCFC-22) in the Earth's atmosphere inferred from ground-based IR solar observations at the Jungfraujoch and at Kitt Peak, and comparison with model calculations

Series of high-resolution infrared solar spectra recorded at the International Scientific Station of the Jungfraujoch, Switzerland, between 06/1986 and 11/1992, and at Kitt Peak National Observatory, Tucson, Arizona (U.S.A.), from 12/1980 to 04/1992, have been analyzed to provide a comprehensive ensemble of vertical column abundances of CHClF2 (HCFC-22; Freon-22) above the European and the North American continents. The columns were derived from nonlinear least-squares curve fittings between synthetic spectra and the observations containing the unresolved 2 nu(sub 6) Q-branch absorption of CHClF2 at 829.05/cm. The changes versus time observed in these columns were modeled assuming both an exponential and a linear increase with time. The exponential rates of increase at one-sigma uncertainties were found equal to (7.0 +/- 0.35)%/yr for the Junfraujoch data and (7.0 +/- 0.23)%/yr for the Kitt Peak data. The exponential trend of 7.0%/yr found at both stations widely separated in location can be considered as representative of the global increase of the CHClF2 burden in the Earth's atmosphere during the period 1980 to 1992. When assuming two realistic vertical volume mixing ratio profiles for CHClF2 in the troposphere, one quasi constant and the other decreasing by about 13% from the ground to the tropopause, the concentrations for mid-1990 were found to lie between 97 and 111 pptv (parts per trillion by volume) at the 3.58 km altitude of the Jungfraujoch and between 97 and 103 pptv at Kitt Peak, 2.09 km above sea level. Corresponding values derived from calculations using a high vertical resolution-2D model and recently compiled HCFC-22 releases to the atmosphere, were equal to 107 and 105 pptv, respectively, in excellent agreement with the measurements. The model calculated lifetime of CHClF2 was found equal to 15.6 years. The present results are compared critically with similar data found in the literature. On average, the concentrations found here are lower by 15-20% than those derived from in situ investigations; this difference cannot be explained by the absolute uncertainty of +/- 11% assigned presently to the infrared remote measurements.

Zander, R.↗
DOE OSTI2021

Improving Prediction of Peroxide Value of Edible Oils Using Regularized Regression Models

We present four unique prediction techniques, combined with multiple data pre-processing methods, utilizing a wide range of both oil types and oil peroxide values (PV) as well as incorporating natural aging for peroxide creation. Samples were PV assayed using a standard starch titration method, AOCS Method Cd 8-53, and used as a verified reference method for PV determination. Near-infrared (NIR) spectra were collected from each sample in two unique optical pathlengths (OPLs), 2 and 24 mm, then fused into a third distinct set. All three sets were used in partial least squares (PLS) regression, ridge regression, LASSO regression, and elastic net regression model calculation. While no individual regression model was established as the best, global models for each regression type and pre-processing method show good agreement between all regression types when performed in their optimal scenarios. Furthermore, small spectral window size boxcar averaging shows prediction accuracy improvements for edible oil PVs. Best-performing models for each regression type are: PLS regression, 25 point boxcar window fused OPL spectral information RMSEP = 2.50; ridge regression, 5 point boxcar window, 24 mm OPL, RMSEP = 2.20; LASSO raw spectral information, 24 mm OPL, RMSEP = 1.80; and elastic net, 10 point boxcar window, 24 mm OPL, RMSEP = 1.91. The results show promising advancements in the development of a full global model for PV determination of edible oils.

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

Gas phase protonated nicotine is a mixture of pyridine- and pyrrolidine-protonated conformers: implications for its native structure in the nicotinic acetylcholine receptor

The infrared (IR) spectra of gas phase protonated nicotine has been measured in the never-before probed N–H “fingerprint region” (3200–3500 cm -1 ). The protonated molecules generated by an electrospray source are thermalized in the first ion trap with water vapor and He gas at a pre-determined temperature prior to being probed by IR spectroscopy in the second ion trap at 4 K. The IR spectra exhibit two N–H stretching bands which are assigned to the pyridine and pyrrolidine protomers with the aid of high-level electronic structure calculations. This finding is in sharp contrast to previous spectroscopic studies that suggested a single population of the pyridine protomer. The relative populations of the two protomers vary by changing the temperature of the thermalizing trap from 180-300 K. The relative conformer populations at 240 K and 300 K are well reproduced by the theoretical calculations, unequivocally determining that gas phase nicotine is a 3 : 2 mixture of both pyridine and pyrrolidine protomers at room temperature. The thermalizing anhydrous vapor does not result in any population change. It rather demonstrates the catalytic role of water in achieving equilibrium between the two protomers. The combination of IR spectroscopy and electronic structure calculations establish the small energy difference between the pyridine and pyrrolidine protomers in nicotine. Finally, one of the gas phase nicotine pyrrolidine protomers has the closest conformational resemblance among all low-lying energy isomers with the X-ray structure of nicotine in the nicotinic acetylcholine receptor (nAChR).

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

Chemical abundances of the young inner-disc open cluster NGC 6705 observed by APOGEE: sodium-rich and not α-enhanced

Previous results in the literature have found the young inner-disc open cluster NGC 6705 to be mildly α-enhanced. We examined this possibility via an independent chemical abundance analysis for 11 red-giant members of NGC 6705. The analysis is based on near-infrared APOGEE spectra and relies on LTE calculations using spherical model atmospheres and radiative transfer. We find a mean cluster metallicity of $\rm [Fe/H] = +0.13 \pm 0.04$, indicating that NGC 6705 is metal-rich, as may be expected for a young inner-disc cluster. The mean α-element abundance relative to iron is $\rm \langle [\alpha /Fe]\rangle =-0.03 \pm 0.05$, which is not at odds with expectations from general Galactic abundance trends. NGC 6705 also provides important probes for studying stellar mixing, given its turn-off mass of M ∼ 3.3 M ⊙ . Its red giants have low 12 C abundances ([ 12 C/Fe] = −0.16) and enhanced 14 N abundances ([ 14 N/Fe] = +0.51), which are key signatures of the first dredge-up on the red giant branch. An additional signature of dredge-up was found in the Na abundances, which are enhanced by [Na/Fe] = +0.29, with a very small non-LTE correction. The 16 O and Al abundances are found to be near-solar. All of the derived mixing-sensitive abundances are in agreement with stellar models of approximately 3.3 M ⊙ evolving along the red giant branch and onto the red clump. As found in young open clusters with similar metallicities, NGC 6705 exhibits a mild excess in the s-process element cerium with $\rm [Ce/Fe] = +0.13\pm 0.07$.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

N-Silylated Benzothiazolium Dye as a Coupling Agent for Polylactic Acid/Date Palm Fiber Bio-composites

This work proposes a benzothiazole derivative bearing a silane moiety as a new coupling agent for polylactic acid (PLA) reinforced by date palm fibers (DPFs). The bio-composites are prepared by solution blending followed by melt compounding. From the samples produced, a complete characterization is performed including morphological, mechanical and thermal properties as a function of fiber content. The results show that the proposed fiber treatment is an easy and effective method to improve the interfacial properties and fiber dispersion leading to better material performance. For example, the addition of only 1 wt% of the dye–IPTMS to the bleached DPF not only improved the thermal stability of the biocomposites, but also led to a significant increase of the Young’s modulus at 7 wt% and higher torsion modulus up to 5 wt% (optimum value).

36 MATERIALS SCIENCE↗
DOE OSTI2021

Mineralogical and microstructural alterations in a portland cement paste after an accelerated decalcification process

Cement paste leaching and concomitant decalcification is a common cause of concrete structure deterioration. Such alterations entail microstructural changes that condition concrete durability. This study analysed those changes in cement pastes exposed to accelerated decalcification, layer-by-layer, from the surface in contact with the leaching agent, 6 M NH{sub 4}NO{sub 3,} to the unaltered area. The microstructural changes were analysed with BSEM, MIP and BET whilst the mineralogical and nanostructural alterations in each layer were assessed with XRD, FTIR, {sup 29}Si and {sup 27}Al MAS NMR and BSD. Decalcification affected not only portlandite and CSH gel, but also the anhydrous clinker and ettringite, inducing major micro- and nano-structural changes, particularly in the two layers closest to the leaching agent. CSH gel decalcification was more intense in the outer layers where long chain gels co-existed with silicon rich gels. BDS, in turn, revealed differences between the amount of bound water in the surface interfacing with the leaching agent and in the leaching front. More specifically, larger numbers of water molecules were tightly bound to silanol groups in the outer, whereas hydroxyl group distribution was more orderly in the inner layers.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Use of kaolinite clays in development of a low carbon MgO-clay binder system

Magnesium oxide based cements may provide a promising alternative to the conventional Portland cement in many applications. This study investigates the feasibility of using calcined kaolinitic clay to produce an MgO binder. The MgO-based binder were prepared using a low kaolinite content clay and metakaolin and were compared with a silica fume system. Implications of the addition of magnesium carbonate in the binder were also investigated. Isothermal calorimetry, X-ray diffraction (XRD), thermogravimetric analysis (TGA) and Fourier transform infrared spectroscopy (FTIR) were used to study the hydration characteristics of the binder system whereas compressive strength and porosity were measured to determine mechanical and durability attributes. The economic and environmental aspects of the binder system is also discussed. Hydrotalcite like phases were clearly produced on hydration in the clay mixes containing carbonate additions. The compressive strength of clay mixes was at par or better compared to systems containing silica fume, and the clay systems had significantly lower porosity levels. The presence of magnesium carbonate further enhanced the physical properties of the clay mixes.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Properties and reaction mechanism of phosphoric acid activated metakaolin geopolymer at varied curing temperatures

Reaction mechanism of phosphoric activated metakaolin is studied by techniques of calorimetry, ICP-OES, FTIR and NMR taking curing temperature and [H{sub 3}PO{sub 4}] as variables. A two-stage curing method including pre-curing at 40 °C for 24 h and second curing at 60/80 °C for another 24 h effectively mitigates thermal-cracking of the obtained silico-aluminate phosphate (SAP) samples, whose maximum compressive strength reaches 120 MPa. Dealumination of metakaolin in H{sub 3}PO{sub 4} solution produces low aluminate-containing silicate units and subsequently condensation of silicate tetrahedrons occurs. Higher temperature and H{sub 3}PO{sub 4} concentration accelerate the two processes. After complete reaction, A{sub VI} structure from metakaolin disappears and the dissolved Al preferably forms Al{sub VI}-O-P units. During reaction, metastable P-O-P intermediate appears in SAPs with higher P/Al ratio and finally transforms into Al-O-P structure upon PO{sub 4}{sup 3−} consumption. Phosphate units as P(OAl){sub x}(H{sub 2}O){sub 4-x} are connected with Si or Al structure units. Major structural units of the SAPs include Al-O-P, Si-O-P, Si-O-Si, and Si-O-Al.

36 MATERIALS SCIENCE↗
DOE OSTI2021

The effect of equilibration time on Al uptake in C-S-H

Calcium silicate hydrate (C-S-H) is the main hydration product of Portland cements. The partial replacement of Portland cements by supplementary cementitious materials can result in C-S-H with lower Ca/Si ratios and more aluminum and alkalis. The effect of equilibration time on Al uptake in C-S-H was investigated using equilibration times from 7 days up to 3 years. Lower Al concentrations were measured in the solution after longer equilibration times. In addition, a higher uptake of Al in C-S-H was observed based on the decrease in the content of secondary phases. Little further decrease in Al concentrations was observed after 2 years and longer at low Ca/Si. At high Ca/Si no significant change in solution concentrations was observed after more than 3 month, while the destabilization of secondary phases continued up to 1 year, indicating that a (meta)stable equilibrium was reached faster at higher Ca/Si ratios.

36 MATERIALS SCIENCE↗
DOE OSTI2021

The effects of calcium hydroxide and activator chemistry on alkali-activated metakaolin pastes

The impact of calcium hydroxide as an additive in sodium hydroxide- and silicate-activated metakaolin pastes is presented with a primary aim to ascertain the specific effects of calcium on the reaction kinetics and phase formation. FTIR and XRD are employed to understand the interaction of calcium hydroxide (10 wt% replacement of metakaolin) in 1, 5 and 10 M NaOH-activated pastes (and equivalent molarity Na{sub 2}SiO{sub 3}-activated pastes), with a focus on its impact on the nanoscale properties of the sodium-alumino-silicate-hydrate (N-A-S-(H)) gel. In situ FTIR and ICC are used to assess the impact of calcium hydroxide on the reaction kinetics, including the rate of metakaolin dissolution and associated rate of N-A-S-(H) gel growth. It is found that calcium hydroxide is effective at accelerating the reaction kinetics of 5 M Na{sub 2}SiO{sub 3}-activated metakaolin due to the formation of an initial calcium-rich gel that promotes additional metakaolin dissolution and enhances N-A-S-(H) gel formation.

36 MATERIALS SCIENCE↗