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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
DOE OSTI2023

Nanosecond time-resolved infrared spectroscopy for the study of electron transfer in photosystem I

Abstract Microsecond time-resolved step-scan FTIR difference spectroscopy was used to study photosystem I (PSI) from Thermosynechococcus vestitus BP-1 ( T. vestitus, formerly known as T. elongatus ) at 77 K. In addition, photoaccumulated (P700 + –P700) FTIR difference spectra were obtained at both 77 and 293 K. The FTIR difference spectra are presented here for the first time. To extend upon these FTIR studies nanosecond time-resolved infrared difference spectroscopy was also used to study PSI from T. vestitus at 296 K. Nanosecond infrared spectroscopy has never been used to study PSI samples at physiological temperatures, and here it is shown that such an approach has great value as it allows a direct probe of electron transfer down both branches in PSI. In PSI at 296 K, the infrared flash-induced absorption changes indicate electron transfer down the B- and A-branches is characterized by time constants of 33 and 364 ns, respectively, in good agreement with visible spectroscopy studies. These time constants are associated with forward electron transfer from A 1 – to F X on the B- and A-branches, respectively. At several infrared wavelengths flash-induced absorption changes at 296 K recover in tens to hundreds of milliseconds. The dominant decay phase is characterized by a lifetime of 128 ms. These millisecond changes are assigned to radical pair recombination reactions, with the changes being associated primarily with P700 + rereduction. This conclusion follows from the observation that the millisecond infrared spectrum is very similar to the photoaccumulated (P700 + –P700) FTIR difference spectrum.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2015

The Compositional Evolution of C/2012 S1 (ISON) from Ground-Based High-Resolution Infrared Spectroscopy as Part of a Worldwide Observing Campaign

Volatile production rates, relative abundances, rotational temperatures, and spatial distributions in the coma were measured in C/2012 S1 (ISON) using long-slit high-dispersion (lambda/delta lambda approximately 2.5 times 10 (sup 4)) infrared spectroscopy as part of a worldwide observing campaign. Spectra were obtained on Universal Time 2013 October 26 and 28 with NIRSPEC (Near Infrared Spectrometer) at the W.M. Keck Observatory, and Universal Time 2013 November 19 and 20 with CSHELL (Cryogenic Echelle Spectrograph) at the NASA IRTF (Infrared Telescope Facility). H2O was detected on all dates, with production rates increasing markedly from (8.7 plus or minus 1.5) times 10 (sup 27) molecules per second on October 26 (Heliocentric Distance = 1.12 Astronomical Units) to (3.7 plus or minus 0.4) times 10 (sup 29) molecules per second on November 20 (Heliocentric Distance = 0.43 Astronomical Units). Short-term variability of H2O production is also seen as observations on November 19 show an increase in H2O production rate of nearly a factor of two over a period of about 6 hours. C2H6, CH3OH and CH4 abundances in ISON (International Scientific Optical Network) are slightly depleted relative to H2O when compared to mean values for comets measured at infrared wavelengths. On the November dates, C2H2, HCN and OCS abundances relative to H2O appear to be within the range of mean values, whereas H2CO and NH3 were significantly enhanced. There is evidence that the abundances with respect to H2O increased for some species but not others between October 28 (Heliocentric Distance = 1.07 Astronomical Units) and November 19 (Heliocentric Distance = 0.46 Astronomical Units). The high mixing ratios of H2CO to CH3OH and C2H2 to C2H6 on November 19, and changes in the mixing ratios of some species with respect to H2O between October 28 to November 19, indicates compositional changes that may be the result of a transition from sampling radiation-processed outer layers in this dynamically new comet to sampling more pristine natal material as the outer processed layer was increasingly eroded and the thermal wave propagated into the nucleus as the comet approached perihelion for the first time. On November 19 and 20, the spatial distribution for dust appears asymmetric and enhanced in the antisolar direction, whereas spatial distributions for volatiles (excepting CN) appear symmetric with their peaks slightly offset in the sunward direction compared to the dust. Spatial distributions for H2O, HCN, C2H6, C2H2, and H2CO on November 19 show no definitive evidence for significant contributions from extended sources; however, broader spatial distributions for NH3 and OCS may be consistent with extended sources for these species. Abundances of HCN and C2H2 on November 19 and 20 are insufficient to account for reported abundances of CN and C2 in ISON near this time. Differences in HCN and CN spatial distributions are also consistent with HCN as only a minor source of CN in ISON on November 19 as the spatial distribution of CN in the coma suggests a dominant distributed source that is correlated with dust and not volatile release. The spatial distributions for NH3 and NH2 are similar, suggesting that NH3 is the primary source of NH2 with no evidence of a significant dust source of NH2; however, the higher production rates derived for NH3 compared to NH2 on November 19 and 20 remain unexplained. This suggests a more complete analysis that treats NH2 as a distributed source and accounts for its emission mechanism is needed for future work.

Russo, N. Dello↗
NASA NTRS1977

The Voyager infrared spectroscopy and radiometry investigation

Two interferometers covering the spectral ranges 17 to 170 microns and 1.4 to 10 microns and a radiometer covering the range 0.4 to 1.2 microns are employed in the Voyager infrared spectroscopy and radiometry investigation. The study will focus on cloud and gas composition of planets and satellites with substantial atmospheres (including isotopic ratios), haze scale height, atmospheric vertical thermal structure, local and planetary circulation, and planetary energy balance. Surface temperatures and thermal properties of satellites with tenuous atmospheres will also be assessed, and the particle size distribution and thermal characteristics of Saturn's rings will be analyzed.

Hanel, R.↗
DOE OSTI2021

Protein Dynamics by Two-Dimensional Infrared Spectroscopy

Proteins function as ensembles of interconverting structures. The motions span from picosecond bond rotations to millisecond and longer subunit displacements. Characterization of functional dynamics on all spatial and temporal scales remains challenging experimentally. Two-dimensional infrared spectroscopy (2D IR) is maturing as a powerful approach for investigating proteins and their dynamics. We outline the advantages of IR spectroscopy, describe 2D IR and the information it provides, and introduce vibrational groups for protein analysis. We highlight example studies that illustrate the power and versatility of 2D IR for characterizing protein dynamics and conclude with a brief discussion of the outlook for biomolecular 2D IR.

Chemistry↗
DOE OSTI2026

Single-molecule infrared spectroscopy with scanning tunneling microscopy

Probing vibrations at the single-molecule level is essential for achieving bond-specific chemical control in realistic heterogeneous environments. Here, we introduce a new measurement scheme that integrates frequency-tunable infrared excitation with scanning tunneling microscopy to characterize vibration-mediated nuclear motions of single molecules. We first validated the technique by monitoring the infrared-induced rotation of the ethynyl radical and then applied it to mapping pyrrolidine’s conformational dynamics. The resulting broadband spectra captured fundamental vibrational modes together with rich overtone and combination bands inaccessible by conventional methods, which we confirmed with isotopic substitutions. Density functional theory calculations showed that delocalized modes coupled with pyrrolidine ring puckering drive the structural transition, revealing altered selection rules compared with traditional infrared spectroscopy. Here, this new experimental platform enables molecular vibrations and transformations to be probed with atomic precision.

Liang, Kangkai [University of California, San Dieg↗
NASA NTRS1990

Characterization of the surfaces of platinum/tin oxide based catalysts by Fourier Transform Infrared Spectroscopy (FTIR)

A Pt/SnO2 catalyst has been developed at NASA Langley that is effective for the oxidation of CO at room temperature (1). A mechanism has been proposed to explain the effectiveness of this catalyst (2), but most of the species involved in this mechanism have not been observed under actual catalytic conditions. A number of these species are potentially detectable by Fourier Transform Infrared Spectroscopy (FTIR), e.g., HOSnO sub x, HO sub y PtO sub z, Pt-CO, and SnHCO3. Therefore a preliminary investigation was conducted to determine what might be learned about this particular catalyst by transmission FTIR. The main advantage of FTIR for this work is that the catalyst can be examined under conditions similar to the actual catalytic conditions. This can be of critical importance since some surface species may exist only when the reaction gases are present. Another advantage of the infrared approach is that since vibrations are probed, subtle chemical details may be obtained. The main disadvantage of this approach is that FTIR is not nearly as sensitive as the Ultra High Vacuum (UHV) surface analytical techniques such as Auger, Electron Spectroscopy for Chemical Analysis (ESCA), Electron Energy Loss Spectroscopy (EELS), etc. Another problem is that the assignment of the observed infrared bands may be difficult.

Keiser, Joseph T.↗
NASA NTRS1977

Remote infrared spectroscopy of the earth

The infrared reflexion-spectra of minerals and rocks are used for remote sensing of targets. The reflexion-spectra of silicate rocks vary quite significantly from mineral to mineral in the wave length region from 8 to 12 micrometers. The rock forming minerals like quartz, feldspar, mica and the clay minerals show very different spectral shapes and positions of their maximum of the spectral reflexion. The presence of a good atmospherical window in that spectral region makes the method of differential-reflexion measurement feasible, for remote sensing application. A tunable CO2-laser was used as transmitter for infrared radiation. Laboratory tests showed the feasibility of the method under different simulated environmental conditions. Because of the very narrow bandwidth of the laser-emission lines, reflexion-spectra with extremely high spectral resolution were obtained.

Steinmann, C. R.↗
NASA NTRS1984

Tunable far-infrared spectroscopy

Tunable, CW, far-infrared radiation has been generated by nonlinear mixing of radiation from two CO2 lasers in a metal-insulator-metal (MIM) diode. The FIR difference-frequency power radiated from the MIM diode antenna to a calibrated indium antimonide bolometer. Two-tenths of a microwatt of FIR power was generated by 250 mW from each of the CO2 lasers. The combination of lines from a waveguide CO2 laser, with its larger tuning range, with lines from CO2, N2O, and CO2 isotopic lasers promises complete coverage of the entire far-infrared band from 100 to 5000 GHz (3-200 per cm) with stepwise-tunable CW radiation. To demonstrate the usefulness of the technique, the J = 4-5 line of CO was observed at 567 GHz.

Evenson, K. M.↗
DOE OSTI2024

Molecular-level insights into CO 2 activation on Ni(111) from in situ infrared spectroscopy

The activation of CO 2 on nickel surfaces is the first step of various CO 2 conversion processes. Consequently, understanding the surface intermediates formed during this step and their adsorption sites is crucial for elucidating reaction mechanisms. In this study, we employ in situ infrared spectroscopy to investigate the interaction of 1 mbar CO 2 with a model Ni(111) catalyst between 25°C and 300°C. Under these conditions, CO 2 is activated via a direct dissociation into CO and atomic oxygen, while the oxidation state of the Ni(111) surface is primarily determined by residual H 2 and O 2 . The high surface coverage of CO and oxygen at ambient CO 2 pressure induces a competitive adsorption mechanism on the energetically favored hollow sites. This mechanism leads to a temperature-dependent distribution of CO between top and hollow sites, potentially explaining the effect of reaction conditions on the adsorption site of CO intermediates in CO 2 conversion reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1995

Composition of Polar Stratospheric Clouds from Infrared Spectroscopy

Heterogeneous reactions on polar stratospheric clouds (PSCs) have recently been implicated in Arctic and Antarctic ozone destruction. Although the chemistry is well documented, the composition of the clouds remains uncertain. The most common PSCs (type I) are thought to be composed of HNO3/H2O mixtures. Although the exact process is not clear, type I PSCs are believed to nucleate on preexisting stratospheric sulfate aerosols (SSAs) composed of sulfuric acid and water. We are using infrared spectroscopy to study the composition and formation mechanism of type I PSCs. In the laboratory, we have used FTIR spectroscopy to probe the composition and phase of H2SO4/HNO3/H2O aerosols under winter polar stratospheric conditions. We have also used recently measured infrared optical constants for HNO3/H2O mixtures to analyze solar infrared extinction measurements of type I PSCs obtained in September 1987 over Antarctica. The results of these studies will be discussed in the context of current theories for polar stratospheric clouds formation.

Tolbert, M. A.↗
NASA NTRS2001

Thermal and Chemical Characterization of Non-metallic Materials Using Coupled Thermogravimetric Analysis and Infrared Spectroscopy

Thermogravimetric analysis (TGA) is widely employed in the thermal characterization of non-metallic materials, yielding valuable information on decomposition characteristics of a sample over a wide temperature range. However, a potential wealth of chemical information is lost during the process, with the evolving gases generated during thermal decomposition escaping through the exhaust line. Fourier Transform-Infrared spectroscopy (FT-IR) is a powerful analytical technique for determining many chemical constituents while in any material state, in this application, the gas phase. By linking these two techniques, evolving gases generated during the TGA process are directed into an appropriately equipped infrared spectrometer for chemical speciation. Consequently, both thermal decomposition and chemical characterization of a material may be obtained in a single sample run. In practice, a heated transfer line is employed to connect the two instruments while a purge gas stream directs the evolving gases into the FT-IR, The purge gas can be either high purity air or an inert gas such as nitrogen to allow oxidative and pyrolytic processes to be examined, respectively. The FT-IR data is collected real-time, allowing continuous monitoring of chemical compositional changes over the course of thermal decomposition. Using this coupled technique, an array of diverse materials has been examined, including composites, plastics, rubber, fiberglass epoxy resins, polycarbonates, silicones, lubricants and fluorocarbon materials. The benefit of combining these two methodologies is of particular importance in the aerospace community, where newly developing materials have little available data with which to refer. By providing both thermal and chemical data simultaneously, a more definitive and comprehensive characterization of the material is possible. Additionally, this procedure has been found to be a viable screening technique for certain materials, with the generated data useful in the selection of other appropriate analytical procedures for further material characterization.

Huff, Timothy L.↗
NASA NTRS2002

Thermal and Chemical Characterization of Non-Metallic Materials Using Coupled Thermogravimetric Analysis and Infrared Spectroscopy

Thermogravimetric analysis (TGA) is widely employed in the thermal characterization of non-metallic materials, yielding valuable information on decomposition characteristics of a sample over a wide temperature range. However, a potential wealth of chemical information is lost during the process, with the evolving gases generated during thermal decomposition escaping through the exhaust line. Fourier Transform-Infrared spectroscopy (FT-IR) is a powerful analytical technique for determining many chemical constituents while in any material state, in this application, the gas phase. By linking these two techniques, evolving gases generated during the TGA process are directed into an appropriately equipped infrared spectrometer for chemical speciation. Consequently, both thermal decomposition and chemical characterization of a material may be obtained in a single sample run. In practice, a heated transfer line is employed to connect the two instruments while a purge gas stream directs the evolving gases into the FT-IR. The purge gas can be either high purity air or an inert gas such as nitrogen to allow oxidative and pyrolytic processes to be examined, respectively. The FT-IR data is collected realtime, allowing continuous monitoring of chemical compositional changes over the course of thermal decomposition. Using this coupled technique, an array of diverse materials has been examined, including composites, plastics, rubber, fiberglass epoxy resins, polycarbonates, silicones, lubricants and fluorocarbon materials. The benefit of combining these two methodologies is of particular importance in the aerospace community, where newly developing materials have little available data with which to refer. By providing both thermal and chemical data simultaneously, a more definitive and comprehensive characterization of the material is possible. Additionally, this procedure has been found to be a viable screening technique for certain materials, with the generated data useful in the selection of other appropriate analytical procedures for further material characterization.

Huff, Timothy L.↗
NASA NTRS2010

Recent Advances in Laboratory Infrared Spectroscopy of Polycyclic Aromatic Hydrocarbons: PAHs in the Far Infrared

Over 25 years of observations and laboratory work have shown that the mid-IR spectra of a majority of astronomical sources are dominated by emission features near 3.3, 6.2, 7.7, and 11.2 microns, which originate in free polycyclic aromatic hydrocarbon (PAH) molecules. PAHs dominate the mid-IR emission from many galactic and extragalactic objects. As such, this material tracks a wide variety of astronomical processes, making this spectrum a powerful probe of the cosmos Apart from bands in the mid-IR, PAHs have bands spanning the Far-IR (FIR) and emission from these FIR features should be present in astronomical sources showing the Mid-IR PAH bands. However, with one exception, the FIR spectral characteristics are known only for a few neutral small PAHs trapped in salt pellets or oils at room temperature, data which is not relevant to astrophysics. Furthermore, since most emitting PAHs responsible for the mid-IR astronomical features are ionized, the absence of any experimental or theoretical PAH ion FIR spectra will make it impossible to correctly interpret the FIR data from these objects. In view of the upcoming Herschel space telescope mission and SOFIA's FIR airborne instrumentation, which will pioneer the FIR region, it is now urgent to obtain PAH FIR spectra. This talk will present an overview recent advances in the laboratory spectroscopy of PAHs, Highlighting the FIR spectroscopy along with some quantum calculations.

Mattioda, Andrew L.↗
NASA NTRS1994

Spatially resolved optical and near-infrared spectroscopy of the low-metallicity galaxy UGC 4483

UGC 4483 is a dwarf irregular galaxy in the M81 group. Narrow-band imaging has revealed an H II region in UGC 4483 with an H alpha flux approximately = 1 x 10 (exp - 13) ergs/sq cm/s. Optical and near-infrared spectroscopy of this H ll region yields He, N, O, Ne, and S abundances for the interstellar matter (ISM) in this galaxy. The spectra were acquired with several different telescope/instrument combinations in order to assess the quality of the derived uncertainties. With oxygen abundance of 3.3 x 10 (exp -5) (12 + log (O/H) = 7.5), this galaxy is similar to GR 8 and among the most metal poor dwarf irregulars known to date. However, the H II region in UGC 4483 has high excitation and higher surface brightness than GR 8, allowing very accurate abundance estimates. The N/O ratio is 3%, in good agreement with other low-metallicity dwarf galaxies. The S/O abundance ratio in UGC 4483 is close to the solar ratio, consistent with results for I Zw 18 and other low-metallicity dwarf irregulars. A He/H abundance of 0.079 +/- 0.002 is derived from observations of the lambda 6678 He ll emission line. A comparison of observations obtained with different telescopes and with the same telescope on different nights supports our relatively small estimated uncertainty in this measurement. We determine that the neutral helium fraction is insignificant through both direct observations of the He(+)/H(+) ratio across the nebula and through photoionization modeling. This results in a helium mass fraction of 0.239 +/- 0.006, consistent with the most recent theoretical and observational determinations of the primordial helium abundance. We also discuss remaining systematic uncertainties in the calculation of the primordial helium abundance

Skillman, Evan D.↗
DOE OSTI2021

Reflection absorption infrared spectroscopy of the surface chemistry of furfural on Pd(111)

The hydrolysis and subsequent acidic dehydration of biomass leads to the production of smaller oxygenates, including furfural, which can undergo subsequent reactions such as hydrogenation to produce value-added products. Palladium has been found to be an active catalyst for this process. As a result, the surface chemistry of furfural is investigated on a Pd(111) single-crystal surface using reflection-absorption infrared spectroscopy as a basis for understanding the catalytic conversion of furfural to value-added products. Following adsorption at 90 K, furfural adopts a flat-lying geometry at low coverages, but converts to a tilted species as the coverage approaches saturation. Heating to ~175 K forms a tilted η 1 (O) species that appears to deprotonate on heating to above 200 K to form an intermediate with a tilted furyl ring and a carbonyl group close to parallel to the surface. Further heating to ~250 K and above caused this species to decarbonylate to form adsorbed carbon monoxide and an infrared invisible furyl intermediate. This can then undergo a ring-opening reaction to produce further CO and form a C 3 H 3 intermediate that can hydrogenate to produce propylene. Finally, this reaction sequence is in good agreement with previous density functional theory calculations and with the products observed in temperature-programmed desorption.

36 MATERIALS SCIENCE↗
NASA NTRS2012

The Composition of Comet C/2009 P1 (Garradd) from Infrared Spectroscopy: Evidence for an Oxygen-Rich Heritage?

Comets retain relatively primitive icy material remaining from the epoch of Solar System formation, however the extent to which their ices are modified remains a key question in cometary science. One way to address this is to measure the relative abundances of primary (parent) volatiles in comets (i.e., those ices native to the nucleus). High-resolution (lambda/delta lambda greater than 10(exp 4)) infrared spectroscopy is a powerful tool for measuring parent volatiles in comets through their vibrational emissions in the approximately 3-5 micrometer region. With modern instrumentation on world-class telescopes, we can quantify a multitude of species (e.g., H2O, C2H2, CH4, C2H6, CO, H2CO, CH3OH, HCN, NH3), even in comets with modest gas production. In space environments, compounds of keen interest to astrobiology could originate from HCN and NH3 (leading to amino acids), H2CO (leading to sugars), or C2H6, and CH4 (suggested precursors of ethyl- and methylamine). Measuring the abundances of these precursor molecules and their variability among comets contributes to understanding the synthesis of the more complex prebiotic compounds.

DiSanti, M. A.↗
NASA NTRS2012

The Composition of Comet C/2009 PI (Garradd) from Infrared Spectroscopy: Evidence for an Oxygen-Rich Heritage?

Comets retain relatively primitive icy material remaining from the epoch of Solar System for111ation, however the extent to which their ices are modified remains a key question in cometary science. One way to address this is to measure the relative abundances of primary (parent) volatiles in comets (i.e., those ices native to the nucleus). High-resolution (lambda/delta lambda greater than 10(exp 4)) infrared spectroscopy is a powerful tool for measuring parent volatiles in comets through their vibrational emissions in the ~ 3-5 micrometer region. With modern instrumentation on worldclass telescopes, we can quantify a multitude of species (e.g., H2O, C2H2, CH4, C2H6 CO, H2CO, CH3OH, HCN, NH3), even in comets with modest gas production. In space environments, compounds of keen interest to astrobiology could originate from HCN and NH3 (leading to amino acids), H2CO (leading to sugars), or C2H6 and CH4 (suggested precursors of ethyl- and methylamine). Measuring the abundances of these precursor molecules and their variability among comets contributes to understanding the synthesis of the more complex prebiotic compounds.

DiSanti, M. A.↗