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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
NASA NTRS1989

The spatial distribution of infrared radiation from visible reflection nebulae

The emission at IRAS 12 and 25 micron bands of reflection nebulae is far in excess of that expected from the longer wavelength equilibrium thermal emission. The excess emission in the IRAS 12 micron band is a general phenomenon, seen in various components of interstellar medium such as IR cirrus clouds, H II regions, atomic and molecular clouds, and also normal spiral galaxies. This excess emission has been attributed to UV excited fluorescence in polycyclic aromatic hydrocarbon (PAH) molecules or to the effect of temperature fluctuations in very small grains. Results are presented of studies of IRAS data on reflection nebulae selected from the van den Bergh reflection nebulae sample. Detailed scans of flux ratio and color temperature across the nebulae were obtained in order to study the spatial distribution of IR emission. A model was used to predict the spatial distribution of IR emission from dust grains illuminated by a B type star. The model was also used to explore the excitation of the IRAS 12 micron band emission as a function of stellar temperature. The model predictions are in good agreement with the analysis of reflection nebulae, illuminated by stars with stellar temperature ranging from 21,000 down to 3,000 K.

Luan, Ling↗
NASA NTRS2012

Laboratory IR Studies and Astrophysical Implications of C2H2-Containing Binary Ices

Studies of molecular hot cores and protostellar environments have shown that the observed abundance of gas-phase acetylene (C2H2) cannot be matched by chemical models without the inclusion of C2H2 molecules subliming from icy grain mantles. Searches for infrared (IR) spectral features of solid-phase acetylene are under way, but few laboratory reference spectra of C2H2 in icy mixtures, which are needed for spectral fits to observational data, have been published. Here, we report a systematic study of the IR spectra of condensed-phase pure acetylene and acetylene in ices dominated by carbon monoxide (CO), carbon dioxide (CO2), methane (CH4), and water (H2O). We present new spectral data for these ices, including band positions and intrinsic band strengths. For each ice mixture and concentration, we also explore the dependence of acetylene's nu5-band position (743 cm-1, 13.46 micrometers) and FWHM on temperature. Our results show that the nu5 feature is much more cleanly resolved in ices dominated by non-polar and low-polarity molecules, specifically CO, CO2, and CH4, than in mixtures dominated by H2O-ice. We compare our laboratory ice spectra with observations of a quiescent region in Serpens.

Knez, C.↗
DOE OSTI2023

Computational insights into the interaction of water with the UiO-66 metal–organic framework and its functionalized derivatives

The UiO-66 metal–organic framework (MOF) has been identified as a promising hydrophilic material for water harvesting. Recent studies show that its water uptake ability at low relative humidity (RH) can be improved by incorporating hydrophilic functional groups into the framework. In this work, we provide computational insights into the adsorption of water in UiO-66 and its functionalized derivatives to reveal the role played by different adsorption sites and functional groups in the adsorption mechanism. We started by developing molecular models for UiO-66, UiO-66-NH 2 , UiO-66-OH, and UiO-66-(OH) 2 compatible with the MB-pol data-driven many-body potential of water. We then benchmarked these models against ab initio data. Here we used these models to perform molecular dynamics simulations and calculate radial distribution functions, IR spectra, and two-dimensional density distribution maps for water in the MOFs. These results consistently show that the μ 3 -OH sites are the preferential interaction sites for water in UiO-66 and all its variants, and the formation of localised water clusters inside the octahedral pores is responsible for the abrupt step in the experimental adsorption isotherms. Furthermore, the presence of functional groups in the framework allows water to cluster in the octahedral pores at lower RH, thus making the MOF a more efficient water harvester. Overall, this study provides molecular-level insights into the pore filling process of UiO-66 and its functionalized derivatives, which are needed for the design of efficient water harvesting materials based on MOFs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1984

The 1.5 - 3.5 Micron Spectroscopy of the Orion H2 Source

A synopsis of current research with near infrared airborne spectroscopy of the Orion molecular hydrogen emission line source is presented. It is suggested that (H2) is the most abundant molecular species in the interstellar medium and is of paramount importance to understand its behavior and distribution in that medium. The H2 has no permanent electric dipole moment which precludes dipole transitions. It is, however, detected in absorption against background starlight by UV electronic transitions and in the IR through electric quadrupole rotation/vibration and pure rotation emission lines. The physical parameters of this region, in the context of their relationships to other members of the complex family of Orion objects, molecular clouds, compact IR sources, H 2 regions, and shock fronts are described.

Davis, D. S.↗
NASA NTRS1988

Laboratory simulation of dust spectra

Laboratory studies of the IR spectra of interstellar dust are reviewed. Studies of the absorption spectra of dense molecular clouds are discussed, including methods to produce interstellar ice analogues, simulations of astronomical spectra, and IR absorption features caused by ices. Comparisons are made between observational and experimental results of interstellar dust studies. Also, the interstellar emission features associated with dusty regions exposed to UV radiation are examined, including bands related to PAHs and PAH-related materials. It is shown that interstellar spectra are more consistant with emission from free PAHs than with emission from particles.

Allamandola, L. J.↗
DOE OSTI2022

Probing electrolyte–silica interactions through simulations of the infrared spectroscopy of nanoscale pores

The structural and dynamical properties of nanoconfined solutions can differ dramatically from those of the corresponding bulk systems. Understanding the changes induced by confinement is central to controlling the behavior of synthetic nanostructured materials and predicting the characteristics of biological and geochemical systems. A key outstanding issue is how the molecular-level behavior of nanoconfined electrolyte solutions is reflected in different experimental, particularly spectroscopic, measurements. This is addressed here through molecular dynamics simulations of the OH stretching infrared (IR) spectroscopy of NaCl, NaBr, and NaI solutions in isotopically dilute HOD/D 2 O confined in hydroxylated amorphous silica slit pores of width 1–6 nm and pH ~2. In addition, the water reorientation dynamics and spectral diffusion, accessible by pump–probe anisotropy and two-dimensional IR measurements, are investigated. In this work, the aim is to elucidate the effect of salt identity, confinement, and salt concentration on the vibrational spectra. It is found that the IR spectra of the electrolyte solutions are only modestly blue-shifted upon confinement in amorphous silica slit pores, with both the size of the shift and linewidth increasing with the halide size, but these effects are suppressed as the salt concentration is increased. This indicates the limitations of linear IR spectroscopy as a probe of confined water. However, the OH reorientational and spectral diffusion dynamics are significantly slowed by confinement even at the lowest concentrations. The retardation of the dynamics eases with increasing salt concentration and pore width, but it exhibits a more complex behavior as a function of halide.

Mesoporous material↗
NASA NTRS1982

Symposium on the Orion Nebula to Honor Henry Draper, New York University, New York, NY, December 4, 5, 1981, Proceedings

The present conference on astronomical studies of the Orion Nebula covers molecular clouds in Orion, the use of the nebula's cloak as a model for gas super-shells around OB associations, optical and UV data concerning the nebula's physical conditions, the presence of atomic carbon in Orion, large scale distribution of far-IR and sub-mm line emission, star formation studies in the IR, gas dynamics in the circumstellar nebula of the Becklin-Neugebauer source, maser sources and far-IR CO line emission in Orion-KL, and synthesis maps of mm molecular lines. Also discussed are Orion's star distributions, core region nebular condensations, energetic molecular flows in star-forming cloud cores, IR observations of HH objects, compact continuum radio sources, the SiO maser, shock waves, and the chemical evolution of OB associations.

Glassgold, A. E.↗
DOE OSTI2024

Microscale Thermophoresis (MST) as a Tool to Study Binding Interactions of Oxygen-Sensitive Biohybrids

Microscale thermophoresis (MST) is a technique used to measure the strength of molecular interactions. MST is a thermophoretic-based technique that monitors the change in fluorescence associated with the movement of fluorescent-labeled molecules in response to a temperature gradient triggered by an IR LASER. MST has advantages over other approaches for examining molecular interactions, such as isothermal titration calorimetry, nuclear magnetic resonance, biolayer interferometry, and surface plasmon resonance, requiring a small sample size that does not need to be immobilized and a high-sensitivity fluorescence detection. In addition, since the approach involves the loading of samples into capillaries that can be easily sealed, it can be adapted to analyze oxygen-sensitive samples. In this Bio-protocol, we describe the troubleshooting and optimization we have done to enable the use of MST to examine protein–protein interactions, protein–ligand interactions, and protein–nanocrystal interactions. The salient elements in the developed procedures include 1) loading and sealing capabilities in an anaerobic chamber for analysis using a NanoTemper MST located on the benchtop in air, 2) identification of the optimal reducing agents compatible with data acquisition with effective protection against trace oxygen, and 3) the optimization of data acquisition and analysis procedures. The procedures lay the groundwork to define the determinants of molecular interactions in these technically demanding systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1985

Radio and optical observations of the jets from L1555 IRS 5

New high-sensitivity radio continuum and optical observations of jets associated with the recently formed star IRS 5 are presented. The observations suggest that IRS 5 is the source of a collimated high-velocity outflow of partially ionized gas that produces the observed bipolar molecular outflow in L1551. The emission from the jets can be traced for over 10 arcsec from IRS 5; the jets are aligned with the axis of the molecular bipolar outflow observed by Snell, Loren, and Plambeck (1981). The integrated radio spectrum of the jets is flat, indicating emission by an optically thin plasma. The total mass of ionized gas is estimated to be 0.4-8 x 10 to the -6th solar mass. The absence of optical emission from the northeast jet is best explained by the presence of a dense disk of gas that lies perpendicular to the outflow axis which obscures the northeast jet and may also be responsible for collimating the outflow into two initially opposed jets.

Snell, R. L.↗
NASA NTRSDate not supplied

Polycyclic aromatic hydrocarbons (PAHs)

Polycyclic aromatic hydrocarbons (PAHs) are the most abundant, large, carbon-based, molecular species in the interstellar medium (ISM). They are responsible for a series of prominent infrared (IR) emission features that dominate the IR spectra of many astronomical sources. The recent detection of cyano-naphthalene in TMC-1 (molecular cloud) and fullerenes in Tc 1 (planetary nebula) bracket the presumed evolutionary pathway of astronomical PAHs; from their formation to ending up in their most-stable forms. Furthermore, their discovery indicates a rich, complex ongoing PAH chemistry. Significant progress has been made in connecting the (photo)chemical evolution of the astronomical PAH population to variations observed in the interstellar PAH IR bands. Subsequently, these variations have been tied to distinct stages of the stellar life-cycle. However, questions remain regarding some components of the astronomical PAH IR emission spectrum. One concerns the origin and evolution of the weaker plateaus that sit beneath the main features and extend from roughly 3.2-3.6, 6-9, 11-15, and 15-20 µm. Observations from JWST will provide the opportunity to investigate subtle changes in the PAH IR bands with unprecedented sensitivity. This presents an exciting opportunity for the field of astrochemistry.

Polycyclic aromatic hydrocarbons;↗
NASA NTRS2002

Cellular and molecular responses to increased skeletal muscle loading after irradiation

Irradiation of rat skeletal muscles before increased loading has been shown to prevent compensatory hypertrophy for periods of up to 4 wk, possibly by preventing satellite cells from proliferating and providing new myonuclei. Recent work suggested that stem cell populations exist that might allow irradiated muscles to eventually hypertrophy over time. We report that irradiation essentially prevented hypertrophy in rat muscles subjected to 3 mo of functional overload (OL-Ir). The time course and magnitude of changes in cellular and molecular markers of anabolic and myogenic responses were similar in the OL-Ir and the contralateral nonirradiated, overloaded (OL) muscles for the first 3-7 days. These markers then returned to control levels in OL-Ir muscles while remaining elevated in OL muscles. The number of myonuclei and amount of DNA were increased markedly in OL but not OL-Ir muscles. Thus it appears that stem cells were not added to the irradiated muscles in this time period. These data are consistent with the theory that the addition of new myonuclei may be required for compensatory hypertrophy in the rat.

Non-NASA Center↗
DOE OSTI2022

Enabling multiple intercavity polariton coherences by adding quantum confinement to cavity molecular polaritons

In this study, the “particle in a box” idea, which was broadly developed in semiconductor quantum dot research, was extended into mid-infrared (IR) cavity modes by applying lateral confinement in an optical cavity. The discrete cavity modes hybridized with molecular vibrational modes, resulting in a quartet of polariton states that can support multiple coherence states in the IR regime. We applied tailored pump pulse sequences to selectively prepare these coherences and verified the multi-coherence existence. The simulation based on Lindblad equation showed that because the quartet of polariton states resided in the same cavity, they were specifically robust toward decoherence caused by fluctuations in space. The multiple robust coherences paved the way for entangled states and coherent interactions between cavity polaritons, which would be critical for advancing polariton-based quantum information technology.

2D IR↗
NASA NTRS1997

A 2000 Solar Mass Rotating Molecular Disk Around NGC 6334A

We present millimeter and centimeter wave spectroscopic observations of the H II region NGC 6334A. We have mapped the source in several transitions of CO, CS, and NH3. The molecular emission shows a distinct flattened structure in the east-west direction. This structure is probably a thick molecular disk or torus (2.2 x 0.9 pc) responsible for the bipolarity of the near-infrared (NIR) and radio continuum emission which extends in two "lobes" to the north and south of the shell-like H II region. The molecular disk is rotating from west to east (omega approximately equals 2.4 km/s.pc) about an axis approximately parallel to the radio and NIR emission lobes. By assuming virial equilibrium, we find that the molecular disk contains approximately 2000 solar mass. Single-component gas excitation model calculations show that the molecular gas in the disk is warmer and denser (T(sub k) approximately equals 60 K, n approximately equals 3000/cc) than the gas to the north and south (T(sub k) approximately equals 50 K, n approximately equals 400/cc). High resolution (approximately 5 sec) NH3 (3, 3) images of NGC 6334A reveal several small (approximately 0.1 pc) clumps, one of which lies southwest of the radio continuum shell, and is spatially coincident with a near-infrared source, IRS 20. A second NH3 clump is coincident with an H2O maser and the center of a molecular outflow. The dense gas tracers, CS J = 5 approaches 4 and 7 approaches 6, peak near IRS 20 and the H2O maser, not at NGC 6334A. IRS 20 has a substantial far-infrared (FIR) luminosity L(sub FIR) approximately 10(exp 5) solar luminosity, which indicates the presence of an O 7.5 star but has no detected radio continuum (F(sub 6 cm) < 0.02 Jy). The combination of dense gas, a large FIR luminosity and a lack of radio continuum can best be explained if IRS 20 is a protostar. A third clump of NH3 emission lies to the west of IRS 20 but is not associated with any other molecular or continuum features. The star formation activity in the region has moved west of NGC 6334A to IRS 20 and the H2O maser position. We suggest that NGC 6334A, IRS 20, and the H2O maser spot are part of a "protocluster" of stars which is condensing from the massive molecular disk. The similarity between the structure around NGC 6334A and other large (r approximately 1 pc), massive (M approximately 10(exp 3) solar mass), rotating disks (K3-50A and G10.6-0.4) suggests that this may be a common mechanism by which open clusters form.

Kraemer, Kathleen E.↗
DOE OSTI2023

Water, Ion, and Proton Dynamics and Interactions in Nanoconfined Systems

The research was directed at understanding the role that nanoconfinement has on the dynamics and structure of liquids confined in nanometer size structures. Experiments were conducted using ultrafast infrared methods. The methods were two dimensional infrared (2D IR) spectroscopy and polarization pump-probe (PSPP) experiments. In addition FT-IR spectroscopy was used. To augment the experimental work, high level molecular dynamics simulations of the systems were conducted. The system used for confinement were nanoporous silica with essentially monodispersed pores. Pores of different diameters were studies, i.e., 2.5 nm to 8 nm. Water and organic liquids were investigated. The experiments were performed on a vibrational probe molecule, i.e., the CN stretch of the anion SeCN-. The 2D IR experiments measured spectral diffusion, which directly reported on the structural dynamics of the confined liquids. 2D IR was also used to perform chemical exchange measurements, which observed the formation and dissociation of molecular complexes with surface silanols. The PSPP experiments measured orientational relaxation of the probe molecule as well as it vibrational lifetime. All of the observables depended on the diameter of the pores and the type of liquid. The simulations of the observables provided detailed structural information on the structure of the confined liquids and there interactions with the surfaces. In addition to the study of the confinement in nanopores, water in hydrogels was also studied. The same experimental methods were used along with MD simulations. It was found the influence of hydrogels on water did not come from confinement of the water in the hydrogel polymer network, but rather from the interactions of the water with the individual monomers that compose the polymer. In addition, the temperature dependence of a polymer/water system was tracked from below to above the lower critical solution temperature to observe the nature of the phase separated polymer and how water responded to the phase separation.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Caught in the H inact : Crystal Structure and Spectroscopy Reveal a Sulfur Bound to the Active Site of an O 2 -stable State of [FeFe] Hydrogenase

[FeFe] hydrogenases are the most active H 2 converting catalysts in nature, but their extreme oxygen sensitivity limits their use in technological applications. The [FeFe] hydrogenases from sulfate reducing bacteria can be purified in an O 2 -stable state called H inact . To date, the structure and mechanism of formation of H inact remain unknown. Our 1.65 Å crystal structure of this state reveals a sulfur ligand bound to the open coordination site. Furthermore, in-depth spectroscopic characterization by X-ray absorption spectroscopy (XAS), nuclear resonance vibrational spectroscopy (NRVS), resonance Raman (RR) spectroscopy and infrared (IR) spectroscopy, together with hybrid quantum mechanical and molecular mechanical (QM/MM) calculations, provide detailed chemical insight into the Hinact state and its mechanism of formation. This may facilitate the design of O 2 -stable hydrogenases and molecular catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Regioselective Gas–Phase n –Butane Transfer Dehydrogenation via Silica–Supported Pincer–Iridium Complexes

The production of olefins via on-purpose dehydrogenation of alkanes allows for a more efficient, selective and lower cost alternative to processes such as steam cracking. Silica-supported pincer-iridium complexes of the form [(≡SiO– R4 POCOP)Ir(CO)] ( R4 POCOP=κ 3 -C 6 H 3 -2,6-(OPR 2 ) 2 ) are effective for acceptorless alkane dehydrogenation, and have been shown stable up to 300 °C. However, while solution-phase analogues of such species have demonstrated high regioselectivity for terminal olefin production under transfer dehydrogenation conditions at or below 240 °C, in open systems at 300 °C, regioselectivity under acceptorless dehydrogenation conditions is consistently low. In this work, complexes [(≡SiO– tBu4 POCOP)Ir(CO)] (1) and [(≡SiO– iPr4 PCP)Ir(CO)] (2) were synthesized via immobilization of molecular precursors. These complexes were used for gas-phase butane transfer dehydrogenation using increasingly sterically demanding olefins, resulting in observed selectivities of up to 77 %. Finally, the results indicate that the active site is conserved upon immobilization.

02 PETROLEUM↗
DOE OSTI2022

Characteristics and radiolysis behavior of polyvinylchloride under accelerated proton and γ-irradiation

Here the effect of high energy protons and γ-irradiation on the structural properties, surface-energies, and toxicological properties of polyvinyl chloride (PVC) were studied due to the role PVC products play in many technologies including the nuclear industry. Accelerated 1–4 MeV protons impacting on PVC in vacuum lead to the formation of polyenyl radicals as shown by EPR and to an increase in free surface energy due to functionalization of the surface of the irradiated polymer. γ-irradiation leads to the formation of unsaturated bonds, carbonyl and hydroxyl groups as shown by IR and to the release of HCl. Correlated molecular orbital theory calculations of reaction thermodynamics were used to aid in the development of a mechanism in the absence of oxygen. The formation and accumulation of chromophores and auxochromic groups during γ-radiolysis of PVC leads to a gradual change of the initial white color of the polymer to yellow and then to brown and black with high sensitivity. A mixture of powdered PVC and silicate glue was used to determine the profile of a 60 Co γ-radiation beam on targets with a complex relief. γ-irradiated polymer does not have a local irritating effect due to a single application to the skin of mice in an adhesive mixture at a concentration of up to 5000 mg/kg. γ-radiolysis of PVC powder in air with a dose of up to 1400 kGy does not affect its acute toxicity when administered intragastrically to BDF1 mice. PVC and its γ-irradiated analogs are non-toxic at doses ≤5000 mg/kg.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2022

Low dose rate γ-irradiation protects fruit fly chromosomes from double strand breaks and telomere fusions by reducing the esi-RNA biogenesis factor Loquacious

Abstract It is still continuously debated whether the low-dose/dose-rate (LDR) of ionizing radiation represents a hazard for humans. Model organisms, such as fruit flies, are considered valuable systems to reveal insights into this issue. We found that, in wild-type Drosophila melanogaster larval neuroblasts, the frequency of Chromosome Breaks (CBs), induced by acute γ-irradiation, is considerably reduced when flies are previously exposed to a protracted dose of 0.4 Gy delivered at a dose rate of 2.5 mGy/h. This indicates that this exposure, which is associated with an increased expression of DNA damage response proteins, induces a radioadaptive response (RAR) that protects Drosophila from extensive DNA damage. Interestingly, the same exposure reduces the frequency of telomere fusions (TFs) from Drosophila telomere capping mutants suggesting that the LDR can generally promote a protective response on chromatin sites that are recognized as DNA breaks. Deep RNA sequencing revealed that RAR is associated with a reduced expression of Loquacious D (Loqs-RD) gene that encodes a well-conserved dsRNA binding protein required for esiRNAs biogenesis. Remarkably, loss of Loqs mimics the LDR-mediated chromosome protection as it decreases the IR-induced CBs and TFs frequency. Thus, our molecular characterization of RAR identifies Loqs as a key factor in the cellular response to LDR and in the epigenetic routes involved in radioresistance.

Porrazzo, A.↗