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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 775 records · Page 43
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

The spectroscopic foundation of radiative forcing of climate by carbon dioxide

The radiative forcing (RF) of carbon dioxide (CO 2 ) is the leading contribution to climate change from anthropogenic activities. Calculating CO 2 RF requires detailed knowledge of spectral line parameters for thousands of infrared absorption lines. A reliable spectroscopic characterization of CO 2 forcing is critical to scientific and policy assessments of present climate and climate change. Our results show that CO 2 RF in a variety of atmospheres is remarkably insensitive to known uncertainties in the three main CO 2 spectroscopic parameters: the line shapes, line strengths, and half widths. We specifically examine uncertainty in RF due to line mixing as this process is critical in determining line shapes in the far wings of CO 2 absorption lines. RF computed with a Voigt line shape is also examined. Overall, the spectroscopic uncertainty in present-day CO 2 RF is less than 1%, indicating a robust foundation in our understanding of how rising CO 2 warms the climate system.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

The Nature of the Technetium Species Formed During the Oxidation of Technetium Dioxide with Oxygen and Water

The oxidation of TcO 2 with O 2 in the presence of H 2 O at 250 °C was investigated; Tc 2 O 7 and a red product were observed after the reaction. UV/Visible spectroscopy and a cerium titration on the “red” product are consistent with the presence of a reduced Tc species. It is proposed that the “red” product was formed by the hydrolysis of Tc 2 O 7 to HTcO 4 followed by the reduction of HTcO 4 . The reaction products of TcO 2 with O 2 /H 2 O at 250 °C were also studied by mass spectrometry. The main dinuclear species were Tc 2 O 7 and Tc 2 O 5 , while the main mononuclear species were TcO 3 and HTcO 4 . The compound HTcO 4 and associated hydrates were simulated to identify candidate structures for the “red” product; however, neither the acid nor any related hydrates exhibited the UV/Visible signature of the “red” product.

Childs, Bradley C.↗
DOE OSTI2019

Effects of Bone Marrow Autotransplantation on the Bone Marrow Neurotransmitter Structures

Morphological structures involved in local regulation of tissue processes and the neurotransmitters they produce are assumed to play an important role in the pathogenesis of oncological diseases. We studied the dynamics of neurotransmitter cell counts and distribution of catecholamines and serotonin in them and analyzed proliferative activity of hemopoietic cells in the bone marrow of mice after bone marrow autotransplantation. The bone marrow of male mice was studied by fluorescent and immunohistochemical methods after injection of the bone marrow from the same mouse into the caudal vein. The count of neurotransmitter cells and the cell proliferation index increased after bone marrow autotransplantation.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2013

Wetting of sodium on β''-Al 2 O 3 /YSZ composites for low temperature planar sodium-metal halide batteries

Wetting of Na on B”-Al 2 O 3 /YSZ composites was investigated using the sessile drop technique. The effects of moisture and surface preparation were studied at low temperatures. Electrical conductivity of Na/B”-Al 2 O 3 -YSZ/Na cells was also investigated at low temperatures and correlated to the wetting behavior. The use of planar B”-Al 2 O 3 substrates at low temperature with low cost polymeric seals is realized due to improved wetting at low temperature and conductivity values consistent with the literature.

25 ENERGY STORAGE↗
DOE OSTI2014

Effect of spatial confinement on magnetic hyperthermia via dipolar interactions in Fe3O4 nanoparticles for biomedical applications

In this work, the effect of nanoparticle confinement on the magnetic relaxation of iron oxide (Fe3O4) nanoparticles (NP) was investigated by measuring the hyperthermia heating behavior in high frequency alternating magnetic field. Three different Fe3O4 nanoparticle systems having distinct nanoparticle configurations were studied in terms of magnetic hyperthermia heating rate and DC magnetization. All magnetic nanoparticle (MNP) systems were constructed using equivalent ~10nm diameter NP that were structured differently in terms of configuration, physical confinement, and interparticle spacing. The spatial confinement was achieved by embedding the Fe3O4 nanoparticles in the matrices of the polystyrene spheres of 100 nm, while the unconfined was the free Fe3O4 nanoparticles well-dispersed in the liquid via PAA surface coating. Assuming the identical core MNPs in each system, the heating behavior was analyzed in terms of particle freedom (or confinement), interparticle spacing, and magnetic coupling (or dipole-dipole interaction). DC magnetization data were correlated to the heating behavior with different material properties. Analysis of DC magnetization measurements showed deviation from classical Langevin behavior near saturation due to dipole interaction modification of the MNPs resulting in a high magnetic anisotropy. It was found that the Specific Absorption Rate (SAR) of the unconfined nanoparticle systems were significantly higher than those of confined (the MNPs embedded in the polystyrene matrix). This increase of SAR was found to be attributable to high Néel relaxation rate and hysteresis loss of the unconfined MNPs. It was also found that the dipole-dipole interactions can significantly reduce the global magnetic response of the MNPs and thereby decrease the SAR of the nanoparticle systems.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Background studies for the MINER Coherent Neutrino Scattering reactor experiment

The proposed Mitchell Institute Neutrino Experiment at Reactor (MINER) experiment at the Nuclear Science Center at Texas A&M University will search for coherent elastic neutrino-nucleus scattering within close proximity (about 2 m) of a 1 MW TRIGA nuclear reactor core using low threshold, cryogenic germanium and silicon detectors. Given the Standard Model cross section of the scattering process and the proposed experimental proximity to the reactor, as many as 5–20 events/kg/day are expected. In this work, we discuss the status of preliminary measurements to characterize the main backgrounds for the proposed experiment. Both in situ measurements at the experimental site and simulations using the MCNP and GEANT4 codes are described. A strategy for monitoring backgrounds during data taking is briefly discussed.

47 OTHER INSTRUMENTATION↗
DOE OSTI2018

Performance of the first 150 mm diameter Cryogenic silicon ionization detectors with contact-free electrodes

Cryogenic semiconductor detectors operated at temperatures below 100 mK are commonly used in particle physics experiments searching for dark matter. The largest such germanium and silicon detectors, with diameters of 100 mm and thickness of 33 mm, are planned for use by the Super Cryogenic Dark Matter Search (SuperCDMS) experiment at SNOLAB, Canada. Still larger individual detectors are being investigated to scale up the sensitive mass of future experiments. We present here the first results of testing two prototype 150 mm diameter silicon ionization detectors. The detectors are 25 mm and 33 mm thick with masses 1.7 and 2.2 times larger than those currently planned for SuperCDMS. These devices were operated with contact-free bias electrodes to minimize leakage currents which currently limit operation at high bias voltages. The results show promise for the use of such technologies in solid state cryogenic detectors.

150 mm↗
DOE OSTI2020

An in-situ movable calibration source for cryogenic particle detectors

A prototype device capable of moving a radioactive calibration source to multiple positions was operated at millikelvin temperatures using a modified commercial stepper motor. It was developed as an in-situ calibration strategy for cryogenic dark matter detectors. Data taken by scanning a calibration source across multiple radial positions of a prototype dark matter detector demonstrated its functionality. Construction, heat load, and operation of the device are discussed, as is the effect of the motor on the detector operation. A sample dataset taken over multiple positions of a SuperCDMS detector is presented as an example of the utility of such a device.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Sex-related differential susceptibility to doxorubicin-induced cardiotoxicity in B6C3F{sub 1} mice

Sex is a risk factor for development of cardiotoxicity, induced by the anti-cancer drug, doxorubicin (DOX), in humans. To explore potential mechanisms underlying differential susceptibility to DOX between sexes, 8-week old male and female B6C3F{sub 1} mice were dosed with 3 mg/kg body weight DOX or an equivalent volume of saline via tail vein once a week for 6, 7, 8, and 9 consecutive weeks, resulting in 18, 21, 24, and 27 mg/kg cumulative DOX doses, respectively. At necropsy, one week after each consecutive final dose, the extent of myocardial injury was greater in male mice compared to females as indicated by higher plasma concentrations of cardiac troponin T at all cumulative DOX doses with statistically significant differences between sexes at the 21 and 24 mg/kg cumulative doses. A greater susceptibility to DOX in male mice was further confirmed by the presence of cytoplasmic vacuolization in cardiomyocytes, with left atrium being more vulnerable to DOX cardiotoxicity. The number of TUNEL-positive cardiomyocytes was mostly higher in DOX-treated male mice compared to female counterparts, showing a statistically significant sex-related difference only in left atrium at 21 mg/kg cumulative dose. DOX-treated male mice also had an increased number of γ-H2A.X-positive (measure of DNA double-strand breaks) cardiomyocytes compared to female counterparts with a significant sex effect in the ventricle at 27 mg/kg cumulative dose and right atrium at 21 and 27 mg/kg cumulative doses. This newly established mouse model provides a means to identify biomarkers and access potential mechanisms underlying sex-related differences in DOX-induced cardiotoxicity. - Highlights: • Doxorubicin caused greater heart injury in male mice than females. • Doxorubicin caused vacuolization in cardiomyocytes only in male mice. • TUNEL-positive cardiomyocytes was higher in DOX-treated male mice. • γ-H2A.X-positive cardiomyocytes was greater in DOX-treated male mice.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

X-ray Transient Absorption Spectroscopy Reveals Light Responses of Cobalt Centers in Co-Pi OER Catalytical Devices under Electrochemical Biases

Here, operando X-ray transient absorption measurements were successfully performed for the first time on the Co-Pi catalyst, confirming a photoreduction in Co-Pi under 400 nm blue light excitation. This provides key insights into spectroelectrochemical mechanistic studies of relevant oxygen evolution catalysts and guidance for photocatalysis using these metal oxides. Limiting blue-light exposure of these films should allow for better self-healing and higher turnover in photon-driven water oxidation. These results also demonstrate the importance of performing XTA measurements under operating conditions. Further development of this technique will allow for analysis of complex materials such as tethered molecules on surfaces and in complex device architectures to yield beneficial data for applied materials.

electrochemical cells↗
DOE OSTI2024

Effects of Structural Constraints on Excited-State Properties in Dimeric Cu(I) Diimine Complexes

Copper(I) bis-diimine complexes have played important roles in light-activated processes that can lead to their potential applications in photocatalysis and chemical sensing. Their metal-to-ligand charge-transfer (MLCT) excited-state properties are tunable by various structural factors. Dimeric Cu(I) complexes with connecting diimine derivative ligands offer another structural tuning platform for the excited-state properties. Here, we investigate excited-state properties in two covalently connected dimeric Cu(I)'s with varying structural constraints exerted by the number of carbons in the polyethylene bridge (C0 and C4) connecting the two copper(I) diimine moieties. An interesting feature of Cu(I) diimine complexes is their ability to flatten following a photoinduced structural change. Herein, we observe larger structural constraints and more structural rearrangement required upon excitation of the longer bridged complex C4 to achieve a conformation toward a more flattened tetrahedral coordination geometry compared to the shorter bridged C0. Vibrational wavepacket analysis of these complexes further supports the effect of these structural constraints where we observe a more rapid dephasing of the C0 complex, as opposed to the C4 complex, despite similar normal mode vibrations. The experimental results were supplemented by TDDFT calculations. In conclusion, the studies provide insight into using metal-metal interactions through constraints to tune excited-state dynamics and pathways.

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

Ditechnetium heptoxide revisited: Solid-state, gas-phase, and theoretical studies

Here, ditechnetium heptoxide was synthesized from the oxidation of TcO 2 with O 2 at 450 °C and characterized by single crystal X-ray diffraction (SCXRD), electron impact mass spectrometry (EI-MS) and theoretical methods. Refinement of the structure at 100 K indicates that Tc 2 O 7 crystallizes as a molecular solid in the orthorhombic space group Pbca (a = 7.312(3) Å, b = 5.562(2) Å, c = 13.707(5) Å, V = 557.5(3) Å 3 ). The Tc 2 O 7 molecule can be described as corner-sharing TcO4 tetrahedra (Tc---Tc = 3.698(1) Å and Tc-O Bri -Tc = 180.0°). The EI-MS spectrum of Tc 2 O 7 consists of both mononuclear and dinuclear species. The main dinuclear species in the gas-phase are Tc 2 O 7 (100%) and Tc 2 O 5 (56%), while the main mononuclear species are TcO 3 (33.9%) and TcO 2 (42.8%). The difference in the relative intensities of the M 2 O 5 (M = Tc, Re) fragments (1.7% for Re) indicate that these Group 7 elements exhibit different gas phase chemistry. The solid-state structure of Tc 2 O 7 was investigated by density functional theory (DFT) methods. The optimized structure of the Tc 2 O 7 molecule is in good agreement with the experimental one. Simulations indicate that the more favorable geometry for the Tc 2 O 7 molecule in the gas-phase is bent (Tc-O Bri -Tc = 156.5°), while linear (Tc-O Bri -Tc = 180.0°) is favored in the solid state.

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

Molecular and electronic structures of M 2 O 7 (M = Mn, Tc, Re)

The molecular and electronic structures for the Group 7b heptoxides were investigated by computational methods as both isolated molecules and in the solid-state. The metal-oxygen-metal bending angle of the single molecule increased with increasing atomic number, with Re 2 O 7 preferring a linear structure. Natural bond orbital and localized orbital bonding analyses indicate that there is a three-center covalent bond between the metal atoms and the bridging oxygen, and the increasing ionic character of the bonds favors larger bond angles. The calculations accurately reproduce the experimental crystal structures within a few percent. Analysis of the band structures and density of states shows similar bonding for all of the solid-state heptoxides, including the presence of the three-center covalent bond. DFT+U simulations show that PBE-D3 underpredicts the band gap by ~0.2 eV due to an under-correlation of the metal d conducting states. As a result, homologue and compression studies show that Re 2 O 7 adopts a polymeric structure because the Re-oxide tetrahedra are easily distorted by packing stresses to form additional three-center covalent bonds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Infrared Spectroelectrochemical Insights into Rhenium-Based Supramolecular Assemblies for Electron Storage and Transfer

Three supramolecular square assemblies featuring Re(CO)3Cl corners and monodentate pyridyl linkers [4,4′-bipyridine, (1a), pyrazine (2a), and 1,2-di(4-pyridyl)ethylene (3a), where a denotes the native state] were synthesized and studied via infrared spectroelectrochemistry (IR-SEC). IR-SEC revealed that the length of the bridging ligand and degree of electronic coupling in rhenium squares greatly impact the reduction pathway in both inert and CO2 atmospheres; notably, the squares are capable of interacting with CO2 after only ligand reduction, thereby avoiding the need for an additional reductive event to generate the rhenium anion. This mechanism differs from that of mononuclear complexes, highlighting how unique redox properties can be endowed by electronic coupling in supramolecular systems.

Koehne, Sydney Marie↗
DOE OSTI2017

Parametrization and Benchmark of Long-Range Corrected DFTB2 for Organic Molecules

In this paper, we present the parametrization and benchmark of long-range corrected second-order density functional tight binding (DFTB), LC-DFTB2, for organic and biological molecules. The LC-DFTB2 model not only improves fundamental orbital energy gaps but also ameliorates the DFT self-interaction error and overpolarization problem, and further improves charge-transfer excited states significantly. Electronic parameters for the construction of the DFTB2 Hamiltonian as well as repulsive potentials were optimized for molecules containing C, H, N, and O chemical elements. We use a semiautomatic parametrization scheme based on a genetic algorithm. With the new parameters, LC-DFTB2 describes geometries and vibrational frequencies of organic molecules similarly well as third-order DFTB3/3OB, the de facto standard parametrization based on a GGA functional. Finally, LC-DFTB2 performs well also for atomization and reaction energies, however, slightly less satisfactorily than DFTB3/3OB.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Analysis of Water Vapor Absorption in the Far-Infrared and Submillimeter Regions Using Surface Radiometric Measurements From Extremely Dry Locations

The second Radiative Heating in Underexplored Bands Campaign (RHUBC-II) was conducted in 2009 by the U.S. Department of Energy Atmospheric Radiation Measurement program to improve water vapor spectroscopy in the far-infrared spectral region. RHUBC-II was located in an extremely dry region of Chile to ensure very low opacities in this spectral region. Spectrally resolved measurements by a far-infrared spectrometer and a submillimeter interferometer from RHUBC-II are compared with line-by-line radiative transfer model calculations. Water vapor amounts and temperatures used in the calculations come from collocated radiosondes, with extensive adjustments to correct for issues due to the campaign's dry conditions and mountainous terrain. A reanalysis is also performed of far-infrared measurements taken at the Atmospheric Radiation Measurement North Slope of Alaska site before and during the first RHUBC campaign. These analyses determine that differences between the measurements and model calculations using existing spectroscopic parameters are significant in the far-infrared and submillimeter regions, leading to the derivation of improved water vapor continuum absorption coefficients and air-broadened widths of 74 water vapor lines. The foreign continuum is increased by more than 50% in part of the far-infrared and the widths of more than 20 lines are changed by more than 10%. The uncertainty in the foreign continuum coefficients is estimated as greater than 20% in some spectral regions, primarily a consequence of the uncertainty in the specification of water vapor. The improved far-infrared spectroscopic parameters have a notable impact on calculated spectral radiances and a modest impact on broadband radiative fluxes and heating rates.

54 ENVIRONMENTAL SCIENCES↗