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DOE OSTI2020

Thermal perturbation of NMR properties in small polar and non-polar molecules

Water is an important constituent in an abundant number of chemical systems; however, its presence complicates the analysis of in situ 1 H MAS NMR investigations due to water’s ease of solidification and vaporization, the large changes in mobility, affinity for hydrogen bonding interactions, etc., that are reflected by dramatic changes in temperature-dependent chemical shielding. To understand the signatures of water and other small molecules in complex environments, in particular how water interacts with the other molecules, in this work the thermally-perturbed NMR properties of water are investigated in detail by in situ MAS NMR. Our results substantially extend the previously published temperature-dependent 1 H and 17 O chemical shifts, linewidths, and spin-lattice relaxation times over a much wider range of temperatures and with significantly enhanced thermal resolution. The following major results are obtained: Hydrogen bonding is clearly shown to weaken at elevated temperatures in both 1 H and 17 O spectra, showing an increase in chemical shielding. At low temperatures, tetrahedral domains of H-bonding networks are evidenced and the observation of solid ice is made under in situ MAS conditions. The 1 H chemical shift properties in other small polar and non-polar molecules have also been described over a range of temperatures, showing the dramatic effect hydrogen bonding perturbation. Gas phase species are described where chemical exchange between gas and liquid phases plays an important role on the observed NMR shifts. The results disclosed herein lay the foundation for a clearer interpretation of complex systems during the increasingly popular in situ NMR characterization at elevated temperatures and pressures for studying chemical systems containing water molecules.

17O NMR↗

DOE OSTI2021

Relationship between microstructure evolution and properties enhancement of carbon nanotubes‐filled polybutylene terephthalate/polypropylene blends induced by thermal annealing

Abstract Thermal annealing induced microstructure evolution and properties enhancement of polybutylene terephthalate/polypropylene/carbon nanotubes (PBT/PP/CNTs) nanocomposites was methodically investigated. The electrical conductive PBT/PP/CNTs nanocomposites with a low percolation threshold were obtained by simple melt blending due to the selective location of the CNTs in PBT phase and the formation of the double percolation structure. Thermal annealing further remarkably decreased the volume resistivity of the nanocomposites, with the maximum reduction of seven orders of magnitude. Scanning electron microscope observation and rheology tests demonstrated that the relatively large CNTs agglomerates were redistributed to build more homogeneous CNTs networks after annealing. The phase coalescence during annealing promoted the formation of the more perfect co‐continuous structure. These phenomena helped to enhance the electrical conductivity of the nanocomposites. Flexural properties of the nanocomposites were also enhanced after annealing, which might be due to the more effective stress transfer between the polymer and CNTs induced by the reconstructed CNTs networks. The nanocomposites obtained in this study possess excellent electrical and mechanical properties, which can be applied to the fields of sensors, electromagnetic interference shielding, anti‐static materials, and so forth.

Shang, Mengyao↗

DOE OSTI2023

Density Matrix Implementation of the Fermi–Löwdin Orbital Self-Interaction Correction Method

The Fermi–Löwdin orbital self-interaction correction (FLOSIC) method effectively provides a transformation from canonical orbitals to localized Fermi–Löwdin orbitals which are used to remove the self-interaction error in the Perdew–Zunger (PZ) framework. This transformation is solely determined by a set of points in space, called Fermi–Löwdin descriptors (FODs), and the occupied canonical orbitals or the density matrix. In this work, we provide a detailed workflow for the implementation of the FLOSIC method for removal of self-interaction error in DFT calculations in an orbital-by-orbital basis that takes advantage of the unitary invariant nature of the FLOSIC method. In this way, it is possible to cast the self-consistent energy minimization at fixed FODs in the same manner than standard Kohn–Sham with one additional term in the Kohn–Sham Hamiltonian that introduces the PZ self-interaction correction. Each energy minimization iteration is divided in two substeps, one for the density matrix and one for the FODs. Expressions for the effective Kohn–Sham matrix and FOD gradients are provided such that its implementation is suitable for most electronic structure codes. Here, we analyze the convergence characteristics of the algorithm and present applications for the evaluation of NMR shielding constants and real-time time-dependent DFT simulations based on the Liouville–von Neumann equation to calculate excitation energies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1974

Wind tunnel investigation of a simulated gunship helicopter engine-exhaust-windstream interaction

A wind tunnel investigation of the engine exhaust and windstream flow interaction on a gunship helicopter model was conducted in the Langley V/STOL tunnel. The investigation utilized a flow visualization technique employing neutrally buoyant helium filled bubbles to determine the cause of exhaust shield overheating during cruising flight and to evaluate means of eliminating the problem. The flow patterns were recorded with still cameras and on television magnetic tape. Exhaust flow impingement on the exhaust shield during cruise was found to cause the problem. Several flow altering devices were evaluated to find suitable ways to correct the problem. A flow deflector located on the model cowling upstream of the exhaust provides an effective solution.

Wilson, J. C.↗

NASA NTRS1977

Web-dendritic growth

The effects of various machine design parameters on the growth of web dendritic silicon ribbon were investigated. Ribbons were grown up to lengths of one meter, with widths increasing linearly up to one cm at the point of termination of growth. Thermal data were collected and evaluated for actual seeding and growth with variations in parameters affecting heat loss. It was found that for suitable growth, the mechanical system should be very rigid and stable, and the tolerances and specifications of the quartz crucibles must be far tighter than normal quartz tolerances. The widening rates of the ribbons were found to be a function of the temperature gradient rather than the temperature differences alone. A twin spacing in the seed of 3 microns to 2 microns was found to be unfavorable for growth; whereas spacing of 0.9 microns to 2 microns and 8 microns to 2 microns were favorable. Thermal modeling studies of the effects of furnace design parameters on the temperature distributions in melt and the growth of the dendritic web ribbon showed that the pull rate of the ribbon is strongly dependent on the temperature of the top thermal shield, the spacing between this shield and the melt, and the thickness of the growing web.

Hilborn, R. B.↗

NASA NTRS1986

The production rate of cosmogenic 21-Ne in chondrites deduced from 81-Kr measurements

Cosmogenic Ne-21 is used widely to calculate exposure ages of stone meteorites. In order to do so, the production rate P(21) must be known. This rate, however, is dependent on the chemical composition of the meteorite as well as the mass of, and position within, the meteoroid during its exposure to the cosmic radiation. Even for a mean shielding the production rates determined from measurments of different radionuclides vary by a factor of two. A method that can be used to determine exposure ages of meteorites that avoids shielding and chemical composition corrections is the -81-Kr-Kr-method. However, for chondrites, in many cases, the direct determination of production rates for the Kr isotopes is prevented by the trapped gases and the neutron effects on bromine. Therefore, this method was applied to four eucrite falls and then their 81-Kr-83-Kr-ages were compared to their cosmogenic Ne-21 and Ar-38 concentrations. The eucrites Bouvante-le-Haut, Juvinas, Sioux County, and Stannern were chosen for these measurements because of their similar chemical composition regarding the major elements.

Schultz, L.↗

NASA NTRS1998

Initial Evaluation of Space Environmental Effects on the NGST Sunshield

The "Next Generation Space Telescope" (NGST), the follow-on telescope to the Hubble Space Telescope, will carry on exploration of the early universe with a primary mirror 6-8 meters in diameter optimized to operate in the infrared. The mirror and its instruments will perform extremely deep exposures at near infra-red wavelengths (0.5-30 microns), and will operate for 5-10 years. In order to achieve the requirements, cryogenic temperatures between 30-60 Kelvin must be maintained on the telescope (OTA) and in the science module (SIM). A primary feature for passive cooling in the designs presented is that of an enormous, light-weight deployable sunshield. As a result, issues of contamination from the sunshield and space environmental effects on the sunshield itself present a critical matter: if the sunshield becomes a source of contamination, or if environmental effects damage the sunshield, the NGST mission could be compromised or could fail completely. A molecular redistribution analysis has been performed on the Goddard Space Flight Center (GSFC) design for NGST. The analysis revealed that because the shield will initially cool down faster than the OTA, the shield would not be a significant source of molecular contamination during the cooling phase. However, if the shield were ever to warm up, it would be a very large source of molecular contamination. The sunshield itself is susceptible to degradation from an external source of contamination: the space environment at L2 or at 1 x 3 AU. It is therefore necessary to design the sunshield to withstand the space environment. Thin films and coatings on the sunshield have been evaluated and testing has begun so that a suitable film and/or coating can be chosen or developed for the NGST mission. The evaluation and test results will be presented.

Wooldridge, Eve M.↗

NASA NTRS2010

NASA Self-Assessment of Space Radiation Research

Space exploration involves unavoidable exposures to high-energy galactic cosmic rays whose penetration power and associated secondary radiation makes radiation shielding ineffective and cost prohibitive. NASA recognizing the possible health dangers from cosmic rays notified the U.S. Congress as early as 1959 of the need for a dedicated heavy ion accelerator to study the largely unknown biological effects of galactic cosmic rays on astronauts. Information and scientific tools to study radiation health effects expanded over the new decades as NASA exploration programs to the moon and preparations for Mars exploration were carried out. In the 1970 s through the early 1990 s a more than 3-fold increase over earlier estimates of fatal cancer risks from gamma-rays, and new knowledge of the biological dangers of high LET radiation were obtained. Other research has increased concern for degenerative risks to the central nervous system and other tissues at lower doses compared to earlier estimates. In 1996 a review by the National Academy of Sciences Space Science Board re-iterated the need for a dedicated ground-based accelerator facility capable of providing up to 2000 research hours per year to reduce uncertainties in risks projections and develop effective mitigation measures. In 1998 NASA appropriated funds for construction of a dedicated research facility and the NASA Space Radiation Laboratory (NSRL) opened for research in October of 2003. This year marks the 8th year of NSRL research were about 1000 research hours per year have been utilized. In anticipation of the approaching ten year milestone, funded investigators and selected others are invited to participate in a critical self-assessment of NSRL research progress towards NASA s goals in space radiation research. A Blue and Red Team Assessment format has been integrated into meeting posters and special plenary sessions to allow for a critical debate on the progress of the research and major gaps areas. Blue teams will highlight progress and important new knowledge gained. Red teams will challenge the Blue teams on proposed highlights and point to Gaps not considered. We will review the current space radiation Risks and Gaps under investigation at NASA, critical data sets and research highlights anticipated, and possible goals for future research at NSRL.

Cucinotta, Francis A.↗

NASA NTRS2011

Direct Solar Wind Proton Access into Permanently Shadowed Lunar Polar Craters

Recent analyses of Lunar Prospector neutron spectrometer (LPNS) data have suggested that high abundances of hydrogen exist within cold traps at the lunar poles, and it has often been assumed that hydrogen-bearing volatiles sequestered in permanent shadow are topographically shielded from sputtering by solar wind protons. However, recent simulation results are presented showing that solar wind protons clearly access the floor of an idealized, shadowed lunar crater through a combination of thermal and ambipolar processes, in effect creating a plasma "miniwake". These simulations are the first to model the mini-wake environment in two spatial dimensions with a self-consistent lunar surface-plasma interaction. Progress is reported on constraining the nonzero particle fluxes and energies incident on kilometer-scale shadowed topography, such as a small crater embedded within a larger one. The importance of direct solar wind proton bombardment is discussed within the context of understanding the stability and inventory of hydrogen-bearing volatiles in shadow at the lunar poles. The support of the National Lunar Science institute, the DREAM institute, LPROPS, and the NASA Postdoctoral Program at NASA Goddard Space Flight Center administered by ORAU are gratefully acknowledged.

Zimmerman, M. I.↗

DOE OSTI2020

Technology Maturation of Hot Isostatic Pressing for Nuclear Waste Treatment - 20259

ANSTO is constructing a nuclear waste treatment facility for the immobilization of intermediate-level liquid waste (ILLW) from its nuclear medicine production [1]. This facility shall deploy ANSTO Synroc process technology that converts a liquid waste stream into a durable solid wasteform. Hot Isostatic pressing (HIP) shall be employed to consolidate the dry powdered waste effectively reducing the waste volume and immobilizing the waste components. This paper presents the technology maturation for HIP technology for utilisation in a nuclear waste treatment facility. The HIP has been designed to operate in a remote shielded enclosure, fully integrated with the front-end powder production. Attention has been given in the HIP system design to ensure that it can operate and be maintained to achieve the required production output of the facility. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

NASA NTRS1998

Optical Property Enhancement and Durability Evaluation of Heat Receiver Aperture Shield Materials

Under the Solar Dynamic Flight Demonstration (SDFD) program, NASA Lewis Research Center worked with AlliedSignal Aerospace, the heat receiver contractor, on the development, characterization and durability testing of refractory metals to obtain appropriate optical and thermal properties for the SDFD heat receiver aperture shield. Molybdenum and tungsten foils were grit-blasted using silicon carbide or alumina grit under various grit-blasting conditions for optical property enhancement. Black rhenium coated tungsten foil was also evaluated. Tungsten, black rhenium-coated tungsten, and grit-blasted tungsten screens of various mesh sizes were placed over the pristine and grit-blasted foils for optical property characterization. Grit-blasting was found to be effective in decreasing the specular reflectance and the absorptance/emittance ratio of the refractory foils. The placement of a screen further enhanced these optical properties, with a grit-blasted screen over a grit-blasted foil producing the best results. Based on the optical property enhancement results, samples were tested for atomic oxygen and vacuum heat treatment durability. Grit-blasted (Al2O3 grit) 2 mil tungsten foil was chosen for the exterior layer of the SDFD heat receiver aperture shield. A 0.007 in. wire diameter, 20 x 20 mesh tungsten screen was chosen to cover the tungsten foil. Based on these test results, a heat receiver aperture shield test unit has been built with the screen covered grit-blast tungsten foil exterior layers. The aperture shield was tested and verified the thermal and structural durability of the outer foil layers during an off-pointing period.

deGroh, Kim K.↗

DOE OSTI2023

Regional Economic Impacts of the Los Angeles 100% Renewable Energy Transition

To help mitigate greenhouse gas (GHGs) generation from burning fossil fuels, many state and local governments are requiring utilities to dramatically increase the share of electricity generated from renewable sources. The City of Los Angeles has set a target of 100% renewable energy by 2045 and has formulated a plan that considers nine potential alternative scenarios that differ by technology, location, and timing. Each scenario has a unique set of local investments, operating and maintenance (O&M) costs, and concomitant rate structures. In this study we develop and apply a computable general equilibrium (CGE) model built specifically for LA to estimate and compare the economic impacts for each of the scenarios over time relative to a reference case. We find differences in economic impacts across scenarios, depending on the level and timing of investment and O&M expenditures, as well as differences in the relative rate changes across scenarios. Results show that employment and economic output are positively correlated with greater capital and O&M spending, while higher electricity rates can dampen economic activity. Several scenarios generate positive economic impacts relative to the reference case, showing that the transition need not have harmful economic impacts, and all scenarios generate a number of other positive co-benefits, such as reduced damage to health from the reduction of ordinary air pollutants. The net employment impacts from 2026 to 2045 across the scenarios range from a low of 3,600 job-year losses annually to 4,700 job-year gains, both around only 0.1% of the baseline average annual employment in the city over that period. The analysis also indicates that lower-income households are relatively more affected than others by the scenarios. Overall, even in the most negatively impactful case, the economic output and employment effects are quite small when taken in the context of the overall size of the regional economy and the large reduction in GHGs.

economic impact modeling↗

NASA NTRS1996

Silicon Carbide Transistor For Detecting Hydrocarbon Gases

Proposed silicon carbide variable-potential insulated-gate field-effect transistor specially designed for use in measuring concentrations of hydrocarbon gases. Devices like this prove useful numerous automotive, industrial, aeronautical, and environmental monitoring applications.

Shields, Virgil B.↗

NASA NTRS1989

Analysis of radar images of the active volcanic zone at Krafla, Iceland: The effects of look azimuth biasing

The geomorphic expression of Mid-Ocean-Ridge (MOR) volcanism in a subaerial setting occurs uniquely on Earth in Iceland, and the most recent MOR eruptive activity has been concentrated in the Northeastern Volcanic Zone in an area known as Krafla. Within the Krafla region are many of the key morphologic elements of MOR-related basaltic volcanism, as well as volcanic explosion craters, subglacial lava shields, tectonic fissure swarms known as gjar, and basaltic-andesite flows with well developed ogives (pressure-ridges). The objective was to quantify the degree to which the basic volcanic and structural features can be mapped from directional SAR imagery as a function of the look azimuth. To accomplish this, the current expression of volcanic and tectonic constructs was independently mapped within the Krafla region on the E, W, and N-looking SAR images, as well as from SPOT Panchromatic imagery acquired in 1987. The initial observations of the E, W, and N images indicates that fresh a'a lava surfaces are extremely radar bright (rough at 3 cm to meter scales) independent of look direction; this suggests that these flows do not have strong flow direction related structures at meter and cm scales, which is consistent with typical Icelandic a'a lava surfaces in general. The basic impression from a preliminary analysis of the effects of look azimuth biasing on interpretation of the geology of an active MOR volcanic zone is that up to 30 percent of the diagnostic features can be missed at any given look direction, but that having two orthogonal look direction images is probably sufficient to prevent gross misinterpretation.

Garvin, J. B.↗

NASA NTRS1975

Data report for tests on the heat transfer effects of the 0.0175 scale Rockwell International Space Shuttle Vehicle model 22-OT in the AEDC 50 inch B wind tunnel (0H4B), volume 1

Results of wind tunnel heat transfer tests of 0.0175-scale Rockwell International Space Shuttle Vehicle configurations for orbiter alone, tank alone, and orbiter plus external tank are presented. Body flap shielding of SSME's during simulated entry was investigated. The tests were conducted at Mach 8 for thirteen Reynolds number.

Foster, T. F.↗

NASA NTRS1975

Data report for tests on the heat transfer effects of the 0.0175-scale Rockwell International Space Shuttle Vehicle model 22-OT in the AEDC 50-inch B wind tunnel (OH4B), volume 3

Results of wind tunnel heat transfer tests of 0.0175-scale Rockwell International Space Shuttle Vehicle configurations for orbiter alone, tank alone, and orbiter plus external tank are presented. Body flap shielding of SSME's during simulated entry was also investigated. The tests were conducted at Mach 8 for thirteen Reynolds number per foot values ranging from 0.5 million to 3.72 million.

Foster, T. F.↗

NASA NTRS1977

Designing the L-1011 to minimize rotor failures effects

Design philosophies used in the L-1011 aircraft to provide protection against rotor fragments include: (1) incorporating into the rotor design features that tend to promote small fragments if failure occurs; (2) containing the fragments within the engine shell or greatly reducing the energy content of those fragments that are eventually uncontained; (3) shielding vulnerable elements or systems with heavy structural members that tend to stop or deflect high velocity fragments; and (4) incorporating redundant and/or backup systems into the basic design and separating these systems so as to minimize the probability that more than one system will be damaged by an uncontained rotor fragment. Some of the design features that were incorporated into the Rolls-Royce RB211 engine are discussed, and two in-service experiences are considered in order to illustrate the practical operation of these features.

Wignot, J. E.↗

NASA NTRS1977

Study of the ablative effects on tektites: Atmosphere entry of a swarm of tektites

The large variety of ablation markings observed on recovered tektites lead to the previously proposed swarm wake model which states that the lead peripheral tektites bore the blunt of aerodynamic heating upon entry, and that the bulk of tektites in the wake enjoyed partial shielding at the expense of the leaders. Further considerations are presented in support of this model. Quantitative assessments indicate that wake shielding might indeed have provided for substantially less heating than would have been experienced by a tektite entering an undisturbed atmosphere along a similar trajectory. For the case of strong wake shielding it is even possible that the surface temperature of a falling tektite had barely reached its melting point. In the distribution of tektites, there is a size band (near R = 0.5 cm) which is least susceptible to melting.

Sepri, P.↗