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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Selective Catalytic Oxidations: Opportunities and Challenges for the Selective Conversion of Renewable Resources

The goal of this DOE-funded project was to investigate the fundamental science related to selective catalytic oxidation reactions for converting renewable polyhydroxylated bio-feedstocks into new classes of value-added chemicals. The focus was on selective oxidation catalysis, specifically the mechanisms and origin of chemoselectivity for the selective Pd-catalyzed aerobic oxidations of biomass-derived polyols and carbohydrates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1986

On the relationship between optically selected and X-ray-selected active galactic nuclei

Available information on the optically selected active galactic nuclei (AGNs) (luminosity function, cosmological evolution, etc.), together with the knowledge of their X-ray to optical luminosity ratio, are used to predict the overall properties of X-ray-selected active galactic nuclei (number counts, evolution, luminosity and redshift distributions, etc.). The predicted properties are then compared with those observed. Similarly, predictions are carried out for the optical properties of the X-ray-selected AGN parent population. In the search for a possibility explanation for discrepancies, preliminary results are reported.

Franceschini, A.↗
NASA NTRS1989

The mechanism for the scale selection of tropical intraseasonal oscillations. I - Selection of wavenumber 1 and the three-scale structure

The mechanism for the scale selection of tropical intraseasonal oscillations (ISO), was investigated using two models which differed only in the cumulus parameterization. In the first, more complicated model, moisture budgets are treated explicitly, and the cumulus parameterization of Kuo (1974) is used. Using this model, the ISO with the wavenumber 1 structure was successfully reproduced, and some possible nonlinear causes for the selection of wavenumber 1 were specified. The second model does not employ moisture; in this model, cumulus convection is related to low-level convergence only. The three possible causes obtained in the first experiment were parameterized, and could be added to or eliminated from the second model, making it possible to determine which nonlinear property was essential for the mechanism of the wavenumber selection.

Itoh, Hisanori↗
NASA NTRS2010

An Analysis of the Selected Materials Used in Step Measurements During Pre-Fits of Thermal Protection System Tiles and the Accuracy of Measurements Made Using These Selected Materials

The goal of this research project was be to compare and contrast the selected materials used in step measurements during pre-fits of thermal protection system tiles and to compare and contrast the accuracy of measurements made using these selected materials. The reasoning for conducting this test was to obtain a clearer understanding to which of these materials may yield the highest accuracy rate of exacting measurements in comparison to the completed tile bond. These results in turn will be presented to United Space Alliance and Boeing North America for their own analysis and determination. Aerospace structures operate under extreme thermal environments. Hot external aerothermal environments in high Mach number flights lead to high structural temperatures. The differences between tile heights from one to another are very critical during these high Mach reentries. The Space Shuttle Thermal Protection System is a very delicate and highly calculated system. The thermal tiles on the ship are measured to within an accuracy of .001 of an inch. The accuracy of these tile measurements is critical to a successful reentry of an orbiter. This is why it is necessary to find the most accurate method for measuring the height of each tile in comparison to each of the other tiles. The test results indicated that there were indeed differences in the selected materials used in step measurements during prefits of Thermal Protection System Tiles and that Bees' Wax yielded a higher rate of accuracy when compared to the baseline test. In addition, testing for experience level in accuracy yielded no evidence of difference to be found. Lastly the use of the Trammel tool over the Shim Pack yielded variable difference for those tests.

Kranz, David William↗
DOE OSTI2026

Brightest Cluster Galaxy ellipticity as proxy for halo shape: Orientation bias, assembly bias, and potential selection effects in SZ-selected clusters

The orientation of triaxial galaxy clusters with respect to the line-of-sight is expected to be one of the prime sources of scatter and potential bias in optical observables (e.g., richness and weak-lensing signal) of galaxy clusters. In this work, we use the observed shape of the central Brightest Cluster Galaxy (BCG) as proxy for the orientation along the line-of-sight for clusters selected via the Sunyaev-Zel'dovich (SZ) effect from the South Pole Telescope (SPT) and Atacama Cosmology Telescope (ACT) surveys, matched to optically selected clusters from the Dark Energy Survey Year 3 (DES). We construct two samples of clusters that are designed to be identical in SZ mass estimate and redshift but with the roundest vs. the most elliptical BCGs, which we expect to correspond to BCGs (and clusters) with major axes aligned along the line-of-sight vs. in the plane of the sky, respectively. We find that the optical richness of round-BCG clusters is $\sim 10$% larger than that of elliptical-BCG clusters, in agreement with the expectation from projection effects and presenting the first such detection in data. The density profiles, however, are not in agreement with the expectation from projection effects: the 1-halo term (below $6~h^{-1}\rm{Mpc}$) of both the weak-lensing and galaxy density profiles are the same for the subsamples, contrary to previous studies based on X-ray selected clusters. In the 2-halo regime (above $6~h^{-1}\rm{Mpc}$), we find a significant excess of the elliptical-BCG cluster profiles compared to the round-BCG cluster profiles, which is the opposite of the expectation from numerical simulations. We hypothesize that the intrinsic shape of the BCG reflects not just the orientation angle, but also intrinsic properties of the cluster which can affect both the SZ signal and the amplitude of the 2-halo term.

Srinivasan, Radhakrishnan [SUNY, Stony Brook] (ORC↗
DOE OSTI2018

Grain boundary selective oxidation and intergranular stress corrosion crack growth of high-purity nickel binary alloys in high-temperature hydrogenated water

The effects of alloying elements in Ni-5at%X binary alloys on intergranular (IG) corrosion and stress corrosion cracking (SCC) have been assessed in 300-360°C hydrogenated water at the Ni/NiO stability line. Alloys with Cr or Al additions exhibited grain boundary oxidation and IGSCC, while localized degradation was not observed for pure Ni, Ni-Cu or Ni-Fe alloys. Environment-enhanced crack growth was determined by comparing the response in water and N2 gas. Results demonstrate that selective grain boundary oxidation of Cr and Al promoted IGSCC of these Ni alloys in hydrogenated water.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2016

Computational Approach for Epitaxial Polymorph Stabilization through Substrate Selection

With the ultimate goal of finding new polymorphs through targeted synthesis conditions and techniques, we outline a computational framework to select optimal substrates for epitaxial growth using first principle calculations of formation energies, elastic strain energy, and topological information. To demonstrate the approach, we study the stabilization of metastable VO2 compounds which provides a rich chemical and structural polymorph space. We find that common polymorph statistics, lattice matching, and energy above hull considerations recommends homostructural growth on TiO2 substrates, where the VO2 brookite phase would be preferentially grown on the a-c TiO2 brookite plane while the columbite and anatase structures favor the a-b plane on the respective TiO2 phases. Overall, we find that a model which incorporates a geometric unit cell area matching between the substrate and the target film as well as the resulting strain energy density of the film provide qualitative agreement with experimental observations for the heterostructural growth of known VO2 polymorphs: rutile, A and B phases. The minimal interfacial geometry matching and estimated strain energy criteria provide several suggestions for substrates and substrate-film orientations for the heterostructural growth of the hitherto hypothetical anatase, brookite, and columbite polymorphs. These criteria serve as a preliminary guidance for the experimental efforts stabilizing new materials and/or polymorphs through epitaxy. The current screening algorithm is being integrated within the Materials Project online framework and data and hence publicly available.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Enhancement of high-temperature selectivity on Cu-SSZ-13 towards NH3-SCR reaction from highly dispersed ZrO2

ZrO2 is introduced as a secondary phase to Cu-SSZ-13 via different approaches and tested for the NH3-SCR reaction. It is shown that the vicinity between the two catalyst phases, i.e., ZrO2 dispersion, influences interaction between copper oxide (CuOx) on Cu-SSZ-13 and ZrO2. A strong interaction is achieved when ZrO2 is formed with high dispersion on Cu-SSZ-13, and leads to the chemical interaction of CuOx and ZrO2 in hydrothermally aged catalysts. The result is formation of a Cu-stabilized t-ZrO2 phase which greatly hinders the non-selective NH3 oxidation due to CuOx. With reduced ZrO2 dispersion and less Cu-SSZ-13 and ZrO2 interaction, the beneficial role of ZrO2 is diminished. This strategy of CuOx passivation is able to significantly enhance the high-temperature selectivity of the state-of-the-art NH3-SCR catalytic system while mitigating the adverse impact of CuOx clusters on the zeolite, potentially enabling higher Cu-content SCR catalysts and improved low-temperature activity.

NH3-SCR, ZrO2, selective catalytic reduction, afte↗
DOE OSTI2020

Single-layer graphene as a highly selective barrier for vanadium crossover with high proton selectivity

In this paper, we report near-zero crossover for vanadium cross-permeation through single-layer graphene immobilized at the interface of two Nafion® polymer electrolyte membranes. Vanadium ion diffusion and migration, including proton mobility through membrane composites, were studied with and without graphene under diffusion and migration conditions. Single-layer graphene was found to effectively inhibit vanadium ion diffusion and migration under specific conditions. The single-layer graphene composites also enabled remarkable ion transmission selectivity improvements over pure Nafion® membranes, with proton transport being four orders of magnitude faster than vanadium ion transport. Resistivity values of 0.02 ± 0.005 Ω cm 2 for proton and 223 ± 4 Ω cm 2 for vanadium ion through single atomic layer graphene are reported. This high selectivity may have significant impact on flow battery applications or for other electrochemical devices where proton conductivity is required, and transport of other species is detrimental. Our results emphasize that crossover may be essentially completely eliminated in some cases, enabling for greatly improved operational viability.

2D nanomaterial↗
DOE OSTI2016

Thermal Responsive Ion Selectivity of Uranyl Peroxide Nanocages: An Inorganic Mimic of K + Ion Channels

Abstract An actinyl peroxide cage cluster, Li 48+ m K 12 (OH) m [UO 2 (O 2 )(OH)] 60 (H 2 O) n ( m ≈20 and n ≈310; U 60 ), discriminates precisely between Na + and K + ions when heated to certain temperatures, a most essential feature for K + selective filters. The U 60 clusters demonstrate several other features in common with K + ion channels, including passive transport of K + ions, a high flux rate, and the dehydration of U 60 and K + ions. These qualities make U 60 (a pure inorganic cluster) a promising ion channel mimic in an aqueous environment. Laser light scattering (LLS) and isothermal titration calorimetry (ITC) studies revealed that the tailorable ion selectivity of U 60 clusters is a result of the thermal responsiveness of the U 60 hydration shells.

Gao, Yunyi↗
DOE OSTI2017

Rate and Selectivity Control in Thioether and Alkene Oxidation with H 2 O 2 over Phosphonate-Modified Niobium(V)-Silica Catalysts

Supported metal oxide catalysts are versatile materials for liquid-phase oxidations, including alkene epoxidation and thioether sulfoxidation with H2O2. Periodic trends in H2O2 activation was recently demonstrated for alkene epoxidation, highlighting Nb-SiO2 as a more active and selective catalyst than Ti-SiO2. Three representative catalysts are studied consisting of NbV, TiIV, and ZrIV on silica, each made through a molecular precursor approach that yields highly dispersed oxide sites, for thioanisole oxidation by H2O2. Initial rates trend Nb>Ti>>Zr, as for epoxidation, and Nb outperforms Ti for a number of other thioethers. In contrast, selectivity to sulfoxide vs. sulfone trends Ti>Nb>>Zr at all conversions. Modifying the Nb-SiO2 catalyst with phenylphosphonic acid does not completely remove sulfoxidation reactivity, as it did for photooxidation and epoxidation, and results in an unusual material active for sulfoxidation but neither epoxidation nor overoxidation to the sulfone.

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

CO 2 Electroreduction with Enhanced Ethylene and Ethanol Selectivity by Nanostructuring Polycrystalline Copper

Abstract There are a number of recent reports on the use of oxidation/reduction cycling of Cu surfaces to improve their selectivity for ethylene formation in the aqueous CO 2 reduction reaction. Here, the oxidation/reduction process is examined in detail. It is found that the faradaic efficiencies for both ethylene and ethanol are enhanced after oxidation/reduction cycling in the presence of halide anions. Specifically, cycling of the electrode in the presence of chloride, bromide, or fluoride anions allows for an ethylene faradaic efficiency of approximately 15.2 %, a factor of 1.5 higher than that for polycrystalline copper (at −1.0 V vs. RHE). The faradaic efficiency for ethanol is also enhanced from 2.65 to approximately 7.6 %. The effects of electrochemical oxidation/reduction with the chloride anion were investigated by using in situ Raman spectroscopy, and the changes in the surface morphology of copper were monitored by using SEM. Consistent with prior reports, it is observed that during the oxidation part of the cycle, anodic corrosion forms a Cu 2 O layer, which consists of cubical crystals of about 150 nm. During the reduction sweep, it is converted to metallic copper, which forms irregular Cu nanoparticles of around 20 nm in diameter. The enhancement in ethylene formation is presumably attributed to the formation of grain boundaries, which may serve as active sites.

Kwon, Youngkook↗
DOE OSTI2016

Synthesis Strategies for Ultrastable Zeolite GIS Polymorphs as Sorbents for Selective Separations

Abstract Designing zeolites with tunable physicochemical properties can substantially impact their performance in commercial applications, such as adsorption, separations, catalysis, and drug delivery. Zeolite synthesis typically requires an organic structure‐directing agent to produce crystals with specific pore topology. Attempts to remove organics from syntheses to achieve commercially viable methods of preparing zeolites often lead to the formation of impurities. Herein, we present organic‐free syntheses of two polymorphs of the small‐pore zeolite P (GIS), P1 and P2. Using a combination of adsorption measurements and density functional theory calculations, we show that GIS polymorphs are selective adsorbents for H 2 O relative to other light gases (e.g., H 2 , N 2 , CO 2 ). Our findings refute prior theoretical studies postulating that GIS‐type zeolites are excellent materials for CO 2 separation/sequestration. We also show that P2 is significantly more thermally stable than P1, which broadens the operating conditions for GIS‐type zeolites in commercial applications and opens new avenues for exploring their potential use in processes such as catalysis.

Oleksiak, Matthew D.↗