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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 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Photocatalytic degradation of organic pollutants coupled with simultaneous photocatalytic H 2 evolution over graphene quantum dots/Mn-N-TiO 2 /g-C 3 N 4 composite catalysts: Performance and mechanism

Graphene quantum dots/Mn-N-TiO 2 /g-C 3 N 4 (GQDs/TCN) composite photocatalysts have been designed, synthesized and characterized by XRD, SEM, TEM, Raman, BET, and XPS. The photodegradation of organic pollutants (p-nitrophenol, diethyl phthalate and ciprofloxacin, called as 4-NP, CIP and DEP, respectively) coupled with simultaneous photocatalytic production of hydrogen was successfully achieved using the GQDs/TCN catalysts. The 5%GQDs/TCN-0.4 sample shows the best photocatalytic hydrogen production and organic pollutant degradation rate under simulated solar irradiation in the simultaneous photocatalytic oxidation and reduction system. Furthermore, the photocatalytic H 2 evolution rates in the solution of 4-NP, CIP and DEP are all larger than that in pure water system over the 5%GQDs/TCN-0.4 catalyst. And the H 2 evolution rate in the solution of 4-NP is smaller than that in the solutions of CIP and DEP. Accordingly, the photodegradation rate of 4-NP is larger than that of CIP and DEP. The analyses of density functional theory and liquid chromatography mass spectrometry indicate that some photogenerated electrons were used in the photodegradation process of 4-NP but not in that of CIP and DEP. And it leads to the photocatalytic rate of H 2 evolution in the 4-NP solution smaller than that in the solution of CIP and DEP. For the first time, the present work illuminates the photocatalytic enhancement of the GQDs/TCN-0.4 catalyst and the mechanism of the effect of different organic pollutants on photocatalytic H 2 evolution.

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

Mechanisms of NH3 and NO2 detection in carbon-nanotube-based sensors: An ab initio investigation

The mechanisms of NH3 and NO2 detection by single-walled carbon nanotube-based devices are investigated by ab initio calculations and the non-equilibrium Greens function (NEGF) methodology. While both NH3 and NO2 can physisorb to a pristine carbon nanotube, we show that their adsorption only results in small current changes through the device. For a carbon nanotube (CNT) attached to gold nanowire leads, the most sensitive detection site is at the CNT near the CNT-Au contact, where chemisorption occurs. The resulting change in electron transmission and low-bias current can lead to over 30% sensitivity. While both NH3 and NO2 can also chemisorb at the Au electrodes, their adsorption results in only a small change in the plurality of the conducting levels of the gold layers, and thus a small effect on current. In order to enhance the detection sensitivity, it is thus beneficial to mask the electrodes to prevent chemisorption. Furthermore, the length of the pure CNT segment does not strongly affect the relative sensitivity. Our results suggest that a short-CNT device with exposed contact regions and masked electrodes would have the greatest sensitivity.

Chemistry↗
DOE OSTI2021

Normal and anomalous self-healing mechanism of crystalline calcium silicate hydrates

The origin of different stability of crystalline calcium silicate hydrates was investigated. The tobermorite crystal has been used as an analog of cement hydrate that is being mostly manufactured material on earth. Normal tobermorite is thermally unstable and transforms to amorphous at low pressure. Meanwhile, anomalous tobermorite with high Al content does not significantly transform under high pressure or high temperature. Conducted X-ray absorption spectroscopy explains the weak stability of normal tobermorite which was originally hypothesized by the role of zeolitic Ca ions in the cavities of silicate chains. Atomic simulations reproduced the experimentally observed trend of pressure behavior once the ideal structures were modified to account for the Al content as well as the chain defects. The simulations also suggested that the stability of tobermorite under stress could be rationalized as a self-healing mechanism in which the structural instabilities were accommodated by a global sliding of the CaO layer.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A microstructure-based modeling approach to predict the mechanical properties of Zr alloy with hydride precipitates

In nuclear reactors, hydrides can form in fuel cladding due to hydrogen absorption in ZIrcaloy and cause embrittlement. This work presents a microstructure-based finite element model to predict the stress-strain response of Zircaloy containing hydrides. Quantitative microstructural details extracted from scanning electron microscopy (SEM) images were used to generate heterogeneous microstructures including the morphology and spatial distribution of hydrides. The constitutive material model for zircaloy in this study is based on crystal plasticity theory which considers the hexagonal close-packed (HCP) atomic structure of Zircaloy material. The hydrides were modeled as brittle material along with a damage model. Hydride formation inside the zircoloy matrix results in residual stress. This phenomenon is also captured in this model. A parametric study has been conducted to understand the effect of volume fraction, orientation, and lamellae thickness of the hydride phase on the mechanical properties of the overall material.

Kulkarni, Shank S.↗
DOE OSTI2017

Effect of boron and carbon addition on microstructure and mechanical properties of the aged gamma-prime strengthened alumina-forming austenitic alloys [Effect of boron and carbon addition on microstructure and mechanical properties of the aged gamma-prime alumina-forming austenitic alloys]

Here, the goal of this work was to understand the effects of aging at 800 °C on the microstructures and mechanical properties of two recently-developed AFA stainless steels based on Fe-14Cr-32Ni-3Nb-3Al-2Ti (wt.%), one of which contained small additions of boron and carbon. To that end both the size distributions and growth kinetics of the B2, Laves phase, L1 2 precipitates present were quantified. While the lattice parameter, morphology, size and coarsening behavior of the L1 2 precipitates was the same in both AFA alloys, the B and C enhanced the grain boundary coverage by both Laves phase and B2-NiAl precipitates, but suppressed their coarsening. These interstitial additions also suppressed the formation of twins and discontinuous precipitation, which were observed in the B and C-free material. It is shown that the yield strength at 700 °C is largely controlled by the size of the L1 2 precipitates, with the largest strengthening effect obtained after aging for 2.4 h for both AFA alloys. Longer aging time led to a loss of strength mainly due to the coarsening of the L1 2 precipitates.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Selective propane dehydrogenation with single-site Co II on SiO 2 by a non-redox mechanism

We report the synthesis, characterization, and catalytic performance for gas phase propane dehydrogenation of single-site Co2+ ions supported on silica. Spectroscopic characterization by resonance Raman, electron paramagnetic resonance, and X-ray near-edge and extended absorption fine structure revealed that tetrahedrally coordinated Co2+ ions are chemisorbed into the trisiloxane rings on the surface of amorphous silica. In situ XAS shows that Co is not oxidized by air nor reduced by hydrogen even at 650 degrees C. For catalytic propane dehydrogenation, single-site Co2+/SiO2 exhibits selectivities >95% at 550 degrees C and >90% at 650 degrees C with stable activity over 24 h. Calculations with hybrid density functional theory support a non-redox mechanism for activation of C-H and H-H bonds by Co2+ similar to that previously reported for single-site Zn2+/SiO2.

Dehydrogenation↗
DOE OSTI2018

In situ grain fracture mechanics during uniaxial compaction of granular solids

Grain fracture and crushing are known to influence the macroscopic mechanical behavior of granular materials and be influenced by factors such as grain composition, morphology, and microstructure. In this paper, we investigate grain fracture and crushing by combining synchrotron x-ray computed tomography and three-dimensional x-ray diffraction to study two granular samples undergoing uniaxial compaction. Our measurements provide details of grain kinematics, contacts, average intra-granular stresses, inter-particle forces, and intra-grain crystal and fracture plane orientations. Our analyses elucidate the complex nature of fracture and crushing, showing that: (1) the average stress states of grains prior to fracture vary widely in their relation to global and local trends; (2) fractured grains experience inter-particle forces and stored energies that are statistically higher than intact grains prior to fracture; (3) fracture plane orientations are primarily controlled by average intra-granular stress and contact fabric rather than the orientation of the crystal lattice; (4) the creation of new surfaces during fracture accounts for a very small portion of the energy dissipated during compaction; (5) mixing brittle and ductile grain materials alters the grain-scale fracture response. The results highlight an application of combined x-ray measurements for non-destructive in situ analysis of granular solids and provide details about grain fracture that have important implications for theory and modeling.

42 ENGINEERING↗
DOE OSTI2016

Study of the mechanical behavior of the hydride blister/rim structure in Zircaloy-4 using in-situ synchrotron X-ray diffraction

High-energy synchrotron X-ray diffraction was utilized to study the mechanical response of the f.c.c delta hydride phase, the intermetallic precipitation with hexagonal C14 lave phase and the alpha-Zr phase in the Zircaloy-4 materials with a hydride rim/blister structure near one surface of the material during in-situ uniaxial tension experiment at 200 degrees C. The f.c.c delta was the only hydride phase observed in the rim/blister structure. The conventional Rietveld refinement was applied to measure the macro-strain equivalent response of the three phases. Two regions were delineated in the applied load versus lattice strain measurement: a linear elastic strain region and region that exhibited load partitioning. Load partitioning was quantified by von Mises analysis. The three phases were observed to have similar elastic modulus at 200 degrees C.

Lin, Jun-li↗
DOE OSTI2015

Molecular Mechanism and Evolution of Guanylate Kinase Regulation by (p)ppGpp

The nucleotide (p)ppGpp mediates bacterial stress responses, but its targets and underlying mechanisms of action vary among bacterial species and remain incompletely understood. Here, we characterize the molecular interaction between (p)ppGpp and guanylate kinase (GMK), revealing the importance of this interaction in adaptation to starvation. Combining structural and kinetic analyses, we show that (p)ppGpp binds the GMK active site and competitively inhibits the enzyme. The (p)ppGpp-GMK interaction prevents the conversion of GMP to GDP, resulting in GMP accumulation upon amino acid downshift. Abolishing this interaction leads to excess (p)ppGpp and defective adaptation to amino acid starvation. A survey of GMKs from phylogenetically diverse bacteria shows that the (p)ppGpp-GMK interaction is conserved in members of Firmicutes, Actinobacteria, and Deinococcus-Thermus, but not in Proteobacteria, where (p)ppGpp regulates RNA polymerase (RNAP). We propose that GMK is an ancestral (p)ppGpp target and RNAP evolved more recently as a direct target in Proteobacteria.

59 BASIC BIOLOGICAL SCIENCES↗