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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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566 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Electrocatalytic water oxidation performance in an extended porous organic framework with a covalent alliance of distinct Ru sites

The rational synthesis of durable, earth-abundant efficient electrocatalysts for the oxygen evolution reaction (OER) from water is one of the most important routes for storing renewable energy and minimizing fossil fuel combustion. The prime hurdles for effectively utilizing commercial RuO 2 as (OER) electrocatalysts are its very low stability, catalyst deactivation, and high cost. In this work, we explored a Ru-integrated porous organic polymer (Ru@Bpy-POP) by a facile one-pot Friedel–Crafts alkylation strategy between redox-active (Ru(demob) 3 Cl 2 ) and a carbazole unit, which is composed of unique features including an extended framework unit, isolated active sites, and tunable electrode kinetics. Ru@Bpy-POP can serve as a bridge between a Metal–Organic Framework (MOF) and POP-based catalytic systems with a balanced combination of covalent bonds (structural stability) and open metal sites (single site catalysis). Ru@Bpy-POP, deposited on a three-dimensional nickel foam electrode support, exhibits a promising electrocatalytic OER activity with an ultra-low ruthenium loading compared to a benchmark RuO 2 catalyst, providing an overpotential of about 270 mV to reach 10 mA cm –2 in an alkaline medium. Moreover, a high current density of 248 mA cm –2 was achieved for the Ru@Bpy-POP catalyst at only 1.6 V (vs. RHE), which is much higher than 91 mA cm –2 for commercial RuO 2 . The robust, albeit highly conjugated, POP framework not only triggered facile electro-kinetics but also suppressed aggregation and metallic corrosion during electrolysis. In particular, the benefits of covalent integration of distinct Ru sites into the framework can modulate intermediate adsorption and charge density, which contributes to its exceptional OER activity. All of the critical steps involved in OER are complemented by Density Functional Theory (DFT) calculations, which suggest that electrocatalytic water oxidation proceeds from a closed-shell configuration to open-shell electronic configurations with high-spin states. Finally, these open-shell configurations are more stable than their closed-shell counterparts by 1 eV, improving the overall catalytic activity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2007

Magnetic Field Observations of Partial Ring Current during Storm Recovery Phase

We present results of an extensive survey of the magnetic field observations in the inner magnetosphere using 30 years of magnetospheric magnetic field data from Polar, Cluster, ISEE, and AMPTE/CCE missions. The purpose of this study is to understand the magnetic field evolution during the recovery phase of geomagnetic storms, and its implication to the ring current recovery and loss mechanisms of ring current particles. Our previous work on global ring current distribution [Le et al., 2004] has shown that a significant partial ring current is always present at all Dst levels (regardless of storm phases) even for quiet time ring current. The total current carried by the partial ring current is much stronger than (during stormtime) or at least comparable to (during quiet time) the symmetric ring current. It is now commonly believed that a strong partial ring current is formed during the storm main phase due to the enhanced earthward convection of energetic ions from nightside plasma sheet. But the presence of a strong partial ring current throughout the recovery phase remains controversial. The magnetic field generated by the ring current inflates the inner magnetosphere and causes magnetic field depressions in the equatorial magnetosphere. During the storm recovery phase, we find that the distribution of the equatorial magnetic field depression exhibits similar local time dependence as the ring current distribution obtained from the combined dataset in the earlier study. It shows that a strong partial ring current is a permanent feature throughout the recovery phase. In the early recovery phase, the partial ring current peaks near the dusk terminator as indicated by the peak of the magnetic field depression. As the recovery phase progresses, the partial ring current decays most quickly near the dusk and results in a dusk-to-midnight moving of the peak of the partial ring current. Thus the loss mechanisms work most effectively near the dusk. The magnetic field depression increases the gyroradius of ring current protons to a scale greater or comparable to the thickness of the magnetopause, which increases the chance of ion drift loss near the dusk magnetopause at larger L-shell (L>5). But the drift loss mechanism alone cannot explain the loss of ring current ions especially in the smaller L-shell (L<5). The precipitation loss due to wave-particle interaction is most likely the dominant loss mechanism in the small L-shell as it works most effectively at the same local time.

Le, Guan↗
DOE OSTI2024

Simplified projection on total spin zero for state preparation on quantum computers

Here, we introduce a simple algorithm for projecting on J = 0 states of a many-body system by performing a series of rotations to remove states with angular momentum projections greater than zero. Existing methods rely on unitary evolution with the two-body operator J 2 , which when expressed in the computational basis contains many complicated Pauli strings requiring Trotterization and leading to very deep quantum circuits. Our approach performs the necessary projections using the one-body operators J x and J z . By leveraging the method of Cartan decomposition, the unitary transformations that perform the projection can be parametrized as a product of a small number of two-qubit rotations, with angles determined by an efficient classical optimization. Given the reduced complexity in terms of gates, this approach can be used to prepare approximate ground states of even-even nuclei by projecting onto the J = 0 component of deformed Hartree-Fock states. We estimate the resource requirements in terms of the universal gate set {H,S, CNOT ,T} and briefly discuss a variant of the algorithm that projects onto J = 1/2 states of a system with an odd number of fermions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS2011

The Spectroscopic Evolution of the Symbiotic-like Recurrent Nova V407 Cygni During Its 2010 Outburst. 2. The Circumstellar Environment and the Aftermath

The nova outburst of V407 Cyg in 2010 Mar. 10 was the first observed for this star but its close resemblance to the well known symbiotic-like recurrent nova RS Oph suggests that it is also a member of this rare type of Galactic novae. The nova was the first detected at gamma-ray energies and is the first known nova explosion for this system. The extensive multiwavelength coverage of this outburst makes it an ideal comparison with the few other outbursts known for similar systems. We extend our previous analysis of the Mira and the expanding shock from the explosion to detail the time development of the photoionized Mira wind, circumstellar medium, and shocked circumstellar environment to derive their physical parameters and how they relate to large scale structure of the environment, extending the previous coverage to more than 500 days after outburst. We use optical spectra obtained at high resolution with the Nordic Optical Telescope (NOT) (R approx. =.45000 to 65000) and medium resolution Ondrejov Observatory (R approx. = 12000) data and compare the line variations with publicly available archival measurements at 30 GHz OVNR and at X-rays with Swift during the first four months of the outburst, through the end of the epoch of strong XR emission. We use nebular diagnostics and high resolution profile variations to derive the densities and locations of the extended emission. We find that the higher the ionization and/or the higher the excitation energy, the more closely the profiles resemble the He II/Ca V-type high velocity shock profile discussed in Paper I. This also accounts for the comparative development of the [N II] and [O III] isoelectronic transitions: the [O III] 4363A profile does not show the low velocity peaks while the excited [N II] 5754A does. If nitrogen is mainly N(+3) or higher in the shock, the upper state of the [N II] nebular lines will contribute but if the oxygen is O(+2) then this line is formed by recombination, masking the nebular contributor, and the lower states are collisionally quenched but emit from the low density surroundings. Absorption lines of Fe-peak ions formed in the Mira wind were visible as P Cyg profiles at low velocity before Day 69, around the time of the X-ray peak and we identified many absorption transitions without accompanying emission for metal lines. The H Balmer lines showed strong P Cyg absorption troughs that weakened during the 2010 observing period, through Day 128. The Fe-peak line profiles and flux variations were different for permitted and forbidden transitions: the E1 transitions were not visible after Day 128 but had shown a narrow peak superimposed on an extended (200 km/s) blue wing, while the M1 and E2 transitions persisted to Day 529, the last observation, and showed extended redshifted wings up of the same velocity. We distinguish the components from the shock, the photoionized environment, and the chromosphere and inner Mira wind using spectra taken more than one year after outburst. The multiple shells and radiative excitation phenomenology are similar to those recently cited for GRBs and SNIa .

Shore, S. N.↗
DOE OSTI2020

Search for the 1/2 + intruder state in 35 P

The excitation energy of deformed intruder states (specifically the 2p2h bandhead) as a function of proton number Z along N = 20 is of interest both in terms of better understanding the evolution of nuclear structure between spherical Ca 40 and the Island of Inversion nuclei, and for benchmarking theoretical descriptions in this region. At the center of the N = 20 Island of Inversion, the n p n h (where n = 2 , 4 , 6 ) neutron excitations across a diminished N = 20 gap result in deformed and collective ground states, as observed in Mg 32 . In heavier isotones, n p n h excitations do not dominate in the ground states but are present in the relatively low-lying level schemes. With the aim of identifying the expected 2 p 2 h x s 1 / 2 + state in P 35 , the only N = 20 isotone for which the neutron 2p2h excitation bandhead has not yet been identified, the S 36 ( d , He 3 ) P 35 reaction has been revisited in inverse kinematics with the HELical Orbit Spectrometer (HELIOS) at the Argonne Tandem Linac Accelerator System (ATLAS). While a candidate state has not been located, an upper limit for the transfer reaction cross section to populate such a configuration within a 2.5 to 3.6 MeV energy range provides a stringent constraint on the wave function compositions in both S 36 and P 35 .

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Modeling Efforts to Gain Insight into Historical Leak Events from the Single-Shell Tank A-105 in the Hanford 241-A Tank Farm - 20113

The 241-A Tank Farm is a single-shell tank (SST) farm constructed to store process waste from Hanford nuclear operations. Millions of gallons of nuclear waste were stored in the 241-A Tank Farm SSTs and some of the SSTs leaked in the past. In addition, spills and pipeline leaks during transfers and storage and intentional discharges to cribs and trenches resulted in releasing waste to the ground. Tank liner leaks are referred to as 'leaks' and all other discharges to the soil are referred to as 'releases.' Liquid waste that could be removed by pumping has been removed from all of the SSTs to reduce the potential for future leaks. The most significant historical leak event in 241-A Tank Farm occurred in 1965 when tank A-105 experienced a pressurized steam event. This event resulted in damage to the inner steel liner flooring of A-105, which was separated from the sidewalls over part of its circumference and buckled up to 2.5 m, vertically. During this event up to 7,570 L of contaminated liquid may have leaked to the adjacent soil. This leak occurred under extreme temperature and pressure conditions. Modeling efforts to better understand the nature and extent of historical leaks from subsurface SSTs that were used to store highly radioactive, self-boiling liquid wastes at 241-A Tank Farm have recently been undertaken. These efforts have compiled the available historical information to support a preliminary non-isothermal, multiphase flow and chemical transport modeling effort to re-create the conditions under which the leaks occurred and to formulate a conceptual model as to the extent and distribution of leaked radioactive contaminants in the adjacent soil material. The focus of this work was on developing an understanding of the key features, processes and bounding conditions related to tank A-105 leak events that occurred in the 1960's. The activities include estimation of leak composition, non-isothermal multiphase flow and transport modeling, and geochemical modeling. The STOMP{sup C} Water-Air-Energy modeling code was utilized to implement the three-dimensional representation of the subsurface tank and the surrounding flow field. Once constructed, the model was used to evaluate the conceptual understanding of leaks originating from different parts of the tank under the elevated temperature boundary conditions that were imposed by surrounding tanks at the time of the historical leaks. The chemical evolution of the liquid waste was also evaluated as it leaked from the tank under transient pressure and temperature gradients. The results of the preliminary evaluation suggested the presence of a heat-pipe effect beneath tank A-105 in which water vapor at an elevated temperature is driven away from the base of the tank to a position where water vapor cools, condenses and is then drawn back toward the tank by the strong capillary attraction of the dry soil. A non-sorbing contaminant (Tc-99) was introduced into this flow field to better understand the potential distribution patterns of leaked contaminants that may have occurred during the historical leak events. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRS2000

ISO Spectroscopy of Proto-Planetary Nebulae

The goal of this program was to determine the chemical properties of the dust shells around protoplanetary nebulae (PPNs) through a study of their short-wavelength (6-45 micron) infrared spectra. PPNs are evolved stars in transition from the asymptotic giant branch to the planetary nebula stages. Spectral features in the 10 to 20 gm region indicate the chemical nature (oxygen- or carbon-rich), and the strengths of the features relate to the physical properties of the shells. A few bright carbon-rich PPNs have been observed to show PAH features and an unidentified 21 micron emission feature. We used the Infrared Space Observatory (ISO) to observe a sample of IRAS sources that have the expected properties of PPNs and for which we have accurate positions. Some of these have optical counterparts (proposal SWSPPN01) and some do not (SWSPPN02). We had previously observed these from the ground with near-infrared photometry and, for those with visible counterparts, visible photometry and spectroscopy, which we have combined with these new ISO data in the interpretation of the spectra. We have completed a study of the unidentified emission feature at 21 micron in eight sources. We find the shape of the feature to be the same in all of the sources, with no evidence of any substructure. The ratio of the emission peak to continuum ranges from 0.13 to 1.30. We have completed a study of seven PPNs and two other carbon-rich objects for which we had obtained ISO 2-45 micron observations. The unidentified emission features at 21 and 30 micron were detected in six sources, including four new detections of the 30 micron feature. This previously unresolved 30 micron feature was resolved and found to consist of a broad feature peaking at 27.2 micron (the "30 micron" feature) and a narrower feature peaking at 25.5 micron (the "26 micron" feature). This new 26 micron feature is detected in eight sources and is particularly strong in IRAS Z02229+6208 and 16594-4656. The unidentified features at 3.3, 6,2, 7.7, and 11.3 micron, which are commonly observed in planetary nebulae and HII regions, are also seen in these PPNs. However, their strengths relative to the continuum plateaus at 8 and 12 micron are weaker than in planetary nebulae. The 6.9 micron feature, seen almost exclusively in PPNs, is strong. The spectral energy distributions of these PPNs were fitted with a radiative-transfer model, taking into account the emission features at 21, 26, and 30 micron. A significant fraction of the total energy output is emitted in these features: as high as 20% in the 30 micron feature and 8% in the 21 micron feature. The fact that so much energy is carried in these features suggests that the material responsible for this feature must be made of abundant elements, and most likely involves carbon. The change in the in feature strengths from stronger aliphatic bonds in PPNs to stronger aromatic bonds in PNs suggests a chemical and physical evolution in the carbonaceous circumstellar dust during this transition time scale of a few thousand years.

Hrivnak, Bruce J.↗
DOE OSTI2024

Direct Observation of Morphological and Chemical Changes during the Oxidation of Model Inorganic Ligand-Capped Particles

Functionalization and volatilization are competing reactions during the oxidation of carbonaceous materials and are important processes in many different areas of science and technology. Here, we present a combined ambient pressure X-ray photoelectron spectroscopy (APXPS) and grazing incidence X-ray scattering (GIXS) investigation of the oxidation of oleic acid ligands surrounding NaYF 4 nanoparticles (NPs) deposited onto SiO x /Si substrates. While APXPS monitors the evolution of the oxidation products, GIXS provides insight into the morphology of the ligands and particles before and after the oxidation. Our investigation shows that the oxidation of the oleic acid ligands proceeds at O 2 partial pressures of below 1 mbar in the presence of X-rays, with the oxidation eventually reaching a steady state in which mainly CH x and –COOH functional groups are observed. The scattering data reveal that the oxidation and volatilization reaction proceeds preferentially on the side of the particle facing the gas phase, leading to the formation of a chemically and morphologically asymmetric ligand layer. This comprehensive picture of the oxidation process could be obtained only by combining the X-ray scattering and APXPS data. The investigation presented here lays the foundation for further studies of the stability of NP layers in the presence of reactive trace gases and ionizing radiation and for other nanoscale systems where chemical and morphological changes happen simultaneously and cannot be understood in isolation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗