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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 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Enhanced visible-light absorption of mesoporous TiO2 by co-doping with transition-metal/nitrogen ions

Titanium (IV) oxide, TiO2, has been the object of intense scrutiny for energy applications. TiO2 is inexpensive, non-toxic, and has excellent corrosion resistance when exposed to electrolytes. A major drawback preventing the widespread use TiO2 for photolysis is its relatively large band gap of ~3eV. Only light with wavelengths shorter than 400 nm, which is in the ultraviolet portion of the spectrum, has sufficient energy to be absorbed. Less than 14 percent of the solar irradiation reaching the earth s surface has energy exceeding this band gap. Adding dopants such as transition metals has long been used to reduce the gap and increase photocatalytic activity by accessing the visible part of the solar spectrum. The degree to which the band gap is reduced using transition metals depends in part on the overlap of the d-orbitals of the transition metals with the oxygen p-orbitals. Therefore, doping with anions such as nitrogen to modify the cation-anion orbital overlap is another approach to reduce the gap. Recent studies suggest that using a combination of transition metals and nitrogen as dopants is more effective at introducing intermediate states within the band gap, effectively narrowing it. Here we report the synthesis of mesoporous TiO2 spheres, co-doped with transition metals and nitrogen that exhibit a nearly flat absorbance response across the visible spectrum extending into the near infrared.

Mathis, John↗
DOE OSTI2016

Accessing the Elastic Form-Factors of the $Delta(1232)$ Using the Beam-Normal Asymmetry

The beam-normal single-spin asymmetry, $B_n$, exists in the scattering of high energy electrons, polarized transverse to their direction of motion, from nuclear targets. To first order, this asymmetry is caused by the interference of the one-photon exchange amplitude with the imaginary part of the two-photon exchange amplitude. Measurements of $B_n$, for the production of a $\Delta(1232)$ resonance from a proton target, will soon become available from the Qweak experiment at Jefferson Lab and the A4 experiment at Mainz. The imaginary part of two-photon exchange allows only intermediate states that are on-shell, including the $\Delta$ itself. Therefore such data is sensitive to $\gamma\Delta\Delta$, the elastic form-factors of the $\Delta$. This article will introduce the form-factors of the $\Delta$, discuss what might be learned about the elastic form-factors from these new data, describe ongoing efforts in calculation and measurement, and outline the possibility of future measurements.

Dalton, Mark M.↗
DOE OSTI2023

Threshold charmonium photoproduction with GlueX

Exclusive charmonium photoproduction near threshold opens the door for studying the gluonic properties of the proton: gluonic GPDs, anomalous contribution to the mass of the proton, gravitational form factors, the mass radius of the proton. However, such an ambitious program requires precise measurements to validate the theoretical assumptions that relate the experimental results to the above quantities. The first total cross-section measurements of near-threshold exclusive J/? photoproduction (?p?J/?p) by the GlueX collaboration sparked remarkable theoretical interest, however had limited statistics. We will report new total cross-section results based on more than a four-fold increase in statistics. Even more, due to the full acceptance of the GlueX experiment for this reaction, we will present first measurements of the differential cross-sections over the whole near-threshold kinematic region. Such measurements enable more general conclusions about the reaction mechanism when compared to a wide range of theoretical predictions including GPD calculations and models with open-charm intermediate states.

Pentchev, Lubomir↗
DOE OSTI2016

MC{sup 2}-3/DIF3D Analysis of the ZPPR-15 Axial Expansion Experiments

The Zero Power Physics Reactor (ZPPR) fast critical facility at the Argonne National Laboratory-West (ANLW) site in Idaho was built in 1969 to obtain neutron physics information necessary for the design of fast breeder reactors. The ZPPR-15 phases A through D were part of a series of cores intended to model a 330 MWt Integral Fast Reactor (IFR) concept. The ZPPR-15 assembly consisted of an inner core zone, an outer core zone of higher fissile content, a thin radial blanket and a thick steel reflector. The inner and outer core zones were of approximately equal volumes. The core zones simulated a sodium-cooled, metal-fueled fast reactor with approximately 10 wt.% zirconium in the target fuel composition. Phases A and B simulated an equilibrium cycle UPu-Zr fuel core where plutonium created in the blankets was sufficient to negate the need for enriched {sup 235}U feedstock. Phase D simulated a beginning of life U-Zr fuel core with enriched uranium fuel although approximately 10% of the fuel in the outer zone of the Phase D core was plutonium because {sup 240}Pu was required to provide a neutron source for the modified source multiplication technique used for many reactivity worth measurements such as sodium void worth in ZPPR. Phase C simulated the intermediate state between beginning of life and equilibrium cycle conditions with 50% enriched uranium fuel and 50% plutonium fuel in the inner and outer core zones. These configurations represent the various stages of reactor operating conditions. Phase A did not contain zirconium (metal fuel is typically alloyed with Zr) while Phases B, C and D did contain zirconium although the limited plate inventory restricted the zirconium zone to the inner core zone. This set of experiments was performed between April 1985 and July 1986 and focused on validation of both the concept and modeling. In each phase, there were multiple loadings for sub-critical, critical, and with regard to this manuscript, axial expansion worth measurements. Combined, these cores can be used to assess the accuracy of physics codes and evaluated cross section data for IFR concept reactors. This paper presents a recent effort that was made on retrieving validation data from the ZPPR-15 experiments and on deterministic modeling and analysis using MC{sup 2}-3/DIF3D for code validation. Axial expansion experiments and ZPPR-15D loading 206 were selected for this analysis. An explicit modeling of the axial expansion (introduction of gaps between sections of drawer) of ZPPR-15D loading 206 yielded a 32% over-prediction in the worth of the axial expansion with the MC2-3/DIF3D models. This indicates a consistent bias between ZPPR-15B and ZPPR-15D with regard to the deterministic modeling of the experiments. As part of future work, we intend on investigating whether the cross section processing or homogenization model is to blame, but we note with such small changes in k-effective in a large model, it is rather difficult to obtain zero errors as is typical for other worth measurements. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2010

Mixing and CP Violation in Charm Meson Decays

Mixing and CP violation (CPV ) in the neutral D system were first discussed over thirty years ago but mixing was observed for the first time only very recently. Since then, these observations have been confirmed in other experiments and in other D{sup 0} decay modes. Unlike the K, B and B{sub s} systems, for which mixing was observed years earlier, the short distance ({Delta}C = 2) amplitude contributing to mixing in the D system arises from box diagrams with down- rather than up-type quarks in the loops. The d and s components are GIM-suppressed, and the b component is suppressed by the small V{sub ub} CKM coupling. In the standard model (SM), therefore, long range, non-perturbative effects, a coherent sum over intermediate states accessible to both D{sup 0} and {bar D}{sup 0}, are the main contribution to mixing. These are hard to compute reliably, however. The phenomenon of mixing in neutral meson systems has now been observed in all flavours, but only in the past year in the D{sup 0} system. The standard model anticipated that, for the charm sector, the mixing rate would be small, and also that CP violation, either in mixing or in direct decay, would be below the present levels of observability. It is hoped that further study of these phenomena might reveal signs of new physics. A review of recently available, experimental results is given.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Prospects for Doppler cooling of three-electronic-level molecules

Analogous to the extension of laser cooling techniques from two-level to three-level atoms, Doppler cooling of molecules with an intermediate electronic state is considered. In particular, we use a rate-equation approach to simulate cooling of SiO{sup +}, in which population buildup in the intermediate state is prevented by its short lifetime. We determine that Doppler cooling of SiO{sup +} can be accomplished without optically repumping from the intermediate state, at the cost of causing undesirable parity flips and rotational diffusion. Since the necessary repumping would require a large number of continuous-wave lasers, optical pulse shaping of a femtosecond laser is proposed as an attractive alternative. Other candidate three-electron-level molecules are also discussed.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2017

The Degree of Rate Control: A Powerful Tool for Catalysis Research

The “degree of rate control” (DRC) is a mathematical approach for analysing multi-step reaction mechanisms that has proven very useful in catalysis research. It identifies the “ratecontrolling transition states and intermediates” (i.e., those whose DRCs are large in magnitude). Even in mechanisms with over 30 intermediates and transition states, these are generally just a few distinct chemical species whose energies, if they could be independently changed, would achieve a faster net reaction rate to the product of interest. For example, when there is a single “rate-determining step”, the DRC for its transition state (TS) is 1, which means (by definition) that if this TS’s energy could be decreased by kBT (where kB is Boltzmann’s constant and T is temperature), the net rate would increase by a factor of e. Since the (relative) energies of these key adsorbed intermediates and transition states can be adjusted by modifying the catalyst or solvent, or even a reactant’s molecular structure, the DRC values provide important ideas for catalyst improvement. The species with large DRCs are also the ones whose energetics must be most accurately measured or calculated to achieve an accurate kinetic model for any reaction mechanism. A tutorial on DRC analysis, the calculation of DRCs, and examples of the applications of DRCs in catalysis research is presented here. Applications of DRC analysis include: clarifying reaction kinetics, improving the accuracy of computational models, improving reaction conditions, improving choice of oxidant in selective oxidation, incorporation in algorithms which calculate net reaction rates of multistep mechanisms without solving the differential equations involved, and high-throughput computational screening of catalyst materials. Since DRC values can be determined experimentally, we conclude a full microkinetic model is not required to take advantage of DRC analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Photoionization of metastable heliumlike C 4 + ( 1 s 2 s S 1 3 ) ions: Precision study of intermediate doubly excited states

In a joint experimental and theoretical endeavor, photoionization of metastable C 4+ (1s2s 3 S 1 ) ions via intermediate levels with hollow, double-K-vacancy configurations 2s2p, 2s3p, 2p3s, 2p3d, 2s4p, 2p4s, and 2p4d has been investigated. High-resolution photon-ion merged-beams measurements were carried out with the resolving power reaching up to 25 800 which is sufficient to separate the leading fine-structure components of the 2s2p 3 P term. Many-body perturbation theory was employed to determine level-to-level cross sections for K-shell excitation with subsequent autoionization. The resonance energies were calculated with inclusion of electron correlation and radiative contributions. Their uncertainties are estimated to be below ±1 meV. Detailed balance confirms the present photoionization cross-section results by comparison with previous dielectronic-recombination measurements. Finally, the high accuracy of the theoretical transition energies together with the present experimental results qualify photoabsorption resonances in heliumlike ions as new, greatly improved energy-reference standards at synchrotron radiation facilities.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Unusual Exchange Couplings and Intermediate Temperature Weyl State in Co 3 Sn 2 S 2

Understanding magnetism and its possible correlations to topological properties has emerged to the forefront as a difficult topic in studying magnetic Weyl semimetals. Co 3 Sn 2 S 2 is a newly discovered magnetic Weyl semimetal with a kagome lattice of cobalt ions and has triggered intense interest for rich fantastic phenomena. In this study, we report the magnetic exchange couplings of Co 3 Sn 2 S 2 using inelastic neutron scattering and two density functional theory (DFT) based methods: constrained magnetism and multiple-scattering Green’s function methods. Co 3 Sn 2 S 2 exhibits highly anisotropic magnon dispersions and linewidths below T C , and paramagnetic excitations above T C . The spin-wave spectra in the ferromagnetic ground state is well described by the dominant third-neighbor “across-hexagon” J d model. Our density functional theory calculations reveal that both the symmetry-allowed 120° antiferromagnetic orders support Weyl points in the intermediate temperature region, with distinct numbers and the locations of Weyl points. Our study highlights the important role Co 3 Sn 2 S 2 can play in advancing our understanding of kagome physics and exploring the interplay between magnetism and band topology.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2017

Intermediate Fidelity Solid State Recorder Modeling for NISAR

At 26Tb/day return average, NISAR (National Aero- nautics and Space Administration (NASA) and the In- dian Space Research Organization (ISRO) Synthetic Aperture Radar) will stress ground station facilities with a variable cadence of data generation observing nearly all of earth's land and ice to produce global time- series maps of cryospheric, solid-Earth and ecosystem phenomena. Between the instrument data generation source and downlink sink lies the primary science data bu er, the SSR (Solid State Recorder). The SSR has deferred, discrete le deletion events that occur only after a le is played back to all required ground segments (sometimes both NASA and ISRO). A forward dispatch, advancing frontier repropagation playback scheduler is proposed as a model of the SSR's greedy playback scheduling behavior. Schedules based on the existing low delity model and new intermediate delity model are compared to assess the impact of deferred, discrete deletion on planning. The low delity model is found to produce unfeasible schedules that exceed SSR capacity, causing 3.87% of all observations in a 12 day simulation to be removed by repair actions.

Doubleday, Joshua R.↗
DOE OSTI2020

Synthesis, Elasticity, and Spin State of an Intermediate MgSiO 3 -FeAlO 3 Bridgmanite: Implications for Iron in Earth's Lower Mantle

Fe-Al-bearing bridgmanite may be the dominant host for ferric iron in Earth's lower mantle. Here we report the synthesis of (Mg 0.5 Fe 3+ 0.5 )(Al 0.5 Si 0.5 )O 3 bridgmanite (FA50) with the highest Fe 3+ -Al 3+ coupled substitution known to date. X-ray diffraction measurements showed that at ambient conditions, the FA50 adopted the LiNbO 3 structure. Upon compression at room temperature to 18 GPa, it transformed back into the bridgmanite structure, which remained stable up to 102 GPa and 2,600 K. Fitting Birch-Murnaghan equation of state of FA50 bridgmanite yields V 0 = 172.1(4) Å 3 , K 0 = 229(4) GPa with K 0 ' = 4(fixed). Furthermore, the calculated bulk sound velocity of the FA50 bridgmanite is ~7.7% lower than MgSiO 3 bridgmanite, mainly because the presence of ferric iron increases the unit-cell mass by 15.5%. This difference likely represents the upper limit of sound velocity anomaly introduced by Fe 3+ -Al 3+ substitution. X-ray emission and synchrotron Mössbauer spectroscopy measurements showed that after laser annealing, ~6% of Fe 3+ cations exchanged with Al 3+ and underwent the high- to low-spin transition at 59 GPa. The low-spin proportion of Fe 3+ increased gradually with pressure and reached 17–31% at 80 GPa. Since the cation exchange and spin transition in this Fe 3+ -Al 3+ -enriched bridgmanite do not cause resolvable unit-cell volume reduction, and the increase of low-spin Fe 3+ fraction with pressure occurs gradually, the spin transition would not produce a distinct seismic signature in the lower mantle. However, it may influence iron partitioning and isotopic fractionation, thus introducing chemical heterogeneity in the lower mantle.

58 GEOSCIENCES↗
DOE OSTI2014

Magnetic properties of pseudo-ideal cubic La{sub 0.6−x}Ca{sub x}Ba{sub 0.4}CoO{sub 3} with hole doping

The La{sub 0.6−x}Ca{sub x}Ba{sub 0.4}CoO{sub 3} (x=0.03, 0.04, 0.05, 0.075, 0.1 and 0.15) compounds are synthesized. The cubic La{sub 0.6}Ba{sub 0.4}CoO{sub 3} has the strongest ferromagnetic (FM) double exchange interaction among all the La–Ba–Co–O compounds due to the straight Co–O–Co bond. The variation of the lattice parameter versus the calcium content exhibits a non-linear dependence and has the lowest value at x=0.05. In La{sub 0.6−x}Ca{sub x}Ba{sub 0.4}CoO{sub 3} compounds with x≤0.05, the magnetic frustration is observed below about 190 K, and the substitution of Ca{sup 2+} for La{sup 3+} enhances the FM interaction due to the increasing double exchange through Co{sup 3+}–O{sup 2−}–Co{sup 4+} bond. The analysis based on the measured magnetization at 50 kOe and the calculated value indicates that Co{sup 3+} ions are almost equally distributed at the low spin state and the intermediate spin state, and the Co{sup 4+} ions are at the low spin state. La{sub 0.55}Ca{sub 0.05}Ba{sub 0.4}CoO{sub 3} has the lowest coercivity. As the composition deviates from x=0.05, the coercivity is enhanced. For the samples with θ{sub CW}, the substitution of Ca{sup 2+} ions enhances the antiferromagnetic (AFM) interaction, and it is strong enough to make the long range AFM interaction appear. The percentage of the FM domains is calculated, and it decreases very quickly with the Ca{sup 2+} content x≥0.05. The sample with x=0.15 is mostly composed of AFM domains, and its AFM–FM transition temperature is 120 K. Another FM interaction with a low magnetic moment at the low temperature is also observed. - Graphical abstract: The thermal magnetization at 200 Oe at the ZFC and the FC states. - Highlights: • We studied the hole doping on the magnetic properties of La{sub 0.6−x}Ca{sub x}Ba{sub 0.4}CoO{sub 3}. • With x≤0.05, Ca{sup 2+} enhances the ferromagnetic interaction. • With θ{sub CW}, Ca{sup 2+} induces long range antiferromagnetic interaction. x=0.15 is mostly AFM. • Co{sup 3+} ions are equally distributed at LS and IS state, and Co{sup 4+} are at LS state. • We analyzed the development of the magnetic interaction with the doping Ca{sup 2+}.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Tristate electrochemical metallization memory based in the hydrogenated nanocrystalline silicon films

The hydrogenated nanocrystalline silicon (nc-Si:H) films have been fabricated as resistive switching medium by radio frequency plasma enhanced chemical vapor deposition technology. The constructed Ag/nc-Si:H/Pt structure exhibits stable three nonvolatile resistance states. Tristate resistive states with large ratio 10{sup 2} and 10{sup 5}, less variation of resistance, and long retention exceeding 2.3 × 10{sup 5 }s are observed in Ag/nc-Si:H/Pt stack. The temperature dependence of high resistance state (HRS) and intermediate resistance state (IRS) both show semiconductor behavior, and the temperature dependence of low resistance state (LRS) represents metallic property. Fitting results demonstrated that the conduction mechanism of HRS, IRS, and LRS showed space charge limited conduction (SCLC), tunneling, and ohmic characteristics, respectively. The discrete Ag filament with Si nanocrystalline and complete Ag filament is proposed to be responsible for the performance IRS and LRS. We supposed that the Ag{sup +} ions prefer to be reduced to Ag atoms near the Si nanocrystalline location. Si nanocrystalline between Ag nanoparticles contribute to the current transport at IRS.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Magnetic and magnetocaloric properties of quasi-one-dimensional Ising spin chain CoV{sub 2}O{sub 6}

We have investigated the magnetic and magnetocaloric properties of antiferromagnetic Ising spin chain CoV{sub 2}O{sub 6} by magnetization and heat capacity measurements. Both monoclinic α-CoV{sub 2}O{sub 6} and triclinic γ-CoV{sub 2}O{sub 6} exhibit field-induced metamagnetic transitions from antiferromagnetic to ferromagnetic state via an intermediate ferrimagnetic state with 1/3 magnetization plateau. Due to the field-induced metamagnetic transitions, these systems show large conventional as well as inverse magnetocaloric effects. In α-CoV{sub 2}O{sub 6}, we observe field-induced complex magnetic phases and multiple magnetization plateaus below 6 K when the field is applied along c axis. Several critical temperatures and fields have been identified from the temperature and field dependence of magnetization, magnetic entropy change, and heat capacity to construct the H–T phase diagram. As compared to α-CoV{sub 2}O{sub 6}, γ-CoV{sub 2}O{sub 6} displays a relatively simple magnetic phase diagram. Due to the large magnetic entropy change and adiabatic temperature change at low or moderate applied magnetic field, γ-CoV{sub 2}O{sub 6} may be considered as a magnetic refrigerant in the low-temperature region below 20 K.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗