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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Gain Stability of Hamamatsu R5912-MOD Photo-Multipliers at Low Temperature

The Photon Detection System is a crucial component of the ICARUS detector in the Short Baseline Neutrino (SBN) Program at Fermi National Accelerator Laboratory (FNAL). It consists of 360 Photo Multiplier Tubes (PMTs) 8” Hamamatsu R5912-MOD and, since June 2020, it has been operated at the liquid Argon cryogenic temperature. During these years, the PMTs have shown gain losses as an aging effect. Using a climatic chamber at the INFN Sezione di Catania, we confirmed a stable gain for a single PMT 8” Hamamatsu 5912-MOD when operated at room temperature, and a persistent gain loss at temperatures around -70°C, although far from the liquid Argon one. No gain recovery was obtained bringing the PMT back to room temperature. We suspect that dynode deterioration due to temperature gradient plays a significant role in this phenomenon. During our test, the PMT was illuminated by a 520 nm laser source and operated in current mode. The laser beam was split into two optical fibers, the first one transmitting light through Neutral Density filters and then diffusing it over the surface of the PMT photocathode. The other optical fiber was used for an independent reference measurement of the injected light via a bolometric photodetector. In this presentation, the main technical characteristics of the measurement system are shown together with preliminary results which need further investigation to elucidate the underlying mechanisms driving the gain loss and to propose new mitigation strategies.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Americium Oxalate: An Experimental and Computational Investigation of Metal–Ligand Bonding

A novel actinide-containing coordination polymer, [Am(C 2 O 4 )(H 2 O) 3 Cl] (Am-1), has been synthesized and structurally characterized. The crystallographic analysis reveals that the structure is two-dimensional and comprised of pseudo-dimeric Am 3+ nodes that are bridged by oxalate ligands to form sheets. Each metal center is nine-coordinate, forming a distorted capped square antiprism geometry with a C 1 symmetry, and features bound oxalate, aqua, and chloro ligands. The Am 3+ –ligand bonds were probed computationally using the quantum theory of atoms in molecules nd natural localized molecular orbital approaches to investigate the underlying mechanisms and hybrid atomic orbital contributions therein. The analyses indicate that the bonds within Am-1 are predominantly ionic and the 5f shell of the Am 3+ metal centers does not add a significant covalent contribution to the bonds. Further, our bonding assessment is supported by measurements on the optical properties of Am-1 using diffuse reflectance and photoluminescence spectroscopies. The position of the principal absorption band at 507 nm ( 5 L 6' ← 7 F 0' ) is notable because it is consistent with previously reported americium oxalate complexes in solution, indicating similarities in the electronic structure and ionic bonding. Compound Am-1 is an active phosphor, featuring strong bright-blue oxalate-based luminescence with no evidence of metal-centered emission.

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

Room-Temperature Micron-Scale Exciton Migration in a Stabilized Emissive Molecular Aggregate

We report 1.6 ± 1 μm exciton transport in self-assembled supramolecular light-harvesting nanotubes (LHNs) assembled from amphiphillic cyanine dyes. We stabilize LHNs in a sucrose glass matrix, greatly reducing light and oxidative damage and allowing the observation of exciton–exciton annihilation signatures under weak excitation flux. Fitting to a one-dimensional diffusion model, we find an average exciton diffusion constant of 55 ± 20 cm 2 /s, among the highest measured for an organic system. We develop a simple model that uses cryogenic measurements of static and dynamic energetic disorder to estimate a diffusion constant of 32 cm 2 /s, in agreement with experiment. We ascribe large exciton diffusion lengths to low static and dynamic energetic disorder in LHNs. We argue that matrix-stabilized LHNS represent an excellent model system to study coherent excitonic transport.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Computational approaches to model X-ray photon correlation spectroscopy from molecular dynamics

X-ray photon correlation spectroscopy (XPCS) allows for the resolution of dynamic processes within a material across a wide range of length and time scales. X-ray speckle visibility spectroscopy (XSVS) is a related method that uses a single diffraction pattern to probe ultrafast dynamics. Interpretation of the XPCS and XSVS data in terms of underlying physical processes is necessary to establish the connection between the macroscopic responses and the microstructural dynamics. To aid the interpretation of the XPCS and XSVS data, we present a computational framework to model these experiments by computing the X-ray scattering intensity directly from the atomic positions obtained from molecular dynamics simulations. We compare the efficiency and accuracy of two alternative computational methods: the direct method computing the intensity at each diffraction vector separately, and a method based on fast Fourier transform that computes the intensities at all diffraction vectors at once. Furthermore, the computed X-ray speckle patterns capture the density fluctuations over a range of length and time scales and are shown to reproduce the known properties and relations of experimental XPCS and XSVS for liquids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Trigonal polymorph of Li 2 MnO 3

We report the discovery of a trigonal polymorph of the prospective Li ion battery material Li 2 MnO 3 and its synthesis in bulk, single crystal form. Crystal growth of trigonal Li 2 MnO 3 is strongly dependent upon the quality of a polycrystalline LiMnO 2 precursor consumed in the synthesis process. The crystal structure of the new trigonal phase is composed of ordered honeycomb layers of LiO 6 and MnO 6 octahedra segregated by layers of LiO 6 octahedra and represents an ordered stacking variant of the known monoclinic polymorph. Diffuse reflectance spectroscopy reveals a direct optical gap of 2.47 ± 0.11 eV and a series of charge excitations that are well explained by the expected Mn 4+ 3d 3 valence. Density functional theory calculations are in excellent agreement with the spectroscopic measurements and find a near degeneracy in the formation energies of the two polymorphs. Furthermore, our results suggest that the trigonal structure resolves the compositional and structural disorder often manifested in the monoclinic phase.

36 MATERIALS SCIENCE↗
DOE OSTI2020

The Numerical Computation of Clear-Sky Transmittance and Reflectance of Solar Radiation for the Modeling of PV System Performance

Modeling of photovoltaics (PV) system performance requires numerical computation of plane-of-array (POA) irradiances that are influenced by atmospheric absorption and scattering. Clear-sky transmittance and reflectance of diffuse irradiance are essential for the understanding of solar radiation related to multiple reflection between land surface and clouds. This study analytically solves the radiative transfer equation for clear-sky conditions and numerically computes the transmittance and reflectance of diffuse irradiance as functions of the optical thickness of the atmosphere. The computation will be implemented in all-sky radiative transfer models to improve their computational efficiency.

14 SOLAR ENERGY↗
DOE OSTI2018

Correlation of nanoparticle size distribution features to spatiotemporal flame luminosity in gasoline direct injection engines

Particle size distribution measured by mobility instruments is a common diagnostic used to characterize ultrafine and nanoparticle emissions in engine exhaust; however, some features of particle size distribution data are poorly correlated to in-cylinder combustion phenomena. In this work, in-cylinder spatiotemporal flame luminosity is quantitatively correlated to features in the solid particle size distribution measured in the exhaust of a gasoline direct injection engine operating in lean and stoichiometric combustion modes. A multi-channel optical sensor was used to measure diffusion flame light intensity in different areas of the combustion chamber. Furthermore, total solid particle number and particle size distribution in the exhaust were measured using a scanning mobility particle sizer after a catalytic stripper that removed semi-volatile compounds. Results of the experiments showed that different flame phenomenon resulted in distinct particle size distribution characteristics. A large accumulation mode (particles with diameter of 50–100 nm) in the particle size distribution from stoichiometric engine operation with early injection resulted from anomalous diffusion flames like piston-top pool fires. In lean operation incorporating a secondary fuel injection, particle emissions were dominated by flame propagation through fuel-rich regions of the combustion chamber resulting in a comparatively broad particle size distribution. More generally, this work illustrates how particle size distribution data can be more accurately used to diagnose soot formation in gasoline direct injection engines.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2016

MULTI-WAVELENGTH OBSERVATIONS OF THE DISSOCIATIVE MERGER IN THE GALAXY CLUSTER CIZA J0107.7+5408

We present results based on X-ray, optical, and radio observations of the massive galaxy cluster CIZA J0107.7+5408. We find that this system is a post-core-passage, dissociative, binary merger, with the optical galaxy density peaks of each subcluster leading their associated X-ray emission peaks. This separation occurs because the diffuse gas experiences ram pressure forces, while the effectively collisionless galaxies (and presumably their associated dark matter (DM) halos) do not. This system contains double-peaked diffuse radio emission, possibly a double radio relic with the relics lying along the merger axis and also leading the X-ray cores. We find evidence for a temperature peak associated with the SW relic, likely created by the same merger shock that is powering the relic radio emission in this region. Thus, this system is a relatively rare, clean example of a dissociative binary merger, which can in principle be used to place constraints on the self-interaction cross-section of DM. Low-frequency radio observations reveal ultra-steep spectrum diffuse radio emission that is not correlated with the X-ray, optical, or high-frequency radio emission. We suggest that these sources are radio phoenixes, which are preexisting non-thermal particle populations that have been re-energized through adiabatic compression by the same merger shocks that power the radio relics. Finally, we place upper limits on inverse Compton emission from the SW radio relic.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Visible to near-infrared spectral reflectance along the NGEE-Arctic tram transect, Utqiagvik (Barrow), Alaska, 2015-2018

Canopy spectral reflectance collected measured in 2015-2018 along the NGEE-Arctic tram located on the Barrow Environmental Observatory (BEO), Barrow, Alaska. Measurements were made using a PP-Systems UniSpec-DC spectrometer mounted on an automatically operated instrument cart. Spectra were collected at 137 stop points at 0.5 m intervals along the tram transect. Transect runs were collected daily, or multiple times per day, from April or May through to August or September each year. Downwelling radiance was measured using a 2 meter fiber optic cable connected to a cosine diffuser. Upwelling (i.e. reflected) radiance was measured using a 2 meter cable connected to a 12 degree field-of-view (FOV) lens. Canopy reflectance was calculated using the ratio of upwelling to downwelling radiance measured over a 99.99% reflectance Spectralon standard measured at the start of each measurement set. Unprocessed spectral data are presented in .spu files. Metadata are provided in csv files, and the instrument manual (pdf). The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a 15-year research effort (2012-2027) to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy's Office of Biological and Environmental Research. The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska. Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy's Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Nonoxidative dehydrogenation of propane using boron-incorporated silica-supported Pt Sites synthesized by atomic layer deposition

Nonoxidative dehydrogenation of propane to propylene using Pt-based supported catalysts is an active research area in catalysis because catalyst attributes of Pt sites can be controlled by careful design of active sites. One way to achieve this is by the addition of a second metal that may impart a change in the electron density of active sites, which in turn affects catalytic performance. In this study, bimetallic Pt and B sites were deposited on powder SiO2 using atomic layer deposition (ALD). Boron was first deposited on SiO2 via half-cycle ALD using triisoproplyborate as the B source. Following calcination, Pt deposition was performed via half-cycle ALD using trimethyl(methylcyclopentadienyl)platinum(IV) as the Pt source. The synthesized catalysts were reduced under H2 at 550 °C and characterized using inductively coupled plasma optical emission spectroscopy for elemental analysis, diffuse reflectance infrared Fourier transform spectroscopy of adsorbed CO to examine the properties of Pt, and time-resolved X-ray absorption near edge structure spectroscopy to examine the changes in the reducibility of Pt sites. The samples were then tested for nonoxidative dehydrogenation of propane at 550 °C using a fixed-bed plug-flow reactor to examine the role of B on the catalytic performance. Characterization results showed that the addition of B imparted an increase in electron density and affected the reducibility of Pt sites. In addition, incorporating B on SiO2 created anchoring sites for Pt ALD. The amount of Pt deposited on B/SiO2 was 2.2 times that on SiO2. Catalytic activity results revealed the addition of B did not change the initial activity of Pt sites significantly, but improved propylene selectivity from 80% to 87% and stability almost threefold. The enhanced selectivity and stability of PtB/SiO2 is most presumably due to favored desorption of propylene and mitigating coke formation under reaction conditions, respectively.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Characterization of basic physical properties of Sb 2 Se 3 and its relevance for photovoltaics

Antimony selenide (Sb 2 Se 3 ) is a promising absorber material for thin film photovoltaics because of its attractive material, optical and electrical properties. In recent years, the power conversion efficiency (PCE) of Sb 2 Se 3 thin film solar cells has gradually enhanced to 5.6%. In this article, we systematically studied the basic physical properties of Sb 2 Se 3 such as dielectric constant, anisotropic mobility, carrier lifetime, diffusion length, defect depth, defect density and optical band tail states. Here, we believe such a comprehensive characterization of the basic physical properties of Sb 2 Se 3 lays a solid foundation for further optimization of solar device performance.

14 SOLAR ENERGY↗
DOE OSTI2018

Photoluminescence and semiconductor properties of two novel lanthanide-mercury compounds with one-dimensional chain-like structures

Highlights: • This paper reports two novel lanthanide-mercury compounds with 1D chain. • Diffuse reflectance spectroscopy reveals that they have wide optical band gaps. • One shows red photoluminescence which is assigned to the {sup 5}D{sub 0} → {sup 7}F{sub J} (Eu{sup 3+}). • The other shows green photoluminescence which is assigned to the {sup 5}D{sub 4} → {sup 7}F{sub J} (Tb{sup 3+}). • Energy transfer mechanism is explained by the energy level diagram. - Abstract: Two novel lanthanide-mercury compounds [Ln(IA){sub 3}(H{sub 2}O){sub 2}]{sub n}(Hg{sub 3}Cl{sub 9}){sub n}·4nH{sub 2}O (Ln = Eu (1) and Tb (2); IA = isonicotinic acid) have been synthesized under solvothermal conditions and structurally characterized by single-crystal X-ray diffraction. Both complexes exhibit one-dimensional (1D) chain-like structure with a novel isolated (Hg{sub 3}Cl{sub 9}){sup 3-} anion. Solid-state diffuse reflectance spectroscopy reveals the presence of wide optical band gaps of 2.81 eV and 3.47 eV, suggesting that they are potentially wide band gap organic semiconductor materials. Solid-state photoluminescence measurements uncover that they show red or green light emission bands, respectively. The emission bands can be assigned to the characteristic emission of the 4f electrons intrashell transitions of {sup 5}D{sub 0} → {sup 7}F{sub J} (Eu{sup 3+}, J = 2 and 4) and {sup 5}D{sub 4} → {sup 7}F{sub J} (Tb{sup 3+}, J = 6, 5, 4 and 3), respectively. Energy transfer mechanism is explained by the energy level diagram of Eu{sup 3+} ion, Tb{sup 3+} ion and isonicotinic acid ligand. The title compounds have remarkable CIE chromaticity coordinates of (0.6438, 0.3559) and (0.3172, 0.4773). This suggests that they may be potential candidates with red or green light emitting materials for white light emitting diodes (LEDs).

36 MATERIALS SCIENCE↗
DOE OSTI2020

Impact of Alloy-Disorder-Induced Localization on Hole Diffusion in Highly Excited c -Plane and m -Plane (In, Ga) N Quantum Wells

The diffusion coefficient of holes can provide knowledge about carrier localization in (In, Ga)N, where the carrier dynamics are altered by randomly fluctuating potential landscape. In group-III nitrides, the diffusivity of holes is difficult to measure by electrical methods but it can be studied using optical techniques. Here, we investigate the dependence of the hole diffusion coefficient on direction and carrier density in c-plane and m-plane (In, Ga)N structures by employing the light-induced transient-grating technique. We show that the hole diffusion coefficient is anisotropic in the m-plane structure, where it is several times larger along the a crystallographic direction than along the c direction. Such anisotropy is observed within the broad range of carrier densities from 10 18 to 10 20 cm –3 . The diffusivity changes nonmonotonously with increasing photoexcitation, this dependence being different in thick and thin layers. We argue that an unexpectedly high diffusion coefficient at low carrier densities in thick quantum wells can be a signature of efficient hole transport via percolative paths occurring due to compositional disorder. In turn, a decrease of diffusivity with the excitation can reflect the effect of Coulomb blockade of these paths. Lastly, we demonstrate that disorder impacts carrier diffusivity even at carrier densities above 10 19 cm –3 , where the overflow of localized states must be included to explain the observed increase of the diffusion coefficient with the carrier density.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Fiber optic instrumentation for nuclear fuels and materials irradiations

The ability to predict the safety and reliability of new and advanced nuclear fuels and materials requires high-fidelity measurements during instrumented irradiation experiments. Optical fiber-based sensors are promising candidates for instrumentation in high-temperature (300-1200 C. degrees) irradiation environments, provided that signal attenuation due to radiation damage and/or high-temperature operation is not prohibitively large. To determine the feasibility of using silica optical fibers in instrumented irradiation capsules, a computational model has been developed to predict broadband optical attenuation in fused silica fiber materials as a function of time, temperature, and dose. Defect concentrations are calculated using a set of 11 coupled differential equations that include neutron-induced displacement, radiation-induced bond cleavage at precursor sites, and thermally-assisted molecular diffusion and defect recombination at elevated temperatures. Defect concentrations are coupled with the known optical properties of the various defects in fused silica to predict optical attenuation. The effects of radiation-induced compaction (i.e., formation of the 'metamict' phase) on the optical attenuation are also included. Results show that elevated temperatures significantly reduce attenuation resulting from defect centers (attenuation below ∼750 nm) as well as attenuation resulting from radiation-induced compaction (attenuation above ∼800 nm). The predicted attenuation is acceptable for most fiber optic-based sensor systems with a dynamic range on the order of 20-50 dB for a reasonable length (1-2 meters) of fiber in the high-flux region. Many optical components use a wavelength of 850 nm, which lies in the low-attenuation window. An irradiation campaign has been initiated to provide temperature-dependent optical attenuation data at high dose to validate the predictive model. (author)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Optical/X-ray/radio view of Abell 1213: A galaxy cluster with anomalous diffuse radio emission

Context. Abell 1213, a low-richness galaxy system, is known to host an anomalous radio halo detected in data of the Very Large Array (VLA). It is an outlier with regard to the relation between the radio halo power and the X-ray luminosity of the parent clusters. Aims. Our aim is to analyze the cluster in the optical, X-ray, and radio bands to characterize the environment of its diffuse radio emission and to shed new light on its nature. Methods. We used optical data from the Sloan Digital Sky Survey to study the internal dynamics of the cluster. We also analyzed archival XMM-Newton X-ray data to unveil the properties of its hot intracluster medium. Finally, we used recent data from the LOw Frequency ARray (LOFAR) at 144 MHz, together with VLA data at 1.4 GHz, to study the spectral behavior of the diffuse radio source. Results. Both our optical and X-ray analysis reveal that this low-mass cluster exhibits disturbed dynamics. In fact, it is composed of several galaxy groups in the peripheral regions and, in particular, in the core, where we find evidence of substructures oriented in the NE–SW direction, with hints of a merger nearly along the line of sight. The analysis of the X-ray emission adds further evidence that the cluster is in an unrelaxed dynamical state. At radio wavelengths, the LOFAR data show that the diffuse emission is ~510 kpc in size. Moreover, there are hints of low-surface-brightness emission permeating the cluster center. Conclusions. The environment of the diffuse radio emission is not what we would expect for a classical halo. The spectral index map of the radio source is compatible with a relic interpretation, possibly due to a merger in the N–S or NE–SW directions, in agreement with the substructures detected through the optical analysis. The fragmented, diffuse radio emissions at the cluster center could be attributed to the surface brightness peaks of a faint central radio halo.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Combined visualisation of cavitation and vortical structures in a real-size optical diesel injector

A high-speed flow visualisation set-up comprising of combined diffuse backlight illumination (DBI) and schlieren imaging has been developed to illustrate the highly transient, two-phase flow arising in a real-size optical fuel injector. The different illumination nature of the two techniques, diffuse and parallel light respectively, allows for the capturing of refractive-index gradients due to the presence of both interfaces and density gradients within the orifice. Hence, the onset of cavitation and secondary-flow motion within the sac and injector hole can be concurrently visualised. Experiments were conducted utilising a diesel injector fitted with a single-hole transparent tip (ECN spray D) at injection pressures of 700–900 bar and ambient pressures in the range of 1–20 bar. High-speed DBI images obtained at 100,000 fps revealed that the orifice, due to its tapered layout, is mildly cavitating with relatively constant cavity sheets arising mainly in regions of manufacturing imperfections. Nevertheless, schlieren images obtained at the same frame rate demonstrated that a multitude of vortices with short lifetimes arise at different scales in the sac and nozzle regions during the entire duration of the injection cycle but the vortices do not necessarily result in phase change. The magnitude and exact location of coherent vortical structures have a measurable influence on the dynamics of the spray emerging downstream the injector outlet, leading to distinct differences in the variation of its cone angle depending on the injection and ambient pressures examined.

42 ENGINEERING↗
DOE OSTI2022

Optical Memory, Switching, and Neuromorphic Functionality in Metal Halide Perovskite Materials and Devices

Metal halide perovskite-based materials have emerged over the past few decades as remarkable solution-processable opto-electronic materials with many intriguing properties and potential applications. Notably, these emerging materials have recently been considered for their promise in low-energy memory and information processing applications. In particular, their large optical cross-sections, high photoconductance contrast, large carrier diffusion lengths, and mixed electronic/ionic transport mechanisms are attractive for enabling memory elements and neuromorphic devices that are written and/or read in the optical domain. Here, we review recent progress towards memory and neuromorphic functionality in metal halide perovskite materials and devices where photons are used as a critical degree of freedom for switching, memory, and neuromorphic functionality.

14 SOLAR ENERGY↗
DOE OSTI2020

Anharmonic phonon damping enhances the T c of BCS-type superconductors

In this study, a theory of superconductivity is presented where the effect of anharmonicity, as entailed in the acoustic, or optical, phonon damping, is explicitly considered in the pairing mechanism. The gap equation is solved including diffusive Akhiezer damping for longitudinal acoustic phonons or Klemens damping for optical phonons, with a damping coefficient which, in either case, can be directly related to the Grüneisen parameter and hence to the anharmonic coefficients in the interatomic potential. The results show that the increase of anharmonicity has a strikingly nonmonotonic effect on the critical temperature T c . The optimal damping coefficient yielding maximum T c is set by the velocity of the bosonic mediator. This theory may open up unprecedented opportunities for material design where T c may be tuned via the anharmonicity of the interatomic potential, and presents implications for the superconductivity in the recently discovered hydrides, where anharmonicity is very strong and for which the anharmonic damping is especially relevant.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗