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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 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Structure and mechanical properties of improved cast stainless steels for nuclear applications

Casting of stainless steels is a promising and cost saving way of directly producing large and complex structures, such a shield modules or divertors for the ITER. Here, a series of modified high-nitrogen cast steels has been developed and characterized. The steels, based on the cast equivalent of 316 composition, have increased N (0.14-0.36%) and Mn (2-5.1%) content; copper was added to one of the heats. Mechanical tests were conducted with non-irradiated and neutron irradiated specimens at 0.7 dpa. It was established that alloying by nitrogen significantly improves the yield stress of non-irradiated steels and the deformation hardening rate. Manganese tended to decrease yield stress, but increased radiation hardening. Furthermore, the role of copper on mechanical properties was negligibly small. Analysis of structure was conducted using SEM-EDS and the nature and compositions of the second phases and inclusions were analyzed in detail. We show that the modified steels, compared to reference material, exhibit significantly reduced elemental inhomogeneity and second phase formation.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

A Hybrid Quantum–Classical Study of Ion Adsorption at the Copper Electrode

Here, we present a set of computational studies that surveys the molecular structure and thermodynamics of simple ions at the electrode–electrolyte interface. A hybrid quantum–classical approach is used to obtain free energy profiles and solvent structure as a function of the ion’s position relative to the electrochemical liquid/solid interface and system potential. Model systems consist of a copper electrode and single halide or alkali metal ion in contact with an implicit solvent and reveal new insights into the interplay of forces that drive or resist ion absorption at the electrode/ electrolyte interface. We also expand on subtleties of absorption site preference and describe the complex relationship between the energetic barrier to absorption and the ion–electrode binding energy as a function of electrode potential.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Explosion dynamics of thin flat foils at high current density

This paper presents characteristic features of the explosion of thin flat foils for currents and pulse risetimes ranging from 8 kA at 350 ns to 1000 kA at ~100 ns. Foils made of aluminum, copper, nickel, and titanium with thicknesses of 1–100 µm are tested. Various diagnostics in the optical, UV, and x-ray spectral ranges are used to image the exploding foils from initial breakdown to complete destruction or pinching. It is shown that foil explosion is a complex process that depends on many factors, but features common to all foils are found that do not depend on the parameters of the generators or, accordingly, on the energy deposited in the foil: for example, the breakdown of flat foils under different conditions occurs at the edges of the foil. For the first time, the formation of a precursor over the central part of the foil is shown, which significantly changes the dynamics of the foil explosion.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Density Functional Theory Study of the Adsorption and Dissociation of Copper(I) Acetamidinates on Ni(110): The Effect of the Substrate

In order to assess the role of a metal substrates on the thermal chemistry of adsorbed acetamidinate metalorganic compounds, we have studied the surface chemistry of copper(I)–N,N'-dimethylacetamidinate on Ni(110) using density functional theory and contrasted it with similar calculations we previously carried out on Cu(110). At low coverages, it was found that, in its most stable configuration, the molecular adsorption of copper(I)–N,N'-dimethylacetamidinate dimers occurs with the Cu atoms occupying surface hollow sites. In this work, the ligands reorient away from those metal centers, and the N atoms develop new direct bonds with surface Ni atoms. However, this configuration is not stable and decomposes by losing both ligands to the surface. In the final state, the two ligands bind via their N atoms to Ni sites one lattice space away from the sites where the Cu atoms remain, with their molecular planes perpendicular to that of the surface. This is in contrast with what happens in the case of adsorption on Cu(110), where the Cu atoms from the metalorganic complex still occupy hollow sites but where only one of the ligands breaks away and binds directly to the surface; the other remains on top of the two Cu ions. In terms of the energetics of adsorption and decomposition, the reactions on Ni(110) are much more exothermic than on Cu(110). Further analysis of the distribution of charge within the adsorbates shows a minor reduction of the Cu atoms of the dimer upon interaction with the surface; full reduction to metallic copper is complete only when both ligands have fully migrated to their new Ni surface sites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Radiation characteristics of femtosecond laser-induced plasma channel Vee antenna

A virtual reconfigurable plasma Vee antenna consisting of a set of laser plasma filaments produced by femtosecond laser pulses in air is investigated in this paper. The calculation results show that radiation pattern becomes more complex and gain shows initially rapid rise but gradually saturate as the leg length increases, but the pattern and gain are not seriously affected by the plasma conductivity; particularly, the gain of the Vee antenna with plasma conductivity σ = 100S/m can reach about 80% of that of a copper antenna. Radiation efficiency of the antenna has shown a strong dependence on radius of the antenna leg, and an efficiency of 65%, considered to have a proper performance, can be obtained with the channel radius of about 10 mm. Apex angle variation can lead to significant change of the radiation pattern and influence the gain; the best apex angle corresponding to maximal gain and good directivity for the third resonance antenna leg length is found to be at 74° at 600 MHz and σ = 100 S/m. The calculation has shown that at terawatt laser power level, the plasma channel conductivity is close to that of conventional plasma antenna, and peak gain of the Vee antenna is more than 8 dB with a good directivity. In addition, the radiation pattern of special Vee antennas with apex angle 180°-dipole antennas, for first and third resonance leg lengths, is compared and underneath physics of the difference is given. The laser-induced plasma channel antenna is especially suitable for achieving good directivity and gain, which has advantage over conventional plasma antenna with gas discharge tube or metal antenna.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Filamentary surface plasma discharge flow length and time scales

Nanosecond surface dielectric barrier discharges (ns-SDBDs) are a class of plasma actuators that utilize a high-voltage pulse of nanosecond duration between two surface-mounted electrodes to create an electrical breakdown of air, along with rapid heating. These actuators usually produce multiple filaments when operated at high pulse frequencies, and the rapid heating leads to the formation of shock waves and complex flow fields. In this work we replicate a single filament of the ns-SDBDs and characterize the induced flow using velocity measurements from particle image velocimetry and density measurements from background-oriented schlieren. The discharge is produced by a high voltage electrical pulse between two copper electrodes on an acrylic base. A hot gas kernel characterizes the flow field formed close to the electrodes that expands and cools over time and a vortex ring that propagates away from the surface while entraining cold ambient fluid. The gas density deficit inside the kernel displays a power-law decay over time. Based on the observations, we develop a simplified theoretical model based on vortex-driven cooling and perform a scaling analysis to obtain the induced flow length and time scales. The results show that the cooling process's time scales correspond to a circulation-based time scale of the vortex ring, and the length scale of the kernel corresponds to the vortex ring radius. Furthermore, these findings can guide the choice of optimal filament spacing and pulse frequencies in the design, deployment, and operation of ns-SDBDs for flow control.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

High field superconductor development and understanding

All present circular accelerators use superconducting magnets to bend and to focus the particle beams. The most powerful of these machines is the large hadron collider (LHC) at CERN. The main ring dipole magnets of the LHC are made from Nb-Ti but, as the machine is upgraded to higher luminosity, more powerful magnets made of Nb 3 Sn will be required. Our work addresses how to make the Nb 3 Sn conductors more effective and more suitable for use in the LHC. The most important property of the superconducting conductor used for an accelerator magnet is that it must have very high critical current density, the property that allows the generation of high magnetic fields in small spaces. Nb 3 Sn is the original high field superconductor, the material which was discovered in 1960 to allow a high current density in the field of about 9 T. For the high luminosity upgrade of the LHC, much higher current densities in fields of about 12 Tesla will be required. The critical value of the current density is of order 2600 A/mm 2 in a field of 12 Tesla. But there are very important secondary factors that complicate the attainment of this critical current density. The first is that the effective filament diameter must be no larger than about 40 µm. The second factor is that 50% of the cross-section of the Nb 3 Sn conductor that is pure copper must be protected from any poisoning by any Sn leakage through the diffusion barrier that protects the package of niobium and tin from which the Nb 3 Sn is formed by a high temperature reaction. These three, somewhat conflicting requirements, mean that optimization of the conductor is complex. The work described in this contract report addresses these conflicting requirements. They show that very sophisticated characterizations can uncover the way to satisfy all 3 requirements and they also suggest that the ultimate optimization of Nb 3 Sn is still not yet in sight

36 MATERIALS SCIENCE↗
DOE OSTI2025

Highly Elliptic Circular Dichroism of Copper Aspartate One-Dimensional Nanostructures across the Ultraviolet to Terahertz Ranges

Since the discovery of chirality, circular dichroism (CD) of mirror-asymmetric molecules has been studied across the ultraviolet, visible, and near-infrared ranges. Recently, chiroptical activity studies have expanded to the terahertz (THz) range, where resonance peaks originate from collective vibrations of tens and hundreds of atoms. Here, in this study, we synthesized Cu 2+ coordination complexes with L- and D-aspartic acid as nanowires and nanorods and characterized their chiroptical activity across multiple frequency ranges. Both chiral nanostructures exhibit strong electronic CD (ECD), primarily from Cu 2+ d-d transitions, while vibrational CD (VCD) spectra show sharp C=O, C–H, and O–H vibronic peaks, indicating higher atomic defect densities in nanorods than nanowires. Although THz CD (TCD) spectra are broad, they exhibit ∼1000× greater ellipticity than ECD and VCD, perhaps warranting previous references to circular dichroism of nanostructures as giant. Comparative TCD analysis highlights strong chiral phonon sensitivity, underscoring its potential for probing defect densities and structural changes for various chiral nanostructures and (bio)crystals.

THz spectroscopy↗
DOE OSTI2019

Hydrogen-based metabolism as an ancestral trait in lineages sibling to the Cyanobacteria

The evolution of aerobic respiration was likely linked to the origins of oxygenic Cyanobacteria. Close phylogenetic neighbors to Cyanobacteria, such as Margulisbacteria (RBX-1 and ZB3), Saganbacteria (WOR-1), Melainabacteria and Sericytochromatia, may constrain the metabolic platform in which aerobic respiration arose. Here, we analyze genomic sequences and predict that sediment-associated Margulisbacteria have a fermentation-based metabolism featuring a variety of hydrogenases, a streamlined nitrogenase, and electron bifurcating complexes involved in cycling of reducing equivalents. The genomes of ocean-associated Margulisbacteria encode an electron transport chain that may support aerobic growth. Some Saganbacteria genomes encode various hydrogenases, and others may be able to use O 2 under certain conditions via a putative novel type of heme copper O 2 reductase. Similarly, Melainabacteria have diverse energy metabolisms and are capable of fermentation and aerobic or anaerobic respiration. The ancestor of all these groups may have been an anaerobe in which fermentation and H 2 metabolism were central metabolic features. The ability to use O 2 as a terminal electron acceptor must have been subsequently acquired by these lineages.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

A state interaction spin-orbit coupling density matrix renormalization group method

We describe a state interaction spin-orbit (SISO) coupling method using density matrix renormalization group (DMRG) wavefunctions and the spin-orbit mean-field (SOMF) operator. We implement our DMRG-SISO scheme using a spin-adapted algorithm that computes transition density matrices between arbitrary matrix product states. To demonstrate the potential of the DMRG-SISO scheme we present accurate benchmark calculations for the zero-field splitting of the copper and gold atoms, comparing to earlier complete active space self-consistent-field and second-order complete active space perturbation theory results in the same basis. We also compute the effects of spin-orbit coupling on the spin-ladder of the iron-sulfur dimer complex [Fe{sub 2}S{sub 2}(SCH{sub 3}){sub 4}]{sup 3−}, determining the splitting of the lowest quartet and sextet states. We find that the magnitude of the zero-field splitting for the higher quartet and sextet states approaches a significant fraction of the Heisenberg exchange parameter.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Synthesis and Characterization of Radio-Halogenated Talazoparib Analogues for Imaging and Radioligand Therapy

Abstract Talazoparib (TZ) is a potent poly(ADP-ribose) polymerase 1/2 (PARP1/2) inhibitor that uniquely traps PARP complexes at sites of single-strand DNA damage thereby offering opportunities for targeted radioligand therapy. Radiolabeled halogenated TZ derivatives were synthesized using boronic ester precursors to enable incorporation of diagnostic and therapeutic radionuclides: 18F for PET imaging, 77Br for Auger electron radiotherapy, and 211At for targeted alpha radiotherapy. Copper-mediated radio-halogenation afforded racemic 18F-TZ, 77Br-TZ, and 211At-TZ in sufficient radiochemical yields (4.3 ± 2.6%, n = 33; 29.0 ± 12.0%, n = 4; 3.6 ± 3.8%, n = 9, respectively), ∼99% radiochemical purity and proven stability under formulation conditions. Molecular dynamics simulations of halo-TZ derivatives predicted an inverse relationship between halogen size and PARP1 binding affinity. Indeed, cell uptake of radio-halogenated TZ analogues indicated selective uptake in a panel of cell types that correlated with PARP1 levels but was inversely related to the atomic radii of the halogen series. Despite modest specific activity and specific uptake, 77Br-TZ showed significant cytotoxicity. Further investigation of 18F-TZ with 77Br-TZ as a radiotheranostic pair will be facilitated by the synthetic schemes herein.

Muzzioli, Riccardo [The University of Texas MD And↗
DOE OSTI2018

A Non-destructive Magnetic Momentum Monitor Using a TE011 Cavity

The Jefferson Lab Electron-Ion Collider (JLEIC) design relies on cooling of the ion beam with bunched electron beam. The bunched beam cooler complex consists of a high current magnetized electron source, an energy recovery linac, a circulating ring, and a pair of long solenoids where the cooling takes place. A non-invasive real time monitoring system is highly desired to quantify electron beam magnetization. The authors propose to use a passive copper RF cavity in TE011 mode as such a monitor. In this paper, we will show the mechanism and scaling law of this device, as well as the design and testing results of the prototype cavity.

Guo, Jiquan↗
DOE OSTI2015

Auto-combustion synthesis and characterization of Mg doped CuAlO{sub 2} nanoparticles

The synthesis of pure and Mg doped Copper aluminumoxide CuAlO{sub 2}nanoparticles, a promising p-type TCO (transparent conducting oxide) have been done bysol gel auto combustion method using NaOH as a fuel, calcinated at 600°C. The structural properties were examined by XRD and SEM techniques. The optical absorption spectra of CuAlO{sub 2} sample recorded by UV-VIS spectrophotometer in the range of 200 to 800 nm have been presented. The crystallite size was determined by powder X-ray diffraction technique. The electrical behavior of pure and Mg doped CuAlO{sub 2} has been studied over a wide range of frequencies by using complex impedance spectroscopy.The variation of a.c. conductivity has been studied as function of frequency and temperature. The data taken together conclude that doping causes decreases in the ac conductivity of the nanoparticles as compared with the pure nanoparticles. Mg doping affects the optical properties and band gap.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

ARC: A compact, high-field, fusion nuclear science facility and demonstration power plant with demountable magnets

The affordable, robust, compact (ARC) reactor is the product of a conceptual design study focused on reducing the size, cost, and complexity of a combined fusion nuclear science facility (FNSF) and demonstration fusion Pilot power plant. ARC is a ~200–250 MWe tokamak reactor with a major radius of 3.3 m, a minor radius of 1.1 m, and an on-axis magnetic field of 9.2 T. ARC has rare earth barium copper oxide (REBCO) superconducting toroidal field coils, which have joints to enable disassembly. This enables the vacuum vessel to be replaced quickly, mitigating first wall survivability concerns, and permits a single device to test many vacuum vessel designs and divertor materials. The design point has a plasma fusion gain of Q p ≈ 13.6, yet is fully non-inductive, with a modest bootstrap fraction of only ~63%. Thus ARC offers a high power gain with relatively large external control of the current profile. This highly attractive combination is enabled by the ~23 T peak field on coil achievable with newly available REBCO superconductor technology. External current drive is provided by two innovative inboard RF launchers using 25 MW of lower hybrid and 13.6 MW of ion cyclotron fast wave power. The concluding efficient current drive provides a robust, steady state core plasma far from disruptive limits. ARC uses an all-liquid blanket, consisting of low pressure, slowly flowing fluorine lithium beryllium (FLiBe) molten salt. The liquid blanket is low-risk technology and provides effective neutron moderation and shielding, excellent heat removal, and a tritium breeding ratio ≥ 1.1. The large temperature range over which FLiBe is liquid permits an output blanket temperature of 900 K, single phase fluid cooling, and a high efficiency helium Brayton cycle, which allows for net electricity generation when operating ARC as a Pilot power plant.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Development of a dipodal Schiff base ligand with N-imine and O-naphtholate donors: A potential chelator towards Cu(II) metal ion established through potentiometric and spectrophotometric studies

A novel hydroxynaphthaldehyde derived Schiff base ligand N,N’-bis-[2-[(2-hydroxy-1-naphthyl)methyleneamino]ethyl]propanediamide (DOTA2HNAP) containing nitrogen and oxygen donor atoms has been developed. The lowest energy molecular structure of DOTA2HNAP and its complexes with Cu (II) metal ion were examined by molecular mechanics using MM+ force which later was re-optimized by semi-empirical method. The theoretical IR and UV spectra of the ligand were obtained using semi empirical/ZINDO/PM3 and were compared with the experimental ones. The coordinating ability of DOTA2HNAP with H{sup +} and Cu(II) ions was investigated in 1:99 (DMSO: water) binary solvent mixture at 25±1°C by potentiometric and spectrophotometric method. The electronic spectra of the ligand show three distinct peaks (253nm, 320nm and 360nm) implicating existence of the Schiff base in quinone form that was well supported by theoretical spectral studies. Out of various complex species forming in solution, all the metal ions show higher stability of complexes when in 1:1 metal-ligand stoichiometry, binding through two N-imine and two O-naphtholate groups.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Direct Evidence of Visible Light-Induced Homolysis in Chlorobis(2,9-dimethyl-1,10-phenanthroline)copper(II)

Developments in the field of photoredox catalysis that leveraged the long-lived excited states of Ir(III) and Ru(II) photosensitizers to enable radical coupling processes paved the way for explorations of synthetic transformations that would otherwise remain unrealized. While first row transition metal photocatalysts have not been as extensively investigated, valuable synthetic transformations covering broad scopes of olefin functionalization have been recently reported featuring photoactivated chlorobis(phenanthroline) Cu(II) complexes. In this study, the photochemical processes underpinning the catalytic activity of [Cu(dmp) 2 Cl]Cl (dmp = 2,9-dimethyl-1,10-phenanthroline) were studied. The combined results from static spectroscopic measurements and conventional photochemistry, ultrafast transient absorption, and electron paramagnetic resonance spin trapping experiments strongly support blue light (λ ex = 427 or 470 nm)-induced Cu–Cl homolytic bond cleavage in [Cu(dmp) 2 Cl] + occurring in <100 fs. On the basis of electronic structure calculations, this bond-breaking photochemistry corresponds to the Cl → Cu(II) ligand-to-metal charge transfer transition, unmasking a Cu(I) species [Cu(dmp) 2 ] + and a Cl atom, thereby serving as a departure point for both Cu(I)- or Cu(II)-based photoredox transformations. No net photochemistry was observed through direct excitation of the ligand-field transitions in the red (λ ex = 785 or 800 nm), and all combined experiments indicated no evidence of Cu–Cl bond cleavage under these conditions. As a result, the underlying visible light-induced homolysis of a metal–ligand bond yielding a one-electron-reduced photosensitizer and a radical species may form the basis for novel transformations initiated by photoinduced homolysis featuring in situ-formed metal–substrate adducts utilizing first row transition metal complexes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

From quantum matter to high-temperature superconductivity in copper oxides

The discovery of high temperature superconductivity in the cuprates in 1986 triggered a spectacular outpouring of innovative scientific inquiry. Much has been learned over the ensuing 28 years about the novel forms of quantum matter that are exhibited in this strongly correlated electron system. A qualitative understanding of the nature of the superconducting state itself has been achieved while profound unresolved issues have come into increasingly sharp focus concerning the astonishing complexity of the phase diagram, the unprecedented prominence of various forms of collective fluctuations, and the simplicity and insensitivity to material details of the “normal” state at elevated temperatures.

Keimer, B.↗
DOE OSTI2023

Distribution of Copper States, Phases, and Defects across the Depth of a Cu-Doped CdTe Solar Cell

Copper has been used as a p-type dopant in cadmium telluride (CdTe) for decades. However, the density of Cu atoms in the finished device is much higher than that of holes, which means that most Cu atoms are not activated as acceptors during incorporation. Furthermore, studies have demonstrated that the distribution of copper (Cu) atoms across the device is highly inhomogeneous, with reports citing Cu substitution on Cd sites and segregation to grain boundaries. Fast diffusion along these boundaries and Cu accumulation at the CdTe/CdS interface have also been observed and validated computationally. These levels of inhomogeneity make it difficult to accurately characterize and correlate the performance with the nature of the Cu atomic species present. To address this challenge, we utilize X-ray microscopy and, specifically, nanoscale fluorescence-mode X-ray absorption near-edge structure to resolve the atomic Cu environment throughout the depth of the CdTe layer. Our results suggest that the majority of Cu atoms are in the form of Cu x Te phases (or similar local environments) near the ZnTe|CdTe interface, Cu x O phases in the CdTe absorber, and present in various oxidation states, including Cu 1+ and Cu 2+ , near the CdS/CdTe junction. Here this work also provides experimental evidence for the first time of the presence of CuS around the ZnTe|CdTe interface and the hypothesized Cu Cd -Cl i complex in the CdTe absorber.

14 SOLAR ENERGY↗