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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 883 records · Page 49
All sourcesNASA NTRSDOE OSTI
DOE OSTI2010

Study of {sup 12}C({gamma}, 2{alpha}){sup 4}He with NewSUBARU laser Compton scattered gamma-ray beam

The {sup 16}O({gamma}, 2{alpha}){sup 4}He reaction cross section was measured in the {gamma}-ray energy range from 16 MeV up to 39 MeV using an active target method and a quasi-monochromatic {gamma}-ray beam provided at the Laboratory of Advanced Science and Technology for Industry (LASTI) of the University of Hyogo. The cross section is found to be rather small in the energy region corresponding to the 2{sup +} and 4{sup +} excited states of the intermediate {sup 8}Be nucleus, while it becomes large above the energy corresponding to the {sup 8}Be 1{sup -} state, being in contrast to the latest result reported by Afanas'ev and Khodyachikh. The present result suggests the cross sections are dominated by the contributions of the 1{sup -} states in {sup 12}C which are excited with the E1 transition.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS2004

Nanostructured Materials Developed for Solar Cells

There has been considerable investigation recently regarding the potential for the use of nanomaterials and nanostructures to increase the efficiency of photovoltaic devices. Efforts at the NASA Glenn Research Center have involved the development and use of quantum dots and carbon nanotubes to enhance inorganic and organic cell efficiencies. Theoretical results have shown that a photovoltaic device with a single intermediate band of states resulting from the introduction of quantum dots offers a potential efficiency of 63.2 percent. A recent publication extended the intermediate band theory to two intermediate bands and calculated a limiting efficiency of 71.7 percent. The enhanced efficiency results from converting photons of energy less than the band gap of the cell by an intermediate band. The intermediate band provides a mechanism for low-energy photons to excite carriers across the energy gap by a two-step process.

Bailey, Sheila G.↗
DOE OSTI2023

Solution synthesis of two-dimensional zinc oxide (ZnO)/molybdenum disulfide (MoS 2 ) heterostructure through reactive templating for enhanced visible-light degradation of rhodamine B

Numerous inorganic materials have been identified as potential candidates for high-performance photocatalysts. However, their solar-to-energy conversion efficiencies still fail to meet commercial requirements. Here, the main hurdle is the rapid recombination of photoexcited electrons and holes in single-phase materials. A viable predicted approach to suppress charge recombination is coupling two materials to form a two-dimensional (2D) heterostructure that physically separates photoinduced electrons and holes in different layers. In this work, the heterostructure-based paradigm was tested and a scalable solution synthesis of epitaxial ZnO-MoS 2 heterostructure was developed. A 2D ZnO-MoS 2 heterostructure was synthesized under hydrothermal conditions by stabilizing intermediate Zn-hydroxide states on a functionalized MoS 2 surface. Detailed characterization showed the formation of multilayer heterostructure with MoS 2 flakes intercalated between large size ZnO plates. The performance of this heterostructure was evaluated using photocatalytic degradation of rhodamine B. A degradation efficiency of 70% was measured within 90 minutes of visible-light irradiation, almost doubling the efficiency of the corresponding single-phase materials or their physical mixtures.

2D heterostructure↗
DOE OSTI2024

Divergent Bimetallic Mechanisms in Copper(II)-Mediated C–C, N–N, and O–O Oxidative Coupling Reactions

Copper-catalyzed aerobic oxidative coupling of diaryl imines provides a route for conversion of ammonia to hydrazine. Here the present study uses experimental and density functional theory computational methods to investigate the mechanism of N–N bond formation, and the data support a mechanism involving bimolecular coupling of Cu-coordinated iminyl radicals. Computational analysis is extended to Cu II -mediated C–C, N–N, and O–O coupling reactions involved in the formation of cyanogen (NC–CN) from HCN, 1,3-butadiyne from ethyne (i.e., Glaser coupling), hydrazine from ammonia, and hydrogen peroxide from water. The results reveal two different mechanistic pathways. Heteroatom ligands with an uncoordinated lone pair (iminyl, NH 2 , OH) undergo charge transfer to Cu II , generating ligand-centered radicals that undergo facile bimolecular radical–radical coupling. Ligands lacking a lone pair (CN and CCH) form bridged binuclear diamond-core structures that undergo C–C coupling. This mechanistic bifurcation is rationalized by analysis of spin densities in key intermediates and transition states, as well as multiconfigurational calculations. Radical–radical coupling is especially favorable for N–N coupling owing to energetically favorable charge transfer in the intermediate and thermodynamically favorable product formation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Formation of protons from dissociative ionization of methane induced by 54 eV electrons

The production mechanisms of protons in dissociation of methane by 54 eV electron impact is investigated using the reaction microscope. By measuring all three charged particles in the final state in triple coincidence, the energy deposited in the target is determined. It is found that the (2a{sub 1}){sup -1}(npt{sub 2}){sup 1}, (2a{sub 1}){sup -1}, (1t{sub 2}){sup -2}(3a{sub 1}){sup 1}, and (2a{sub 1}){sup -2}(3a{sub 1}){sup 1} states of the intermediate CH{sub 4}{sup +} make the major contributions to the formation of protons at this incident energy. The decay of each state results in a different kinetic energy distribution of protons. Possible decay mechanisms of these states are analyzed.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Crystallographic structure of wild-type SARS-CoV-2 main protease acyl-enzyme intermediate with physiological C-terminal autoprocessing site

Abstract Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2), the pathogen that causes the disease COVID-19, produces replicase polyproteins 1a and 1ab that contain, respectively, 11 or 16 nonstructural proteins (nsp). Nsp5 is the main protease (M pro ) responsible for cleavage at eleven positions along these polyproteins, including at its own N- and C-terminal boundaries, representing essential processing events for subsequent viral assembly and maturation. We have determined X-ray crystallographic structures of this cysteine protease in its wild-type free active site state at 1.8 Å resolution, in its acyl-enzyme intermediate state with the native C-terminal autocleavage sequence at 1.95 Å resolution and in its product bound state at 2.0 Å resolution by employing an active site mutation (C145A). We characterize the stereochemical features of the acyl-enzyme intermediate including critical hydrogen bonding distances underlying catalysis in the Cys/His dyad and oxyanion hole. We also identify a highly ordered water molecule in a position compatible for a role as the deacylating nucleophile in the catalytic mechanism and characterize the binding groove conformational changes and dimerization interface that occur upon formation of the acyl-enzyme. Collectively, these crystallographic snapshots provide valuable mechanistic and structural insights for future antiviral therapeutic development including revised molecular docking strategies based on M pro inhibition.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2011

Structural Characterization of an Early Fusion Intermediate of Influenza Virus Hemagglutinin

The hemagglutinin (HA) envelope protein of influenza virus mediates viral entry through membrane fusion in the acidic environment of the endosome. Crystal structures of HA in pre- and postfusion states have laid the foundation for proposals for a general fusion mechanism for viral envelope proteins. The large-scale conformational rearrangement of HA at low pH is triggered by a loop-to-helix transition of an interhelical loop (B loop) within the fusion domain and is often referred to as the 'spring-loaded' mechanism. Although the receptor-binding HA1 subunit is believed to act as a 'clamp' to keep the B loop in its metastable prefusion state at neutral pH, the 'pH sensors' that are responsible for the clamp release and the ensuing structural transitions have remained elusive. Here we identify a mutation in the HA2 fusion domain from the influenza virus H2 subtype that stabilizes the HA trimer in a prefusion-like state at and below fusogenic pH. Crystal structures of this putative early intermediate state reveal reorganization of ionic interactions at the HA1-HA2 interface at acidic pH and deformation of the HA1 membrane-distal domain. Along with neutralization of glutamate residues on the B loop, these changes cause a rotation of the B loop and solvent exposure of conserved phenylalanines, which are key residues at the trimer interface of the postfusion structure. Thus, our study reveals the possible initial structural event that leads to release of the B loop from its prefusion conformation, which is aided by unexpected structural changes within the membrane-distal HA1 domain at low pH.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

State diagram of an orthogonal spin transfer spin valve device

We present the switching characteristics of a spin-transfer device that incorporates a perpendicularly magnetized spin-polarizing layer with an in-plane magnetized free and fixed magnetic layer, known as an orthogonal spin transfer spin valve device. This device shows clear switching between parallel (P) and antiparallel (AP) resistance states and the reverse transition (AP → P) for both current polarities. Further, hysteretic transitions are shown to occur into a state with a resistance intermediate between that of the P and AP states, again for both current polarities. These unusual spin-transfer switching characteristics can be explained within a simple macrospin model that incorporates thermal fluctuations and considers a spin-polarized current that is tilted with respect to the free layer's plane, due to the presence of the spin-transfer torque from the polarizing layer.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Stabilizing Non-Abelian Topological Order Against Heralded Noise via Local Lindbladian Dynamics

An important open question for the current generation of highly controllable quantum devices is understanding which phases can be realized as stable steady states under local quantum dynamics. In this work, we show how robust steady-state phases with both Abelian and non-Abelian mixed-state topological order can be stabilized, in two spatial dimensions, against generic “heralded” noise using active dynamics that incorporate measurement and feedback, modeled as a fully local Lindblad master equation. These topologically ordered steady states are two-way connected to pure topologically ordered ground states using local quantum channels, and preserve quantum information for a time that is exponentially large in the system size. Specifically, we present explicit constructions of families of local Lindbladians for both Abelian (ℤ 2 ) and non-Abelian (𝐷 4 ) topological order whose steady states host mixed-state topological order when the noise is below a threshold strength. As the noise strength is increased, these models exhibit first-order transitions to intermediate mixed-state phases where they encode robust classical memories, followed by (first-order) transitions to a trivial steady state at high noise rates. When the noise is imperfectly heralded, steady-state order disappears but our active dynamics significantly enhances the lifetime of the encoded logical information. To carry out the numerical simulations for the non-Abelian 𝐷 4 case, we introduce a generalized stabilizer tableau formalism that permits efficient simulation of the non-Abelian Lindbladian dynamics.

Monte Carlo methods↗
DOE OSTI2020

Spinodal electronic phase separation during insulator-metal transitions

Electronic phase transitions such as insulator-metal transitions are common in strongly correlated systems. Here, using a combination of thermodynamic linear-stability analysis and phase-field simulations and employing VO 2 as a prototypical example, we predict that an insulator-metal transition driven by photoexcitation may involve an intermediate, modulated charge density state with a temperature-dependent characteristic wavelength. It is shown that such an intermediate two-phase electronic state is formed through a spinodal mechanism and that its formation can be generic for insulator-metal transitions driven by fast stimuli. This transient electronic phase separation is expected to stimulate future experimental and computational efforts.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Structure and immune recognition of trimeric pre-fusion HIV-1 Env

The human immunodeficiency virus type 1 (HIV-1) envelope (Env) spike, comprising three gp120 and three gp41 subunits, is a conformational machine that facilitates HIV-1 entry by rearranging from a mature unliganded state, through receptor-bound intermediates, to a post-fusion state. As the sole viral antigen on the HIV-1 virion surface, Env is both the target of neutralizing antibodies and a focus of vaccine efforts. Here we report the structure at 3.5 Å resolution for an HIV-1 Env trimer captured in a mature closed state by antibodies PGT122 and 35O22. This structure reveals the pre-fusion conformation of gp41, indicates rearrangements needed for fusion activation, and defines parameters of immune evasion and immune recognition. Pre-fusion gp41 encircles amino- and carboxy-terminal strands of gp120 with four helices that form a membrane-proximal collar, fastened by insertion of a fusion peptide-proximal methionine into a gp41-tryptophan clasp. Spike rearrangements required for entry involve opening the clasp and expelling the termini. In conclusion, N-linked glycosylation and sequence-variable regions cover the pre-fusion closed spike; we used chronic cohorts to map the prevalence and location of effective HIV-1-neutralizing responses, which were distinguished by their recognition of N-linked glycan and tolerance for epitope-sequence variation.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2013

Spectroscopy and applications of the 3 {sup 3}Σ{sup +} electronic state of {sup 39}K{sup 85}Rb

We report new results on the spectroscopy of the 3 {sup 3}Σ{sup +} electronic state of {sup 39}K{sup 85}Rb. The observations are based on resonance-enhanced multiphoton ionization of ultracold KRb molecules starting in vibrational levels v′′ = 18–23 of the a {sup 3}Σ{sup +} state and ionized via the intermediate 3 {sup 3}Σ{sup +} state. The a-state ultracold molecules are formed by photoassociation of ultracold {sup 39}K and {sup 85}Rb atoms to the 3(0{sup +}) state of KRb followed by spontaneous emission. We discuss the potential applications of this state to future experiments, as a pathway for populating the lowest vibrational levels of the a state as well as the X state.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Measurement-induced multipartite-entanglement regimes in collective spin systems

We study the competing effects of collective generalized measurements and interaction-induced scrambling in the dynamics of an ensemble of spin-1/2 particles at the level of quantum trajectories. This setup can be considered as analogous to the one leading to measurement-induced transitions in quantum circuits. We show that the interplay between collective unitary dynamics and measurements leads to three regimes of the average Quantum Fisher Information (QFI), which is a witness of multipartite entanglement, as a function of the monitoring strength. While both weak and strong measurements lead to extensive QFI density (i.e., individual quantum trajectories yield states displaying Heisenberg scaling), an intermediate regime of classical-like states emerges for all system sizes where the measurement effectively competes with the scrambling dynamics and precludes the development of quantum correlations, leading to sub-Heisenberg-limited states. We characterize these regimes and the crossovers between them using numerical and analytical tools, and discuss the connections between our findings, entanglement phases in monitored many-body systems, and the quantum-to-classical transition.

Physics↗
DOE OSTI2013

Spin-pseudospin intertwined excitation at the ν = 1 bilayer quantum Hall state investigated by nuclear-spin relaxation

We investigate the electron spin degree of freedom at the imbalanced density bilayer ν = 1 quantum Hall states using the resistively detected nuclear-spin-lattice relaxation rate 1/T{sub 1}. Our measurements reveal a continuous change in 1/T{sub 1} for σ = 1 to 0, suggesting that the balanced density ν = 1 state also exhibits electron-spin fluctuations. Moreover, the value of 1/T{sub 1} in the back layer (the layer from which electrons are transferred to the front layer) increases at intermediate density imbalance states. This indicates that the low-energy electron-spin mode, similar to a mode observed in Skyrmion crystals, might extend across the two layers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2010

Reanalysis of the (J=5) state at 592 keV in {sup 180}Ta and its role in the {nu}-process nucleosynthesis of {sup 180}Ta in supernovae

We analyze the production and freeze-out of the isomer {sup 180}Ta{sup m} in the {nu}-process. We consider the influence of a possible low-lying intermediate (J=5) state at 592 keV using a transition width estimated from the measured half-life. This more realistic width is much smaller than the previous estimate. We find that the 592-keV state leads only to a small reduction of the residual isomer population ratio from the previous result; that is, considering this better estimate for the transition width, the isomer population ratio changes from R=0.39 to R=0.38, whereas previously it was estimated that this transition could reduce the ratio to R=0.18. This finding strengthens the evidence that {sup 138}La and {sup 180}Ta are coproduced by neutrino nucleosynthesis with an electron neutrino temperature of kT{approx_equal}4 MeV.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2010

Four-level atomic interferometer driven by shaped ultrafast laser pulses

We analyze the behavior of a four-state, two-path atomic interferometer driven by shaped ultrafast laser pulses. The laser pulses interact with atomic rubidium, exciting the atoms to the 5D state via two intermediate resonances (the 5P{sub 1/2} and 5P{sub 3/2}). The relative phase of the two paths can be modified by applying a varying spectral phase at the wavelength corresponding to one of the resonant transitions for each pathway. We trace out the behavior of the system from the simplest case of weak-field excitation with resonant fields to strong-field excitation with a broadband source. Our measurements and analysis reveal that while interference is observed for all field strengths and spectral widths, the character of the interference changes substantially.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2017

Transition metal-substituted lead halide perovskite absorbers

Here, lead halide perovskites have proven to be a versatile class of visible light absorbers that allow rapid access to the long minority carrier lifetimes and diffusion lengths desirable for traditional single-junction photovoltaics. We explore the extent to which the attractive features of these semiconductors may be extended to include an intermediate density of states for future application in multi-level solar energy conversion systems capable of exceeding the Shockley–Queisser limit. We computationally and experimentally explore the substitution of transition metals on the Pb site of MAPbX 3 (MA = methylammonium, X = Br or Cl) to achieve a tunable density of states within the parent gap. Computational screening identified both Fe- and Co-substituted MAPbBr 3 as promising absorbers with a mid-gap density of states, and the later films were synthesized via conventional solution-based processing techniques. First-principles density functional theory (DFT) calculations support the existence of mid-gap states upon Co incorporation and enhanced sub-gap absorption, which are consistent with UV-visible-NIR absorption spectroscopy. Strikingly, steady state and time-resolved PL studies reveal no sign of self-quenching for Co-substitution up to 25%, which suggest this class of materials to be a worthy candidate for future application in intermediate band photovoltaics.

36 MATERIALS SCIENCE↗