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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Changes in seed water status as characterized by NMR in developing soybean seed grown under moisture stress conditions

Highlights: • In developing soybean seeds, moisture stress resulted in more proportion of water to bound state. • These changes are further corroborated by concomitant changes in seed metabolites. • Thus there exists a moisture stress and development stage dependence of seed tissue water status. - Abstract: Changes in water status of developing seeds of Soybean (Glycine max L. Merrill.) grown under different moisture stress conditions were characterized by proton nuclear magnetic resonance (NMR)- spin–spin relaxation time (T{sub 2}). A comparison of the seed development characteristics, composition and physical properties indicated that, characteristics like seed weight, seed number/ear, rate of seed filling increased with development stages but decreased with moisture stress conditions. The NMR- spin–spin relaxation (T{sub 2}) component like bound water increased with seed maturation (40–50%) but decreased with moisture stress conditions (30–40%). The changes in seed water status to increasing levels of moisture stress and seed maturity indicates that moisture stress resulted in more proportion of water to bound state and intermediate state and less proportion of water in free-state. These changes are further corroborated by significant changes in protein and starch contents in seeds under high moisture stress treatments. Thus seed water status during its development is not only affected by development processes but also by moisture stress conditions. This study strongly indicated a clear moisture stress and development stage dependence of seed tissue water status in developing soybean seeds.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

Critical role of intermediate electronic states for spin-flip processes in charge-transfer-type organic molecules with multiple donors and acceptors

Spin-flip in purely organic molecular systems is often described as a forbidden process; however, it is commonly observed and utilized to harvest triplet excitons in a wide variety of organic-material-based applications. Although the initial and final electronic states of the spin-flip between the lowest singlet and lowest triplet excited state are self-evident, the exact process and the role of intermediate states through which spin-flip occurs are still far from being comprehensively determined. Here, via experimental photo-physical investigations in solution combined with first-principles quantum-mechanical calculations, we show that efficient spin-flip in multi-donor-acceptor charge-transfer (CT)-type organic molecular systems involves the critical role of an intermediate triplet excited state that corresponds to a partial molecular structure of the system. Furthermore, our proposed mechanism unifies the understanding of the intersystem crossing mechanism in a wide variety of CT-type molecular systems, opening the way to greater control over the spin-flip rates.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Retention of intermediate polarization states in ferroelectric materials enabling memories for multi-bit data storage

A homogeneous ferroelectric single crystal exhibits only two remanent polarization states that are stable over time, whereas intermediate, or unsaturated, polarization states are thermodynamically instable. Commonly used ferroelectric materials however, are inhomogeneous polycrystalline thin films or ceramics. To investigate the stability of intermediate polarization states, formed upon incomplete, or partial, switching, we have systematically studied their retention in capacitors comprising two classic ferroelectric materials, viz. random copolymer of vinylidene fluoride with trifluoroethylene, P(VDF-TrFE), and Pb(Zr,Ti)O{sub 3}. Each experiment started from a discharged and electrically depolarized ferroelectric capacitor. Voltage pulses were applied to set the given polarization states. The retention was measured as a function of time at various temperatures. The intermediate polarization states are stable over time, up to the Curie temperature. We argue that the remarkable stability originates from the coexistence of effectively independent domains, with different values of polarization and coercive field. A domain growth model is derived quantitatively describing deterministic switching between the intermediate polarization states. We show that by using well-defined voltage pulses, the polarization can be set to any arbitrary value, allowing arithmetic programming. The feasibility of arithmetic programming along with the inherent stability of intermediate polarization states makes ferroelectric materials ideal candidates for multibit data storage.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1991

An approximate Riemann solver for hypervelocity flows

We describe an approximate Riemann solver for the computation of hypervelocity flows in which there are strong shocks and viscous interactions. The scheme has three stages, the first of which computes the intermediate states assuming isentropic waves. A second stage, based on the strong shock relations, may then be invoked if the pressure jump across either wave is large. The third stage interpolates the interface state from the two initial states and the intermediate states. The solver is used as part of a finite-volume code and is demonstrated on two test cases. The first is a high Mach number flow over a sphere while the second is a flow over a slender cone with an adiabatic boundary layer. In both cases the solver performs well.

Jacobs, Peter A.↗
NASA NTRS1992

Approximate Riemann solver for hypervelocity flows

We describe an approximate Riemann solver for the computation of hypervelocity flows in which there are strong shocks and viscous interactions. The scheme has three stages, the first of which computes the intermediate states assuming isentropic waves. A second stage, based on the strong shock relations, may then be invoked if the pressure jump across either wave is large. The third stage interpolates the interface state from the two initial states and the intermediate states. The solver is used as part of a finite-volume code and is demonstrated on two test cases. The first is a high Mach number flow over a sphere while the second is a flow over a flow over a slender cone with an adiabatic boundary layer. In both cases the solver performs well.

Jacobs, P. A.↗
DOE OSTI2013

EVIDENCE OF LIGHT-BENDING EFFECTS AND ITS IMPLICATION FOR SPECTRAL STATE TRANSITIONS

It has long been speculated that the nature of the hard X-ray corona may be an important second driver of black hole state transitions, in addition to the mass accretion rate through the disk. However, a clear physical picture of coronal changes has not yet emerged. We present results from a systematic analysis of Rossi X-Ray Timing Explorer observations of the stellar-mass black hole binary XTE J1650-500. All spectra with significant hard X-ray detections were fit using a self-consistent, relativistically blurred disk reflection model suited to high ionization regimes. Importantly, we find evidence that both the spectral and timing properties of black hole states may be partially driven by the height of the X-ray corona above the disk, and related changes in how gravitational light bending affects the corona-disk interaction. Specifically, the evolution of the power-law, thermal disk, and relativistically convolved reflection components in our spectral analysis indicates that: (1) the disk inner radius remains constant at r {sub in} =1.65 {+-} 0.08 GM/c {sup 2} (consistent with values found for the ISCO of XTE J1650-500 in other works) throughout the transition from the brighter phases of the low-hard state to the intermediate states (both the hard-intermediate and soft-intermediate), through to the soft state and back; (2) the ratio between the observed reflected X-ray flux and power-law continuum (the 'reflection fraction', R) increases sharply at the transition between the hard-intermediate and soft-intermediate states ('ballistic' jets are sometimes launched at this transition); (3) both the frequency and coherence of the high-frequency quasi-periodic oscillations observed in XTE J1650-500 increase with R. We discuss our results in terms of black hole states and the nature of black hole accretion flows across the mass scale.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2010

Ultrafast cascading theory of intersystem crossings in transition-metal complexes

We investigate the cascade decay mechanism for ultrafast intersystem crossing mediated by the spin-orbit coupling in transition-metal complexes. A quantum-mechanical description of the cascading process that occurs after photoexcitation is presented. The conditions for ultrafast cascading are given, which relate the energy difference between the levels in the cascading process to the electron-phonon self energy. These limitations aid in the determination of the cascade path. For Fe{sup 2+} spin-crossover complexes, this leads to the conclusion that the ultrafast decay primarily occurs in the manifold of antibonding metal-to-ligand charge-transfer states. We also give an interpretation why some intermediate states are bypassed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

Vibrational interference effects in x-ray emission of a model water dimer: Implications for the interpretation of the liquid spectrum

We apply the Kramers-Heisenberg formula to a model water dimer to discuss vibrational interference in the x-ray emission spectrum of the donor molecule for which the core-ionized potential energy surface is dissociative but bounded by the accepting molecule. A long core-hole lifetime leads to decay from Zundel-like, fully delocalized vibrational states in the intermediate potential without involvement of a specific dissociated component. Comparison is made to a model with an unbound intermediate state allowing dissociation to infinity which gives a sharp, fully dissociated feature, and a broad molecular peak at long core-hole life time. The implications of the vibrational interference effect on the liquid water spectrum are discussed and it is proposed that this mainly gives rise to an isotope-dependent asymmetrical broadening of the lone pair peak.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Strongly coupled intermediate electronic states in one-color two-photon single valence ionization of O 2

Here, we present an experimental and theoretical energy- and angle-resolved investigation on the non-dissociative photoionization dynamics of near-resonant, one-color, two-photon, single valence ionization of neutral O 2 molecules. Using 9.3 eV femtosecond pulses produced via high harmonic generation and a 3-D momentum imaging spectrometer, we detect the photoelectrons and O$^{+}_{2}$ cations produced from one-color, two-photon ionization in coincidence. The measured and calculated photoelectron angular distributions show agreement, which indicates that a superposition of two intermediate electronic states is dominantly involved and that wavepacket motion on those near-resonantly populated intermediate states does not play a significant role in the measured two-photon ionization dynamics. Here, we find greater utility in the diabatic representation compared to the adiabatic representation, where invoking a single valence-character diabat is sufficient to describe the underlying two-photon ionization mechanism.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Unfolding pathway of CotA-laccase and the role of copper on the prevention of refolding through aggregation of the unfolded state

Highlights: Black-Right-Pointing-Pointer CotA-laccase unfolds with an intermediate state. Black-Right-Pointing-Pointer Copper stabilizes the native and the intermediate state. Black-Right-Pointing-Pointer Copper binding to the unfolded state prevents refolding through protein aggregation. Black-Right-Pointing-Pointer Copper incorporation in CotA-laccase occurs as a later step during folding. -- Abstract: Copper is a redox-active metal and the main player in electron transfer reactions occurring in multicopper oxidases. The role of copper in the unfolding pathway and refolding of the multicopper oxidase CotA laccase in vitro was solved using double-jump stopped-flow experiments. Unfolding of apo- and holo-CotA was described as a three-state process with accumulation of an intermediate in between the native and unfolded state. Copper stabilizes the native holo-CotA but also the intermediate state showing that copper is still bound to this state. Also, copper binds to unfolded holo-CotA in a non-native coordination promoting CotA aggregation and preventing refolding to the native structure. These results gather information on unfolding/folding pathways of multicopper oxidases and show that copper incorporation in vivo should be a tight controlled process as copper binding to the unfolded state under native conditions promotes protein aggregation.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Structure transformation of Ti films deposited on SiC single crystal substrates

Highlights: • In this paper, an interesting intermediate state of the fcc-hcp transformation in Ti films was observed. • We figured this intermediate structure out by XRD and HRTEM. • The formation of this intermediate state and the mechanism of thickness-dependent fcc-hcp transformation were discussed. - Abstract: This paper reports the structure transformation of Ti films deposited on SiC(0001) single crystal substrates using DC magnetron sputtering. Film thickness, sputter power and temperature of deposition were changed to investigate structure transformation of Ti films. The structure characterization of Ti film was performed by means of X-Ray Diffraction (XRD) and High-Resolution Transmission Electron Microscope (HRTEM). The results showed that the Ti film grew epitaxially with a face centered cubic (fcc) structure even the thickness is up to about 50 nm. High temperature and low sputter power are propitious to the formation of fcc-Ti. An interesting intermediate state of the fcc-hcp transformation was observed. This intermediate structure could help us to understand the mechanism of thickness-dependent fcc-hcp transformation in Ti thin films.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Low rank approximation in simulations of quantum algorithms

Simulating quantum algorithms on classical computers is challenging when the system size, i.e., the number of qubits used in the quantum algorithm, is moderately large. However, some quantum algorithms and the corresponding quantum circuits can be simulated efficiently on a classical computer if the input quantum state is a low rank tensor and all intermediate states of the quantum algorithm can be represented or approximated by low rank tensors. Here, in this paper, we examine the possibility of simulating a few quantum algorithms by using low-rank canonical polyadic (CP) decomposition to represent the input and all intermediate states of these algorithms. Two rank reduction algorithms are used to enable efficient simulation. We show that some of the algorithms preserve the low rank structure of the input state and can thus be efficiently simulated on a classical computer. However, the rank of the intermediate states in other quantum algorithms can increase rapidly, making efficient simulation more difficult. To some extent, such difficulty reflects the advantage or superiority of a quantum computer over a classical computer. As a result, understanding the low rank structure of a quantum algorithm allows us to identify algorithms that can benefit significantly from quantum computers.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Effect of doping on room temperature carrier escape mechanisms in InAs/GaAs quantum dot p-i-n junction photovoltaic cells

We investigate the effect of doping on the mechanisms of carrier escape from intermediate states in delta-doped InAs/GaAs intermediate band solar cells. The intermediate states arise from InAs quantum dots embedded in a GaAs p-i-n junction cell. We find that doping the sample increases the number of excited-state carriers participating in a cycle of trapping and carrier escape via thermal, optical, and tunneling mechanisms. However, we find that the efficiency of the optically-driven carrier escape mechanism is independent of doping and remains small.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Light-front representation of chiral dynamics with Δ isobar and large-N c relations

Transverse densities describe the spatial distribution of electromagnetic current in the nucleon at fixed light-front time. At peripheral distances b = O(M π –1 ) the densities are governed by chiral dynamics and can be calculated model-independently using chiral effective field theory (EFT). Recent work has shown that the EFT results can be represented in first-quantized form, as overlap integrals of chiral light-front wave functions describing the transition of the nucleon to soft-pion-nucleon intermediate states, resulting in a quantum-mechanical picture of the peripheral transverse densities. We now extend this representation to include intermediate states with Δ isobars and implement relations based on the large-N c limit of QCD. We derive the wave function overlap formulas for the Δ contributions to the peripheral transverse densities by way of a three-dimensional reduction of relativistic chiral EFT expressions. Our procedure effectively maintains rotational invariance and avoids the ambiguities with higher-spin particles in the light-front time-ordered approach. We study the interplay of πN and πΔ intermediate states in the quantum-mechanical picture of the densities in a transversely polarized nucleon. We show that the correct N c -scaling of the charge and magnetization densities emerges as the result of the particular combination of currents generated by intermediate states with degenerate N and Δ. The off-shell behavior of the chiral EFT is summarized in contact terms and can be studied easily. As a result, the methods developed here can be applied to other peripheral densities and to moments of the nucleon's generalized parton distributions.

1/N expansion↗
DOE OSTI2018

Intermediate-valence state of the Sm and Eu in SmB 6 and EuCu 2 Si 2 : neutron spectroscopy data and analysis

For this study, magnetic neutron scattering data for Sm (SmB 6 , Sm(Y)S) and Eu (EuCu 2 Si 2 - x Ge x ) intermediate-valence compounds have been analysed in terms of a generalized model of the intermediate-radius exciton. Special attention is paid to the correlation between the average ion's valence and parameters of the low-energy excitation in the neutron spectra, such as the resonance mode, including its magnetic form factor. Along with specific features of the formation of the intermediate-valence state for Sm and Eu ions, common physical mechanisms have been revealed for systems based on these elements from the middle of the rare-earth series. A consistent description of the existing experimental data has been obtained by using the concept of a loosely bound hole for the Eu f-electron shell in the intermediate-valence state, in analogy with the previously established loosely bound electron model for the Sm ion.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

The design of double electrostatic-lens optics for resonance enhanced multiphoton ionization and photoelectron imaging experiments

Compared to single ion/electron-optics for velocity-map imaging, a double-focusing lens assembly designed not only allows for mapping velocity imaging of photoelectrons but also allows for investigating the vibrational structure of the intermediate states of neutral species in resonance enhanced multiphoton ionization (REMPI) spectra. In this presentation, in order to record REMPI and photoelectron spectra separately, we have constructed a compact photoelectron velocity-map imaging (VMI) apparatus combined with an opposite linear Wiley-Mclaren time-of-flight mass spectrometer (TOFMS). A mass resolution (m/Δm) of ∼1300 for TOFMS and electron energy resolution (ΔE/E) of 2.4% for VMI have been achieved upon three-photon ionization of Xe atom at 258.00 nm laser wavelength. As a benchmark, in combination of one-color (1 + 1) REMPI and photoelectron imaging of benzene via 6{sup 1} and 6{sup 1}1{sup 1} vibronic levels in the S{sub 1} state, the vibrational structures of the cation and photoelectron angular anisotropy are unraveled. In addition, two-color (1 + 1′) REMPI and photoelectron imaging of aniline was used to complete the accurate measurement of ionization potential (62 271 ± 3 cm{sup −1}). The results suggest that the apparatus is a powerful tool for studying photoionization dynamics in the photoelectron imaging using vibrational-state selected excitation to the intermediate states of neutrals based on REMPI technique.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2011

The {sup 150}Nd({sup 3}He,t) and {sup 150}Sm(t,{sup 3}He) reactions with applications to {beta}{beta} decay of {sup 150}Nd

The {sup 150}Nd({sup 3}He,t) reaction at 140 MeV/u and {sup 150}Sm(t,{sup 3}He) reaction at 115 MeV/u were measured, populating excited states in {sup 150}Pm. The transitions studied populate intermediate states of importance for the (neutrinoless) {beta}{beta} decay of {sup 150}Nd to {sup 150}Sm. Monopole and dipole contributions to the measured excitation-energy spectra were extracted by using multipole decomposition analyses. The experimental results were compared with theoretical calculations obtained within the framework of the quasiparticle random-phase approximation, which is one of the main methods employed for estimating the half-life of the neutrinoless {beta}{beta} decay (0{nu}{beta}{beta}) of {sup 150}Nd. The present results thus provide useful information on the neutrino responses for evaluating the 0{nu}{beta}{beta} and 2{nu}{beta}{beta} matrix elements. The 2{nu}{beta}{beta} matrix element calculated from the Gamow-Teller transitions through the lowest 1{sup +} state in the intermediate nucleus is maximally about half that deduced from the half-life measured in 2{nu}{beta}{beta} direct counting experiments, and at least several transitions through 1{sup +} intermediate states in {sup 150}Pm are required to explain the 2{nu}{beta}{beta} half-life. Because Gamow-Teller transitions in the {sup 150}Sm(t,{sup 3}He) experiment are strongly Pauli blocked, the extraction of Gamow-Teller strengths was complicated by the excitation of the 2({h_bar}/2{pi}){omega}, {Delta}L=0, {Delta}S=1 isovector spin-flip giant monopole resonance (IVSGMR). However, the near absence of Gamow-Teller transition strength made it possible to cleanly identify this resonance, and the strength observed is consistent with the full exhaustion of the non-energy-weighted sum rule for the IVSGMR.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

Nanoscale view of assisted ion transport across the liquid–liquid interface

During solvent extraction, amphiphilic extractants assist the transport of metal ions across the liquid–liquid interface between an aqueous ionic solution and an organic solvent. Investigations of the role of the interface in ion transport challenge our ability to probe fast molecular processes at liquid–liquid interfaces on nanometer-length scales. Recent development of a thermal switch for solvent extraction has addressed this challenge, which has led to the characterization by X-ray surface scattering of interfacial intermediate states in the extraction process. Here, we review and extend these earlier results. We find that trivalent rare earth ions, Y(III) and Er(III), combine with bis(hexadecyl) phosphoric acid (DHDP) extractants to form inverted bilayer structures at the interface; these appear to be condensed phases of small ion–extractant complexes. The stability of this unconventional interfacial structure is verified by molecular dynamics simulations. The ion–extractant complexes at the interface are an intermediate state in the extraction process, characterizing the moment at which ions have been transported across the aqueous–organic interface, but have not yet been dispersed in the organic phase. In contrast, divalent Sr(II) forms an ion–extractant complex with DHDP that leaves it exposed to the water phase; this result implies that a second process that transports Sr(II) across the interface has yet to be observed. Calculations demonstrate that the budding of reverse micelles formed from interfacial Sr(II) ion–extractant complexes could transport Sr(II) across the interface. Our results suggest a connection between the observed interfacial structures and the extraction mechanism, which ultimately affects the extraction selectivity and kinetics.

Liang, Zhu↗