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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 1,711 records · Page 95
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Hierarchy of model Kohn–Sham potentials for orbital-dependent functionals: A practical alternative to the optimized effective potential method

We describe a method for constructing a hierarchy of model potentials approximating the functional derivative of a given orbital-dependent exchange-correlation functional with respect to electron density. Each model is derived by assuming a particular relationship between the self-consistent solutions of Kohn–Sham (KS) and generalized Kohn–Sham (GKS) equations for the same functional. In the KS scheme, the functional is differentiated with respect to density, in the GKS scheme—with respect to orbitals. The lowest-level approximation is the orbital-averaged effective potential (OAEP) built with the GKS orbitals. The second-level approximation, termed the orbital-consistent effective potential (OCEP), is based on the assumption that the KS and GKS orbitals are the same. It has the form of the OAEP plus a correction term. The highest-level approximation is the density-consistent effective potential (DCEP), derived under the assumption that the KS and GKS electron densities are equal. The analytic expression for a DCEP is the OCEP formula augmented with kinetic-energy-density-dependent terms. In the case of exact-exchange functional, the OAEP is the Slater potential, the OCEP is roughly equivalent to the localized Hartree–Fock approximation and related models, and the DCEP is practically indistinguishable from the true optimized effective potential for exact exchange. All three levels of the proposed hierarchy require solutions of the GKS equations as input and have the same affordable computational cost.

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

Predictions of an alternative pathway for grain-boundary driven twinning

The exceptional strength of nanoscale metallic grains is due to strain-accommodation mechanisms that are uncommon in their coarse-grained counterparts, such as deformation twinning. Using an $ab initio$ density functional theory-phase field dislocation dynamics model, we provide evidence of an unconventional kinetic pathway for twin formation in nano-sized crystals involving two grain boundaries. It corresponds to greater favorability because it accommodates strain yet removes debilitating backstresses. A simple map is presented to relate the associated kinetics of nucleation and propagation to intrinsic material defect formation energies.

36 MATERIALS SCIENCE↗
DOE OSTI2014

An alternative route for efficient optical indirect-gap excitation in Ge

We explored optical excitation pathways in the multivalley semiconductor Ge in an attempt to expedite selective electron injection into the indirect L-band-edge. An off-peak resonant excitation route was developed, which offers the pumping efficiency outperforming the phonon-assisted near-indirect-edge absorption by more than six orders of magnitude. The valley selectivity results from the intra-valley relaxation that separates electrons and holes in momentum space following excitation. Fortuitously, the widely used green laser, 532 nm, is found to be nearly ideally suited to the efficient L-valley-selective excitation in Ge. Such valley-specific pumping may help clarify the otherwise complicated electron dynamics involving intervalley processes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Alternative p-doped hole transport material for low operating voltage and high efficiency organic light-emitting diodes

We investigate the properties of N,N′-[(Diphenyl-N,N′-bis)9,9,-dimethyl-fluoren-2-yl]-benzidine (BF-DPB) as hole transport material (HTL) in organic light-emitting diodes (OLEDs) and compare BF-DPB to the commonly used HTLs N,N,N′,N′-tetrakis(4-methoxyphenyl)-benzidine (MeO-TPD), 2,2′,7,7′-tetrakis(N,N′-di-p-methylphenylamino)-9,9′-spirobifluorene (Spiro-TTB), and N,N′-di(naphtalene-1-yl)-N,N′-diphenylbenzidine (NPB). The influence of 2,2′-(perfluoronaphthalene-2,6-diylidene)dimalononitrile (F6-TCNNQ p-dopant) concentration in BF-DPB on the operation voltage and efficiency of red and green phosphorescent OLEDs is studied; best results are achieved at 4 wt. % doping. Without any light extraction structure, BF-DPB based red (green) OLEDs achieve a luminous efficacy of 35 .1 lm/W (74 .0 lm/W) at 1000 cd/m{sup 2} and reach a very high brightness of 10 000 cd/m{sup 2} at a very low voltage of 3.2 V (3.1 V). We attribute this exceptionally low driving voltage to the high ionization potential of BF-DPB which enables more efficient hole injection from BF-DPB to the adjacent electron blocking layer. The high efficiency and low driving voltage lead to a significantly lower luminous efficacy roll-off compared to the other compounds and render BF-DPB an excellent HTL material for highly efficient OLEDs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Tb{sub 2}O{sub 3} thin films: An alternative candidate for high-k dielectric applications

We are reporting the growth and structural, optical, and dielectric properties of Tb{sub 2}O{sub 3}, a relatively unexplored high-k dielectric material. A pulsed-laser deposition technique was used to grow Tb{sub 2}O{sub 3} thin-films on four different substrates: Si(100), SrTiO{sub 3}(100), LaAlO{sub 3}(100), and MgO(100). High-resolution X-ray diffraction and transmission electron microscopy results confirmed that film growth in an oxygen-rich (10{sup −1 }Torr) environment yields nearly single-crystal C-phase films, while a low-oxygen (10{sup −6 }Torr) environment growth results in the formation of monoclinic polycrystalline B-phase films. Optical transmission measurements showed that the bandgap of Tb{sub 2}O{sub 3} is direct in nature with a value of 2.8 eV and 3.4 eV for the cubic and monoclinic phases, respectively. By measuring the capacitance of test devices, quite high dielectric constants of 13.5 and 24.9 were obtained for the B- and C-phase Tb{sub 2}O{sub 3} films, respectively.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Tests of alternative quantum theories with neutrons

According to Bell’s theorem, every theory based on local realism is at variance with certain predictions of quantum mechanics. A theory that maintains realism but abandons reliance on locality, which has been proposed by Leggett, is incompatible with experimentally observable quantum correlations. In our experiment correlation measurements of spin-energy entangled single-neutrons violate a Leggett-type inequality by more than 7.6 standard deviations. The experimental data falsify the contextual realistic model and are fully in favor of quantum mechanics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Generalization of the Child-Langmuir law to the alternate extraction of positive and negative ions

Using a combined analytical and simulation approach, we investigate positive and negative ion extraction between two electrodes from an ion-ion plasma source. With a square voltage waveform applied to the electrodes, we obtain approximate analytical solutions for the time-averaged extracted current densities, which are given simply by: J{sub p}{sup ac}=[α−fL√((M{sub p})/(q{sub p}V{sub 0}) )]J{sub p}{sup dc}, and J{sub n}{sup ac}=[(1−α)−fL√((M{sub n})/(q{sub n}V{sub 0}) )]J{sub n}{sup dc}, where J{sup ac} is the time-averaged current density, α is the square waveform duty cycle, f is the frequency, L is the electrode gap length, M is the ion mass, q is the ion charge, V{sub 0} is the applied voltage amplitude, J{sup dc} is the dc extracted current density, and the subscripts p and n refer to positive and negative ions, respectively. In particular, if J{sup dc} is the dc space-charge limited current density, then these equations describe the square waveform generalization of the Child-Langmuir law.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Extreme and fatigue loads on wind turbines during thunderstorm downbursts: The influence of alternative turbulence models

Downburst winds are inherently transient and non-stationary by nature. Field records have confirmed the often very rapid variation in time of both mean wind speed and wind direction during a downburst. Turbulence characteristics in a downburst are also different from those in the neutral boundary layer. Studies have indicated that turbulence power spectra during a downburst can deviate significantly from more traditional spectra used for the neutral boundary layer. Estimated power spectra from downburst records indicate additional turbulence energy in the mid-frequency range and often they do not follow the −5/3 slope in the inertial subrange. In this study, three turbulence models that can be combined with a non-turbulent downburst wind field model are presented. The influence of these three models on extreme and fatigue loads for a 5-MW wind turbine is investigated first. Then, a parametric study on the longitudinal turbulence length scale, turbulence intensity, and turbulence vertical component in downburst turbulence modeling is carried out. The influence of these various turbulence-related parameters on loads on the 5-MW wind turbine is discussed.

Nguyen, Hieu Huy↗
DOE OSTI2015

Alternative RF coupling configurations for H{sup −} ion sources

RF heated sources for negative hydrogen ions both for fusion and accelerators require very high RF powers in order to achieve the required H{sup −} current what poses high demands on the RF generators and the RF circuit. Therefore it is highly desirable to improve the RF efficiency of the sources. This could be achieved by applying different RF coupling concepts than the currently used inductive coupling via a helical antenna, namely Helicon coupling or coupling via a planar ICP antenna enhanced with ferrites. In order to investigate the feasibility of these concepts, two small laboratory experiments have been set up. The PlanICE experiment, where the enhanced inductive coupling is going to be investigated, is currently under assembly. At the CHARLIE experiment systematic measurements concerning Helicon coupling in hydrogen and deuterium are carried out. The investigations show that a prominent feature of Helicon discharges occurs: the so-called low-field peak. This is a local improvement of the coupling efficiency at a magnetic field strength of a few mT which results in an increased electron density and dissociation degree. The full Helicon mode has not been achieved yet due to the limited available RF power and magnetic field strength but it might be sufficient for the application of the coupling concept to ion sources to operate the discharge in the low-field-peak region.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2015

Fragment-based {sup 13}C nuclear magnetic resonance chemical shift predictions in molecular crystals: An alternative to planewave methods

We assess the quality of fragment-based ab initio isotropic {sup 13}C chemical shift predictions for a collection of 25 molecular crystals with eight different density functionals. We explore the relative performance of cluster, two-body fragment, combined cluster/fragment, and the planewave gauge-including projector augmented wave (GIPAW) models relative to experiment. When electrostatic embedding is employed to capture many-body polarization effects, the simple and computationally inexpensive two-body fragment model predicts both isotropic {sup 13}C chemical shifts and the chemical shielding tensors as well as both cluster models and the GIPAW approach. Unlike the GIPAW approach, hybrid density functionals can be used readily in a fragment model, and all four hybrid functionals tested here (PBE0, B3LYP, B3PW91, and B97-2) predict chemical shifts in noticeably better agreement with experiment than the four generalized gradient approximation (GGA) functionals considered (PBE, OPBE, BLYP, and BP86). A set of recommended linear regression parameters for mapping between calculated chemical shieldings and observed chemical shifts are provided based on these benchmark calculations. Statistical cross-validation procedures are used to demonstrate the robustness of these fits.

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

Alcohol based-deep eutectic solvent (DES) as an alternative green additive to increase rotenone yield

Deep eutectic solvents (DESs) are basically molten salts that interact by forming hydrogen bonds between two added components at a ratio where eutectic point reaches a melting point lower than that of each individual component. Their remarkable physicochemical properties (similar to ionic liquids) with remarkable green properties, low cost and easy handling make them a growing interest in many fields of research. Therefore, the objective of pursuing this study is to analyze the potential of alcohol-based DES as an extraction medium for rotenone extraction from Derris elliptica roots. DES was prepared by a combination of choline chloride, ChCl and 1, 4-butanediol at a ratio of 1/5. The structure of elucidation of DES was analyzed using FTIR, {sup 1}H-NMR and {sup 13}C-NMR. Normal soaking extraction (NSE) method was carried out for 14 hours using seven different types of solvent systems of (1) acetone; (2) methanol; (3) acetonitrile; (4) DES; (5) DES + methanol; (6) DES + acetonitrile; and (7) [BMIM] OTf + acetone. Next, the yield of rotenone, % (w/w), and its concentration (mg/ml) in dried roots were quantitatively determined by means of RP-HPLC. The results showed that a binary solvent system of [BMIM] OTf + acetone and DES + acetonitrile was the best solvent system combination as compared to other solvent systems. It contributed to the highest rotenone content of 0.84 ± 0.05% (w/w) (1.09 ± 0.06 mg/ml) and 0.84 ± 0.02% (w/w) (1.03 ± 0.01 mg/ml) after 14 hours of exhaustive extraction time. In conclusion, a combination of the DES with a selective organic solvent has been proven to have a similar potential and efficiency as of ILs in extracting bioactive constituents in the phytochemical extraction process.

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

An alternative experimental approach to produce rare-earth-doped SiO{sub x} films

Rare-earth (RE) doped silicon-oxide (SiO{sub x}) films were prepared by sputtering a combined Si + RE{sub 2}O{sub 3} target with argon ions. The study comprised the neodymium (Nd) and samarium (Sm) rare-earth species and the Si + RE{sub 2}O{sub 3} targets were obtained by partially covering a solid disc of Si with area-defined thin layers of Nd{sub 2}O{sub 3} or Sm{sub 2}O{sub 3} powders. The films were investigated by energy-dispersive x-ray, Raman scattering, optical transmission, and photo-luminescence measurements. According to the experimental results, in the as-deposited form, the films were amorphous and presented RE and oxygen concentrations that scaled with the RE{sub 2}O{sub 3} target area. Additional compositional-structural changes were obtained by thermal annealing the films under a flow of oxygen. Within these changes, one can mention: increase of oxygen concentration, optical bandgap widening, partial Si crystallization, and the development of RE-related light emission. The main aspects associated to the production and structural-optical properties of the films, as determined either by the deposition conditions or by the annealing treatments, are presented and discussed in detail.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

An alternative derivation of ring-polymer molecular dynamics transition-state theory

In a previous article [T. J. H. Hele and S. C. Althorpe, J. Chem. Phys. 138, 084108 (2013)], we showed that the t → 0{sub +} limit of ring-polymer molecular dynamics (RPMD) rate-theory is also the t → 0{sub +} limit of a new type of quantum flux-side time-correlation function, in which the dividing surfaces are invariant to imaginary-time translation; in other words, that RPMD transition-state theory (RMPD-TST) is a t → 0{sub +} quantum transition-state theory (QTST). Recently, Jang and Voth [J. Chem. Phys. 144, 084110 (2016)] rederived this quantum t → 0{sub +} limit and claimed that it gives instead the centroid-density approximation. Here we show that the t → 0{sub +} limit derived by Jang and Voth is in fact RPMD-TST.

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

Optical properties of the atmospheric pressure helium plasma jet generated by alternative current (a.c.) power supply

In this work, an atmospheric pressure plasma jet (APPJ) was produced to generate cold flowing post-discharge plasma of pure helium gas. The main aim of this study was to generate cold flowing APPJ of pure helium gas and to determine how their optical emission spectrum change influences varying different flow rates. Lengths of early, middle, and late post-discharge plasma (jet) regions and their fluctuations were determined, respectively. Then, ignition condition dependence of the post-discharge plasma for flow rate was specified at a constant voltage. Spectroscopic studies of an atmospheric pressure plasma jet of helium were presented via analyzing OH, N{sub 2}, N{sub 2}{sup +}, oxygen, and helium intensities for various flow rates.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

An alternative realization of the exact non-Markovian stochastic Schrödinger equation

Based on the path integral approach, we derive a new realization of the exact non-Markovian stochastic Schrödinger equation (SSE). The main difference from the previous non-Markovian quantum state diffusion (NMQSD) method is that the complex Gaussian stochastic process used for the forward propagation of the wave function is correlated, which may be used to reduce the amplitude of the non-Markovian memory term at high temperatures. The new SSE is then written into the recently developed hierarchy of pure states scheme, in a form that is more closely related to the hierarchical equation of motion approach. Numerical simulations are then performed to demonstrate the efficiency of the new method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Alternative uses of a megavolt tandem accelerator for few-keV studies with ion-source SIMS monitoring

We increase the versatility of a tandem electrostatic accelerator by implementing simple modifications to the standard operation procedure. While keeping its ability to deliver MeV ion beams, we show that the experimental setup can (i) provide good quality ion beams in the few-keV energy range and (ii) be used to study ion-beam surface modification with simultaneous secondary ion mass spectrometry. This latter task is accomplished without using any chamber connected to the accelerator exit. We perform mass spectrometry of the few-keV anions produced in the ion source by measuring their neutral counterparts at the accelerator exit with energies up to 1.7 MeV. With an additional modification, a high-current few-keV regime is obtained, using the ion source as an irradiation chamber and the accelerator itself only as a mass spectrometer. As an example of application, we prepare a sample for the study of ion-beam assisted dewetting of a thin Au film on a Si substrate.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Ferromagnetic bond of Li{sub 10} cluster: An alternative approach in terms of effective ferromagnetic sites

In this work, a model to explain the unusual stability of atomic lithium clusters in their highest spin multiplicity is presented and used to describe the ferromagnetic bonding of high-spin Li{sub 10} and Li{sub 8} clusters. The model associates the (lack of-)fitness of Heisenberg Hamiltonian with the degree of (de-)localization of the valence electrons in the cluster. It is shown that a regular Heisenberg Hamiltonian with four coupling constants cannot fully explain the energy of the different spin states. However, a more simple model in which electrons are located not at the position of the nuclei but at the position of the attractors of the electron localization function succeeds in explaining the energy spectrum and, at the same time, explains the ferromagnetic bond found by Shaik using arguments of valence bond theory. In this way, two different points of view, one more often used in physics, the Heisenberg model, and the other in chemistry, valence bond, come to the same answer to explain those atypical bonds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗