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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 1,243 records · Page 69
All sourcesNASA NTRSDOE OSTI
DOE OSTI2012

On physical interpretation of two dimensional time-correlations regarding time delay velocities and eddy shaping

Time delay estimation (TDE) techniques are frequently used to estimate the flow velocity from fluctuating measurements. Tilted structures carried by the flow lead to misinterpretation of the time delays in terms of velocity direction and amplitude. It affects TDE measurements from probes, and is also intrinsically important for beam emission spectroscopy and gas puff imaging measurements. Local eddy shapes estimated from 2D fluctuating field are necessary to gain a more accurate flow estimate from TDE, as illustrated by Langmuir probe array measurements. A least square regression approach is proposed to estimate both flow field and shaping parameters. The technique is applied to a test case built from numerical simulation of interchange fluctuations. The local eddy shape does not only provide corrections for the velocity field but also quantitative information about the statistical interaction mechanisms between local eddies and E Multiplication-Sign B flow shear. The technique is then tested on gaz puff imaging data collected at the edge of EAST tokamak plasmas. It is shown that poloidal asymmetries of the fluctuation fields-velocity and eddy shape-are consistent at least qualitatively with a ballooning type of turbulence immersed in a radially sheared equilibrium flow.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

Quantitative interpretation of the transition voltages in gold-poly(phenylene) thiol-gold molecular junctions

The transition voltage of three different asymmetric Au/poly(phenylene) thiol/Au molecular junctions in which the central molecule is either benzene thiol, biphenyl thiol, or terphenyl thiol is investigated by first-principles quantum transport simulations. For all the junctions, the calculated transition voltage at positive polarity is in quantitative agreement with the experimental values and shows weak dependence on alterations of the Au-phenyl contact. When compared to the strong coupling at the Au-S contact, which dominates the alignment of various molecular orbitals with respect to the electrode Fermi level, the coupling at the Au-phenyl contact produces only a weak perturbation. Therefore, variations of the Au-phenyl contact can only have a minor influence on the transition voltage. These findings not only provide an explanation to the uniformity in the transition voltages found for π-conjugated molecules measured with different experimental methods, but also demonstrate the advantage of transition voltage spectroscopy as a tool for determining the positions of molecular levels in molecular devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Interpretation of time-of-flight distributions for neutral particles under pulsed laser evaporation using direct Monte Carlo simulation

A theoretical study of the time-of-flight (TOF) distributions under pulsed laser evaporation in vacuum has been performed. A database of TOF distributions has been calculated by the direct simulation Monte Carlo (DSMC) method. It is shown that describing experimental TOF signals through the use of the calculated TOF database combined with a simple analysis of evaporation allows determining the irradiated surface temperature and the rate of evaporation. Analysis of experimental TOF distributions under laser ablation of niobium, copper, and graphite has been performed, with the evaluated surface temperature being well agreed with results of the thermal model calculations. General empirical dependences are proposed, which allow indentifying the regime of the laser induced thermal ablation from the TOF distributions for neutral particles without invoking the DSMC-calculated database.

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

A physical interpretation of impedance at conducting polymer/electrolyte junctions

We monitor the process of dedoping in a planar junction between an electrolyte and a conducting polymer using electrochemical impedance spectroscopy performed during moving front measurements. The impedance spectra are consistent with an equivalent circuit of a time varying resistor in parallel with a capacitor. We show that the resistor corresponds to ion transport in the dedoped region of the film, and can be quantitatively described using ion density and drift mobility obtained from the moving front measurements. The capacitor, on the other hand, does not depend on time and is associated with charge separation at the moving front. This work offers a physical description of the impedance of conducting polymer/electrolyte interfaces based on materials parameters.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Interpretation of thermoelectric properties of Cu substituted LaCoO{sub 3} ceramics

The thermoelectric properties of LaCo{sub 1−x}Cu{sub x}O{sub 3−δ} is theoretically analyzed, it is observed that thermoelectric figure of merit ZT (=S{sup 2}σT/κ) is maximized by Cu substitution in LaCoO{sub 3} Ceramics at x=0.15. The lattice thermal conductivity and thermoelectric power were estimated by the scattering of phonons with defects, grain boundaries, electrons and phonons to evaluate the thermoelectric properties. We found that Cu substitution increase the phonon scattering with grain boundaries and defects which significantly increase the thermoelectric power and decrease the thermal conductivity. The present numerical analysis will help in designing more efficient thermoelectric materials.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Critical interpretation of CH– and OH– stretching regions for infrared spectra of methanol clusters (CH{sub 3}OH){sub n} (n = 2–5) using self-consistent-charge density functional tight-binding molecular dynamics simulations

Vibrational infrared (IR) spectra of gas-phase O–H⋅⋅⋅O methanol clusters up to pentamer are simulated using self-consistent-charge density functional tight-binding method using two distinct methodologies: standard normal mode analysis and Fourier transform of the dipole time-correlation function. The twofold simulations aim at the direct critical assignment of the C–H stretching region of the recently recorded experimental spectra [H.-L. Han, C. Camacho, H. A. Witek, and Y.-P. Lee, J. Chem. Phys. 134, 144309 (2011)]. Both approaches confirm the previous assignment (ibid.) of the C–H stretching bands based on the B3LYP/ANO1 harmonic frequencies, showing that ν{sub 3}, ν{sub 9}, and ν{sub 2} C–H stretching modes of the proton-accepting (PA) and proton-donating (PD) methanol monomers experience only small splittings upon the cluster formation. This finding is in sharp discord with the assignment based on anharmonic B3LYP/VPT2/ANO1 vibrational frequencies (ibid.), suggesting that some procedural faults, likely related to the breakdown of the perturbational vibrational treatment, led the anharmonic calculations astray. The IR spectra based on the Fourier transform of the dipole time-correlation function include new, previously unaccounted for physical factors such as non-zero temperature of the system and large amplitude motions of the clusters. The elevation of temperature results in a considerable non-homogeneous broadening of the observed IR signals, while the presence of large-amplitude motions (methyl group rotations and PA-PD flipping), somewhat surprisingly, does not introduce any new features in the spectrum.

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

Physical interpretation of Jeans instability in quantum plasmas

In this paper, we use the quantum hydrodynamics and its hydrostatic limit to investigate the newly posed problem of Jeans instability in quantum plasmas from a different point of view in connection with the well-known Chandrasekhar mass-limit on highly collapsed degenerate stellar configurations. It is shown that the hydrodynamic stability of a spherically symmetric uniform quantum plasma with a given fixed mass is achieved by increase in its mass-density or decrease in the radius under the action of gravity. It is also remarked that for masses beyond the limiting Jeans-mass, the plasma becomes completely unstable and the gravitational collapse would proceed forever. This limiting mass is found to depend strongly on the composition of the quantum plasma and the atomic-number of the constituent ions, where it is observed that heavier elements rather destabilize the quantum plasma hydrodynamically. It is also shown that the Chandrasekhar mass-limit for white dwarf stars can be directly obtained from the hydrostatic limit of our model.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Communication: Coupled-cluster interpretation of the photoelectron spectrum of Au{sub 3}{sup −}

We use the scalar relativistic ionized equation-of-motion coupled-cluster approaches, correlating valence and semi-core electrons and including up to 3-hole-2-particle terms in the ionizing operator, to investigate the photoelectron spectrum of Au{sub 3}{sup −}. We provide an accurate assignment of peaks and shoulders in the experimental photoelectron spectrum of Au{sub 3}{sup −} for the first time.

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

In-situ microscale through-silicon via strain measurements by synchrotron x-ray microdiffraction exploring the physics behind data interpretation

In-situ microscale thermomechanical strain measurements have been performed in combination with synchrotron x-ray microdiffraction to understand the fundamental cause of failures in microelectronics devices with through-silicon vias. The physics behind the raster scan and data analysis of the measured strain distribution maps is explored utilizing the energies of indexed reflections from the measured data and applying them for beam intensity analysis and effective penetration depth determination. Moreover, a statistical analysis is performed for the beam intensity and strain distributions along the beam penetration path to account for the factors affecting peak search and strain refinement procedure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Theoretical interpretation of the electron mobility behavior in InAs nanowires

This work studies the electron mobility in InAs nanowires (NWs), by solving the Boltzmann Transport Equation under the Momentum Relaxation Time approximation. The numerical solver takes into account the contribution of the main scattering mechanisms present in III-V compound semiconductors. It is validated against experimental field effect-mobility results, showing a very good agreement. The mobility dependence on the nanowire diameter and carrier density is analyzed. It is found that surface roughness and polar optical phonons are the scattering mechanisms that mainly limit the mobility behavior. Finally, we explain the origin of the oscillations observed in the mobility of small NWs at high electric fields.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

Single photon simultaneous K-shell ionization and K-shell excitation. I. Theoretical model applied to the interpretation of experimental results on H{sub 2}O

We present in detail a theoretical model that provides absolute cross sections for simultaneous core-ionization core-excitation (K{sup −2}V ) and compare its predictions with experimental results obtained on the water molecule after photoionization by synchrotron radiation. Two resonances of different symmetries are assigned in the main K{sup −2}V peak and comparable contributions from monopolar (direct shake-up) and dipolar (conjugate shake-up) core-valence excitations are identified. The main peak is observed with a much greater width than the total experimental resolution. This broadening is the signature of nuclear dynamics.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

Interpreting the nonlinear dielectric response of glass-formers in terms of the coupling model

Nonlinear dielectric measurements at high electric fields of glass-forming glycerol and propylene carbonate initially were carried out to elucidate the dynamic heterogeneous nature of the structural α-relaxation. Recently, the measurements were extended to sufficiently high frequencies to investigate the nonlinear dielectric response of faster processes including the so-called excess wing (EW), appearing as a second power law at high frequencies in the loss spectra of many glass formers without a resolved secondary relaxation. While a strong increase of dielectric constant and loss is found in the nonlinear dielectric response of the α-relaxation, there is a lack of significant change in the EW. A surprise to the experimentalists finding it, this difference in the nonlinear dielectric properties between the EW and the α-relaxation is explained in the framework of the coupling model by identifying the EW investigated with the nearly constant loss (NCL) of caged molecules, originating from the anharmonicity of the intermolecular potential. The NCL is terminated at longer times (lower frequencies) by the onset of the primitive relaxation, which is followed sequentially by relaxation processes involving increasing number of molecules until the terminal Kohlrausch α-relaxation is reached. These intermediate faster relaxations, combined to form the so-called Johari-Goldstein (JG) β-relaxation, are spatially and dynamically heterogeneous, and hence exhibit nonlinear dielectric effects, as found in glycerol and propylene carbonate, where the JG β-relaxation is not resolved and in D-sorbitol where it is resolved. Like the linear susceptibility, χ{sub 1}(f), the frequency dispersion of the third-order dielectric susceptibility, χ{sub 3}(f), was found to depend primarily on the α-relaxation time, and independent of temperature T and pressure P. I show this property of the frequency dispersions of χ{sub 1}(f) and χ{sub 3}(f) is the characteristic of the many-body relaxation dynamics of interacting systems which are governed solely by the intermolecular potential, and thermodynamic condition plays no role in this respect. Although linked to χ{sub 3}(f), dynamic heterogeneity is one of the parallel consequences of the many-body dynamics, and it should not be considered as the principal control parameter for the other dynamic properties of glassforming systems. Results same as χ{sub 3}(f) at elevated pressures had been obtained before by molecular dynamics simulations from the four-points correlation function and the intermediate scattering function. Naturally all properties obtained from the computer experiment, including dynamics heterogeneity, frequency dispersion, the relation between the α- and JG β-relaxation, and the breakdown of the Stokes-Einstein relation, are parallel consequences of the many-body relaxation dynamics governed by the intermolecular potential.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Interpretation of thermal conductivity in LaFeAsO at low temperatures

Thermal conductivity κ(T) of LaFeAsO is theoretically investigated below the spin density wave (SDW) anomaly. The lattice contribution to the thermal conductivity (κ{sub ph}) is discussed within the Debye-type relaxation rate approximation in terms of the acoustic phonon frequency and relaxation time below 150 K. The theory is formulated when heat transfer is limited by the scattering of phonons from defects, grain boundaries, charge carriers, and phonons. The lattice thermal conductivity dominates in LaFeAsO and is an artifact of strong phonon-impurity and -phonon scattering mechanism. Our result indicates that the maximum contribution comes from phonon scatters and various thermal scattering mechanisms provide a reasonable explanation for maximum appeared in κ (T)

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Interpretation of optical conductivity of zinc oxide nanowires

The frequency dependent optical response of Zinc Oxide (ZnO) nanowires is theoretically analyzed within the two component schemes: one is the motion of coherent Drude electrons within the ZnO nanowire and the other is incoherent motion of electrons from one nanowire to other. The model has only one free parameter, the relaxation rate. The frequency dependent relaxation rates are expressed in terms of memory functions. The coherent Drude carriers form a sharp peak at zero frequency and a long tail at higher frequencies, i.e. in the infrared region. However, the hopping of carriers from one nanowire to other (incoherent motion of electrons) yields a peak value in the optical conductivity around mid infrared region. It is found that both the Drude and hopping carriers will contribute to the optical process of conduction in ZnO nanowire.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Observation and interpretation of energy efficient, diffuse direct current glow discharge at atmospheric pressure

A diffuse direct-current glow discharge was realized with low energy consumption and high energy utilization efficiency at atmospheric pressure. The formation of diffuse discharge was demonstrated by examining and comparing the electrical properties and optical emissions of plasmas. In combination with theoretical derivation and calculation, we draw guidelines that appearance of nitrogen ions at low electron density is crucial to enhance the ambipolar diffusion for the expansion of discharge channel and the increasing ambipolar diffusion near the cathode plays a key role in the onset of diffuse discharge. An individual-discharge-channel expansion model is proposed to explain the diffuse discharge formation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

A new interpretation for performance improvement of high-efficiency vertical blue light-emitting diodes by InGaN/GaN superlattices

The effect of InGaN/GaN superlattices (SLs) on quantum efficiency and forward voltage of vertical blue InGaN/GaN multiple quantum well (MQW) light-emitting diodes (LED) grown on Si substrate has been experimentally and theoretically investigated. We have prepared two LED samples, in which the 30 and 45 periods of SLs are inserted between MQW active layers and n-GaN layer, respectively. Electroluminescence measurement shows that the LED with 45 periods of SLs has higher quantum efficiency but lower forward voltage. It is observed that V-shaped pits grow up in size with an increase in SLs period number by means of scan transmission electron microscope and secondary ion mass spectrometry. Further numerical simulations confirm that the performance improvement of LED by SLs is mainly ascribed to enhancing hole injection from the V-shaped pits.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Interpreting plasmonic response of epitaxial Ag/Si(100) island ensembles

Associating features in the experimentally measured optical response of epitaxial Ag islands grown on Si(100) with the localized surface plasmon resonances (LSPRs) hosted by the Ag islands is challenging due to the variation of the Si dielectric function over the energy range under consideration. However, it is possible to conclusively identify features in the experimental spectra with LSPR modes oscillating both parallel and perpendicular to the epitaxial interface by simulating the optical response. The Abeles matrix method is used to describe the composite layered system and the Ag islands are modeled using the thin island film model developed by Bedeaux and Vlieger. By incorporating island morphology parameters determined by quantitative analysis of electron micrographs, the simulation faithfully reproduces the main features of the experimental spectra. Individually zeroing the dipoles associated with the LSPR modes enables conclusive identification of their contribution to the optical response of the composite system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗