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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 1,297 records · Page 72
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Temporal change in the electromechanical properties of dielectric elastomer minimum energy structures

Dielectric elastomer minimum energy structures (DEMES) are soft electronic transducers and energy harvesters with potential for consumer goods. The temporal change in their electromechanical properties is of major importance for engineering tasks. Therefore, we study acrylic DEMES by impedance spectroscopy and by optical methods for a total time period of approx. 4.5 months. We apply either compliant electrodes from carbon black particles only or fluid electrodes from a mixture of carbon black particles and silicone oil. From the measurement data, the equivalent series capacitances and resistances as well as the bending angles of the transducers are obtained. We find that the equivalent series capacitances change in average between −12 %/1000 h and −4.0 %/1000 h, while the bending angles decrease linearly with slopes ranging from −15 %/1000 h to −7 %/1000 h. Transducers with high initial bending angles and electrodes from carbon black particles show the smallest changes of the electromechanical characteristics. The capacitances decrease faster for DEMES with fluid electrodes. Some DEMES of this type reveal huge and unpredictable fluctuations of the resistances over time due to the ageing of the contacts. Design guidelines for DEMES follow directly from the observed transient changes of their electromechanical performance.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Kinetic model for electric-field induced point defect redistribution near semiconductor surfaces

The spatial distribution of point defects near semiconductor surfaces affects the efficiency of devices. Near-surface band bending generates electric fields that influence the spatial redistribution of charged mobile defects that exchange infrequently with the lattice, as recently demonstrated for pile-up of isotopic oxygen near rutile TiO{sub 2} (110). The present work derives a mathematical model to describe such redistribution and establishes its temporal dependence on defect injection rate and band bending. The model shows that band bending of only a few meV induces significant redistribution, and that the direction of the electric field governs formation of either a valley or a pile-up.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Nonlinear space charge dynamics in mixed ionic-electronic conductors: Resistive switching and ferroelectric-like hysteresis of electromechanical response

We performed self-consistent modelling of nonlinear electrotransport and electromechanical response of thin films of mixed ionic-electronic conductors (MIEC) allowing for steric effects of mobile charged defects (ions, protons, or vacancies), electron degeneration, and Vegard stresses. We establish correlations between the features of the nonlinear space-charge dynamics, current-voltage, and bending-voltage curves for different types of the film electrodes. A pronounced ferroelectric-like hysteresis of the bending-voltage loops and current maxima on the double hysteresis current-voltage loops appear for the electron-transport electrodes. The double hysteresis loop with pronounced humps indicates a memristor-type resistive switching. The switching occurs due to the strong nonlinear coupling between the electronic and ionic subsystems. A sharp meta-stable maximum of the electron density appears near one open electrode and moves to another one during the periodic change of applied voltage. Our results can explain the nonlinear nature and correlation of electrical and mechanical memory effects in thin MIEC films. The analytical expression proving that the electrically induced bending of MIEC films can be detected by interferometric methods is derived.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Single-field slice-imaging with a movable repeller: Photodissociation of N{sub 2}O from a hot nozzle

We present a new photo-fragment imaging spectrometer, which employs a movable repeller in a single field imaging geometry. This innovation offers two principal advantages. First, the optimal fields for velocity mapping can easily be achieved even using a large molecular beam diameter (5 mm); the velocity resolution (better than 1%) is sufficient to easily resolve photo-electron recoil in (2 + 1) resonant enhanced multiphoton ionization of N{sub 2} photoproducts from N{sub 2}O or from molecular beam cooled N{sub 2}. Second, rapid changes between spatial imaging, velocity mapping, and slice imaging are straightforward. We demonstrate this technique's utility in a re-investigation of the photodissociation of N{sub 2}O. Using a hot nozzle, we observe slice images that strongly depend on nozzle temperature. Our data indicate that in our hot nozzle expansion, only pure bending vibrations – (0, v{sub 2}, 0) – are populated, as vibrational excitation in pure stretching or bend-stretch combination modes are quenched via collisional near-resonant V-V energy transfer to the nearly degenerate bending states. We derive vibrationally state resolved absolute absorption cross-sections for (0, v{sub 2} ≤ 7, 0). These results agree well with previous work at lower values of v{sub 2}, both experimental and theoretical. The dissociation energy of N{sub 2}O with respect to the O({sup 1}D) + N{sub 2} + Σ{sup +}{sub g} asymptote was determined to be 3.65 ± 0.02 eV.

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

Phonon scattering in graphene over substrate steps

We calculate the effect on phonon transport of substrate-induced bends in graphene. We consider bending induced by an abrupt kink in the substrate, and provide results for different step-heights and substrate interaction strengths. We find that individual substrate steps reduce thermal conductance in the range between 5% and 47%. We also consider the transmission across linear kinks formed by adsorption of atomic hydrogen at the bends and find that individual kinks suppress thermal conduction substantially, especially at high temperatures. Our analysis show that substrate irregularities can be detrimental for thermal conduction even for small step heights.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Measurement of the electrostatic edge effect in wurtzite GaN nanowires

The electrostatic effect of the hexagonal corner on the electronic structure in wurtzite GaN nanowires (NWs) was directly measured using Kelvin probe force microscopy (KPFM). By correlating electrostatic simulations with the measured potential difference between the nanowire face and the hexagonal vertices, the surface state concentration and band bending of GaN NWs were estimated. The surface band bending is important for an efficient design of high electron mobility transistors and for opto-electronic devices based on GaN NWs. This methodology provides a way to extract NW parameters without making assumptions concerning the electron affinity. We are taking advantage of electrostatic modeling and the high precision that KPFM offers to circumvent a major source of uncertainty in determining the surface band bending.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Toward spectroscopically accurate global ab initio potential energy surface for the acetylene-vinylidene isomerization

A new full-dimensional global potential energy surface (PES) for the acetylene-vinylidene isomerization on the ground (S{sub 0}) electronic state has been constructed by fitting ∼37 000 high-level ab initio points using the permutation invariant polynomial-neural network method with a root mean square error of 9.54 cm{sup −1}. The geometries and harmonic vibrational frequencies of acetylene, vinylidene, and all other stationary points (two distinct transition states and one secondary minimum in between) have been determined on this PES. Furthermore, acetylene vibrational energy levels have been calculated using the Lanczos algorithm with an exact (J = 0) Hamiltonian. The vibrational energies up to 12 700 cm{sup −1} above the zero-point energy are in excellent agreement with the experimentally derived effective Hamiltonians, suggesting that the PES is approaching spectroscopic accuracy. In addition, analyses of the wavefunctions confirm the experimentally observed emergence of the local bending and counter-rotational modes in the highly excited bending vibrational states. The reproduction of the experimentally derived effective Hamiltonians for highly excited bending states signals the coming of age for the ab initio based PES, which can now be trusted for studying the isomerization reaction.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Origin of the 900 cm{sup −1} broad double-hump OH vibrational feature of strongly hydrogen-bonded carboxylic acids

Medium and strong hydrogen bonds are common in biological systems. Here, they provide structural support and can act as proton transfer relays to drive electron and/or energy transfer. Infrared spectroscopy is a sensitive probe of molecular structure and hydrogen bond strength but strongly hydrogen-bonded structures often exhibit very broad and complex vibrational bands. As an example, strong hydrogen bonds between carboxylic acids and nitrogen-containing aromatic bases commonly display a 900 cm{sup −1} broad feature with a remarkable double-hump structure. Although previous studies have assigned this feature to the OH, the exact origin of the shape and width of this unusual feature is not well understood. In this study, we present ab initio calculations of the contributions of the OH stretch and bend vibrational modes to the vibrational spectrum of strongly hydrogen-bonded heterodimers of carboxylic acids and nitrogen-containing aromatic bases, taking the 7-azaindole—acetic acid and pyridine—acetic acid dimers as examples. Our calculations take into account coupling between the OH stretch and bend modes as well as how both of these modes are affected by lower frequency dimer stretch modes, which modulate the distance between the monomers. Our calculations reproduce the broadness and the double-hump structure of the OH vibrational feature. Where the spectral broadness is primarily caused by the dimer stretch modes strongly modulating the frequency of the OH stretch mode, the double-hump structure results from a Fermi resonance between the out of the plane OH bend and the OH stretch modes.

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

Evolution of interfacial Fermi level in In{sub 0.53}Ga{sub 0.47}As/high-κ/TiN gate stacks

The net charge state was probed of metal-oxide-semiconductor gate stacks consisting of In{sub 0.53}Ga{sub 0.47}As /high-κ dielectric/5 nm TiN, for both Al{sub 2}O{sub 3} and HfO{sub 2} dielectrics, via investigation of band bending at the InGaAs/high-κ interface. Using pump-probe photoelectron spectroscopy, changes to band bending were studied for each sequential layer deposited onto the InGaAs substrate and subsequent annealing up to 600 °C. Two behavioral regions were observed in annealing studies: (1) a lower temperature (<350 °C) region, attributed to changes at the high-κ/TiN interface, and (2) a higher temperature region (> 350 °C), associated with a net positive charge increase within the oxide. These band bending measurements delineate the impact of processing steps inherently inaccessible via capacitance-voltage electrical characterization.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Reducing interface recombination for Cu(In,Ga)Se 2 by atomic layer deposited buffer layers

Partial CuInGaSe 2 (CIGS) solar cell stacks with different atomic layer deposited buffer layers and pretreatments were analyzed by photoluminescence (PL) and capacitance voltage (CV) measurements to investigate the buffer layer/CIGS interface. Atomic layer deposited ZnS, ZnO, and SnO x buffer layers were compared with chemical bath deposited CdS buffer layers. Band bending, charge density, and interface state density were extracted from the CV measurement using an analysis technique new to CIGS. The surface recombination velocity calculated from the density of interface traps for a ZnS/CIGS stack shows a remarkably low value of 810 cm/s, approaching the range of single crystalline II–VI systems. Both the PL spectra and its lifetime depend on the buffer layer; thus, these measurements are not only sensitive to the absorber but also to the absorber/buffer layer system. Pretreatment of the CIGS prior to the buffer layer deposition plays a significant role on the electrical properties for the same buffer layer/CIGS stack, further illuminating the importance of good interface formation. Lastly, ZnS is found to be the best performing buffer layer in this study, especially if the CIGS surface is pretreated with potassium cyanide.

14 SOLAR ENERGY↗
DOE OSTI2015

Quantum-mechanical approach to predissociation of water dimers in the vibrational adiabatic representation: Importance of channel interactions

The results of application of the quantum-mechanical adiabatic theory to vibrational predissociation (VPD) of water dimers, (H{sub 2}O){sub 2} and (D{sub 2}O){sub 2}, are presented. We consider the VPD processes including the totally symmetric OH mode of the dimer and the bending mode of the fragment. The VPD in the adiabatic representation is induced by breakdown of the vibrational adiabatic approximation, and two types of nonadiabatic coupling matrix elements are involved: one provides the VPD induced by the low-frequency dissociation mode and the other provides the VPD through channel interactions induced by the low-frequency modes. The VPD rate constants were calculated using the Fermi golden rule expression. A closed form for the nonadiabatic transition matrix element between the discrete and continuum states was derived in the Morse potential model. All of the parameters used were obtained from the potential surfaces of the water dimers, which were calculated by the density functional theory procedures. The VPD rate constants for the two processes were calculated in the non-Condon scheme beyond the so-called Condon approximation. The channel interactions in and between the initial and final states were taken into account, and those are found to increase the VPD rates by 3(1) orders of magnitude for the VPD processes in (H{sub 2}O){sub 2} ((D{sub 2}O){sub 2}). The fraction of the bending-excited donor fragments is larger than that of the bending-excited acceptor fragments. The results obtained by quantum-mechanical approach are compared with both experimental and quasi-classical trajectory calculation results.

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

High resolution infrared and Raman spectra of {sup 13}C{sup 12}CD{sub 2}: The CD stretching fundamentals and associated combination and hot bands

Infrared and Raman spectra of mono {sup 13}C fully deuterated acetylene, {sup 13}C{sup 12}CD{sub 2}, have been recorded and analysed to obtain detailed information on the C—D stretching fundamentals and associated combination, overtone, and hot bands. Infrared spectra were recorded at an instrumental resolution ranging between 0.006 and 0.01 cm{sup −1} in the region 1800–7800 cm{sup −1}. Sixty new bands involving the ν{sub 1} and ν{sub 3} C—D stretching modes also associated with the ν{sub 4} and ν{sub 5} bending vibrations have been observed and analysed. In total, 5881 transitions have been assigned in the investigated spectral region. In addition, the Q branch of the ν{sub 1} fundamental was recorded using inverse Raman spectroscopy, with an instrumental resolution of about 0.003 cm{sup −1}. The transitions relative to each stretching mode, i.e., the fundamental band, its first overtone, and associated hot and combination bands involving bending states with υ{sub 4} + υ{sub 5} up to 2 were fitted simultaneously. The usual Hamiltonian appropriate to a linear molecule, including vibration and rotation l-type and the Darling–Dennison interaction between υ{sub 4} = 2 and υ{sub 5} = 2 levels associated with the stretching states, was adopted for the analysis. The standard deviation for each global fit is ≤0.0004 cm{sup −1}, of the same order of magnitude of the measurement precision. Slightly improved parameters for the bending and the ν{sub 2} manifold have been also determined. Precise values of spectroscopic parameters deperturbed from the resonance interactions have been obtained. They provide quantitative information on the anharmonic character of the potential energy surface, which can be useful, in addition to those reported in the literature, for the determination of a general anharmonic force field for the molecule. Finally, the obtained values of the Darling–Dennison constants can be valuable for understanding energy flows between independent vibrations.

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

Measurement of valence-band offset at native oxide/BaSi{sub 2} interfaces by hard x-ray photoelectron spectroscopy

Undoped n-type BaSi{sub 2} films were grown on Si(111) by molecular beam epitaxy, and the valence band (VB) offset at the interface between the BaSi{sub 2} and its native oxide was measured by hard x-ray photoelectron spectroscopy (HAXPES) at room temperature. HAXPES enabled us to investigate the electronic states of the buried BaSi{sub 2} layer non-destructively thanks to its large analysis depth. We performed the depth-analysis by varying the take-off angle (TOA) of photoelectrons as 15°, 30°, and 90° with respect to the sample surface and succeeded to obtain the VB spectra of the BaSi{sub 2} and the native oxide separately. The VB maximum was located at −1.0 eV from the Fermi energy for the BaSi{sub 2} and −4.9 eV for the native oxide. We found that the band bending did not occur near the native oxide/BaSi{sub 2} interface. This result was clarified by the fact that the core-level emission peaks did not shift regardless of TOA (i.e., analysis depth). Thus, the barrier height of the native oxide for the minority-carriers in the undoped n-BaSi{sub 2} (holes) was determined to be 3.9 eV. No band bending in the BaSi{sub 2} close to the interface also suggests that the large minority-carrier lifetime in undoped n-BaSi{sub 2} films capped with native oxide is attributed not to the band bending in the BaSi{sub 2}, which pushes away photogenerated minority carriers from the defective surface region, but to the decrease of defective states by the native oxide.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Striped gold nanoparticles: New insights from molecular dynamics simulations

Recent simulations have improved our knowledge of the molecular-level structure and hydration properties of mixed self-assembled monolayers (SAMs) with equal and unequal alkyl thiols at three different arrangements, namely, random, patchy, and Janus. In our previous work [V. Vasumathi et al., J. Phys. Chem. C 119, 3199–3209 (2015)], we showed that the bending of longer thiols over shorter ones clearly depends on the thiols’ arrangements and chemical nature of their terminal groups. In addition, such a thiol bending revealed to have a strong impact on the structural and hydration properties of SAMs coated on gold nanoparticles (AuNPs). In this paper, we extend our previous atomistic simulation study to investigate the bending of longer thiols by increasing the stripe thickness of mixed SAMs of equal and unequal lengths coated on AuNPs. We study also the effect of stripe thickness on the structural morphology and hydration of the coated SAMs. Our results show that the structural and hydration properties of SAMs are affected by the stripe thickness for mixtures of alkyl thiols with unequal chain length but not for equal length. Hence, the stability of the stripe configuration depends on the alkyl’s chain length, the length difference between the thiol mixtures, and solvent properties.

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

Discovery of a ∼5 day characteristic timescale in the Kepler power spectrum of Zw 229–15

We present time series analyses of the full Kepler data set of Zw 229–15. This Kepler light curve—with a baseline greater than 3 yr, composed of virtually continuous, evenly sampled 30 minute measurements—is unprecedented in its quality and precision. We utilize two methods of power spectral analysis to investigate the optical variability and search for evidence of a bend frequency associated with a characteristic optical variability timescale. Each method yields similar results. The first interpolates across data gaps to use the standard Fourier periodogram. The second, using the CARMA-based time-domain modeling technique of Kelly et al., does not need evenly sampled data. Both methods find excess power at high frequencies that may be due to Kepler instrumental effects. More importantly, both also show strong bends (Δα ∼ 2) at timescales of ∼5 days, a feature similar to those seen in the X-ray power spectral densities of active galactic nuclei (AGNs) but never before in the optical. This observed ∼5 day timescale may be associated with one of several physical processes potentially responsible for the variability. A plausible association could be made with light-crossing dynamical or thermal timescales depending on the assumed value of the accretion disk size and on unobserved disk parameters such as α and H/R. This timescale is not consistent with the viscous timescale, which would be years in a ∼10{sup 7} M {sub ☉} AGN such as Zw 229–15. However, there must be a second bend on long (≳ 1 yr) timescales and that feature could be associated with the viscous timescale.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

THE STRUCTURE AND STELLAR CONTENT OF THE OUTER DISKS OF GALAXIES: A NEW VIEW FROM THE Pan-STARRS1 MEDIUM DEEP SURVEY

We present the results of an analysis of Pan-STARRS1 Medium Deep Survey multi-band (grizy) images of a sample of 698 low-redshift disk galaxies that span broad ranges in stellar mass, star-formation rate, and bulge/disk ratio. We use population synthesis spectral energy distribution fitting techniques to explore the radial distribution of the light, color, surface mass density, mass/light ratio, and age of the stellar populations. We characterize the structure and stellar content of the galaxy disks out to radii of about twice Petrosian r {sub 90}, beyond which the halo light becomes significant. We measure normalized radial profiles for sub-samples of galaxies in three bins each of stellar mass and concentration. We also fit radial profiles to each galaxy. The majority of galaxies have down-bending radial surface brightness profiles in the bluer bands with a break radius at roughly r {sub 90}. However, they typically show single unbroken exponentials in the reddest bands and in the stellar surface mass density. We find that the mass/light ratio and stellar age radial profiles have a characteristic 'U' shape. There is a good correlation between the amplitude of the down-bend in the surface brightness profile and the rate of the increase in the M/L ratio in the outer disk. As we move from late- to early-type galaxies, the amplitude of the down-bend and the radial gradient in M/L both decrease. Our results imply a combination of stellar radial migration and suppression of recent star formation can account for the stellar populations of the outer disk.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Critical transverse compressive stresses of straight and bent CORC® wires with and without impregnation

CORC® wires are a promising superconductor for accelerator magnet applications. While their excellent uniaxial tensile properties have been well established, potential degradation under transverse compression remains a concern for accelerator magnets, in which transverse compression is a primary stress experienced by superconductors. To evaluate the critical transverse compressive stresses of rare-earth barium copper oxide conductors, we developed an experimental system that enables testing of samples both with and without impregnation in liquid nitrogen. Furthermore, because bending strain induced during coil winding may influence the critical compressive response of CORC® wires, the apparatus was also modified to allow testing under the bending condition. In this study wires were tested for five configurations: (1) straight, non-impregnated, (2) bent, non-impregnated, (3) straight, Stycast 2850 FT-impregnated, (4) bent, Stycast 2850 FT-impregnated, and (5) bent, paraffin wax-impregnated. The transverse pressures corresponding to 3% and 5% reductions in the critical current are reported. In conclusion, the effects of wire bending and impregnation on the critical transverse pressure are analyzed, and the implications for transverse stress levels in accelerator magnet conductors are discussed.

CORC® wire↗
DOE OSTI2020

Geometry and dynamics of lipid membranes: The Scriven-Love number

The equations governing lipid membrane dynamics in planar, spherical, and cylindrical geometries are presented here. Unperturbed and first-order perturbed equations are determined and nondimensionalized. In membrane systems with a nonzero base flow, perturbed in-plane and out-of-plane quantities are found to vary over different length scales. Here, a new dimensionless number, named the Scriven-Love number, and the well-known Föppl–von Kármán number result from a scaling analysis. The Scriven-Love number compares out-of-plane forces arising from the in-plane, intramembrane viscous stresses to the familiar elastic bending forces, while the Föppl–von Kármán number compares tension to bending forces. Both numbers are calculated in past experimental works, and span a wide range of values in various biological processes across different geometries. In situations with large Scriven-Love and Föppl–von Kármán numbers, the dynamical response of a perturbed membrane is dominated by out-of-plane viscous and surface tension forces—with bending forces playing a negligible role. Calculations of non-negligible Scriven-Love numbers in various biological processes and in vitro experiments show in-plane intramembrane viscous flows cannot generally be ignored when analyzing lipid membrane behavior.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗