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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 1,531 records · Page 85
All sourcesNASA NTRSDOE OSTI
DOE OSTI2012

Performance enhancement of organic light-emitting diodes by chlorine plasma treatment of indium tin oxide

The characteristics of green phosphorescent organic light-emitting diodes (OLEDs) fabricated on ITO/glass substrates pretreated with low-energy O{sub 2} and Cl{sub 2} plasma were compared. At 20 mA/cm{sup 2}, the OLEDs with O{sub 2} and Cl{sub 2} plasma-treated indium tin oxide (ITO) had voltages of 9.6 and 7.6 eV, and brightness of 9580 and 12380 cd/m{sup 2}, respectively. At {approx}10{sup 4} cd/m{sup 2}, the latter had a 30% higher external quantum efficiency and a 74% higher power efficiency. Photoelectron spectroscopies revealed that Cl{sub 2} plasma treatment created stable In-Cl bonds and raised the work function of ITO by up to 0.9 eV. These results suggest that the better energy level alignment at the chlorinated ITO/organic interface enhances hole injection, leading to more efficient and more reliable operation of the OLEDs. The developed plasma chlorination process is very effective for surface modification of ITO and compatible with the fabrication of various organic electronics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Growth, steady-state, and time-resolved photoluminescence study of CdTe/MgCdTe double heterostructures on InSb substrates using molecular beam epitaxy

CdTe/MgCdTe double heterostructures (DHs) are grown on InSb substrates using molecular beam epitaxy and reveal strong photoluminescence with over double the intensity of a GaAs/AlGaAs DH with an identical layer structure design grown on GaAs. Time-resolved photoluminescence of the CdTe/MgCdTe DH gives a Shockley-Read-Hall recombination lifetime of 86 ns, which is more than one order of magnitude longer than that of typical polycrystalline CdTe films. These findings indicate that monocrystalline CdTe/MgCdTe DHs effectively reduce surface recombination, have limited nonradiative interface recombination, and are promising for solar cells that could reach power conversion efficiencies similar to that of GaAs.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Plasma emission spectroscopy for operating and developing the Spallation Neutron Source (SNS) H{sup −} ion sources

A RF-driven, Cs-enhanced H{sup −} ion source feeds the SNS accelerator with a high current (typically >50 mA), ∼1.0 ms pulsed beam at 60 Hz. To achieve the persistent high current beam for several weeks long service cycles, each newly installed ion source undergoes a rigorous conditioning and cesiation processes. Plasma conditioning outgases the system and sputter-cleans the ion conversion surfaces. A cesiation process immediately following the plasma conditioning releases Cs to provide coverage on the ion conversion surfaces. The effectiveness of the ion source conditioning and cesiation is monitored with plasma emission spectroscopy using a high-sensitivity optical spectrometer. Plasma emission spectroscopy is also used to provide a means for diagnosing and confirming a failure of the insulating coating of the ion source RF antenna which is immersed in the plasma. Emissions of composition elements of the antenna coating material, Na emission being the most significant, drastically elevate to signal a failure when it happens. Plasma spectra of the developmental ion source with an AlN (aluminum nitrite) chamber and an external RF antenna are also briefly discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Polymer escape from a confining potential

The rate of escape of polymers from a two-dimensionally confining potential well has been evaluated using self-avoiding as well as ideal chain representations of varying length, up to 80 beads. Long timescale Langevin trajectories were calculated using the path integral hyperdynamics method to evaluate the escape rate. A minimum is found in the rate for self-avoiding polymers of intermediate length while the escape rate decreases monotonically with polymer length for ideal polymers. The increase in the rate for long, self-avoiding polymers is ascribed to crowding in the potential well which reduces the free energy escape barrier. An effective potential curve obtained using the centroid as an independent variable was evaluated by thermodynamic averaging and Kramers rate theory then applied to estimate the escape rate. While the qualitative features are well reproduced by this approach, it significantly overestimates the rate, especially for the longer polymers. The reason for this is illustrated by constructing a two-dimensional effective energy surface using the radius of gyration as well as the centroid as controlled variables. This shows that the description of a transition state dividing surface using only the centroid fails to confine the system to the region corresponding to the free energy barrier and this problem becomes more pronounced the longer the polymer is. A proper definition of a transition state for polymer escape needs to take into account the shape as well as the location of the polymer.

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

Band alignment of HfO{sub 2}/Al{sub 0.25}Ga{sub 0.75}N determined by x-ray photoelectron spectroscopy: Effect of SiH{sub 4} surface treatment

The band-alignment of atomic layer deposited (ALD)-HfO{sub 2}/Al{sub 0.25}Ga{sub 0.75}N was studied by high resolution x-ray photoelectron spectroscopy measurements for both the non-passivated and SiH{sub 4} passivated AlGaN surfaces. The valence band offset and the conduction band offset for the ALD-HfO{sub 2}/Al{sub 0.25}Ga{sub 0.75}N interface were found to be 0.43 eV and 1.47 eV, respectively, for the non-passivated sample, and 0.59 eV and 1.31 eV, respectively, for the SiH{sub 4}-passivated sample. The difference in the band alignment is dominated by the band bending or band shift in the AlGaN substrate as a result of the different interlayers formed by the two surface preparations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Dissociation and recombination of D{sub 2} on Cu(111): Ab initio molecular dynamics calculations and improved analysis of desorption experiments

Obtaining quantitative agreement between theory and experiment for dissociative adsorption of hydrogen on and associative desorption of hydrogen from Cu(111) remains challenging. Particularly troubling is the fact that theory gives values for the high energy limit to the dissociative adsorption probability that is as much as two times larger than experiment. In the present work we approach this discrepancy in three ways. First, we carry out a new analysis of the raw experimental data for D{sub 2} associatively desorbing from Cu(111). We also perform new ab initio molecular dynamics (AIMD) calculations that include effects of surface atom motion. Finally, we simulate time-of-flight (TOF) spectra from the theoretical reaction probability curves and we directly compare them to the raw experimental data. The results show that the use of more flexible functional forms for fitting the raw TOF spectra gives fits that are in slightly better agreement with the raw data and in considerably better agreement with theory, even though the theoretical reaction probabilities still achieve higher values at high energies. The mean absolute error (MAE) for the energy E{sub 0} at which the reaction probability equals half the experimental saturation value is now lower than 1 kcal/mol, the limit that defines chemical accuracy, while a MAE of 1.5 kcal/mol was previously obtained. The new AIMD results are only slightly different from the previous static surface results and in slightly better agreement with experiment.

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

Formation of unique trimer of nitric oxide on Cu(111)

We report that NO molecules unexpectedly prefer a trimeric configuration on Cu(111). We used scanning tunneling microscopy (STM) at 6 K, and confirmed that the NO molecule is bonded to the face-centered-cubic hollow site in an upright configuration. The individual NO molecule is imaged as a ring protrusion, which is characteristic of the doubly degenerate 2π{sup *} orbital. A triangular trimer is thermodynamically more favorable than the monomer and dimer, and its bonding structure was characterized by STM manipulation. This unique behavior of NO on Cu(111) is ascribed to the threefold symmetry of the surface, facilitating effective mixing of the 2π{sup *} orbitals in a triangular configuration.

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

Nanoparticles and amyloid systems: A fatal encounter?

Nanoparticles (NPs) are used in many products of our daily life, however, there has been concern that they may also be harmful to human health. Recently NPs have been found to accelerate the fibrillation kinetics of amyloid systems. In the past this has been preliminarily attributed to a nucleation effect. Nanoparticle surfaces and interfaces appear to limit the degrees of freedom of amyloid systems (i.e., peptides and proteins) due to a phase space constraint such that rapid cross-beta structures are formed faster than without interface interactions and in turn fibril formation is enhanced significantly. Here we explore if lipid bilayers in the form of liposomes (140nm) also accelerate fibril formation for amyloid systems. We have investigated a fragment NNFGAIL of the Human islet amyloid polypeptide (hIAPP) in contact with 1,2-diphytanoyl-sn-glycero-3-phosphocholine (DPhPC) liposomes in aqueous solution. We found that the lipid bilayer vesicles do accelerate fibril formation in time-resolved off-line detected atomic force microscopy experiments. Characteristic Thioflavine-T fluorescence on the same structures verify that the structures consist of aggregated peptides in a typical cross-β-structure arrangement.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Transition Helmholtz free energy, entropy, and heat capacity of free-standing smectic films in water: A mean-field treatment

Using the extended McMillan's mean field approach with anisotropic forces a study of both the structural and thermodynamic properties of free-standing smectic film (FSSF) in water on heating to the isotropic temperature is carried out numerically. By solving the self-consistent nonlinear equations for the order parameters, we obtained that the smectic-A-isotropic (AI) transition occurs through the series of layer-thinning transitions causing the films to thin in the stepwise manner as the temperature is increased above the bulk smectic-A-isotropic temperature T{sub AI}(bulk). With enhanced pair interactions in the bounding layers, the smectic-isotropic transition corresponds to smectic melting of the central layers. The effects of surface “enhanced” pair interactions in the bounding layers and of film thickness on the orientational and translational order parameters, the Helmholtz free energy and entropy, as well as the temperature dependence of the heat capacity of FSSFs, have also been investigated. Reasonable agreement between the theoretically predicted and the experimentally obtained – by means of optical microscopy and ellipsometry techniques – data of the temperature when the thin decylcyanobiphenyl smectic film immersing in water ruptures has been obtained.

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

Si concentration dependence of structural inhomogeneities in Si-doped Al{sub x}Ga{sub 1−x}N/Al{sub y}Ga{sub 1−y}N multiple quantum well structures (x = 0.6) and its relationship with internal quantum efficiency

We investigated the distribution of luminescence in Si-doped Al{sub x}Ga{sub 1−x}N/Al{sub y}Ga{sub 1−y}N multiple quantum well (MQW) structures (x = 0.6) with different Si concentrations by cathodoluminescence (CL) mapping combined with scanning electron microscopy. The effects of surface morphology, dark spot density, and full width at half-maximum of spot CL spectra on internal quantum efficiency (IQE) were determined. A flat surface morphology and uniform CL map were observed for Si-doped AlGaN MQWs, in contrast to undoped AlGaN MQW and Si-doped AlGaN with relatively low Al content. The dark spot density in the Si-doped AlGaN MQWs increased exponentially as the Si concentration increased and did not explain the Si concentration dependence of IQE. In contrast, there was a clear correlation between the dark spot density and IQE of the AlGaN MQWs at a constant Si concentration. The emission energy distribution arising from the inhomogeneity of the relative Al content and the well layer thickness was estimated by monochromatic CL measurements, although there was almost no difference in the distribution for different Si concentrations. Therefore, the previously reported dependence of the defect complexes on Si concentration is reflected in the IQE of Si-doped AlGaN MQWs. Defect complexes composed of cation vacancies and impurities rather than dislocations and interfacial quality are the major contributor to the IQE of the Si-doped AlGaN MQWs with different Si concentrations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Effect of adatom deposition on surface magnetism and exchange coupling parameter in (0001) SmCo{sub 5} slabs

First principles calculations are performed on 3d-transition metal atom deposited (0001) surface of SmCo{sub 5} to understand the magnetic properties and the improvement of Curie temperature (T{sub c}). Various atomic sites are examined to identify the energetically feasible adsorption of adatom and it is found that the void site of Co-rich (0001) SmCo{sub 5} surface is the most favourable one to deposit. The surface magnetic moments of various adatom deposited SmCo{sub 5} surfaces are larger than the clean surface except for Cu and Zn. Eventually, the surface exchange coupling of clean and adatom deposited surface is found to increase for Mn, Fe, Co, Ni, and Cu deposited surfaces and this improvement results in the increase in T{sub c} of SmCo{sub 5} slab.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Modeling optical properties of silicon clusters by first principles: From a few atoms to large nanocrystals

Time dependent density functional tight binding (TDDFTB) method is implemented with sparse matrix techniques and improved parallelization algorithms. The method is employed to calculate the optical properties of various Si nanocrystals (NCs). The calculated light absorption spectra of small Si NCs from TDDFTB were found to be comparable with many body perturbation methods utilizing planewave basis sets. For large Si NCs (more than a thousand atoms) that are beyond the reach of conventional approaches, the TDDFTB method is able to produce reasonable results that are consistent with prior experiments. We also employed the method to study the effects of surface chemistry on the optical properties of large Si NCs. We learned that the optical properties of Si NCs can be manipulated with small molecule passivations such as methyl, hydroxyl, amino, and fluorine. In general, the shifts and profiles in the absorption spectra can be tuned with suitably chosen passivants.

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

A Gaussian wave packet phase-space representation of quantum canonical statistics

We present a mapping of quantum canonical statistical averages onto a phase-space average over thawed Gaussian wave-packet (GWP) parameters, which is exact for harmonic systems at all temperatures. The mapping invokes an effective potential surface, experienced by the wave packets, and a temperature-dependent phase-space integrand, to correctly transition from the GWP average at low temperature to classical statistics at high temperature. Numerical tests on weakly and strongly anharmonic model systems demonstrate that thermal averages of the system energy and geometric properties are accurate to within 1% of the exact quantum values at all temperatures.

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

Enhanced room temperature ferromagnetism in antiferromagnetic NiO nanoparticles

We report systematic investigations of structural, vibrational, resonance and magnetic properties of nanoscale NiO powders prepared by ball milling process under different milling speeds for 30 hours of milling. Structural properties revealed that both pure NiO and as-milled NiO powders exhibit face centered cubic structure, but average crystallite size decreases to around 11 nm along with significant increase in strain with increasing milling speed. Vibrational properties show the enhancement in the intensity of one-phonon longitudinal optical (LO) band and disappearance of two-magnon band due to size reduction. In addition, two-phonon LO band exhibits red shift due to size-induced phonon confinement effect and surface relaxation. Pure NiO powder exhibit antiferromagnetic nature, which transforms into induced ferromagnetic after size reduction. The average magnetization at room temperature increases with decreasing the crystallite size and a maximum moment of 0.016 μ{sub B}/f.u. at 12 kOe applied field and coercivity of 170 Oe were obtained for 30 hours milled NiO powders at 600 rotation per minute milling speed. The change in the magnetic properties is also supported by the vibrational properties. Thermomagnetization measurements at high temperature reveal a well-defined magnetic phase transition at high temperature (T{sub C}) around 780 K due to induced ferromagnetic phase. Electron paramagnetic resonance (EPR) studies reveal a good agreement between the EPR results and magnetic properties. The observed results are described on the basis of crystallite size variation, defect density, large strain, oxidation/reduction of Ni and interaction between uncompensated surfaces and particle core with lattice expansion. The obtained results suggest that nanoscale NiO powders with high T{sub C} and moderate magnetic moment at room temperature with cubic structure would be useful to expedite for spintronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2015

The effect of changes in sea surface temperature on linear growth of Porites coral in Ambon Bay

Coral is one of the most important organisms in the coral reef ecosystem. There are several factors affecting coral growth, one of them is changes in sea surface temperature (SST). The purpose of this research is to understand the influence of SST variability on the annual linear growth of Porites coral taken from Ambon Bay. The annual coral linear growth was calculated and compared to the annual SST from the Extended Reconstructed Sea Surface Temperature version 3b (ERSST v3b) model. Coral growth was calculated by using Coral X-radiograph Density System (CoralXDS) software. Coral sample X-radiographs were used as input data. Chronology was developed by calculating the coral’s annual growth bands. A pair of high and low density banding patterns observed in the coral’s X-radiograph represent one year of coral growth. The results of this study shows that Porites coral extents from 2001-2009 and had an average growth rate of 1.46 cm/year. Statistical analysis shows that the annual coral linear growth declined by 0.015 cm/year while the annual SST declined by 0.013°C/year. SST and the annual linear growth of Porites coral in the Ambon Bay is insignificantly correlated with r=0.304 (n=9, p>0.05). This indicates that annual SST variability does not significantly influence the linear growth of Porites coral from Ambon Bay. It is suggested that sedimentation load, salinity, pH or other environmental factors may affect annual linear coral growth.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Enhanced non-radiative energy transfer in hybrid III-nitride structures

The effect of surface states has been investigated in hybrid organic/inorganic white light emitting structures that employ high efficiency, nearfield non-radiative energy transfer (NRET) coupling. The structures utilize blue emitting InGaN/GaN multiple quantum well (MQW) nanorod arrays to minimize the separation with a yellow emitting F8BT coating. Surface states due to the exposed III-nitride surfaces of the nanostructures are found to reduce the NRET coupling rate. The surface states are passivated by deposition of a silicon nitride layer on the III-nitride nanorod surface leading to reduced surface recombination. A low thickness surface passivation is shown to increase the NRET coupling rate by 4 times compared to an un-passivated hybrid structure. A model is proposed to explain the increased NRET rate for the passivated hybrid structures based on the reduction in surface electron depletion of the passivated InGaN/GaN MQW nanorods surfaces.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Magnetohydrodynamic actuation of droplets for millimetric planar fluidic systems

In this work, a magnetohydrodynamic method is proposed for the actuation of droplets in small-scale planar fluidic systems, providing an alternative to commonly used methods such as electrowetting-on-dielectric. Elementary droplet-based operations, including transport, merging, and mixing, are demonstrated. The forces acting on millimetric droplets are carefully investigated, with a primary focus on the magnetic actuation force and on the unbalanced capillary forces that arise due to hysteresis. A super-hydrophobic channel is 3D printed to guide the droplets, with thin wires installed as contact electrodes and permanent magnets providing a static magnetic field. It is shown that droplet motion is enhanced by increasing the droplet size and minimizing the electrode contact surface. The effects of channel geometry on threshold voltage and minimum moveable droplet volume are characterized. Finally, the presence of electrolysis is investigated and mitigating strategies are discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Axisymmetric flows from fluid injection into a confined porous medium

In this work, we study the axisymmetric flows generated from fluid injection into a horizontal confined porous medium that is originally saturated with another fluid of different density and viscosity. Neglecting the effects of surface tension and fluid mixing, we use the lubrication approximation to obtain a nonlinear advection-diffusion equation that describes the time evolution of the sharp fluid-fluid interface. The flow behaviors are controlled by two dimensionless groups: M , the viscosity ratio of displaced fluid relative to injected fluid, and Γ , which measures the relative importance of buoyancy and fluid injection. For this axisymmetric geometry, the similarity solution involving R 2 /T (where R is the dimensionless radial coordinate and T is the dimensionless time) is an exact solution to the nonlinear governing equation for all times. Four analytical expressions are identified as asymptotic approximations (two of which are new solutions): (i) injection-driven flow with the injected fluid being more viscous than the displaced fluid ( Γ $\ll$ 1 and M < 1) where we identify a self-similar solution that indicates a parabolic interface shape; (ii) injection-driven flow with injected and displaced fluids of equal viscosity ( Γ $\ll$ 1 and M = 1), where we find a self-similar solution that predicts a distinct parabolic interface shape; (iii) injection-driven flow with a less viscous injected fluid ( Γ $\ll$ 1 and M > 1) for which there is a rarefaction wave solution, assuming that the Saffman-Taylor instability does not occur at the reservoir scale; and (iv) buoyancy-driven flow ( Γ $\gg$ 1) for which there is a well-known self-similar solution corresponding to gravity currents in an unconfined porous medium [S. Lyle et al. “Axisymmetric gravity currents in a porous medium,” J. Fluid Mech. 543, 293–302 (2005)]. The various axisymmetric flows are summarized in a Γ - M regime diagram with five distinct dynamic behaviors including the four asymptotic regimes and an intermediate regime. The implications of the regime diagram are discussed using practical engineering projects of geological CO 2 sequestration, enhanced oil recovery, and underground waste disposal.

42 ENGINEERING↗