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At least 883 records · Page 49

Lightweight Thermal Protection System for Atmospheric Entry

TUFROC (Toughened Uni-piece Fibrous Reinforced Oxidation-resistant Composite) has been developed as a new thermal protection system (TPS) material for wing leading edge and nose cap applications. The composite withstands temperatures up to 1,970 K, and consists of a toughened, high-temperature surface cap and a low-thermal-conductivity base, and is applicable to both sharp and blunt leading edge vehicles. This extends the possible application of fibrous insulation to the wing leading edge and/or nose cap on a hypersonic vehicle. The lightweight system comprises a treated carbonaceous cap composed of ROCCI (Refractory Oxidation-resistant Ceramic Carbon Insulation), which provides dimensional stability to the outer mold line, while the fibrous base material provides maximum thermal insulation for the vehicle structure.

Stewart, David↗

Direct Detection Doppler Lidar for Spaceborne Wind Measurement

The theory of double edge lidar techniques for measuring the atmospheric wind using aerosol and molecular backscatter is described. Two high spectral resolution filters with opposite slopes are located about the laser frequency for the aerosol based measurement or in the wings of the Rayleigh - Brillouin profile for the molecular measurement. This doubles the signal change per unit Doppler shift and improves the measurement accuracy by nearly a factor of 2 relative to the single edge technique. For the aerosol based measurement, the use of two high resolution edge filters reduces the effects of background, Rayleigh scattering, by as much as an order of magnitude and substantially improves the measurement accuracy. Also, we describe a method that allows the Rayleigh and aerosol components of the signal to be independently determined. A measurement accuracy of 1.2 m/s can be obtained for a signal level of 1000 detected photons which corresponds to signal levels in the boundary layer. For the molecular based measurement, we describe the use of a crossover region where the sensitivity of a molecular and aerosol-based measurement are equal. This desensitizes the molecular measurement to the effects of aerosol scattering and greatly simplifies the measurement. Simulations using a conical scanning spaceborne lidar at 355 nm give an accuracy of 2-3 m/s for altitudes of 2-15 km for a 1 km vertical resolution, a satellite altitude of 400 km, and a 200 km x 200 km spatial.

Korb, C. Laurence↗

Identification of Second Shell Coordination in Transition Metal Species Using Theoretical XANES: Example of Ti–O–(C, Si, Ge) Complexes

X-ray absorption near-edge structure (XANES) is a common technique for elucidating oxidation state and first shell coordination geometry in transition metal complexes, among many other materials. However, the structural information obtained from XANES is often limited to the first coordination sphere. In this study, we show how XANES can be used to differentiate between C, Si, and Ge in the second coordination shell of Ti–O–(C, Si, Ge) molecular complexes based on differences in their Ti K-edge XANES spectra. Experimental spectra were compared with theoretical spectra calculated using density functional theory structural optimization and ab initio XANES calculations. The unique features for second shell C, Si, and Ge present in the Ti K pre-edge XANES are attributed to the interaction between the Ti center and the O–X (X = C, Si, or Ge) antibonding orbitals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Probing single magnon excitations in Sr₂IrO₄ using O K-edge resonant inelastic x-ray scattering

Resonant inelastic X-ray scattering (RIXS) at the L-edge of transition metal elements is now commonly used to probe single magnon excitations. Here we show that single magnon excitations can also be measured with RIXS at the K-edge of the surrounding ligand atoms when the center heavy metal elements have strong spin-orbit coupling. This is demonstrated with oxygen K-edge RIXS experiments on the perovskite Sr₂IrO₄, where low energy peaks from single magnon excitations were observed. This new application of RIXS has excellent potential to be applied to a wide range of magnetic systems based on heavy elements, for which the L-edge RIXS energy resolutions in the hard X-ray region is usually poor.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Multicode benchmark on simulated Ti K-edge x-ray absorption spectra of Ti-O compounds

X-ray absorption spectroscopy (XAS) is an element-specific materials characterization technique that is sensitive to structural and electronic properties. First-principles simulated XAS has been widely used as a powerful tool to interpret experimental spectra and draw physical insights. Recently, there has also been growing interest in building computational XAS databases to enable data analytics and machine learning applications. However, there are non-trivial differences among commonly used XAS simulation codes, both in underlying theoretical formalism and in technical implementation. Reliable and reproducible computational XAS databases require systematic benchmark studies. In this work, we benchmarked Ti K-edge XAS simulations of ten representative Ti-O binary compounds, which we refer to as the Ti-O-10 dataset, using three state-of-the-art codes: XSPECTRA, OCEAN and exciting. We systematically studied the convergence behavior with respect to the input parameters and developed a workflow to automate and standardize the calculations to ensure converged spectra. Our benchmark comparison considers a 35 eV spectral range starting from the K-edge onset, representative of widely used near-edge spectra. Quantitative comparison over this range is based on Spearman’s rank correlation score (r sp ). Our results show: (1) the two Bethe-Salpeter equation (BSE) codes (OCEAN and exciting) have excellent agreement with an average $r$ $sp$ of 0.998; (2) good agreement is obtained between the core-hole potential code (XSPECTRA) and BSE codes (OCEAN and exciting) with an average $r$ $sp$ of 0.990, and this smaller $r$ $sp$ reflects the noticeable differences in the main edge spectral shape that can be primarily attributed to the difference in the strength of the screened core-hole potential; (3) simulations from both methods overall reproduce well the main experimental spectral features of rutile and anatase, and the different treatments of the screened core-hole potential have visible impact on pre-edge intensities and the peak ratio of the main edge; (4) there exist moderate differences in the relative edge alignment of the three codes with a standard deviation of about 0.2 eV, which arise from multiple contributions including the frozen core approximation, final state effects, and different approximations used for the self-energy correction. In conclusion, our benchmark study provides important standards for first-principles XAS simulations with broad impact in data-driven XAS analysis.

36 MATERIALS SCIENCE↗

The Influence of Restraint Systems on Panel Behavior

When a panel is tested in uniaxial compression in a test machine, the boundary conditions are not quite the same as they would be if it were part of a complete structure. A restraint system may be used to simulate conditions found in a complete vehicle. Quantifying the quality of the restraint with only point-measurement devices can leave an inadequate characterization of the out-of-plane behavior. However, today s full-field displacement monitoring techniques allow for much more accurate views of the global panel deformation and strain, and therefore allow for a better understanding of panel behavior. In the current study, the behavior of a hat-stiffened and two rod-stiffened carbon-epoxy panels is considered. Panels were approximately 2 meters tall and 0.76 to 1.06 m wide. Unloaded edges were supported by knife edges and stiffeners were attached to a support structure at selected locations to restrain out-of-plane motion. A comparison is made between test results based on full-field measurements and analyses based on assumptions of boundary conditions of a completely rigid edge restraint and the absence of any edge restraint. Results indicate that motion at the restrained edges must be considered to obtain accurate test-analysis correlation.

Jegley, Dawn C.↗

An Investigation into the Effects of Mn Promotion on the Activity and Selectivity of Co/SiO 2 for Fischer - Tropsch Synthesis: Evidence for Enhanced CO Adsorption and Dissociation

Mn is an effective promoter for improving the activity and selectivity of Co-based Fischer-Tropsch synthesis (FTS) catalysts, but the mechanism by which this promoter functions is poorly understood. The work reported here was aimed at defining the manner in which Mn interacts with Co and determining how these interactions affect the activity and selectivity of Co. Detailed measurements are reported for the kinetics of FTS as a function of Mn/Co ratio, temperature, and reactant partial pressure. These data are described by a single, two-parameter rate expression. Mn promotion was found to increase both the apparent rate constant for CO consumption and the CO adsorption constant. Further evidence for enhanced CO adsorption and dissociation was obtained from measurements of temperature-programmed desorption of CO and CO disproportionation rates, respectively. Our quantitative analysis of elemental maps obtained by STEM-EDS revealed that the promoter accumulates preferentially on the surface of Co nanoparticles at low Mn loadings, resulting in a rapid onset of improvements in the product selectivity as the Mn loading increases. For catalysts prepared with loadings higher than Mn/Co = 0.1, the additional Mn accumulates in the form of nanometer-scale particles of MnO on the support. In situ IR spectra of adsorbed CO show that Mn promotion increases the abundance of adsorbed CO with weakened C-O bonds. Furthermore, it is proposed that the cleavage of the C-O bond is promoted through Lewis acid-base interactions between the Mn 2+ cations located at the edges of MnO islands covering the Co nanoparticles and the O atom of CO adsorbates adjacent to the MnO islands. The observed decrease in selectivity to CH 4 and the increased selectivity to C 5+ products with increasing Mn/Co ratio are attributed to a decrease in the ratio of adsorbed H to CO on the surface of the supported Co nanoparticles.

Johnson, Gregory R.↗

Assessment of the dose reduction potential of a model-based iterative reconstruction algorithm using a task-based performance metrology

Purpose: Different computed tomography (CT) reconstruction techniques offer different image quality attributes of resolution and noise, challenging the ability to compare their dose reduction potential against each other. The purpose of this study was to evaluate and compare the task-based imaging performance of CT systems to enable the assessment of the dose performance of a model-based iterative reconstruction (MBIR) to that of an adaptive statistical iterative reconstruction (ASIR) and a filtered back projection (FBP) technique. Methods: The ACR CT phantom (model 464) was imaged across a wide range of mA setting on a 64-slice CT scanner (GE Discovery CT750 HD, Waukesha, WI). Based on previous work, the resolution was evaluated in terms of a task-based modulation transfer function (MTF) using a circular-edge technique and images from the contrast inserts located in the ACR phantom. Noise performance was assessed in terms of the noise-power spectrum (NPS) measured from the uniform section of the phantom. The task-based MTF and NPS were combined with a task function to yield a task-based estimate of imaging performance, the detectability index (d′). The detectability index was computed as a function of dose for two imaging tasks corresponding to the detection of a relatively small and a relatively large feature (1.5 and 25 mm, respectively). The performance of MBIR in terms of the d′ was compared with that of ASIR and FBP to assess its dose reduction potential. Results: Results indicated that MBIR exhibits a variability spatial resolution with respect to object contrast and noise while significantly reducing image noise. The NPS measurements for MBIR indicated a noise texture with a low-pass quality compared to the typical midpass noise found in FBP-based CT images. At comparable dose, the d′ for MBIR was higher than those of FBP and ASIR by at least 61% and 19% for the small feature and the large feature tasks, respectively. Compared to FBP and ASIR, MBIR indicated a 46%–84% dose reduction potential, depending on task, without compromising the modeled detection performance. Conclusions: The presented methodology based on ACR phantom measurements extends current possibilities for the assessment of CT image quality under the complex resolution and noise characteristics exhibited with statistical and iterative reconstruction algorithms. The findings further suggest that MBIR can potentially make better use of the projections data to reduce CT dose by approximately a factor of 2. Alternatively, if the dose held unchanged, it can improve image quality by different levels for different tasks.

60 APPLIED LIFE SCIENCES↗

Resilient and Cost-Effective Hybrid Li-Ion Battery Energy Storage System for Sites with Solar Generation and Electric Vehicle (EV) Charging (CRADA Final Report, CRD-19-00799)

The batteries of an energy storage system designed for multiple use-cases are traditionally selected to withstand the highest rate at which a battery is discharged relative to its maximum capacity (C-rate) and cycling requirements of the most intense use-case. However, this is not cost-effective given that the price of the batteries is strongly correlated to C-rate and cyclability. We propose to establish design guidelines for a hybrid energy storage system and test an edge controller that uses high-power and high-energy batteries for high- cyclability use cases such as frequency regulation and electric vehicle (EV) charging and low-cost batteries for low-power and low-cyclability use cases such as summer peak loads. The three main objectives of this proposal are (i) establishing sizing guidelines for such a hybrid storage system, (ii) installing a hybrid storage system in the Energy Systems Integration Facility (ESIF) sized based on those guidelines, and (iii) testing an edge controller specific for the system through hardware tests.

14 SOLAR ENERGY↗

Control of flow separation in airfoil/wing design applications

Existing aerodynamic design methods have generally concentrated on the optimization of airfoil or wing shapes to produce a minimum drag while satisfying some basic constraints such as lift, pitching moment, or thickness. Since the minimization of drag almost always precludes the existence of separated flow, the evaluation and validation of these design methods for their robustness and accuracy when separated flow is present has not been aggressively pursued. However, two new applications for these design tools may be expected to include separated flow and the issues of aerodynamic design with this feature must be addressed. The first application of the aerodynamic design tools is the design of airfoils or wings to provide an optimal performance over a wide range of flight conditions (multipoint design). While the definition of 'optimal performance' in the multipoint setting is currently being hashed out, it is recognized that given a wide enough range of flight conditions, it will not be possible to ensure a minimum drag constraint at all conditions, and in fact some amount of separated flow (presumably small) may have to be allowed at the more demanding flight conditions. Thus a multipoint design method must be tolerant of the existence of separated flow and may include some controls upon its extent. The second application is in the design of wings with extended high speed buffet boundaries of their flight envelopes. Buffet occurs on a wing when regions of flow separation have grown to the extent that their time varying pressures induce possible destructive effects upon the wing structure or adversely effect either the aircraft controllability or the passenger comfort. A conservative approach to the expansion of the buffet flight boundary is to simply expand the flight envelope of nonseparated flow under the assumption that buffet will also thus be alleviated. However, having the ability to design a wing with separated flow and thus to control the location, extent, and severity of the separated flow regions may allow aircraft manufacturers to gain an advantage in the early design stages of an aircraft, when configuration changes are relatively inexpensive to make. Continuing the work begun last year, an airfoil design package has been modified to provide some control over the existence and extent of flow separation. This package consists of a 2-D Navier-Stokes flow solver which is coupled to the CDISC (constrained direct/iterative surface curvature) design method. The first modification is a prediction method for determining whether separation is likely based solely upon a given pressure distribution. If separation is predicted but is undesirable, the new routines will modify the pressure distribution to alleviate the problem. This new pressure distribution is then used in the design method to generate a new aerodynamic shape. Since separation may be acceptable in some cases, particularly if the separation does not extend to the trailing edge, another added logic estimates the extent of separation based upon a correlation with calculated separated flow cases. If the flow behind a shock induced separation is not predicted to reattach before the trailing edge, the logic weakens the shock strength and otherwise alters the pressure distribution in order to promote reattachment. This later addition is as yet unreliable due to secondary separation effects, but additional work is being pursued to improve the method.

Gally, Thomas A.↗

WE-FG-207B-05: Iterative Reconstruction Via Prior Image Constrained Total Generalized Variation for Spectral CT

Purpose: To investigate iterative reconstruction via prior image constrained total generalized variation (PICTGV) for spectral computed tomography (CT) using fewer projections while achieving greater image quality. Methods: The proposed PICTGV method is formulated as an optimization problem, which balances the data fidelity and prior image constrained total generalized variation of reconstructed images in one framework. The PICTGV method is based on structure correlations among images in the energy domain and high-quality images to guide the reconstruction of energy-specific images. In PICTGV method, the high-quality image is reconstructed from all detector-collected X-ray signals and is referred as the broad-spectrum image. Distinct from the existing reconstruction methods applied on the images with first order derivative, the higher order derivative of the images is incorporated into the PICTGV method. An alternating optimization algorithm is used to minimize the PICTGV objective function. We evaluate the performance of PICTGV on noise and artifacts suppressing using phantom studies and compare the method with the conventional filtered back-projection method as well as TGV based method without prior image. Results: On the digital phantom, the proposed method outperforms the existing TGV method in terms of the noise reduction, artifacts suppression, and edge detail preservation. Compared to that obtained by the TGV based method without prior image, the relative root mean square error in the images reconstructed by the proposed method is reduced by over 20%. Conclusion: The authors propose an iterative reconstruction via prior image constrained total generalize variation for spectral CT. Also, we have developed an alternating optimization algorithm and numerically demonstrated the merits of our approach. Results show that the proposed PICTGV method outperforms the TGV method for spectral CT.

60 APPLIED LIFE SCIENCES↗

Three-dimensional thermal-structural analysis of a swept cowl leading edge subjected to skewed shock-shock interference heating

A three-dimensional flux-based thermal analysis method has been developed and its capability is demonstrated by predicting the transient nonlinear temperature response of a swept cowl leading edge subjected to intense three-dimensional aerodynamic heating. The predicted temperature response from the transient thermal analysis is used in a linear elastic structural analysis to determine thermal stresses. Predicted thermal stresses are compared with those obtained from a two-dimensional analysis which represents conditions along the chord where maximum heating occurs. Results indicate a need for a three-dimensional analysis to predict accurately the leading edge thermal stress response.

Polesky, Sandra P.↗

Electrical edge effect induced photocurrent overestimation in low-light organic photovoltaics

In many literatures, the short-circuit current (J SC ) of indoor organic photovoltaics is overestimated, leading to severely wrong device performance evaluation and analysis. In this work, based on the equivalent circuit model, we demonstrate that electrical edge effect is sensitive to both transverse surface resistance and light intensity. At low light intensity, the electrical edge effect could lead to J SC being significantly overestimated, i.e., by 100% and even more. We show that for a PM6:Y6 device capped with a MoOX layer, when measured under 0.01 sun, the usually overlooked interface doping mechanism would lead to J SC and PCE overestimation by 51% and 15%, respectively. Besides, we show that the magnitude of J SC overestimation drastically increases with high photoactive-layer surface roughness. This work emphasized the significant electrical edge effect on J SC evaluations for low-light solar cells and is conducive to understanding the intrinsic mechanism of edge effect, promoting a healthier development of organic photovoltaics.

14 SOLAR ENERGY↗

An Observation-Driven Agent-Based Modeling and Analysis Framework for C. elegans Embryogenesis

With cutting-edge live microscopy and image analysis, biologists can now systematically track individual cells in complex tissues and quantify cellular behavior over extended time windows. Computational approaches that utilize the systematic and quantitative data are needed to understand how cells interact in vivo to give rise to the different cell types and 3D morphology of tissues. An agent-based, minimum descriptive modeling and analysis framework is presented in this paper to study C. elegans embryogenesis. The framework is designed to incorporate the large amounts of experimental observations on cellular behavior and reserve data structures/interfaces that allow regulatory mechanisms to be added as more insights are gained. Observed cellular behaviors are organized into lineage identity, timing and direction of cell division, and path of cell movement. The framework also includes global parameters such as the eggshell and a clock. Division and movement behaviors are driven by statistical models of the observations. Data structures/interfaces are reserved for gene list, cell-cell interaction, cell fate and landscape, and other global parameters until the descriptive model is replaced by a regulatory mechanism. This approach provides a framework to handle the ongoing experiments of single-cell analysis of complex tissues where mechanistic insights lag data collection and need to be validated on complex observations.

Science & Technology - Other Topics↗

Self-organized patterns along sidewalls of iron silicide nanowires on Si(110) and their origin

Iron silicide (cubic FeSi{sub 2}) nanowires have been grown on Si(110) by reactive deposition epitaxy and investigated by scanning tunneling microscopy and scanning/transmission electron microscopy. On an otherwise uniform nanowire, a semi-periodic pattern along the edges of FeSi{sub 2} nanowires has been discovered. The origin of such growth patterns has been traced to initial growth of silicide nanodots with a pyramidal Si base at the chevron-like atomic arrangement of a clean reconstructed Si(110) surface. The pyramidal base evolves into a comb-like structure along the edges of the nanowires. This causes the semi-periodic structure of the iron silicide nanowires along their edges.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

In Situ Characterization of Surface Recombination in p-Si/SiO x Based Photoelectrochemical Cells

Time-resolved infrared (TRIR) and electrochemical impedance spectroscopy (EIS) were utilized to quantify surface states present at silicon oxide (SiO x ) protected crystalline p-Si electrolyte interfaces. The primary goal was to identify p-Si/SiO x photoelectrodes with both low surface recombination rates and efficient multi-electron transfer to an acceptor present in the external electrolyte. Three SiO x layers were investigated: native oxide (nOx), chemical oxide (cOx), and rapid thermal annealed (RTA) thermal oxide (tOx). Comparative study with [Ru(bpy) 3 ](PF 6 ) 2 as the electron acceptor indicated that tOx was most optimal with a small effective recombination rate, multi-electron transfer capability, and photovoltage of 500 ± 50 mV. A secondary goal was to analyze the surface recombination rates with the Shockley–Read–Hall (SRH) kinetic model. Two surface states were identified from this analysis, one closer to the CB edge (V t,1 ) and the other near the midgap (V t,2 ). EIS and SRH analyses revealed that a forming gas (5% H 2 /N 2 ) anneal (FGA) decreased surface recombination for tOx and nOx through a lower density of surface states. In the case of tOx, the infrared data indicated that V t,2 was completely removed. Here, the energetic positions of the band edges were correlated with the surface state density; low densities corresponded to more favorable potentials for inversion layer formation, which is expected to be most optimal for photocatalysis. Collectively this study indicates that the free carrier dynamics provided by TRIR represent a powerful in situ probe of the band edge and the surface state energetics in silicon based photoelectrochemical cells.

Electrochemical Impedance Spectroscopy↗

Spin density waves predicted in zigzag puckered phosphorene, arsenene and antimonene nanoribbons

The pursuit of controlled magnetism in semiconductors has been a persisting goal in condensed matter physics. Recently, Vene (phosphorene, arsenene and antimonene) has been predicted as a new class of 2D-semiconductor with suitable band gap and high carrier mobility. In this work, we investigate the edge magnetism in zigzag puckered Vene nanoribbons (ZVNRs) based on the density functional theory. The band structures of ZVNRs show half-filled bands crossing the Fermi level at the midpoint of reciprocal lattice vectors, indicating a strong Peierls instability. To remove this instability, we consider two different mechanisms, namely, spin density wave (SDW) caused by electron-electron interaction and charge density wave (CDW) caused by electron-phonon coupling. We have found that an antiferromagnetic Mott-insulating state defined by SDW is the ground state of ZVNRs. In particular, SDW in ZVNRs displays several surprising characteristics:1) comparing with other nanoribbon systems, their magnetic moments are antiparallelly arranged at each zigzag edge and almost independent on the width of nanoribbons; 2) comparing with other SDW systems, its magnetic moments and band gap of SDW are unexpectedly large, indicating a higher SDW transition temperature in ZVNRs; 3) SDW can be effectively modified by strains and charge doping, which indicates that ZVNRs have bright prospects in nanoelectronic device.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Magnetic defects in chemically converted graphene nanoribbons: electron spin resonance investigation

Electronic spin transport properties of graphene nanoribbons (GNRs) are influenced by the presence of adatoms, adsorbates and edge functionalization. To improve the understanding of the factors that influence the spin properties of GNRs, local (element) spin-sensitive techniques such as electron spin resonance (ESR) spectroscopy are important for spintronics applications. Here, we present results of multi-frequency continuous wave (CW), pulse and hyperfine sublevel correlation (HYSCORE) ESR spectroscopy measurements performed on oxidatively unzipped graphene nanoribbons (GNRs), which were subsequently chemically converted (CCGNRs) with hydrazine. ESR spectra at 336 GHz reveal an isotropic ESR signal from the CCGNRs, of which the temperature dependence of its line width indicates the presence of localized unpaired electronic states. Upon functionalization of CCGNRs with 4-nitrobenzene diazonium tetrafluoroborate, the ESR signal is found to be 2 times narrower than that of pristine ribbons. NH{sub 3} adsorption/desorption on CCGNRs is shown to narrow the signal, while retaining the signal intensity and g value. The electron spin-spin relaxation process at 10 K is found to be characterized by slow (163 ns) and fast (39 ns) components. HYSCORE ESR data demonstrate the explicit presence of protons and {sup 13}C atoms. With the provided identification of intrinsic point magnetic defects such as proton and {sup 13}C has been reported, which are roadblocks to spin travel in graphene-based materials, this work could help in advancing the present fundamental understanding on the edge-spin (or magnetic)-based transport properties of CCGNRs.

36 MATERIALS SCIENCE↗