Sample records for energy level alignment
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NASA Astrophysics Data System (ADS)
Li, Guo; Rangel, Tonatiuh; Liu, Zhenfei; Cooper, Valentino; Neaton, Jeffrey
Using density functional theory with model self-energy corrections, we calculate the adsorption energetics and geometry, and the energy level alignment of benzenediamine (BDA) molecules adsorbed on Au(111) surfaces. Our calculations show that linear structures of BDA, stabilized via hydrogen bonds between amine groups, are energetically more favorable than monomeric phases. Moreover, our self-energy-corrected calculations of energy level alignment show that the highest occupied molecular orbital energy of the BDA linear structure is deeper relative to the Fermi level relative to the isolated monomer and agrees well with the values measured with photoemission spectroscopy. This work supported by DOE.
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Energy level alignment at hybridized organic-metal interfaces from a GW projection approach
NASA Astrophysics Data System (ADS)
Chen, Yifeng; Tamblyn, Isaac; Quek, Su Ying
Energy level alignments at organic-metal interfaces are of profound importance in numerous (opto)electronic applications. Standard density functional theory (DFT) calculations generally give incorrect energy level alignments and missing long-range polarization effects. Previous efforts to address this problem using the many-electron GW method have focused on physisorbed systems where hybridization effects are insignificant. Here, we use state-of-the-art GW methods to predict the level alignment at the amine-Au interface, where molecular levels do hybridize with metallic states. This non-trivial hybridization implies that DFT result is a poor approximation to the quasiparticle states. However, we find that the self-energy operator is approximately diagonal in the molecular basis, allowing us to use a projection approach to predict the level alignments. Our results indicate that the metallic substrate reduces the HOMO-LUMO gap by 3.5 4.0 eV, depending on the molecular coverage/presence of Au adatoms. Our GW results are further compared with those of a simple image charge model that describes the level alignment in physisorbed systems. Syq and YC acknowledge Grant NRF-NRFF2013-07 and the medium-sized centre program from the National Research Foundation, Singapore.
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Yang, Qing-Dan; Li, Ho-Wa; Cheng, Yuanhang; Guan, Zhiqiang; Liu, Taili; Ng, Tsz-Wai; Lee, Chun-Sing; Tsang, Sai-Wing
2016-03-23
Energy level alignment at the organic donor and acceptor interface is a key to determine the photovoltaic performance in organic solar cells, but direct probing of such energy alignment is still challenging especially for solution-processed bulk heterojunction (BHJ) thin films. Here we report a systematic investigation on probing the energy level alignment with different approaches in five commonly used polymer:[6,6]-phenyl-C71-butyric acid methyl ester (PCBM) BHJ systems. We find that by tuning the weight ratio of polymer to PCBM the electronic features from both polymer and PCBM can be obtained by photoemission spectroscopy. Using this approach, we find that some of the BHJ blends simply follow vacuum level alignment, but others show strong energy level shifting as a result of Fermi level pinning. Independently, by measuring the temperature-dependent open-circuit voltage (VOC), we find that the effective energy gap (Eeff), the energy difference between the highest occupied molecular orbital of the polymer donor (EHOMO-D) and lowest unoccupied molecular orbital of the PCBM acceptor (ELUMO-A), obtained by photoemission spectroscopy in all polymer:PCBM blends has an excellent agreement with the extrapolated VOC at 0 K. Consequently, the photovoltage loss of various organic BHJ photovoltaic devices at room temperature is in a range of 0.3-0.6 V. It is believed that the demonstrated direct measurement approach of the energy level alignment in solution-processed organic BHJ will bring deeper insight into the origin of the VOC and the corresponding photovoltage loss mechanism in organic photovoltaic cells.
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Energy level alignment in TiO2/metal sulfide/polymer interfaces for solar cell applications.
Lindblad, Rebecka; Cappel, Ute B; O'Mahony, Flannan T F; Siegbahn, Hans; Johansson, Erik M J; Haque, Saif A; Rensmo, Håkan
2014-08-28
Semiconductor sensitized solar cell interfaces have been studied with photoelectron spectroscopy to understand the interfacial electronic structures. In particular, the experimental energy level alignment has been determined for complete TiO2/metal sulfide/polymer interfaces. For the metal sulfides CdS, Sb2S3 and Bi2S3 deposited from single source metal xanthate precursors, it was shown that both driving forces for electron injection into TiO2 and hole transfer to the polymer decrease for narrower bandgaps. The energy level alignment results were used in the discussion of the function of solar cells with the same metal sulfides as light absorbers. For example Sb2S3 showed the most favourable energy level alignment with 0.3 eV driving force for electron injection and 0.4 eV driving force for hole transfer and also the most efficient solar cells due to high photocurrent generation. The energy level alignment of the TiO2/Bi2S3 interface on the other hand showed no driving force for electron injection to TiO2, and the performance of the corresponding solar cell was very low.
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Guo, Shaoyin; Hihath, Joshua; Díez-Pérez, Ismael; Tao, Nongjian
2011-11-30
We report on the measurement and statistical study of thousands of current-voltage characteristics and transition voltage spectra (TVS) of single-molecule junctions with different contact geometries that are rapidly acquired using a new break junction method at room temperature. This capability allows one to obtain current-voltage, conductance voltage, and transition voltage histograms, thus adding a new dimension to the previous conductance histogram analysis at a fixed low-bias voltage for single molecules. This method confirms the low-bias conductance values of alkanedithiols and biphenyldithiol reported in literature. However, at high biases the current shows large nonlinearity and asymmetry, and TVS allows for the determination of a critically important parameter, the tunneling barrier height or energy level alignment between the molecule and the electrodes of single-molecule junctions. The energy level alignment is found to depend on the molecule and also on the contact geometry, revealing the role of contact geometry in both the contact resistance and energy level alignment of a molecular junction. Detailed statistical analysis further reveals that, despite the dependence of the energy level alignment on contact geometry, the variation in single-molecule conductance is primarily due to contact resistance rather than variations in the energy level alignment.
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Energy Level Alignment at Aqueous GaN and ZnO Interfaces
NASA Astrophysics Data System (ADS)
Hybertsen, Mark S.; Kharche, Neerav; Muckerman, James T.
2014-03-01
Electronic energy level alignment at semiconductor-electrolyte interfaces is fundamental to electrochemical activity. Motivated in particular by the search for new materials that can be more efficient for photocatalysis, we develop a first principles method to calculate this alignment at aqueous interfaces and demonstrate it for the specific case of non-polar GaN and ZnO interfaces with water. In the first step, density functional theory (DFT) based molecular dynamics is used to sample the physical interface structure and to evaluate the electrostatic potential step at the interface. In the second step, the GW approach is used to evaluate the reference electronic energy level separately in the bulk semiconductor (valence band edge energy) and in bulk water (the 1b1 energy level), relative to the internal electrostatic energy reference. Use of the GW approach naturally corrects for errors inherent in the use of Kohn-Sham energy eigenvalues to approximate the electronic excitation energies in each material. With this predicted interface alignment, specific redox levels in water, with potentials known relative to the 1b1 level, can then be compared to the semiconductor band edge positions. Our results will be discussed in the context of experiments in which photoexcited GaN and ZnO drive the hydrogen evolution reaction. Research carried out at Brookhaven National Laboratory under Contract No. DE-AC02-98CH10886 with the U.S. Department of Energy.
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First-Principles Approach to Energy Level Alignment at Aqueous Semiconductor Interfaces
NASA Astrophysics Data System (ADS)
Hybertsen, Mark
2015-03-01
We have developed a first principles method to calculate the energy level alignment between semiconductor band edges and reference energy levels at aqueous interfaces. This alignment is fundamental to understand the electrochemical characteristics of any semiconductor electrode in general and the potential for photocatalytic activity in particular. For example, in the search for new photo-catalytic materials, viable candidates must demonstrate both efficient absorption of the solar spectrum and an appropriate alignment of the band edge levels in the semiconductor to the redox levels for the target reactions. In our approach, the interface-specific contribution to the electrostatic step across the interface is evaluated using density functional theory (DFT) based molecular dynamics to sample the physical interface structure and the corresponding change in the electrostatic potential at the interface. The reference electronic levels in the semiconductor and in the water are calculated using the GW approach, which naturally corrects for errors inherent in the use of Kohn-Sham energy eigenvalues to approximate the electronic excitation energies in each material. Taken together, our calculations provide the alignment of the semiconductor valence band edge to the centroid of the highest occupied 1b1 level in water. The known relationship of the 1b1 level to the normal hydrogen electrode completes the connection to electrochemical levels. We discuss specific results for GaN, ZnO, and TiO2. The effect of interface structural motifs, such as different degrees of water dissociation, and of dynamical characteristics, will be presented together with available experimental data. Work supported by the US Department of Energy, Office of Basic Energy Sciences under Contract No. DE-AC02-98CH10886.
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Energy-level alignment at organic heterointerfaces
Oehzelt, Martin; Akaike, Kouki; Koch, Norbert; Heimel, Georg
2015-01-01
Today’s champion organic (opto-)electronic devices comprise an ever-increasing number of different organic-semiconductor layers. The functionality of these complex heterostructures largely derives from the relative alignment of the frontier molecular-orbital energies in each layer with respect to those in all others. Despite the technological relevance of the energy-level alignment at organic heterointerfaces, and despite continued scientific interest, a reliable model that can quantitatively predict the full range of phenomena observed at such interfaces is notably absent. We identify the limitations of previous attempts to formulate such a model and highlight inconsistencies in the interpretation of the experimental data they were based on. We then develop a theoretical framework, which we demonstrate to accurately reproduce experiment. Applying this theory, a comprehensive overview of all possible energy-level alignment scenarios that can be encountered at organic heterojunctions is finally given. These results will help focus future efforts on developing functional organic interfaces for superior device performance. PMID:26702447
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Egger, David A; Liu, Zhen-Fei; Neaton, Jeffrey B; Kronik, Leeor
2015-04-08
A key quantity for molecule-metal interfaces is the energy level alignment of molecular electronic states with the metallic Fermi level. We develop and apply an efficient theoretical method, based on density functional theory (DFT) that can yield quantitatively accurate energy level alignment information for physisorbed metal-molecule interfaces. The method builds on the "DFT+Σ" approach, grounded in many-body perturbation theory, which introduces an approximate electron self-energy that corrects the level alignment obtained from conventional DFT for missing exchange and correlation effects associated with the gas-phase molecule and substrate polarization. Here, we extend the DFT+Σ approach in two important ways: first, we employ optimally tuned range-separated hybrid functionals to compute the gas-phase term, rather than rely on GW or total energy differences as in prior work; second, we use a nonclassical DFT-determined image-charge plane of the metallic surface to compute the substrate polarization term, rather than the classical DFT-derived image plane used previously. We validate this new approach by a detailed comparison with experimental and theoretical reference data for several prototypical molecule-metal interfaces, where excellent agreement with experiment is achieved: benzene on graphite (0001), and 1,4-benzenediamine, Cu-phthalocyanine, and 3,4,9,10-perylene-tetracarboxylic-dianhydride on Au(111). In particular, we show that the method correctly captures level alignment trends across chemical systems and that it retains its accuracy even for molecules for which conventional DFT suffers from severe self-interaction errors.
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2015-01-01
A key quantity for molecule–metal interfaces is the energy level alignment of molecular electronic states with the metallic Fermi level. We develop and apply an efficient theoretical method, based on density functional theory (DFT) that can yield quantitatively accurate energy level alignment information for physisorbed metal–molecule interfaces. The method builds on the “DFT+Σ” approach, grounded in many-body perturbation theory, which introduces an approximate electron self-energy that corrects the level alignment obtained from conventional DFT for missing exchange and correlation effects associated with the gas-phase molecule and substrate polarization. Here, we extend the DFT+Σ approach in two important ways: first, we employ optimally tuned range-separated hybrid functionals to compute the gas-phase term, rather than rely on GW or total energy differences as in prior work; second, we use a nonclassical DFT-determined image-charge plane of the metallic surface to compute the substrate polarization term, rather than the classical DFT-derived image plane used previously. We validate this new approach by a detailed comparison with experimental and theoretical reference data for several prototypical molecule–metal interfaces, where excellent agreement with experiment is achieved: benzene on graphite (0001), and 1,4-benzenediamine, Cu-phthalocyanine, and 3,4,9,10-perylene-tetracarboxylic-dianhydride on Au(111). In particular, we show that the method correctly captures level alignment trends across chemical systems and that it retains its accuracy even for molecules for which conventional DFT suffers from severe self-interaction errors. PMID:25741626
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Egger, David A.; Liu, Zhen-Fei; Neaton, Jeffrey B.; ...
2015-03-05
We report a key quantity for molecule–metal interfaces is the energy level alignment of molecular electronic states with the metallic Fermi level. We develop and apply an efficient theoretical method, based on density functional theory (DFT) that can yield quantitatively accurate energy level alignment information for physisorbed metal–molecule interfaces. The method builds on the “DFT+Σ” approach, grounded in many-body perturbation theory, which introduces an approximate electron self-energy that corrects the level alignment obtained from conventional DFT for missing exchange and correlation effects associated with the gas-phase molecule and substrate polarization. Here, we extend the DFT+Σ approach in two important ways:more » first, we employ optimally tuned range-separated hybrid functionals to compute the gas-phase term, rather than rely on GW or total energy differences as in prior work; second, we use a nonclassical DFT-determined image-charge plane of the metallic surface to compute the substrate polarization term, rather than the classical DFT-derived image plane used previously. We validate this new approach by a detailed comparison with experimental and theoretical reference data for several prototypical molecule–metal interfaces, where excellent agreement with experiment is achieved: benzene on graphite (0001), and 1,4-benzenediamine, Cu-phthalocyanine, and 3,4,9,10-perylene-tetracarboxylic-dianhydride on Au(111). In particular, we show that the method correctly captures level alignment trends across chemical systems and that it retains its accuracy even for molecules for which conventional DFT suffers from severe self-interaction errors.« less
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The energy level alignment at metal–molecule interfaces using Wannier–Koopmans method
Ma, Jie; Liu, Zhen-Fei; Neaton, Jeffrey B.; ...
2016-06-30
We apply a recently developed Wannier-Koopmans method (WKM), based on density functional theory (DFT), to calculate the electronic energy level alignment at an interface between a molecule and metal substrate. We consider two systems: benzenediamine on Au (111), and a bipyridine-Au molecular junction. The WKM calculated level alignment agrees well with the experimental measurements where available, as well as previous GW and DFT + Σ results. These results suggest that the WKM is a general approach that can be used to correct DFT eigenvalue errors, not only in bulk semiconductors and isolated molecules, but also in hybrid interfaces.
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Transition-metal impurities in semiconductors and heterojunction band lineups
NASA Astrophysics Data System (ADS)
Langer, Jerzy M.; Delerue, C.; Lannoo, M.; Heinrich, Helmut
1988-10-01
The validity of a recent proposal that transition-metal impurity levels in semiconductors may serve as a reference in band alignment in semiconductor heterojunctions is positively verified by using the most recent data on band offsets in the following lattice-matched heterojunctions: Ga1-xAlxAs/GaAs, In1-xGaxAsyP1-y/InP, In1-xGaxP/GaAs, and Cd1-xHgxTe/CdTe. The alignment procedure is justified theoretically by showing that transition-metal energy levels are effectively pinned to the average dangling-bond energy level, which serves as the reference level for the heterojunction band alignment. Experimental and theoretical arguments showing that an increasingly popular notion on transition-metal energy-level pinning to the vacuum level is unjustified and must be abandoned in favor of the internal-reference rule proposed recently [J. M. Langer and H. Heinrich, Phys. Rev. Lett. 55, 1414 (1985)] are presented.
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Frontiers of controlling energy levels at interfaces
NASA Astrophysics Data System (ADS)
Koch, Norbert
The alignment of electron energy levels at interfaces between semiconductors, dielectrics, and electrodes determines the function and efficiency of all electronic and optoelectronic devices. Reliable guidelines for predicting the level alignment for a given material combination and methods to adjust the intrinsic energy landscape are needed to enable efficient engineering approaches. These are sufficiently understood for established electronic materials, e.g., Si, but for the increasing number of emerging materials, e.g., organic and 2D semiconductors, perovskites, this is work in progress. The intrinsic level alignment and the underlying mechanisms at interfaces between organic and inorganic semiconductors are discussed first. Next, methods to alter the level alignment are introduced, which all base on proper charge density rearrangement at a heterojunction. As interface modification agents we use molecular electron acceptors and donors, as well as molecular photochromic switches that add a dynamic aspect and allow device multifunctionality. For 2D semiconductors surface transfer doping with molecular acceptors/donors transpires as viable method to locally tune the Fermi-level position in the energy gap. The fundamental electronic properties of a prototypical 1D interface between intrinsic and p-doped 2D semiconductor regions are derived from local (scanning probe) and area-averaged (photoemission) spectroscopy experiments. Future research opportunities for attaining unsurpassed interface control through charge density management are discussed.
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The energy level alignment at metal–molecule interfaces using Wannier–Koopmans method
DOE Office of Scientific and Technical Information (OSTI.GOV)
Ma, Jie; Wang, Lin-Wang, E-mail: lwwang@lbl.gov; Liu, Zhen-Fei
2016-06-27
We apply a recently developed Wannier–Koopmans method (WKM), based on density functional theory (DFT), to calculate the electronic energy level alignment at an interface between a molecule and metal substrate. We consider two systems: benzenediamine on Au (111), and a bipyridine-Au molecular junction. The WKM calculated level alignment agrees well with the experimental measurements where available, as well as previous GW and DFT + Σ results. Our results suggest that the WKM is a general approach that can be used to correct DFT eigenvalue errors, not only in bulk semiconductors and isolated molecules, but also in hybrid interfaces.
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Liu, Zhen-Fei; Egger, David A.; Refaely-Abramson, Sivan; ...
2017-02-21
The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density functional theory calculations, especially those using local and semi-local functionals, often underestimate level alignment leading to inaccurate electronic structure and charge transport properties. Here, we develop a new fully self-consistent predictive scheme to accurately compute level alignment at certain classes of complex heterogeneous molecule-metal interfaces based on optimally tuned range-separated hybrid functionals. Starting from a highly accurate description of the gas-phase electronic structure, our method by constructionmore » captures important nonlocal surface polarization effects via tuning of the long-range screened exchange in a range-separated hybrid in a non-empirical and system-specific manner. We implement this functional in a plane-wave code and apply it to several physisorbed and chemisorbed molecule-metal interface systems. Our results are in quantitative agreement with experiments, the both the level alignment and work function changes. This approach constitutes a new practical scheme for accurate and efficient calculations of the electronic structure of molecule-metal interfaces.« less
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NASA Astrophysics Data System (ADS)
Liu, Zhen-Fei; Egger, David A.; Refaely-Abramson, Sivan; Kronik, Leeor; Neaton, Jeffrey B.
2017-03-01
The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density functional theory calculations, especially those using local and semi-local functionals, often underestimate level alignment leading to inaccurate electronic structure and charge transport properties. In this work, we develop a new fully self-consistent predictive scheme to accurately compute level alignment at certain classes of complex heterogeneous molecule-metal interfaces based on optimally tuned range-separated hybrid functionals. Starting from a highly accurate description of the gas-phase electronic structure, our method by construction captures important nonlocal surface polarization effects via tuning of the long-range screened exchange in a range-separated hybrid in a non-empirical and system-specific manner. We implement this functional in a plane-wave code and apply it to several physisorbed and chemisorbed molecule-metal interface systems. Our results are in quantitative agreement with experiments, the both the level alignment and work function changes. Our approach constitutes a new practical scheme for accurate and efficient calculations of the electronic structure of molecule-metal interfaces.
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Tsang, Sai-Wing; Chen, Song; So, Franky
2013-05-07
Using charge modulated electroabsorption spectroscopy (CMEAS), for the first time, the energy level alignment of a polymer:fullerene bulk heterojunction photovoltaic cell is directly measured. The charge-transfer excitons generated by the sub-bandgap optical pumping are coupled with the modulating electric field and introduce subtle changes in optical absorption in the sub-bandgap region. This minimum required energy for sub-bandgap charge genreation is defined as the effective bandgap. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
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Opitz, Andreas
2017-04-05
Planar organic heterojunctions are widely used in photovoltaic cells, light-emitting diodes, and bilayer field-effect transistors. The energy level alignment in the devices plays an important role in obtaining the aspired gap arrangement. Additionally, the π-orbital overlap between the involved molecules defines e.g. the charge-separation efficiency in solar cells due to charge-transfer effects. To account for both aspects, direct/inverse photoemission spectroscopy and near edge x-ray absorption fine structure spectroscopy were used to determine the energy level landscape and the molecular orientation at prototypical planar organic heterojunctions. The combined experimental approach results in a comprehensive model for the electronic and morphological characteristics of the interface between the two investigated molecular semiconductors. Following an introduction on heterojunctions used in devices and on energy levels of organic materials, the energy level alignment of planar organic heterojunctions will be discussed. The observed energy landscape is always determined by the individual arrangement between the energy levels of the molecules and the work function of the electrode. This might result in contact doping due to Fermi level pinning at the electrode for donor/acceptor heterojunctions, which also improves the solar cell efficiency. This pinning behaviour can be observed across an unpinned interlayer and results in charge accumulation at the donor/acceptor interface, depending on the transport levels of the respective organic semiconductors. Moreover, molecular orientation will affect the energy levels because of the anisotropy in ionisation energy and electron affinity and is influenced by the structural compatibility of the involved molecules at the heterojunction. High structural compatibility leads to π-orbital stacking between different molecules at a heterojunction, which is of additional interest for photovoltaic active interfaces and for ground-state charge-transfer.
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Energy Level Alignment of N-Doping Fullerenes and Fullerene Derivatives Using Air-Stable Dopant.
Bao, Qinye; Liu, Xianjie; Braun, Slawomir; Li, Yanqing; Tang, Jianxin; Duan, Chungang; Fahlman, Mats
2017-10-11
Doping has been proved to be one of the powerful technologies to achieve significant improvement in the performance of organic electronic devices. Herein, we systematically map out the interface properties of solution-processed air-stable n-type (4-(1,3-dimethyl-2,3-dihydro-1H-benzoimidazol-2-yl)phenyl) doping fullerenes and fullerene derivatives and establish a universal energy level alignment scheme for this class of n-doped system. At low doping levels at which the charge-transfer doping induces mainly bound charges, the energy level alignment of the n-doping organic semiconductor can be described by combining integer charger transfer-induced shifts with a so-called double-dipole step. At high doping levels, significant densities of free charges are generated and the charge flows between the organic film and the conducting electrodes equilibrating the Fermi level in a classic "depletion layer" scheme. Moreover, we demonstrate that the model holds for both n- and p-doping of π-backbone molecules and polymers. With the results, we provide wide guidance for identifying the application of the current organic n-type doping technology in organic electronics.
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Organic semiconductor density of states controls the energy level alignment at electrode interfaces
Oehzelt, Martin; Koch, Norbert; Heimel, Georg
2014-01-01
Minimizing charge carrier injection barriers and extraction losses at interfaces between organic semiconductors and metallic electrodes is critical for optimizing the performance of organic (opto-) electronic devices. Here, we implement a detailed electrostatic model, capable of reproducing the alignment between the electrode Fermi energy and the transport states in the organic semiconductor both qualitatively and quantitatively. Covering the full phenomenological range of interfacial energy level alignment regimes within a single, consistent framework and continuously connecting the limiting cases described by previously proposed models allows us to resolve conflicting views in the literature. Our results highlight the density of states in the organic semiconductor as a key factor. Its shape and, in particular, the energy distribution of electronic states tailing into the fundamental gap is found to determine both the minimum value of practically achievable injection barriers as well as their spatial profile, ranging from abrupt interface dipoles to extended band-bending regions. PMID:24938867
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Sarkar, Sunandan; Rajbanshi, Biplab; Sarkar, Pranab, E-mail: pranab.sarkar@visva-bharati.ac.in
2014-09-21
By using the density-functional tight binding method, we studied the electronic structure of CdSe quantum dot(QD)-buckminsterfullerene (C{sub 60}) hybrid systems as a function of both the size of the QD and concentration of the fullerene molecule. Our calculation reveals that the lowest unoccupied molecular orbital energy level of the hybrid CdSeQD-C{sub 60} systems lies on the fullerene moiety, whereas the highest occupied molecular orbital (HOMO) energy level lies either on the QD or the fullerene depending on size of the CdSe QD. We explored the possibility of engineering the energy level alignment by varying the size of the CdSe QD.more » With increase in size of the QD, the HOMO level is shifted upward and crosses the HOMO level of the C{sub 60}-thiol molecule resulting transition from the type-I to type-II band energy alignment. The density of states and charge density plot support these types of band gap engineering of the CdSe-C{sub 60} hybrid systems. This type II band alignment indicates the possibility of application of this nanohybrid for photovoltaic purpose.« less
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Energy level alignment at the methylammonium lead iodide/copper phthalocyanine interface
DOE Office of Scientific and Technical Information (OSTI.GOV)
Chen, Shi; Goh, Teck Wee; Sum, Tze Chien, E-mail: Alfred@ntu.edu.sg, E-mail: Tzechien@ntu.edu.sg
2014-08-01
The energy level alignment at the CH{sub 3}NH{sub 3}PbI{sub 3}/copper phthalocyanine (CuPc) interface is investigated by X-ray photoelectron spectroscopy (XPS) and ultraviolet photoelectron spectroscopy (UPS). XPS reveal a 0.3 eV downward band bending in the CuPc film. UPS validate this finding and further reveal negligible interfacial dipole formation – verifying the viability of vacuum level alignment. The highest occupied molecular orbital of CuPc is found to be closer to the Fermi level than the valance band maximum of CH{sub 3}NH{sub 3}PbI{sub 3}, facilitating hole transfer from CH{sub 3}NH{sub 3}PbI{sub 3} to CuPc. However, subsequent hole extraction from CuPc may bemore » impeded by the downward band bending in the CuPc layer.« less
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First-principles approach to calculating energy level alignment at aqueous semiconductor interfaces.
Kharche, Neerav; Muckerman, James T; Hybertsen, Mark S
2014-10-24
A first-principles approach is demonstrated for calculating the relationship between an aqueous semiconductor interface structure and energy level alignment. The physical interface structure is sampled using density functional theory based molecular dynamics, yielding the interface electrostatic dipole. The GW approach from many-body perturbation theory is used to place the electronic band edge energies of the semiconductor relative to the occupied 1b1 energy level in water. The application to the specific cases of nonpolar (101¯0) facets of GaN and ZnO reveals a significant role for the structural motifs at the interface, including the degree of interface water dissociation and the dynamical fluctuations in the interface Zn-O and O-H bond orientations. These effects contribute up to 0.5 eV.
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Quantum Dot Light-Emitting Devices: Beyond Alignment of Energy Levels
Zaiats, Gary; Ikeda, Shingo; Kinge, Sachin; ...
2017-08-25
Multinary semiconductor nanoparticles such as CuInS 2, AgInS 2, and the corresponding alloys with ZnS hold promise for designing future quantum dot light-emitting devices (QLED). The QLED architectures require matching of energy levels between the different electron and hole transport layers. In addition to energy level alignment, conductivity and charge transfer interactions within these layers determine the overall efficiency of QLED. By employing CuInS 2-ZnS QDs we succeeded in fabricating red-emitting QLED using two different hole-transporting materials, polyvinylcarbazole and poly(4- butylphenyldiphenylamine). Despite the similarity of the HOMO-LUMO energy levels of these two hole transport materials, the QLED devices exhibit distinctlymore » different voltage dependence. The difference in onset voltage and excited state interactions shows the complexity involved in selecting the hole transport materials for display devices.« less
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Quantum Dot Light-Emitting Devices: Beyond Alignment of Energy Levels
DOE Office of Scientific and Technical Information (OSTI.GOV)
Zaiats, Gary; Ikeda, Shingo; Kinge, Sachin
Multinary semiconductor nanoparticles such as CuInS 2, AgInS 2, and the corresponding alloys with ZnS hold promise for designing future quantum dot light-emitting devices (QLED). The QLED architectures require matching of energy levels between the different electron and hole transport layers. In addition to energy level alignment, conductivity and charge transfer interactions within these layers determine the overall efficiency of QLED. By employing CuInS 2-ZnS QDs we succeeded in fabricating red-emitting QLED using two different hole-transporting materials, polyvinylcarbazole and poly(4- butylphenyldiphenylamine). Despite the similarity of the HOMO-LUMO energy levels of these two hole transport materials, the QLED devices exhibit distinctlymore » different voltage dependence. The difference in onset voltage and excited state interactions shows the complexity involved in selecting the hole transport materials for display devices.« less
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First-principles approach to calculating energy level alignment at aqueous semiconductor interfaces
Kharche, Neerav; Muckerman, James T.; Hybertsen, Mark S.
2014-10-21
A first-principles approach is demonstrated for calculating the relationship between an aqueous semiconductor interface structure and energy level alignment. The physical interface structure is sampled using density functional theory based molecular dynamics, yielding the interface electrostatic dipole. The GW approach from many-body perturbation theory is used to place the electronic band edge energies of the semiconductor relative to the occupied 1 b₁ energy level in water. The application to the specific cases of nonpolar (101¯0 ) facets of GaN and ZnO reveals a significant role for the structural motifs at the interface, including the degree of interface water dissociation andmore » the dynamical fluctuations in the interface Zn-O and O-H bond orientations. As a result, these effects contribute up to 0.5 eV.« less
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Electronic energy level alignment at metal-molecule interfaces with a GW approach
NASA Astrophysics Data System (ADS)
Tamblyn, Isaac; Darancet, Pierre; Quek, Su Ying; Bonev, Stanimir A.; Neaton, Jeffrey B.
2011-11-01
Using density functional theory and many-body perturbation theory within a GW approximation, we calculate the electronic structure of a metal-molecule interface consisting of benzene diamine (BDA) adsorbed on Au(111). Through direct comparison with photoemission data, we show that a conventional G0W0 approach can underestimate the energy of the adsorbed molecular resonance relative to the Au Fermi level by up to 0.8 eV. The source of this discrepancy is twofold: a 0.7 eV underestimate of the gas phase ionization energy (IE), and a 0.2 eV overestimate of the Au work function. Refinements to self-energy calculations within the GW framework that account for deviations in both the Au work function and BDA gas-phase IE can result in an interfacial electronic level alignment in quantitative agreement with experiment.
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Size Effects in Dye-Sensitized TiO2 Clusters
NASA Astrophysics Data System (ADS)
Marom, Noa; Körzdörfer, Thomas; Ren, Xinguo; Tkatchenko, Alexandre; Chelikowsky, James
2014-03-01
The development of solar cells is driven by the need for clean and sustainable energy. Organic and dye sensitized cells are considered as promising technologies, particularly for large area, low cost applications. However, the efficiency of such cells is still far from the theoretical limit. Ab initio simulations may be used for computer-aided design of new materials and nano-structures for more efficient solar cells. It is essential to obtain an accurate description of the electronic structure, including the fundamental gaps and energy level alignment at the interfaces in the device active region. This requires going beyond ground-state DFT to the GW approximation. A recently developed GW method [PRB 86, 041110R (2012)] is applied to dye-sensitized TiO2 clusters [PRB 84, 245115 (2011)]. The effect of cluster size on the energy level alignment at the dye-TiO2 interface is discussed. With the increase in the TiO2 cluster size its gap narrows. The gap of the molecule attached to the cluster subsequently narrows due to screening. As a result, the energy level alignment at the interface changes in an unexpected way [Marom, Körzdörfer, Ren, Tkatchenko, Chelikowsky, to be published].
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Connecting Interface Structure to Energy Level Alignment at Aqueous Semiconductor Interfaces
NASA Astrophysics Data System (ADS)
Hybertsen, Mark
Understanding structure-function relationships at aqueous semiconductor interfaces presents fundamental challenges, including the discovery of the key interface structure motifs themselves. Important examples include the alignment of electrochemical redox levels with the semiconductor band edges and the identification of catalytic active sites. We have developed a multistep approach, initially demonstrated for GaN, ZnO and their alloys, motivated by measured high efficiency for photocatalytic water oxidation. The interface structure is simulated using ab initio molecular dynamics (AIMD). The calculated, average interface dipole is combined with the GW approach from many-body perturbation theory to calculate the energy level alignment between the semiconductor band edges and the centroid of the occupied 1b1 energy level of water and thus, the electrochemical levels. Cluster models are used to study reaction pathways. The emergent interface motif is the full (GaN) or partial (ZnO) dissociated interface water layer. Here I will focus on the aqueous interfaces to the stable TiO2 anatase (101) and rutile (110) facets. The AIMD calculations reveal interface water dissociation and reassociation processes through distinct pathways: one direct at the interface and the other via a spectator water molecule from the hydration layer. Comparisons between the two interfaces shows that the energy landscape for these pathways depends on the local hydrogen bonding patterns and the interplay with the interface template. Combined results from different initial conditions and AIMD temperatures demonstrate a partially dissociated interface water layer in both cases. Specifically for rutile, structure and the GW-based analysis of the interface energy level alignment agree with experiment. Finally, hole localization at different interface structure motifs will be discussed. Work performed in collaboration with J. Lyons, N. Kharche, M. Ertem and J. Muckerman, done in part at the CFN, which is a U.S. DOE Office of Science Facility, at BNL under Contract No. DE-SC0012704 and with resources from NERSC under Contract No. DE-AC02-05CH11231.
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Bao, Zhong-Min; Xu, Rui-Peng; Li, Chi; Xie, Zhong-Zhi; Zhao, Xin-Dong; Zhang, Yi-Bo; Li, Yan-Qing; Tang, Jian-Xin
2016-08-31
Charge transport at organic/inorganic hybrid contacts significantly affects the performance of organic optoelectronic devices because the unfavorable energy level offsets at these interfaces can hinder charge injection or extraction due to large barrier heights. Herein, we report a technologically relevant method to functionalize a traditional hole-transport layer of solution-processed nickel oxide (NiOx) with various interlayers. The photoemission spectroscopy measurements reveal the continuous tuning of the NiOx substrate work function ranging from 2.5 to 6.6 eV, enabling the alignment transition of energy levels between the Schottky-Mott limit and Fermi level pinning at the organic/composite NiOx interface. As a result, switching hole and electron transport for the active organic material on the composite NiOx layer is achieved due to the controlled carrier injection/extraction barriers. The experimental findings indicate that tuning the work function of metal oxides with optimum energy level offsets can facilitate the charge transport at organic/electrode contacts.
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Zu, Fengshuo; Amsalem, Patrick; Ralaiarisoa, Maryline; Schultz, Thorsten; Schlesinger, Raphael; Koch, Norbert
2017-11-29
Substantial variations in the electronic structure and thus possibly conflicting energetics at interfaces between hybrid perovskites and charge transport layers in solar cells have been reported by the research community. In an attempt to unravel the origin of these variations and enable reliable device design, we demonstrate that donor-like surface states stemming from reduced lead (Pb 0 ) directly impact the energy level alignment at perovskite (CH 3 NH 3 PbI 3-x Cl x ) and molecular electron acceptor layer interfaces using photoelectron spectroscopy. When forming the interfaces, it is found that electron transfer from surface states to acceptor molecules occurs, leading to a strong decrease in the density of ionized surface states. As a consequence, for perovskite samples with low surface state density, the initial band bending at the pristine perovskite surface can be flattened upon interface formation. In contrast, for perovskites with a high surface state density, the Fermi level is strongly pinned at the conduction band edge, and only minor changes in surface band bending are observed upon acceptor deposition. Consequently, depending on the initial perovskite surface state density, very different interface energy level alignment situations (variations over 0.5 eV) are demonstrated and rationalized. Our findings help explain the rather dissimilar reported energy levels at interfaces with perovskites, refining our understanding of the operating principles in devices comprising this material.
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Hollerer, Michael; Lüftner, Daniel; Hurdax, Philipp; Ules, Thomas; Soubatch, Serguei; Tautz, Frank Stefan; Koller, Georg; Puschnig, Peter; Sterrer, Martin; Ramsey, Michael G
2017-06-27
It is becoming accepted that ultrathin dielectric layers on metals are not merely passive decoupling layers, but can actively influence orbital energy level alignment and charge transfer at interfaces. As such, they can be important in applications ranging from catalysis to organic electronics. However, the details at the molecular level are still under debate. In this study, we present a comprehensive analysis of the phenomenon of charge transfer promoted by a dielectric interlayer with a comparative study of pentacene adsorbed on Ag(001) with and without an ultrathin MgO interlayer. Using scanning tunneling microscopy and photoemission tomography supported by density functional theory, we are able to identify the orbitals involved and quantify the degree of charge transfer in both cases. Fractional charge transfer occurs for pentacene adsorbed on Ag(001), while the presence of the ultrathin MgO interlayer promotes integer charge transfer with the lowest unoccupied molecular orbital transforming into a singly occupied and singly unoccupied state separated by a large gap around the Fermi energy. Our experimental approach allows a direct access to the individual factors governing the energy level alignment and charge-transfer processes for molecular adsorbates on inorganic substrates.
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Energy level alignment and band bending at organic interfaces
NASA Astrophysics Data System (ADS)
Seki, Kazuhiko; Oji, Hiroshi; Ito, Eisuke; Hayashi, Naoki; Ouchi, Yukio; Ishii, Hisao
1999-12-01
Recent progress in the study of the energy level alignment and band bending at organic interfaces is reviewed, taking the examples mainly from the results of the group of the authors using ultraviolet photoelectron spectroscopy (UPS), metastable atom electron spectroscopy (MAES), and Kelvin probe method (KPM). As for the energy level alignment right at the interface, the formation of an electric dipole layer is observed for most of the organic/metal interfaces, even when no significant chemical interaction is observed. The origin of this dipole layer is examined by accumulating the data of various combinations of organics and metals, and the results indicate combined contribution from (1) charge transfer (CT) between the organic molecule and the metal, and (2) pushback of the electrons spilled out from metal surface, for the case of nonpolar organic molecule physisorbed on metals. Other factors such as chemical interaction and the orientation of polar molecules are also pointed out. As for the band bending, the careful examination of the existence/absence of band bending of purified TPD* molecule deposited on various metals in ultrahigh vacuum (UHV) revealed negligible band bending up to 100 nm thickness, and also the failure of the establishment of Fermi level alignment between organic layer and the metals. The implications of these findings are discussed, in relation to the future prospects of the studies in this field. (*:N,N'- diphenyl-N,N'-(3-methylphenyl)-1,1'-biphenyl-4,4'-diamine).
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Deformation effect in the fast neutron total cross section of aligned /sup 59/Co
DOE Office of Scientific and Technical Information (OSTI.GOV)
Fasoli, U.; Pavan, P.; Toniolo, D.
1983-05-01
The variation of the total neutron cross section, ..delta..sigma/sub align/, on /sup 59/Co due to nuclear alignment of the target has been measured over the energy range from 0.8 to 20 MeV employing a cobalt single crystal with a 34% nuclear alignment. The results show that ..delta..sigma/sub align/ oscillates from a minimum of -5% at about 2.5 MeV to a maximum of +1% at about 10 MeV. The data were successfully fitted by optical model coupled-channel calculations. The coupling terms were deduced from a model representing the /sup 59/Co nucleus as a vibrational /sup 60/Ni core coupled to a protonmore » hole in a (1f/sub 7/2/) shell, without free parameters. The optical model parameters were determined by fitting the total cross section, which was independently measured. The theoretical calculations show that, at lower energies, ..delta..sigma/sub align/ depends appreciably on the coupling with the low-lying levels.« less
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NASA Astrophysics Data System (ADS)
Lyu, Lu; Niu, Dongmei; Xie, Haipeng; Cao, Ningtong; Zhang, Hong; Zhang, Yuhe; Liu, Peng; Gao, Yongli
2016-01-01
Combining ultraviolet photoemission spectroscopy, X-ray photoemission spectroscopy, atomic force microscopy, and X-ray diffraction measurements, we performed a systematic investigation on the correlation of energy level alignment, film growth, and molecular orientation of 2,7-diocty[1]benzothieno[3,2-b]benzothiophene (C8-BTBT) on highly oriented pyrolytic graphite. The molecules lie down in the first layer and then stand up from the second layer. The ionization potential shows a sharp decrease from the lying down region to the standing up region. When C8-BTBT molecules start standing up, unconventional energy level band-bending-like shifts are observed as the film thickness increases. These shifts are ascribed to gradual decreasing of the molecular tilt angle about the substrate normal with the increasing film thickness.
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Lyu, Lu; Niu, Dongmei; Xie, Haipeng; Cao, Ningtong; Zhang, Hong; Zhang, Yuhe; Liu, Peng; Gao, Yongli
2016-01-21
Combining ultraviolet photoemission spectroscopy, X-ray photoemission spectroscopy, atomic force microscopy, and X-ray diffraction measurements, we performed a systematic investigation on the correlation of energy level alignment, film growth, and molecular orientation of 2,7-diocty[1]benzothieno[3,2-b]benzothiophene (C8-BTBT) on highly oriented pyrolytic graphite. The molecules lie down in the first layer and then stand up from the second layer. The ionization potential shows a sharp decrease from the lying down region to the standing up region. When C8-BTBT molecules start standing up, unconventional energy level band-bending-like shifts are observed as the film thickness increases. These shifts are ascribed to gradual decreasing of the molecular tilt angle about the substrate normal with the increasing film thickness.
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Lyu, Lu; Niu, Dongmei, E-mail: mayee@csu.edu.cnmailto; Xie, Haipeng
Combining ultraviolet photoemission spectroscopy, X-ray photoemission spectroscopy, atomic force microscopy, and X-ray diffraction measurements, we performed a systematic investigation on the correlation of energy level alignment, film growth, and molecular orientation of 2,7-diocty[1]benzothieno[3,2-b]benzothiophene (C8-BTBT) on highly oriented pyrolytic graphite. The molecules lie down in the first layer and then stand up from the second layer. The ionization potential shows a sharp decrease from the lying down region to the standing up region. When C8-BTBT molecules start standing up, unconventional energy level band-bending-like shifts are observed as the film thickness increases. These shifts are ascribed to gradual decreasing of the molecularmore » tilt angle about the substrate normal with the increasing film thickness.« less
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The role of charge transfer in the energy level alignment at the pentacene/C60 interface.
Beltrán, J; Flores, F; Ortega, J
2014-03-07
Understanding the mechanism of energy level alignment at organic-organic interfaces is a crucial line of research to optimize applications in organic electronics. We address this problem for the C60-pentacene interface by performing local-orbital Density Functional Theory (DFT) calculations, including the effect of the charging energies on the energy gap of both organic materials. The results are analyzed within the induced density of interface states (IDIS) model. We find that the induced interface potential is in the range of 0.06-0.10 eV, in good agreement with the experimental evidence, and that such potential is mainly induced by the small, but non-negligible, charge transfer between the two compounds and the multipolar contribution associated with pentacene. We also suggest that an appropriate external intercompound potential could create an insulator-metal transition at the interface.
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Origin of the energy level alignment at organic/organic interfaces: The role of structural defects
NASA Astrophysics Data System (ADS)
Bussolotti, Fabio; Yang, Jinpeng; Hinderhofer, Alexander; Huang, Yuli; Chen, Wei; Kera, Satoshi; Wee, Andrew T. S.; Ueno, Nobuo
2014-03-01
In this paper, the electronic properties of as-deposited and N2-exposedCuPc/F16CuPc interface, a prototype system for organic photovoltaic applications, are investigated by using ultralow background, high-sensitivity photoemission spectroscopy. It is found that (i) N2 exposure significantly modifies the energy level alignment (ELA) at the interface between CuPc and F16CuPc layer and (ii) the direction of the N2-induced energy level shift of the CuPc depends on the position of the Fermi level (EF) in the CuPc highest occupied molecular orbital-lowest unoccupied molecular orbital gap of the as-deposited film. These observations are related to the changes in the density of gap states (DOGS) produced by structural imperfections in the molecular packing geometry, as introduced by the N2 penetration into the CuPc layer. This result demonstrates the key role of structure-induced DOGS in controlling the ELA at organic/organic interfaces.
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High scale flavor alignment in two-Higgs doublet models and its phenomenology
Gori, Stefania; Haber, Howard E.; Santos, Edward
2017-06-21
The most general two-Higgs doublet model (2HDM) includes potentially large sources of flavor changing neutral currents (FCNCs) that must be suppressed in order to achieve a phenomenologically viable model. The flavor alignment ansatz postulates that all Yukawa coupling matrices are diagonal when expressed in the basis of mass-eigenstate fermion fields, in which case tree-level Higgs-mediated FCNCs are eliminated. In this work, we explore models with the flavor alignment condition imposed at a very high energy scale, which results in the generation of Higgs-mediated FCNCs via renormalization group running from the high energy scale to the electroweak scale. Using the currentmore » experimental bounds on flavor changing observables, constraints are derived on the aligned 2HDM parameter space. In the favored parameter region, we analyze the implications for Higgs boson phenomenology.« less
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Hole localization, water dissociation mechanisms, and band alignment at aqueous-titania interfaces
NASA Astrophysics Data System (ADS)
Lyons, John L.
Photocatalytic water splitting is a promising method for generating clean energy, but materials that can efficiently act as photocatalysts are scarce. This is in part due to the fact that exposure to water can strongly alter semiconductor surfaces and therefore photocatalyst performance. Many materials are not stable in aqueous environments; in other cases, local changes in structure may occur, affecting energy-level alignment. Even in the simplest case, dynamic fluctuations modify the organization of interface water. Accounting for such effects requires knowledge of the dominant local structural motifs and also accurate semiconductor band-edge positions, making quantitative prediction of energy-level alignments computationally challenging. Here we employ a combined theoretical approach to study the structure, energy alignment, and hole localization at aqueous-titania interfaces. We calculate the explicit aqueous-semiconductor interface using ab initio molecular dynamics, which provides the fluctuating atomic structure, the extent of water dissociation, and the resulting electrostatic potential. For both anatase and rutile TiO2 we observe spontaneous water dissociation and re-association events that occur via distinct mechanisms. We also find a higher-density water layer occurring on anatase. In both cases, we find that the second monolayer of water plays a crucial role in controlling the extent of water dissociation. Using hybrid functional calculations, we then investigate the propensity for dissociated waters to stabilize photo-excited carriers, and compare the results of rutile and anatase aqueous interfaces. Finally, we use the GW approach from many-body perturbation theory to obtain the position of semiconductor band edges relative to the occupied 1b1 level and thus the redox levels of water, and examine how local structural modifications affect these offsets. This work was performed in collaboration with N. Kharche, M. Z. Ertem, J. T. Muckerman, and M. S. Hybertsen. It made use of resources at the Center for Functional Nanomaterials, which is a U.S. DOE Office of Science Facility, at Brookhaven National Lab.
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NASA Astrophysics Data System (ADS)
Tsai, K. Y. F.; Helander, M. G.; Lu, Z. H.
2009-04-01
Organic-inorganic hybrid heterojunctions are critical for the integration of organic electronics with traditional Si and III-V semiconductor microelectronics. The amorphous nature of organic semiconductors eliminates the stringent lattice-matching requirements in semiconductor monolithic growth. However, as of yet it is unclear what driving forces dictate the energy-level alignment at hybrid organic-inorganic heterojunctions. Using photoelectron spectroscopy we investigate the energy-level alignment at the hybrid organic-inorganic heterojunction formed between S-passivated InP(100) and several commonly used hole injection/transport molecules, namely, copper phthalocyanine (CuPc), N ,N'-diphenyl-N ,N'-bis-(1-naphthyl)-1-1'-biphenyl-4,4'-diamine (α-NPD), and fullerene (C60). The energy-level alignment at the hybrid organic-inorganic heterojunction is found to be consistent with traditional interface dipole theory, originally developed to describe Schottky contacts. Contrary to conventional wisdom, hole injection from S-passivated InP(100) into an organic semiconductor is found to originate from interface states at or near the Fermi level, rather than from the valance band maximum of the semiconductor. As a result the barrier height for hole injection is defined by the offset between the surface Fermi level of the S-passivated InP(100) and the highest occupied molecular orbital of the organic. This finding sheds new light on the unusual trend in device performance reported in literature for such hybrid organic-inorganic heterojunction devices.
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Li, Huashan; Lin, Zhibin; Lusk, Mark T; Wu, Zhigang
2014-10-21
The universal and fundamental criteria for charge separation at interfaces involving nanoscale materials are investigated. In addition to the single-quasiparticle excitation, all the two-quasiparticle effects including exciton binding, Coulomb stabilization, and exciton transfer are considered, which play critical roles on nanoscale interfaces for optoelectronic applications. We propose a scheme allowing adding these two-quasiparticle interactions on top of the single-quasiparticle energy level alignment for determining and illuminating charge separation at nanoscale interfaces. Employing the many-body perturbation theory based on Green's functions, we quantitatively demonstrate that neglecting or simplifying these crucial two-quasiparticle interactions using less accurate methods is likely to predict qualitatively incorrect charge separation behaviors at nanoscale interfaces where quantum confinement dominates.
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NASA Astrophysics Data System (ADS)
Richter, J. H.; Karlsson, P. G.; Sandell, A.
2008-05-01
A TiO2-ZrO2 film with laterally graded stoichiometry has been prepared by metal-organic chemical vapor deposition in ultrahigh vacuum. The film was characterized in situ using synchrotron radiation photoelectron spectroscopy (PES) and x-ray absorption spectroscopy. PES depth profiling clearly shows that Ti ions segregate toward the surface region when mixed with ZrO2. The binding energy of the ZrO2 electronic levels is constant with respect to the local vacuum level. The binding energy of the TiO2 electronic levels is aligned to the Fermi level down to a Ti /Zr ratio of about 0.5. At a Ti /Zr ratio between 0.1 and 0.5, the TiO2 related electronic levels become aligned to the local vacuum level. The addition of small amounts of TiO2 to ZrO2 results in a ZrO2 band alignment relative to the Fermi level that is less asymmetric than for pure ZrO2. The band edge positions shift by -0.6eV for a Ti /Zr ratio of 0.03. This is explained in terms of an increase in the work function when adding TiO2, an effect that becomes emphasized by Ti surface segregation.
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Thermoelectricity in fullerene-metal heterojunctions.
Yee, Shannon K; Malen, Jonathan A; Majumdar, Arun; Segalman, Rachel A
2011-10-12
Thermoelectricty in heterojunctions, where a single-molecule is trapped between metal electrodes, has been used to understand transport properties at organic-inorganic interfaces. (1) The transport in these systems is highly dependent on the energy level alignment between the molecular orbitals and the Fermi level (or work function) of the metal contacts. To date, the majority of single-molecule measurements have focused on simple small molecules where transport is dominated through the highest occupied molecular orbital. (2, 3) In these systems, energy level alignment is limited by the absence of electrode materials with low Fermi levels (i.e., large work functions). Alternatively, more controllable alignment between molecular orbitals and the Fermi level can be achieved with molecules whose transport is dominated by the lowest unoccupied molecular orbital (LUMO) because of readily available metals with lower work functions. Herein, we report molecular junction thermoelectric measurements of fullerene molecules (i.e., C(60), PCBM, and C(70)) trapped between metallic electrodes (i.e., Pt, Au, Ag). Fullerene junctions demonstrate the first strongly n-type molecular thermopower corresponding to transport through the LUMO, and the highest measured magnitude of molecular thermopower to date. While the electronic conductance of fullerenes is highly variable, due to fullerene's variable bonding geometries with the electrodes, the thermopower shows predictable trends based on the alignment of the LUMO with the work function of the electrodes. Both the magnitude and trend of the thermopower suggest that heterostructuring organic and inorganic materials at the nanoscale can further enhance thermoelectric performance, therein providing a new pathway for designing thermoelectric materials.
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Structure of 29F in the rotation-aligned coupling scheme of the particle-rotor model
DOE Office of Scientific and Technical Information (OSTI.GOV)
Macchiavelli, A. O.; Crawford, H. L.; Fallon, P.
Recent results from RIKEN/RIBF on the low-lying level structure of 29F are interpreted within the Particle-Rotor Model. We show that the experimental data can be understood in the Rotation-aligned Coupling Scheme, with the 5/2 + ground state as the bandhead of a decoupled band. In this picture, the energy of the observed 1/2more » $$+\\atop{1}$$ state correlates strongly with the rotational energy of the core and provides an estimate of the 2 + energy in 28O. Our analysis suggests a moderate deformation, ϵ 2 ~ 0.16, and places the 2 + in 28O at ~ 2.5 MeV.« less
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Structure of 29F in the rotation-aligned coupling scheme of the particle-rotor model
Macchiavelli, A. O.; Crawford, H. L.; Fallon, P.; ...
2017-10-23
Recent results from RIKEN/RIBF on the low-lying level structure of 29F are interpreted within the Particle-Rotor Model. We show that the experimental data can be understood in the Rotation-aligned Coupling Scheme, with the 5/2 + ground state as the bandhead of a decoupled band. In this picture, the energy of the observed 1/2more » $$+\\atop{1}$$ state correlates strongly with the rotational energy of the core and provides an estimate of the 2 + energy in 28O. Our analysis suggests a moderate deformation, ϵ 2 ~ 0.16, and places the 2 + in 28O at ~ 2.5 MeV.« less
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NASA Astrophysics Data System (ADS)
Sinha, Sumona; Wang, C.-H.; Mukherjee, M.
2017-07-01
This paper addresses the impact of electrode contaminations on the interfacial energy level alignment, the molecular conformation, orientation and surface morphology deposited organic film at organic semiconductor/noble metal interfaces by varying of film thickness from sub-monolayer to multilayer, which currently draws significant attention with regard to its application in organic electronics. The UHV clean Ag and unclean Ag were employed as substrate whereas rubrene was used as an organic semiconducting material. The photoelectron spectroscopy (XPS and UPS) was engaged to investigate the evolution of interfacial energetics; polarization dependent near edge x-ray absorption fine structure spectroscopy (NEXAFS) was employed to understand the molecular conformation as well as orientation whereas atomic force microscopy (AFM) was used to investigate the surface morphologies of the films. The adventitious contamination layer was acted as a spacer layer between clean Ag substrate surface and rubrene molecular layer. As a consequence, hole injection barrier height, interface dipole as well as molecular-conformation, molecular-orientation and surface morphology of rubrene thin films were found to depend on the cleanliness of Ag substrate. The results have important inferences about the understanding of the impact of substrate contamination on the energy level alignment, the molecular conformation as well as orientation and surface morphology of deposited rubrene thin film at rubrene/Ag interfaces and are beneficial for the improvement of the device performance.
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Calcium doped MAPbI3 with better energy state alignment in perovskite solar cells
NASA Astrophysics Data System (ADS)
Lu, Chaojie; Zhang, Jing; Hou, Dagang; Gan, Xinlei; Sun, Hongrui; Zeng, Zhaobing; Chen, Renjie; Tian, Hui; Xiong, Qi; Zhang, Ying; Li, Yuanyuan; Zhu, Yuejin
2018-05-01
The organic-inorganic perovskite material with better energy alignment in the solar cell device will have a profound impact on the solar cell performance. It is valuable to tune the energy states by element substitution and doping in perovskites. Here, we present that Ca2+ is incorporated into CH3NH3PbI3, which up-shifts the valence band maximum and the conduction band minimum, leading to a difference between the bandgap and the Fermi level in the device. Consequently, Ca2+ incorporation results in an enhancement of the photovoltage and photocurrent, achieving a summit efficiency of 18.3% under standard 1 sun (AM 1.5). This work reveals the doped perovskite to improve the solar cell performance by tuning the energy state.
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Interface Structure of MoO3 on Organic Semiconductors
White, Robin T.; Thibau, Emmanuel S.; Lu, Zheng-Hong
2016-01-01
We have systematically studied interface structure formed by vapor-phase deposition of typical transition metal oxide MoO3 on organic semiconductors. Eight organic hole transport materials have been used in this study. Ultraviolet photoelectron spectroscopy and X-ray photoelectron spectroscopy are used to measure the evolution of the physical, chemical and electronic structure of the interfaces at various stages of MoO3 deposition on these organic semiconductor surfaces. For the interface physical structure, it is found that MoO3 diffuses into the underlying organic layer, exhibiting a trend of increasing diffusion with decreasing molecular molar mass. For the interface chemical structure, new carbon and molybdenum core-level states are observed, as a result of interfacial electron transfer from organic semiconductor to MoO3. For the interface electronic structure, energy level alignment is observed in agreement with the universal energy level alignment rule of molecules on metal oxides, despite deposition order inversion. PMID:26880185
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NASA Astrophysics Data System (ADS)
Ruggieri, Charles M.
Modern devices such as organic light emitting diodes use organic/oxide and organic/metal interfaces for crucial processes such as charge injection and charge transfer. Understanding fundamental physical processes occurring at these interfaces is essential to improving device performance. The ultimate goal of studying such interfaces is to form a predictive model of interfacial interactions, which has not yet been established. To this end, this thesis focuses on obtaining a better understanding of fundamental physical interactions governing molecular self-assembly and electronic energy level alignment at organic/metal and organic/oxide interfaces. This is accomplished by investigating both the molecular adsorption geometry using scanning tunneling microscopy, as well as the electronic structure at the interface using direct and inverse photoemission spectroscopy, and analyzing the results in the context of first principles electronic structure calculations. First, we study the adsorption geometry of zinc tetraphenylporphyrin (ZnTPP) molecules on three noble metal surfaces: Au(111), Ag(111), and Ag(100). These surfaces were chosen to systematically compare the molecular self-assembly and adsorption behavior on two metals of the same surface symmetry and two surface symmetries of one metal. From this investigation, we improve the understanding of self-assembly at organic/metal interfaces and the relative strengths of competing intermolecular and molecule-substrate interactions that influence molecular adsorption geometry. We then investigate the electronic structure of the ZnTPP/Au(111), Ag(111), and Ag(100) interfaces as examples of weakly-interacting systems. We compare these cases to ZnTPP on TiO2(110), a wide-bandgap oxide semiconductor, and explain the intermolecular and molecule-substrate interactions that determine the electronic energy level alignment at the interface. Finally we study tetracyanoquinodimethane (TCNQ), a strong electron acceptor, on TiO2(110), which exhibits chemical hybridization accompanied by molecular distortion, as well as extreme charge transfer resulting in the development of a space charge layer in the oxide. Thus, we present a broad experimental and theoretical perspective on the study of organic/metal and organic/oxide interfaces, elucidating fundamental physical interactions that govern molecular organization and energy level alignment.
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Yun, Dong-Jin; Shin, Weon-Ho; Bulliard, Xavier; Park, Jong Hwan; Kim, Seyun; Chung, Jae Gwan; Kim, Yongsu; Heo, Sung; Kim, Seong Heon
2016-08-26
A novel, direct method for the characterization of the energy level alignments at bulk-heterojunction (BHJ)/electrode interfaces on the basis of electronic spectroscopy measurements is proposed. The home-made in situ photoemission system is used to perform x-ray/ultraviolet photoemission spectroscopy (XPS/UPS), reflection electron energy loss spectroscopy (REELS) and inverse photoemission spectroscopy of organic-semiconductors (OSCs) deposited onto a Au substrate. Through this analysis system, we are able to obtain the electronic structures of a boron subphthalocyanine chloride:fullerene (SubPC:C60) BHJ and those of the separate OSC/electrode structures (SubPC/Au and C60/Au). Morphology and chemical composition analyses confirm that the original SubPC and C60 electronic structures remain unchanged in the electrodes prepared. Using this technique, we ascertain that the position and area of the nearest peak to the Fermi energy (EF = 0 eV) in the UPS (REELS) spectra of SubPC:C60 BHJ provide information on the highest occupied molecular orbital level (optical band gap) and combination ratio of the materials, respectively. Thus, extracting the adjusted spectrum from the corresponding SubPC:C60 BHJ UPS (REELS) spectrum reveals its electronic structure, equivalent to that of the C60 materials. This novel analytical approach allows complete energy-level determination for each combination ratio by separating its electronic structure information from the BHJ spectrum.
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First-principles calculation of electronic energy level alignment at electrochemical interfaces
NASA Astrophysics Data System (ADS)
Azar, Yavar T.; Payami, Mahmoud
2017-08-01
Energy level alignment at solid-solvent interfaces is an important step in determining the properties of electrochemical systems. The positions of conduction and valence band edges of a semiconductor are affected by its environment. In this study, using first-principles DFT calculation, we have determined the level shifts of the semiconductors TiO2 and ZnO at the interfaces with MeCN and DMF solvent molecules. The level shifts of semiconductor are obtained using the potential difference between the clean and exposed surfaces of asymmetric slabs. In this work, neglecting the effects of present ions in the electrolyte solution, we have shown that the solvent molecules give rise to an up-shift for the levels, and the amount of this shift varies with coverage. It is also shown that the shapes of density of states do not change sensibly near the gap. Molecular dynamics simulations of the interface have shown that at room temperatures the semiconductor surface is not fully covered by the solvent molecules, and one must use intermediate values in an static calculations.
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Chen, Z H; Yeung, S Y; Li, H; Qian, J C; Zhang, W J; Li, Y Y; Bello, I
2012-05-21
ZnO/Zn(1-x)Pb(x)Se core-shell nanowires (NWs) have been synthesized by a solution based surface ion transfer method at various temperatures. The energy dispersive spectroscopic (EDS) mapping of single NWs suggests that the Zn, Pb and Se atoms are uniformly distributed in their shell layers. The ternary Zn(1-x)Pb(x)Se layers with tunable bandgaps extend the band-edge of optical absorption from 450 nm to 700 nm contrasting with the binary ZnSe layers. The ultraviolet photoelectron spectroscopic (UPS) analysis reveals a transition from the type I to type II band alignment when the x fraction decreases from 0.66 to the value of 0.36 in the nanoshell layers. This quantitative investigation of electronic energy levels at ZnO and Zn(1-x)Pb(x)Se interfaces indicates that the proper type II band alignment is well suited for photovoltaic energy conversion. The photovoltaic cells comprising a ZnO/Zn(1-x)Pb(x)Se nano-heterojunction with the optimized Pb content are expected to be more efficient than the devices sensitized by binary ZnSe or PbSe.
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Shchurova, L Yu; Kulbachinskii, V A
2011-03-01
We investigate energy levels, thermodynamic, transport and magnetotransport properties of holes in GaAs structure with quantum well InGaAs delta-doped by C and Mn. We present self-consistent calculations for energy levels in the quantum well for different degrees of ionization of Mn impurity. The magnetoresistance of holes in the quantum well is calculated. We explain observed negative magnetoresistance by the reduction of spin-flip scattering on magnetic ions due to aligning of spins with magnetic field.
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9.0% power conversion efficiency from ternary all-polymer solar cells
Li, Zhaojun; Xu, Xiaofeng; Zhang, Wei; ...
2017-01-01
High-performance ternary all-polymer solar cells with outstanding efficiency of 9.0% are realized by incorporating two donor and one acceptor polymers with complementary absorption and proper energy level alignment.
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Fan, Haibo, E-mail: hbfan@nwu.edu.cn, E-mail: liusz@snnu.edu.cn; School of Physics, Northwest University, Xi’an 710069; Yang, Zhou
2016-01-15
The energy band alignment between pulsed-laser-deposited TiO{sub 2} and FTO was firstly characterized using high-resolution X-ray photoelectron spectroscopy. A valence band offset (VBO) of 0.61 eV and a conduction band offset (CBO) of 0.29 eV were obtained across the TiO{sub 2}/FTO heterointerface. With annealing process, the VBO and CBO across the heterointerface were found to be -0.16 eV and 1.06 eV, respectively, with the alignment transforming from type-I to type-II. The difference in the band alignment is believed to be dominated by the core level down-shift of the FTO substrate, which is a result of the oxidation of Sn. Current-voltagemore » test has verified that the band alignment has a significant effect on the current transport of the heterojunction.« less
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Liang, Zhimin; Su, Mingze; Zhou, Yangyang; Gong, Li; Zhao, Chuanxi; Chen, Keqiu; Xie, Fangyan; Zhang, Weihong; Chen, Jian; Liu, Pengyi; Xie, Weiguang
2015-11-07
The interfacial reaction and energy level alignment at the Si/transition metal oxide (TMO, including MoO3-x, V2O5-x, WO3-x) heterojunction are systematically investigated. We confirm that the interfacial reaction appears during the thermal deposition of TMO, with the reaction extent increasing from MoO3-x, to V2O5-x, and to WO3-x. The reaction causes the surface oxidation of silicon for faster electron/hole recombination, and the reduction of TMO for effective hole collection. The photovoltaic performance of the Si/TMO heterojunction devices is affected by the interface reaction. MoO3-x are the best hole selecting materials that induce least surface oxidation but strongest reduction. Compared with H-passivation, methyl group passivation is an effective way to reduce the interface reaction and improve the interfacial energy level alignment for better electron and hole collection.
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Kobayashi, Toshiki; Arabian, Adam K.; Orendurff, Michael S.; Rosenbaum-Chou, Teri G.; Boone, David A.
2014-01-01
Background Energy storage and return feet are designed for active amputees. However, little is known about the socket reaction moments in transtibial prostheses with energy storage and return feet. The aim of this study was to investigate the effect of alignment changes on the socket reaction moments during gait while using the energy storage and return feet. Methods A Smart Pyramid™ was used to measure the socket reaction moments in 10 subjects with transtibial prostheses while walking under 25 alignment conditions, including a nominal alignment (as defined by conventional clinical methods), as well as angle malalignments of 2°, 4° and 6° (flexion, extension, abduction, and adduction) and translation malalignments of 5mm, 10mm and 15mm (anterior, posterior, lateral, and medial) referenced from the nominal alignment. The socket reaction moments of the nominal alignment were compared with each malalignment. Findings Both coronal and sagittal alignment changes demonstrated systematic effects on the socket reaction moments. In the sagittal plane, angle and translation alignment changes demonstrated significant differences (P<0.05) in the minimum moment, the moment at 45% of stance and the maximum moment for some comparisons. In the coronal plane, angle and translation alignment changes demonstrated significant differences (P<0.05) in the moment at 30% and 75% of stance for all comparisons. Interpretation The alignment may have systematic effects on the socket reaction moments in transtibial prostheses with energy storage and return feet. The socket reaction moments could potentially be a useful biomechanical parameter to evaluate the alignment of the transtibial prostheses. PMID:24315709
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Anchoring energy of photo-sensitive polyimide alignment film containing methoxy cinnamate
NASA Astrophysics Data System (ADS)
Kim, Suyoung; Shin, Sung Eui; Shin, DongMyung
2010-02-01
Photosensitive polyimide containing 2-methoxy cinnamate was synthesized for photo-alignment layer of liquid crystals (LCs). 2-Methoxy cinnamic acid was confirmed photo-sensitive material by linearly polarized UV light. We studied that effect of polarized UV light on rubbed polyimide film. Anchoring energy of liquid crystal with aligning surface was measured. Irradiation of depolarized UV light on rubbed Polyimide film suppressed effective anchoring energy. Linearly polarized UV light on rubbed polyimide film controlled anchoring energy effectively. Polyimide film containing 2-methoxy cinnamate can control the photo-alignment layer easily due to its photo-sensitivity.
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Electrostatically Induced Carbon Nanotube Alignment for Polymer Composite Applications
NASA Astrophysics Data System (ADS)
Chapkin, Wesley Aaron
We have developed a non-invasive technique utilizing polarized Raman spectroscopy to measure changes in carbon nanotube (CNT) alignment in situ and in real time in a polymer matrix. With this technique, we have confirmed the prediction of faster alignment for CNTs in higher electric fields. Real-time polarized Raman spectroscopy also allows us to demonstrate the loss of CNT alignment that occurs after the electric field is removed, which reveals the need for fast polymerization steps or the continued application of the aligning force during polymerization to lock in CNT alignment. Through a study on the effect of polymer viscosity on the rate of CNT alignment, we have determined that shear viscosity serves as the controlling mechanism for CNT rotation. This finding matches literature modeling of rigid rod mobility in a polymer melt and demonstrates that the rotational mobility of CNTs can be explained by a continuum model even though the diameters of single-walled CNTs are 1-2 nm. The viscosity dependence indicates that the manipulation of temperature (and indirectly viscosity) will have a direct effect on the rate of CNT alignment, which could prove useful in expediting the manufacturing of CNT-reinforced composites cured at elevated temperatures. Using real-time polarized Raman spectroscopy, we also demonstrate that electric fields of various strengths lead not only to different speeds of CNT rotation but also to different degrees of alignment. We hypothesize that this difference in achievable alignment results from discrete populations of nanotubes based on their length. The results are then explained by balancing the alignment energy for a given electric field strength with the randomizing thermal energy of the system. By studying the alignment dynamics of different CNT length distributions, we show that different degrees of alignment achieved as a function of the applied electric field strength are directly related to the square of the nanotube length. This finding matches an electrostatic potential energy model for CNT rotation. Lastly, we investigate the effects of conductive carbon fibers on electrostatically induced alignment of CNTs within carbon fiber composites. The relative electric field strength throughout the composite is modeled using COMSOL Multiphysics. We show the ability to generate enhanced electric field gradients within the gaps between carbon fibers for various fiber orientations. Using polarized Raman spectroscopy, increased levels of CNT alignment are observed between carbon fiber tows, which is consistent with the modeled higher electric field strengths in these regions. These findings could potentially lead to the development of carbon fiber composites with CNT additions that selectively enhance the composite properties outside the carbon fiber interphase in the neat epoxy.
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Partial Automated Alignment and Integration System
NASA Technical Reports Server (NTRS)
Kelley, Gary Wayne (Inventor)
2014-01-01
The present invention is a Partial Automated Alignment and Integration System (PAAIS) used to automate the alignment and integration of space vehicle components. A PAAIS includes ground support apparatuses, a track assembly with a plurality of energy-emitting components and an energy-receiving component containing a plurality of energy-receiving surfaces. Communication components and processors allow communication and feedback through PAAIS.
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Kobayashi, Toshiki; Arabian, Adam K; Orendurff, Michael S; Rosenbaum-Chou, Teri G; Boone, David A
2014-01-01
Energy storage and return feet are designed for active amputees. However, little is known about the socket reaction moments in transtibial prostheses with energy storage and return feet. The aim of this study was to investigate the effect of alignment changes on the socket reaction moments during gait while using the energy storage and return feet. A Smart Pyramid™ was used to measure the socket reaction moments in 10 subjects with transtibial prostheses while walking under 25 alignment conditions, including a nominal alignment (as defined by conventional clinical methods), as well as angle malalignments of 2°, 4° and 6° (flexion, extension, abduction, and adduction) and translation malalignments of 5mm, 10mm and 15mm (anterior, posterior, lateral, and medial) referenced from the nominal alignment. The socket reaction moments of the nominal alignment were compared with each malalignment. Both coronal and sagittal alignment changes demonstrated systematic effects on the socket reaction moments. In the sagittal plane, angle and translation alignment changes demonstrated significant differences (P<0.05) in the minimum moment, the moment at 45% of stance and the maximum moment for some comparisons. In the coronal plane, angle and translation alignment changes demonstrated significant differences (P<0.05) in the moment at 30% and 75% of stance for all comparisons. The alignment may have systematic effects on the socket reaction moments in transtibial prostheses with energy storage and return feet. The socket reaction moments could potentially be a useful biomechanical parameter to evaluate the alignment of the transtibial prostheses. Copyright © 2013 Elsevier Ltd. All rights reserved.
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Morphing Downwind-Aligned Rotor Concept Based on a 13-MW Wind Turbine
DOE Office of Scientific and Technical Information (OSTI.GOV)
Ichter, Brian; Steele, Adam; Loth, Eric
To alleviate the mass-scaling issues associated with conventional upwind rotors of extreme-scale wind turbines (>/=10 MW), a morphing downwind-aligned rotor (MoDaR) concept is proposed herein. The concept employs a downwind rotor with blades whose elements are stiff (no intentional flexibility) but with hub-joints that can be unlocked to allow for moment-free downwind alignment. Aligning the combination of gravitational, centrifugal and thrust forces along the blade path reduces downwind cantilever loads, resulting in primarily tensile loading. For control simplicity, the blade curvature can be fixed with a single morphing degree of freedom using a near-hub joint for coning angle: 22 degreesmore » at rated conditions. The conventional baseline was set as the 13.2-MW Sandia 100-m all glass blade in a three-bladed upwind configuration. To quantify potential mass savings, a downwind load-aligning, two-bladed rotor was designed. Because of the reduced number of blades, the MoDaR concept had a favorable 33% mass reduction. The blade reduction and coning led to a reduction in rated power, but morphing increased energy capture at lower speeds such that both the MoDaR and conventional rotors have the same average power: 5.4 MW. A finite element analysis showed that quasi-steady structural stresses could be reduced, over a range of operating wind speeds and azimuthal angles, despite the increases in loading per blade. However, the concept feasibility requires additional investigation of the mass, cost and complexity of the morphing hinge, the impact of unsteady aeroelastic influence because of turbulence and off-design conditions, along with system-level Levelized Cost of Energy analysis.« less
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Malenda, R F; Price, T J; Stevens, J; Uppalapati, S L; Fragale, A; Weiser, P M; Kuczala, A; Talbi, D; Hickman, A P
2015-06-14
We have performed extensive calculations to investigate thermal energy, rotationally inelastic collisions of NaK (A(1)Σ(+)) with He. We determined a potential energy surface using a multi-reference configuration interaction wave function as implemented by the GAMESS electronic structure code, and we have performed coupled channel scattering calculations using the Arthurs and Dalgarno formalism. We also calculate the Grawert coefficients B(λ)(j, j') for each j → j' transition. These coefficients are used to determine the probability that orientation and alignment are preserved in collisions taking place in a cell environment. The calculations include all rotational levels with j or j' between 0 and 50, and total (translational and rotational) energies in the range 0.0002-0.0025 a.u. (∼44-550 cm(-1)). The calculated cross sections for transitions with even values of Δj tend to be larger than those for transitions with odd Δj, in agreement with the recent experiments of Wolfe et al. (J. Chem. Phys. 134, 174301 (2011)). The calculations of the energy dependence of the cross sections and the calculations of the fraction of orientation and alignment preserved in collisions also exhibit distinctly different behaviors for odd and even values of Δj. The calculations also indicate that the average fraction of orientation or alignment preserved in a transition becomes larger as j increases. We interpret this behavior using the semiclassical model of Derouard, which also leads to a simple way of visualizing the distribution of the angles between the initial and final angular momentum vectors j and j'. Finally, we compare the exact quantum results for j → j' transitions with results based on the simpler, energy sudden approximation. That approximation is shown to be quite accurate.
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Zhao, Ran; Gao, Yuanhong; Guo, Zheng; Su, Yantao; Wang, Xinwei
2017-01-18
Ultrathin atomic-layer-deposited (ALD) vanadium oxide (VO x ) interlayer has recently been demonstrated for remarkably reducing the contact resistance in organic electronic devices (Adv. Funct. Mater. 2016, 26, 4456). Herein, we present an in situ photoelectron spectroscopy investigation (including X-ray and ultraviolet photoelectron spectroscopies) of ALD VO x grown on pentacene to understand the role of the ALD VO x interlayer for the improved contact resistance. The in situ photoelectron spectroscopy characterizations allow us to monitor the ALD growth process of VO x and trace the evolutions of the work function, pentacene HOMO level, and VO x defect states during the growth. The initial VO x growth is found to be partially delayed on pentacene in the first ∼20 ALD cycles. The underneath pentacene layer is largely intact after ALD. The ALD VO x is found to contain a high density of defect states starting from 0.67 eV below the Fermi level, and the energy level of these defect states is in excellent alignment with the HOMO level of pentacene, which therefore allows these VO x defect states to provide an efficient hole-injection pathway at the contact interface.
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HATCN-based charge recombination layers as effective interconnectors for tandem organic solar cells.
Wang, Rong-Bin; Wang, Qian-Kun; Xie, Hao-Jun; Xu, Lu-Hai; Duhm, Steffen; Li, Yan-Qing; Tang, Jian-Xin
2014-09-10
A comprehensive understanding of the energy-level alignment at the organic heterojunction interfaces is of paramount importance to optimize the performance of organic solar cells (OSCs). Here, the detailed electronic structures of organic interconnectors, consisting of cesium fluoride-doped 4,7-diphenyl-1,10-phenanthroline and hexaazatriphenylene-hexacarbonitrile (HATCN), have been investigated via in situ photoemission spectroscopy, and their impact on the charge recombination process in tandem OSCs has been identified. The experimental determination shows that the HATCN interlayer plays a significant role in the interface energetics with a dramatic decrease in the reverse built-in potential for electrons and holes from stacked subcells, which is beneficial to the charge recombination between HATCN and the adjacent layer. In accordance with the energy-level alignments, the open-circuit voltage of tandem OSC incorporating a HATCN-based interconnector is almost 2 times that of a single-cell OSC, revealing the effectiveness of the HATCN-based interconnectors in tandem organic devices.
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NASA Astrophysics Data System (ADS)
Landmann, M.; Rauls, E.; Schmidt, W. G.
2017-04-01
The composition dependence of the natural band alignment at nonpolar AlxGa1 -xN /AlyGa1 -yN heterojunctions is investigated via hybrid functional based density functional theory. Accurate band-gap data are provided using Heyd-Scuseria-Ernzerhof (HSE) type hybrid functionals with a composition dependent exact-exchange contribution. The unstrained band alignment between zincblende (zb) AlxGa1 -xN semiconductor alloys is studied within the entire ternary composition range utilizing the Branch-point technique to align the energy levels related to the bulklike direct Γv→Γc and indirect, pseudodirect, respectively, Γv→Xc type transitions in zb-AlxGa1 -xN . While the zb-GaN/AlxGa1 -xN band edges consistently show a type-I alignment, the relative position of fundamental band edges changes to a type-II alignment in the Al-rich composition ranges of zb-AlxGa1 -xN /AlN and zb-AlxGa1 -xN /AlyGa1 -yN systems. The presence of a direct-indirect band-gap transition at xc=0.63 in zb-AlxGa1 -xN semiconductor alloys gives rise to a notably different composition dependence of band discontinuities in the direct and indirect energy-gap ranges. Below the critical direct-indirect Al/Ga-crossover concentration, the band offsets show a close to linear dependence on the alloy composition. In contrast, notable bowing characteristics of all band discontinuities are observed above the critical crossover composition.
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Rangan, Sylvie; Ruggieri, Charles; Bartynski, Robert; Martínez, José Ignacio; Flores, Fernando; Ortega, José
2016-01-01
The adsorption of a densely packed Zinc(II) tetraphenylporphyrin monolayer on a rutile TiO2(110)-(1×1) surface has been studied using a combination of experimental and theoretical methods, aimed at analyzing the relation between adsorption behavior and barrier height formation. The adsorption configuration of ZnTPP was determined from scanning tunnel microscopy (STM) imaging, density functional theory (DFT) calculations and STM image simulation. The corresponding energy alignment was experimentally determined from X-ray and UV-photoemission spectroscopies and inverse photoemission spectroscopy. These results were found in good agreement with an appropriately corrected DFT model, pointing to the importance of local bonding and intermolecular interactions in the establishment of barrier heights. PMID:26998188
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Subramanian, Alagesan; Pan, Zhenghui; Zhang, Zhenbo; Ahmad, Imtiaz; Chen, Jing; Liu, Meinan; Cheng, Shuang; Xu, Yijun; Wu, Jun; Lei, Wei; Khan, Qasim; Zhang, Yuegang
2018-04-18
All-inorganic perovskite light-emitting diode (PeLED) has a high stability in ambient atmosphere, but it is a big challenge to achieve high performance of the device. Basically, device design, control of energy-level alignment, and reducing the energy barrier between adjacent layers in the architecture of PeLED are important factors to achieve high efficiency. In this study, we report a CsPbBr 3 -based PeLED with an inverted architecture using lithium-doped TiO 2 nanoparticles as the electron transport layer (ETL). The optimal lithium doping balances the charge carrier injection between the hole transport layer and ETL, leading to superior device performance. The device exhibits a current efficiency of 3 cd A -1 , a luminance efficiency of 2210 cd m -2 , and a low turn-on voltage of 2.3 V. The turn-on voltage is one of the lowest values among reported CsPbBr 3 -based PeLEDs. A 7-fold increase in device efficiencies has been obtained for lithium-doped TiO 2 compared to that for undoped TiO 2 -based devices.
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Guerrero, Antonio; Marchesi, Luís F; Boix, Pablo P; Ruiz-Raga, Sonia; Ripolles-Sanchis, Teresa; Garcia-Belmonte, Germà; Bisquert, Juan
2012-04-24
Electronic equilibration at the metal-organic interface, leading to equalization of the Fermi levels, is a key process in organic optoelectronic devices. How the energy levels are set across the interface determines carrier extraction at the contact and also limits the achievable open-circuit voltage under illumination. Here, we report an extensive investigation of the cathode energy equilibration of organic bulk-heterojunction solar cells. We show that the potential to balance the mismatch between the cathode metal and the organic layer Fermi levels is divided into two contributions: spatially extended band bending in the organic bulk and voltage drop at the interface dipole layer caused by a net charge transfer. We scan the operation of the cathode under a varied set of conditions, using metals of different work functions in the range of ∼2 eV, different fullerene acceptors, and several cathode interlayers. The measurements allow us to locate the charge-neutrality level within the interface density of sates and calculate the corresponding dipole layer strength. The dipole layer withstands a large part of the total Fermi level mismatch when the polymer:fullerene blend ratio approaches ∼1:1, producing the practical alignment between the metal Fermi level and the charge-neutrality level. Origin of the interface states is linked with fullerene reduced molecules covering the metal contact. The dipole contribution, and consequently the band bending, is highly sensitive to the nature and amount of fullerene molecules forming the interface density of states. Our analysis provides a detailed picture of the evolution of the potentials in the bulk and the interface of the solar cell when forward voltage is applied or when photogeneration takes place.
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Zheng, Zhong; Awartani, Omar M; Gautam, Bhoj; Liu, Delong; Qin, Yunpeng; Li, Wanning; Bataller, Alexander; Gundogdu, Kenan; Ade, Harald; Hou, Jianhui
2017-02-01
Fullerene-free organic solar cells show over 11% power conversion efficiency, processed by low toxic solvents. The applied donor and acceptor in the bulk heterojunction exhibit almost the same highest occupied molecular orbital level, yet exhibit very efficient charge creation. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
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The National Ignition Facility: alignment from construction to shot operations
NASA Astrophysics Data System (ADS)
Burkhart, S. C.; Bliss, E.; Di Nicola, P.; Kalantar, D.; Lowe-Webb, R.; McCarville, T.; Nelson, D.; Salmon, T.; Schindler, T.; Villanueva, J.; Wilhelmsen, K.
2010-08-01
The National Ignition Facility in Livermore, California, completed it's commissioning milestone on March 10, 2009 when it fired all 192 beams at a combined energy of 1.1 MJ at 351nm. Subsequently, a target shot series from August through December of 2009 culminated in scale ignition target design experiments up to 1.2 MJ in the National Ignition Campaign. Preparations are underway through the first half of of 2010 leading to DT ignition and gain experiments in the fall of 2010 into 2011. The top level requirement for beam pointing to target of 50μm rms is the culmination of 15 years of engineering design of a stable facility, commissioning of precision alignment, and precise shot operations controls. Key design documents which guided this project were published in the mid 1990's, driving systems designs. Precision Survey methods were used throughout construction, commissioning and operations for precision placement. Rigorous commissioning processes were used to ensure and validate placement and alignment throughout commissioning and in present day operations. Accurate and rapid system alignment during operations is accomplished by an impressive controls system to align and validate alignment readiness, assuring machine safety and productive experiments.
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Calculation of Quasi-Particle Energies of Aromatic Self-Assembled Monolayers on Au(111).
Li, Yan; Lu, Deyu; Galli, Giulia
2009-04-14
We present many-body perturbation theory calculations of the electronic properties of phenylene diisocyanide self-assembled monolayers (SAMs) on a gold surface. Using structural models obtained within density functional theory (DFT), we have investigated how the SAM molecular energies are modified by self-energy corrections and how they are affected by the presence of the surface. We have employed a combination of GW (G = Green's function; W = screened Coulomb interaction) calculations of the SAM quasi-particle energies and a semiclassical image potential model to account for surface polarization effects. We find that it is essential to include both quasi-particle corrections and surface screening in order to provide a reasonable estimate of the energy level alignment at a SAM-metal interface. In particular, our results show that within the GW approximation the energy distance between phenylene diisocyanide SAM energy levels and the gold surface Fermi level is much larger than that found within DFT, e.g., more than double in the case of low packing densities of the SAM.
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Smart, stretchable supercapacitors.
Chen, Xuli; Lin, Huijuan; Chen, Peining; Guan, Guozhen; Deng, Jue; Peng, Huisheng
2014-07-09
Smart supercapacitors are developed by depositing conducting polymers onto aligned carbon-nanotube sheets. These supercapacitors rapidly and reversibly demonstrate color changes in response to a variation in the level of stored energy and the chromatic transitions can be directly observed by the naked eye. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
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NASA Astrophysics Data System (ADS)
Ferdous, Naheed; Ertekin, Elif
2016-07-01
The epitaxial integration of functional oxides with wide band gap semiconductors offers the possibility of new material systems for electronics and energy conversion applications. We use first principles to consider an epitaxial interface between the correlated metal oxide SrRuO3 and the wide band gap semiconductor TiO2, and assess energy level alignment, interfacial chemistry, and interfacial dipole formation. Due to the ferromagnetic, half-metallic character of SrRuO3, according to which only one spin is present at the Fermi level, we demonstrate the existence of a spin dependent band alignment across the interface. For two different terminations of SrRuO3, the interface is found to be rectifying with a Schottky barrier of ≈1.3-1.6 eV, in good agreement with experiment. In the minority spin, SrRuO3 exhibits a Schottky barrier alignment with TiO2 and our calculated Schottky barrier height is in excellent agreement with previous experimental measurements. For majority spin carriers, we find that SrRuO3 recovers its exchange splitting gap and bulk-like properties within a few monolayers of the interface. These results demonstrate a possible approach to achieve spin-dependent transport across a heteroepitaxial interface between a functional oxide material and a conventional wide band gap semiconductor.
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Malenda, R. F.; Price, T. J.; Stevens, J.
2015-06-14
We have performed extensive calculations to investigate thermal energy, rotationally inelastic collisions of NaK (A{sup 1}Σ{sup +}) with He. We determined a potential energy surface using a multi-reference configuration interaction wave function as implemented by the GAMESS electronic structure code, and we have performed coupled channel scattering calculations using the Arthurs and Dalgarno formalism. We also calculate the Grawert coefficients B{sub λ}(j, j′) for each j → j′ transition. These coefficients are used to determine the probability that orientation and alignment are preserved in collisions taking place in a cell environment. The calculations include all rotational levels with j ormore » j′ between 0 and 50, and total (translational and rotational) energies in the range 0.0002–0.0025 a.u. (∼44–550 cm{sup −1}). The calculated cross sections for transitions with even values of Δj tend to be larger than those for transitions with odd Δj, in agreement with the recent experiments of Wolfe et al. (J. Chem. Phys. 134, 174301 (2011)). The calculations of the energy dependence of the cross sections and the calculations of the fraction of orientation and alignment preserved in collisions also exhibit distinctly different behaviors for odd and even values of Δj. The calculations also indicate that the average fraction of orientation or alignment preserved in a transition becomes larger as j increases. We interpret this behavior using the semiclassical model of Derouard, which also leads to a simple way of visualizing the distribution of the angles between the initial and final angular momentum vectors j and j′. Finally, we compare the exact quantum results for j → j′ transitions with results based on the simpler, energy sudden approximation. That approximation is shown to be quite accurate.« less
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Large longitudinal spin alignment generated in inelastic nuclear reactions
NASA Astrophysics Data System (ADS)
Hoff, D. E. M.; Potel, G.; Brown, K. W.; Charity, R. J.; Pruitt, C. D.; Sobotka, L. G.; Webb, T. B.; Roeder, B.; Saastamoinen, A.
2018-05-01
Large longitudinal spin alignment of E /A =24 MeV 7Li projectiles inelastically excited by Be, C, and Al targets was observed when the latter remain in their ground state. This alignment is a consequence of an angular-momentum-excitation-energy mismatch, which is well described by a DWBA cluster-model (α +t ). The longitudinal alignment of several other systems is also well described by DWBA calculations, including one where a cluster model is inappropriate, demonstrating that the alignment mechanism is a more general phenomenon. Predictions are made for inelastic excitation of 12C for beam energies above and below the mismatch threshold.
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Ohoyama, H
2014-10-16
We have studied the collision energy dependent cross section and alignment of NO (A (2)Σ(+)) rotation in the energy-transfer reaction of N2 (A (3)Σ(u)(+)) + NO (X (2)Π) → N2 (X (1)Σ(g)(+)) + NO (A (2)Σ(+)) at the collision energy (E) region of 0.03-0.2 eV. NO (A (2)Σ(+)) emission in two linear polarization directions in the collision frame (parallel (∥) and perpendicular (⊥) with respect to the relative velocity vector (vR)) has been measured as a function of collision energy. NO (A (2)Σ(+)) rotation (J-vector) turns out to be aligned perpendicular to vR. In addition, collision energy is found to enhance the degree of alignment of NO (A (2)Σ(+)) rotation. The collision energy dependent cross sections σ(∥,(⊥))(E) (excitation functions) show a rapid fall-off following an initial rise with a threshold less than 0.02 eV. The excitation function at the parallel alignment of NO (A (2)Σ(+)) rotation, σ(J∥v(R), (E), is slightly shifted to the low collision energy region as compared with σ(J ⊥ vR, E). We propose that the rapid fall-off feature in the excitation function is attributed to the multidimensional nonadiabatic transitions.
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Ohoyama, H
2015-03-12
Steric effect for the formation of Kr (5p [3/2]₂) in the energy transfer reaction of Ar (³P₂, 4s [3/2]₂) + Kr has been studied by using an oriented Ar (³P₂, 4s [3/2]₂, M(J) = 2) beam at a collision energy of ∼0.09 eV. The emission intensity of Kr (5p [3/2]₂) is ca. 2 times enhanced when the angular momentum (J(Ar)) of Ar (³P₂) is aligned perpendicular to the relative velocity vector (v(R)). In addition, the Kr (5p [3/2]₂) emission is highly polarized parallel to v(R) (I(∥)/I(⊥) ∼ 1.2) when JAr is aligned perpendicular to v(R). The observed polarization moments indicate that the alignment of the unpaired Ar (3p) orbital of Ar (³P₂) to v(R), (Σ (|L′| = 0), Π (|L′| = 1)), dominates the energy transfer probability (σ(Π)(∥): σ(Σ)(∥): σ(Π)(⊥): σ(Σ)(⊥) = 0.49:1.33:0.55:1.23) and also the alignment of the Kr (5p) orbital of Kr (5p [3/2]₂) to v(R): the Σ-configuration of the Ar (3p) orbital leads to the parallel alignment (Σ-configuration) of the Kr(5p) orbital to v(R), conversely, the Π-configuration of Ar (3p) orbital leads to the perpendicular alignment (Π-configuration) of the Kr(5p) orbital. In addition, the selectivity of the alignment of the Kr (5p) orbital turns out to vary from perpendicular to parallel as the collision energy increases after a threshold down to 0.03 eV.
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Jiang, J S; Pearson, J E; Bader, S D
2011-04-15
Using ballistic-electron-emission spectroscopy (BEES), we directly determined the energy barrier for electron injection at clean interfaces of Alq(3) with Al and Fe to be 2.1 and 2.2 eV, respectively. We quantitatively modeled the sub-barrier BEES spectra with an accumulated space charge layer, and found that the transport of nonballistic electrons is consistent with random hopping over the injection barrier.
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Jiang, J. S.; Pearson, J. E.; Bader, S. D.
2011-04-15
Using ballistic-electron-emission spectroscopy (BEES), we directly determined the energy barrier for electron injection at clean interfaces of Alq{sub 3} with Al and Fe to be 2.1 and 2.2 eV, respectively. We quantitatively modeled the sub-barrier BEES spectra with an accumulated space charge layer, and found that the transport of nonballistic electrons is consistent with random hopping over the injection barrier.
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Guo, Qiang; Xu, Yingxue; Xiao, Bo; Zhang, Bing; Zhou, Erjun; Wang, Fuzhi; Bai, Yiming; Hayat, Tasawar; Alsaedi, Ahmed; Tan, Zhan'ao
2017-03-29
For organic-inorganic perovskite solar cells (PerSCs), the electron transport layer (ETL) plays a crucial role in efficient electron extraction and transport for high performance PerSCs. Fullerene and its derivatives are commonly used as ETL for p-i-n structured PerSCs. However, these spherical small molecules are easy to aggregate with high annealing temperature and thus induce morphology stability problems. N-type conjugated polymers are promising candidates to overcome these problems due to the tunable energy levels, controllable aggregation behaviors, and good film formation abilities. Herein, a series of perylene diimide (PDI) based polymers (PX-PDIs), which contain different copolymeried units (X), including vinylene (V), thiophene (T), selenophene (Se), dibenzosilole (DBS), and cyclopentadithiophene (CPDT), are introduced as ETL for p-i-n structured PerSCs. The effect of energy alignment, electron mobility, and film morphology of these ETLs on the photovoltaic performance of the PerSCs are fully investigated. Among the PX-PDIs, PV-PDI demonstrates the deeper LUMO energy level, the highly delocalized LUMO electron density, and a better planar structure, making it the best electron transport material for PerSCs. The planar heterojunction PerSC with PV-PDI as ETL achieves a power conversion efficiency (PCE) of 10.14%, among the best values for non-fullerene based PerSCs.
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NASA Astrophysics Data System (ADS)
Lee, Younjoo; Lee, Hyunbok; Park, Soohyung; Yi, Yeonjin
2012-12-01
We investigated the interfacial electronic structures of Al/adenine/indium-tin-oxide (ITO) and Al/thymine/ITO using in situ ultraviolet and x-ray photoemission spectroscopy and density functional theory calculations. Adenine shows both an interface dipole and level bending, whereas thymine shows only an interface dipole in contact with ITO. In addition, thymine possesses a larger ionization energy than adenine. These are understood with delocalized π states confirmed with theoretical calculations. For the interface between nucleobases and Al, both nucleobases show a prominent reduction of the electron injection barrier from Al to each base in accordance with a downward level shift.
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Perovskite and Organic Photovoltaics | Photovoltaic Research | NREL
Perovskite and Organic Photovoltaics Perovskite and Organic Photovoltaics Scientist holds several solar cells; 2) electronic energy level alignment at the carbon nanotube/organic metal halide perovskite Hest in the PDIL in the S and TF at NREL. Organic Photovoltaics (OPV) We develop and apply new absorber
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Band alignment in atomically precise graphene nanoribbon junctions
NASA Astrophysics Data System (ADS)
Ma, Chuanxu; Liang, Liangbo; Hong, Kunlun; Li, An-Ping; Xiao, Zhongcan; Lu, Wenchang; Bernholc, Jerry
Building atomically precise graphene nanoribbon (GNR) heterojunctions down to molecular level opens a new realm to functional graphene-based devices. By employing a surface-assisted self-assembly process, we have synthesized heterojunctions of armchair GNRs (aGNR) with widths of seven, fourteen and twenty-one carbon atoms, denoted 7, 14 and 21-aGNR respectively. A combined study with scanning tunneling microscopy (STM) and density functional theory (DFT) allows the visualization of electronic band structures and energy level alignments at the heterojunctions with varying widths. A wide bandgap ( 2.6 eV) has been identified on semiconducting 7-aGNR, while the 14-aGNR appears nearly metallic and the 21-aGNR possesses a narrow bandgap. The spatially modulations of the energy bands are strongly confined at the heterojunctions within a width of about 2 nm. Clear band bending of about 0.4 eV and 0.1 eV are observed at the 7-14 and 14-21 aGNR heterojunctions, respectively. This research was conducted at the Center for Nanophase Materials Sciences, which is a DOE Office of Science User Facility.
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An Alignment/Transfer Experiment with Low Socioeconomic Level Students.
ERIC Educational Resources Information Center
Elia, June Isaacs
1994-01-01
This study examined the amount of variance explained by alignment of testing to instruction among low socioeconomic level fourth graders, proposing two instructional alignment hypotheses. Results indicated that alignment had an unusually high effect. Low performing low socioeconomic level students achieved high success levels when conditions of…
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Zhang, Yan; Xie, Mengying; Roscow, James; Bao, Yinxiang; Zhou, Kechao
2017-01-01
This paper demonstrates the significant benefits of exploiting highly aligned porosity in piezoelectric and pyroelectric materials for improved energy harvesting performance. Porous lead zirconate (PZT) ceramics with aligned pore channels and varying fractions of porosity were manufactured in a water-based suspension using freeze-casting. The aligned porous PZT ceramics were characterized in detail for both piezoelectric and pyroelectric properties and their energy harvesting performance figures of merit were assessed parallel and perpendicular to the freezing direction. As a result of the introduction of porosity into the ceramic microstructure, high piezoelectric and pyroelectric harvesting figures of merits were achieved for porous freeze-cast PZT compared to dense PZT due to the reduced permittivity and volume specific heat capacity. Experimental results were compared to parallel and series analytical models with good agreement and the PZT with porosity aligned parallel to the freezing direction exhibited the highest piezoelectric and pyroelectric harvesting response; this was a result of the enhanced interconnectivity of the ferroelectric material along the poling direction and reduced fraction of unpoled material that leads to a higher polarization. A complete thermal energy harvesting system, composed of a parallel-aligned PZT harvester element and an AC/DC converter, was successfully demonstrated by charging a storage capacitor. The maximum energy density generated by the 60 vol% porous parallel-connected PZT when subjected to thermal oscillations was 1653 μJ cm–3, which was 374% higher than that of the dense PZT with an energy density of 446 μJ cm–3. The results are beneficial for the design and manufacture of high performance porous pyroelectric and piezoelectric materials in devices for energy harvesting and sensor applications. PMID:28580142
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Zhang, Yan; Xie, Mengying; Roscow, James; Bao, Yinxiang; Zhou, Kechao; Zhang, Dou; Bowen, Chris R
2017-04-14
This paper demonstrates the significant benefits of exploiting highly aligned porosity in piezoelectric and pyroelectric materials for improved energy harvesting performance. Porous lead zirconate (PZT) ceramics with aligned pore channels and varying fractions of porosity were manufactured in a water-based suspension using freeze-casting. The aligned porous PZT ceramics were characterized in detail for both piezoelectric and pyroelectric properties and their energy harvesting performance figures of merit were assessed parallel and perpendicular to the freezing direction. As a result of the introduction of porosity into the ceramic microstructure, high piezoelectric and pyroelectric harvesting figures of merits were achieved for porous freeze-cast PZT compared to dense PZT due to the reduced permittivity and volume specific heat capacity. Experimental results were compared to parallel and series analytical models with good agreement and the PZT with porosity aligned parallel to the freezing direction exhibited the highest piezoelectric and pyroelectric harvesting response; this was a result of the enhanced interconnectivity of the ferroelectric material along the poling direction and reduced fraction of unpoled material that leads to a higher polarization. A complete thermal energy harvesting system, composed of a parallel-aligned PZT harvester element and an AC/DC converter, was successfully demonstrated by charging a storage capacitor. The maximum energy density generated by the 60 vol% porous parallel-connected PZT when subjected to thermal oscillations was 1653 μJ cm -3 , which was 374% higher than that of the dense PZT with an energy density of 446 μJ cm -3 . The results are beneficial for the design and manufacture of high performance porous pyroelectric and piezoelectric materials in devices for energy harvesting and sensor applications.
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BarraCUDA - a fast short read sequence aligner using graphics processing units
2012-01-01
Background With the maturation of next-generation DNA sequencing (NGS) technologies, the throughput of DNA sequencing reads has soared to over 600 gigabases from a single instrument run. General purpose computing on graphics processing units (GPGPU), extracts the computing power from hundreds of parallel stream processors within graphics processing cores and provides a cost-effective and energy efficient alternative to traditional high-performance computing (HPC) clusters. In this article, we describe the implementation of BarraCUDA, a GPGPU sequence alignment software that is based on BWA, to accelerate the alignment of sequencing reads generated by these instruments to a reference DNA sequence. Findings Using the NVIDIA Compute Unified Device Architecture (CUDA) software development environment, we ported the most computational-intensive alignment component of BWA to GPU to take advantage of the massive parallelism. As a result, BarraCUDA offers a magnitude of performance boost in alignment throughput when compared to a CPU core while delivering the same level of alignment fidelity. The software is also capable of supporting multiple CUDA devices in parallel to further accelerate the alignment throughput. Conclusions BarraCUDA is designed to take advantage of the parallelism of GPU to accelerate the alignment of millions of sequencing reads generated by NGS instruments. By doing this, we could, at least in part streamline the current bioinformatics pipeline such that the wider scientific community could benefit from the sequencing technology. BarraCUDA is currently available from http://seqbarracuda.sf.net PMID:22244497
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Schlesinger, R.; Bianchi, F.; Blumstengel, S.; Christodoulou, C.; Ovsyannikov, R.; Kobin, B.; Moudgil, K.; Barlow, S.; Hecht, S.; Marder, S.R.; Henneberger, F.; Koch, N.
2015-01-01
The fundamental limits of inorganic semiconductors for light emitting applications, such as holographic displays, biomedical imaging and ultrafast data processing and communication, might be overcome by hybridization with their organic counterparts, which feature enhanced frequency response and colour range. Innovative hybrid inorganic/organic structures exploit efficient electrical injection and high excitation density of inorganic semiconductors and subsequent energy transfer to the organic semiconductor, provided that the radiative emission yield is high. An inherent obstacle to that end is the unfavourable energy level offset at hybrid inorganic/organic structures, which rather facilitates charge transfer that quenches light emission. Here, we introduce a technologically relevant method to optimize the hybrid structure's energy levels, here comprising ZnO and a tailored ladder-type oligophenylene. The ZnO work function is substantially lowered with an organometallic donor monolayer, aligning the frontier levels of the inorganic and organic semiconductors. This increases the hybrid structure's radiative emission yield sevenfold, validating the relevance of our approach. PMID:25872919
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Schlesinger, R; Bianchi, F; Blumstengel, S; Christodoulou, C; Ovsyannikov, R; Kobin, B; Moudgil, K; Barlow, S; Hecht, S; Marder, S R; Henneberger, F; Koch, N
2015-04-15
The fundamental limits of inorganic semiconductors for light emitting applications, such as holographic displays, biomedical imaging and ultrafast data processing and communication, might be overcome by hybridization with their organic counterparts, which feature enhanced frequency response and colour range. Innovative hybrid inorganic/organic structures exploit efficient electrical injection and high excitation density of inorganic semiconductors and subsequent energy transfer to the organic semiconductor, provided that the radiative emission yield is high. An inherent obstacle to that end is the unfavourable energy level offset at hybrid inorganic/organic structures, which rather facilitates charge transfer that quenches light emission. Here, we introduce a technologically relevant method to optimize the hybrid structure's energy levels, here comprising ZnO and a tailored ladder-type oligophenylene. The ZnO work function is substantially lowered with an organometallic donor monolayer, aligning the frontier levels of the inorganic and organic semiconductors. This increases the hybrid structure's radiative emission yield sevenfold, validating the relevance of our approach.
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Impact of MoO3 interlayer on the energy level alignment of pentacene-C60 heterostructure.
Zou, Ye; Mao, Hongying; Meng, Qing; Zhu, Daoben
2016-02-28
Using in situ ultraviolet photoelectron spectroscopy, the electronic structure evolutions at the interface between pentacene and fullerene (C60), a classical organic donor-acceptor heterostructure in organic electronic devices, on indium-tin oxide (ITO) and MoO3 modified ITO substrates have been investigated. The insertion of a thin layer MoO3 has a significant impact on the interfacial energy level alignment of pentacene-C60 heterostructure. For the deposition of C60 on pentacene, the energy difference between the highest occupied molecular orbital of donor and the lowest unoccupied molecular orbital of acceptor (HOMO(D)-LUMO(A)) offset of C60/pentacene heterostructure increased from 0.86 eV to 1.54 eV after the insertion of a thin layer MoO3 on ITO. In the inverted heterostructrure where pentacene was deposited on C60, the HOMO(D)-LUMO(A) offset of pentacene/C60 heterostructure increased from 1.32 to 2.20 eV after MoO3 modification on ITO. The significant difference of HOMO(D)-LUMO(A) offset shows the feasibility to optimize organic electronic device performance through interfacial engineering approaches, such as the insertion of a thin layer high work function MoO3 films.
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Making Macroscopic Assemblies of Aligned Carbon Nanotubes
NASA Technical Reports Server (NTRS)
Smalley, Richard E.; Colbert, Daniel T.; Smith, Ken A.; Walters, Deron A.; Casavant, Michael J.; Qin, Xiaochuan; Yakobson, Boris; Hauge, Robert H.; Saini, Rajesh Kumar; Chiung, Wan-Ting;
2005-01-01
A method of aligning and assembling single-wall carbon nanotubes (SWNTs) to fabricate macroscopic structures has been invented. The method entails suspending SWNTs in a fluid, orienting the SWNTs by use of a magnetic and/or electric field, and then removing the aligned SWNTs from suspension in such a way as to assemble them while maintaining the alignment. SWNTs are essentially tubular extensions of fullerene molecules. It is desirable to assemble aligned SWNTs into macroscopic structures because the common alignment of the SWNTs in such a structure makes it possible to exploit, on a macroscopic scale, the unique mechanical, chemical, and electrical properties that individual oriented SWNTs exhibit at the molecular level. Because of their small size and high electrical conductivity, carbon nanotubes, and especially SWNTs, are useful for making electrical connectors in integrated circuits. Carbon nanotubes can be used as antennas at optical frequencies, and as probes in scanning tunneling microscopes, atomic-force microscopes, and the like. Carbon nanotubes can be used with or instead of carbon black in tires. Carbon nanotubes are useful as supports for catalysts. Ropes of SWNTs are metallic and, as such, are potentially useful in some applications in which electrical conductors are needed - for example, they could be used as additives in formulating electrically conductive paints. Finally, macroscopic assemblies of aligned SWNTs can serve as templates for the growth of more and larger structures of the same type. The great variety of tubular fullerene molecules and of the structures that could be formed by assembling them in various ways precludes a complete description of the present method within the limits of this article. It must suffice to present a typical example of the use of one of many possible variants of the method to form a membrane comprising SWNTs aligned substantially parallel to each other in the membrane plane. The apparatus used in this variant of the method (see figure) includes a reservoir containing SWNTs dispersed in a suspending agent (for example, dimethylformamide) and a reservoir containing a suitable solvent (for example, water mixed with a surfactant). By use of either pressurized gas supplied from upstream or suction from downstream, the suspension of SWNTs and the solvent are forced to mix and flow into a tank. A filter inside the tank contains pores small enough to prevent the passage of most SWNTs, but large enough to allow the passage of molecules of the solvent and suspending agent. The filter is oriented perpendicular to the flow path. A magnetic field parallel to the plane of the filter is applied. The success of the method is based on the tendency of SWNTs to become aligned with their longitudinal axes parallel to an applied magnetic field. The alignment energy of an SWNT increases with the length of the SWNT and the magnetic-field strength. In order to obtain an acceptably small degree of statistical deviation of SWNTs of a given length from alignment with a magnetic field, one must make the field strong enough so that the thermal energy associated with rotation of an SWNT away from alignment is less than the alignment energy.
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Determining the band alignment of TbAs:GaAs and TbAs:In 0.53Ga 0.47As
Bomberger, Cory C.; Vanderhoef, Laura R.; Rahman, Abdur; ...
2015-09-10
Here, we propose and systematically justify a band structure for TbAs nanoparticles in GaAs and In 0.53Ga 0.47As host matrices. Moreover, fluence-dependent optical-pump terahertz-probe measurements suggest the TbAs nanoparticles have a band gap and provide information on the carrier dynamics, which are determined by the band alignment. Spectrophotometry measurements provide the energy of optical transitions in the nanocomposite systems and reveal a large blue shift in the absorption energy when the host matrix is changed from In 0.53Ga 0.47As to GaAs. Finally, Hall data provides the approximate Fermi level in each system. From this data, we deduce that the TbAs:GaAsmore » system forms a type I (straddling) heterojunction and the TbAs:In 0.53Ga 0.47As system forms a type II (staggered) heterojunction.« less
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Jin, Chengjun; Markussen, Troels; Thygesen, Kristian S., E-mail: thygesen@fysik.dtu.dk
We study the effect of functional groups (CH{sub 3}*4, OCH{sub 3}, CH{sub 3}, Cl, CN, F*4) on the electronic transport properties of 1,4-benzenediamine molecular junctions using the non-equilibrium Green function method. Exchange and correlation effects are included at various levels of theory, namely density functional theory (DFT), energy level-corrected DFT (DFT+Σ), Hartree-Fock and the many-body GW approximation. All methods reproduce the expected trends for the energy of the frontier orbitals according to the electron donating or withdrawing character of the substituent group. However, only the GW method predicts the correct ordering of the conductance amongst the molecules. The absolute GWmore » (DFT) conductance is within a factor of two (three) of the experimental values. Correcting the DFT orbital energies by a simple physically motivated scissors operator, Σ, can bring the DFT conductances close to experiments, but does not improve on the relative ordering. We ascribe this to a too strong pinning of the molecular energy levels to the metal Fermi level by DFT which suppresses the variation in orbital energy with functional group.« less
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Yu, Min; Doak, Peter; Tamblyn, Isaac; Neaton, Jeffrey B
2013-05-16
Functional hybrid interfaces between organic molecules and semiconductors are central to many emerging information and solar energy conversion technologies. Here we demonstrate a general, empirical parameter-free approach for computing and understanding frontier orbital energies - or redox levels - of a broad class of covalently bonded organic-semiconductor surfaces. We develop this framework in the context of specific density functional theory (DFT) and many-body perturbation theory calculations, within the GW approximation, of an exemplar interface, thiophene-functionalized silicon (111). Through detailed calculations taking into account structural and binding energetics of mixed-monolayers consisting of both covalently attached thiophene and hydrogen, chlorine, methyl, and other passivating groups, we quantify the impact of coverage, nonlocal polarization, and interface dipole effects on the alignment of the thiophene frontier orbital energies with the silicon band edges. For thiophene adsorbate frontier orbital energies, we observe significant corrections to standard DFT (∼1 eV), including large nonlocal electrostatic polarization effects (∼1.6 eV). Importantly, both results can be rationalized from knowledge of the electronic structure of the isolated thiophene molecule and silicon substrate systems. Silicon band edge energies are predicted to vary by more than 2.5 eV, while molecular orbital energies stay similar, with the different functional groups studied, suggesting the prospect of tuning energy alignment over a wide range for photoelectrochemistry and other applications.
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RF power recovery feedback circulator
Sharamentov, Sergey I [Bolingbrook, IL
2011-03-29
A device and method for improving the efficiency of RF systems having a Reflective Load. In the preferred embodiment, Reflected Energy from a superconducting resonator of a particle accelerator is reintroduced to the resonator after the phase of the Reflected Energy is aligned with the phase of the Supply Energy from a RF Energy Source. In one embodiment, a Circulator is used to transfer Reflected Energy from the Reflective Load into a Phase Adjuster which aligns the phase of the Reflected Energy with that of the Supply Energy. The phase-aligned energy is then combined with the Supply Energy, and reintroduced into the Reflective Load. In systems having a constant phase shift, the Phase Adjuster may be designed to shift the phase of the Reflected Energy by a constant amount using a Phase Shifter. In systems having a variety (variable) phase shifts, a Phase Shifter controlled by a phase feedback loop comprising a Phase Detector and a Feedback Controller to account for the various phase shifts is preferable.
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Effects of alignment layer thickness on the pretilt angle of liquid crystals
NASA Astrophysics Data System (ADS)
Son, Jong-Ho; Zin, Wang-Cheol
2010-12-01
Mixture solutions of vertical- and planar-aligning polyimide precursors were coated on bare glass. The concentrations of the solutions were varied to control the thicknesses of the films. The resulting blend films were baked to induce imidization and then rubbed. The thicknesses (t) of the blend film and of the pure vertical-alignment film affected their surface energies; the pretilt angle can be fully controlled in the range 5.5°≤Θ0≤87° by adjusting t. The surface energy of pure planar-alignment layers was independent of t.
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Identification of neutron deficient niobium, molybdenum and technetium isotopes
NASA Astrophysics Data System (ADS)
Gross, C. J.
We report on the in-beam identification of fourteen new isotopes in the A=80-90 region. Heavy-ion reactions with a recoil separator or charged particle and neutron detectors provided identification of γ-rays from these new niobium, molybdenum, and technetium isotopes. The procedures used are described and energy level systematics are discussed. The energy levels appear to be organized into rotational bands in nuclei with N≤44 while those with N ≥ 46 have more single-particle-like transitions. Lifetime measurements in 87Mo and 87Nb indicate that g {9}/{2} particle alignment strongly influences the collectivity of these nuclei.
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Quasiparticle interfacial level alignment of highly hybridized frontier levels: H2O on TiO2(110).
Migani, Annapaola; Mowbray, Duncan J; Zhao, Jin; Petek, Hrvoje
2015-01-13
Knowledge of the frontier levels' alignment prior to photoirradiation is necessary to achieve a complete quantitative description of H2O photocatalysis on TiO2(110). Although H2O on rutile TiO2(110) has been thoroughly studied both experimentally and theoretically, a quantitative value for the energy of the highest H2O occupied levels is still lacking. For experiment, this is due to the H2O levels being obscured by hybridization with TiO2(110) levels in the difference spectra obtained via ultraviolet photoemission spectroscopy (UPS). For theory, this is due to inherent difficulties in properly describing many-body effects at the H2O-TiO2(110) interface. Using the projected density of states (DOS) from state-of-the-art quasiparticle (QP) G0W0, we disentangle the adsorbate and surface contributions to the complex UPS spectra of H2O on TiO2(110). We perform this separation as a function of H2O coverage and dissociation on stoichiometric and reduced surfaces. Due to hybridization with the TiO2(110) surface, the H2O 3a1 and 1b1 levels are broadened into several peaks between 5 and 1 eV below the TiO2(110) valence band maximum (VBM). These peaks have both intermolecular and interfacial bonding and antibonding character. We find the highest occupied levels of H2O adsorbed intact and dissociated on stoichiometric TiO2(110) are 1.1 and 0.9 eV below the VBM. We also find a similar energy of 1.1 eV for the highest occupied levels of H2O when adsorbed dissociatively on a bridging O vacancy of the reduced surface. In both cases, these energies are significantly higher (by 0.6 to 2.6 eV) than those estimated from UPS difference spectra, which are inconclusive in this energy region. Finally, we apply self-consistent QPGW (scQPGW1) to obtain the ionization potential of the H2O-TiO2(110) interface.
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NASA Astrophysics Data System (ADS)
Robinson, R. M.; Zanetti, L. J.; Anderson, B. J.; Korth, H.; Samara, M.; Michell, R.; Grubbs, G. A., II; Hampton, D. L.; Dropulic, A.
2016-12-01
A high latitude conductivity model based on field-aligned currents measured by the Active Magnetosphere and Planetary Electrodynamics Response Experiment (AMPERE) provides the means for complete specification of electric fields and currents at high latitudes. Based on coordinated measurements made by AMPERE and the Poker Flat Incoherent Scatter Radar, the model determines the most likely value of the ionospheric conductance from the direction, magnitude, and magnetic local time of the field-aligned current. A conductance model driven by field-aligned currents ensures spatial and temporal consistency between the calculated electrodynamic parameters. To validate the results, the Pedersen and Hall conductances were used to calculate the energy flux associated with the energetic particle precipitation. When integrated over the entire hemisphere, the total energy flux compares well with the Hemispheric Power Index derived from the OVATION-PRIME model. The conductances were also combined with the field-aligned currents to calculate the self-consistent electric field, which was then used to compute horizontal currents and Joule heating. The magnetic perturbations derived from the currents replicate most of the variations observed in ground-based magnetograms. The model was used to study high latitude particle precipitation, currents, and Joule heating for 24 magnetic storms. In most cases, the total energy input from precipitating particles and Joule heating exhibits a sharply-peaked maximum at the times of local minima in Dst, suggesting a close coupling between the ring current and the high latitude currents driven by the Region 2 field-aligned currents. The rapid increase and decrease of the high latitude energy deposition suggests an explosive transfer of energy from the magnetosphere to the ionosphere just prior to storm recovery.
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Electric-dipole effect of defects on the energy band alignment of rutile and anatase TiO₂.
Zhang, Daoyu; Yang, Minnan; Dong, Shuai
2015-11-21
Titanium dioxide materials have been studied intensively and extensively for photocatalytic applications. A long-standing open question is the energy band alignment of rutile and anatase TiO2 phases, which can affect the photocatalytic process in the composite system. There are basically two contradictory viewpoints about the alignment of these two TiO2 phases supported by the respective experiments: (1) straddling type and (2) staggered type. In this work, our DFT plus U calculations show that the perfect rutile(110) and anatase(101) surfaces have the straddling type band alignment, whereas the surfaces with defects can turn the band alignment into the staggered type. The electric dipoles induced by defects are responsible for the reversal of band alignment. Thus the defects introduced during the preparation and post-treatment processes of materials are probably the answer to the above open question regarding the band alignment, which can be considered in real practice to tune the photocatalytic activity of materials.
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Hegner, Franziska Simone; Cardenas-Morcoso, Drialys; Giménez, Sixto; López, Núria; Galan-Mascaros, Jose Ramon
2017-11-23
The realization of artificial photosynthesis may depend on the efficient integration of photoactive semiconductors and catalysts to promote photoelectrochemical water splitting. Many efforts are currently devoted to the processing of multicomponent anodes and cathodes in the search for appropriate synergy between light absorbers and active catalysts. No single material appears to combine both features. Many experimental parameters are key to achieve the needed synergy between both systems, without clear protocols for success. Herein, we show how computational chemistry can shed some light on this cumbersome problem. DFT calculations are useful to predict adequate energy-level alignment for thermodynamically favored hole transfer. As proof of concept, we experimentally confirmed the limited performance enhancement in hematite photoanodes decorated with cobalt hexacyanoferrate as a competent water-oxidation catalyst. Computational methods describe the misalignment of their energy levels, which is the origin of this mismatch. Photoelectrochemical studies indicate that the catalyst exclusively shifts the hematite surface state to lower potentials, which therefore reduces the onset for water oxidation. Although kinetics will still depend on interface architecture, our simple theoretical approach may identify and predict plausible semiconductor/catalyst combinations, which will speed up experimental work towards promising photoelectrocatalytic systems. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Wittig, C.
1987-01-01
We developed a method of sub-Doppler resolution spectroscopy that is useful for determining kinetic energy distributions. With 'conventional' Doppler spectroscopy, it is almost impossible to obtain an accurate distribution from a line profile, even with the highest resolution, except when the distribution is quite simple (e.g., a delta function). This is due to the lineshape deriving from velocity components along the wave-vector of the probe radiation, k/sub probe/. However, by choosing only those species whose velocities are essentially parallel (or antiparallel) to k/sub probe/, this handicap is overcome. Here, one obtains the kinetic energy distribution along k/sub probe/, and themore » resolution is limited only by our ability to reject species with velocity components perpendicular to k/sub probe/. This rejection is done by spatial and temporal discrimination, using counterpropagating, overlapped, pulsed photolysis and probe sources. At long delays, molecules are detected which are aligned with k/sub probe/. We call the method velocity-aligned Doppler spectroscopy (VADS). We have perused several cases involving photodissociation of small molecules, in each case detecting H-atoms using sequential 2-photon ionization via Lyman-..cap alpha... We discern structure in the kinetic energy distribution which is attributed to internal excitation of the 'other' fragment, and resolution is limited by the dye laser bandwidth. In the case of HBr, we resolve the Br spin-orbit states, and with H/sub 2/S, we resolve the SH vibrational levels. 38 refs., 7 figs.« less
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Lüftner, Daniel; Milko, Matus; Huppmann, Sophia; Scholz, Markus; Ngyuen, Nam; Wießner, Michael; Schöll, Achim; Reinert, Friedrich; Puschnig, Peter
2014-01-01
Here we report on a combined experimental and theoretical study on the structural and electronic properties of a monolayer of Copper-Phthalocyanine (CuPc) on the Au(1 1 0) surface. Low-energy electron diffraction reveals a commensurate overlayer unit cell containing one adsorbate species. The azimuthal alignment of the CuPc molecule is revealed by comparing experimental constant binding energy (kxky)-maps using angle-resolved photoelectron spectroscopy with theoretical momentum maps of the free molecule's highest occupied molecular orbital (HOMO). This structural information is confirmed by total energy calculations within the framework of van-der-Waals corrected density functional theory. The electronic structure is further analyzed by computing the molecule-projected density of states, using both a semi-local and a hybrid exchange-correlation functional. In agreement with experiment, the HOMO is located about 1.2 eV below the Fermi-level, while there is no significant charge transfer into the molecule and the CuPc LUMO remains unoccupied on the Au(1 1 0) surface. PMID:25284953
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Alignment of RNA molecules: Binding energy and statistical properties of random sequences
DOE Office of Scientific and Technical Information (OSTI.GOV)
Valba, O. V., E-mail: valbaolga@gmail.com; Nechaev, S. K., E-mail: sergei.nechaev@gmail.com; Tamm, M. V., E-mail: thumm.m@gmail.com
2012-02-15
A new statistical approach to the problem of pairwise alignment of RNA sequences is proposed. The problem is analyzed for a pair of interacting polymers forming an RNA-like hierarchical cloverleaf structures. An alignment is characterized by the numbers of matches, mismatches, and gaps. A weight function is assigned to each alignment; this function is interpreted as a free energy taking into account both direct monomer-monomer interactions and a combinatorial contribution due to formation of various cloverleaf secondary structures. The binding free energy is determined for a pair of RNA molecules. Statistical properties are discussed, including fluctuations of the binding energymore » between a pair of RNA molecules and loop length distribution in a complex. Based on an analysis of the free energy per nucleotide pair complexes of random RNAs as a function of the number of nucleotide types c, a hypothesis is put forward about the exclusivity of the alphabet c = 4 used by nature.« less
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Low-energy spectral features of supernova (anti)neutrinos in inverted hierarchy
DOE Office of Scientific and Technical Information (OSTI.GOV)
Fogli, G. L.; Marrone, A.; Tamborra, I.
2008-11-01
In the dense supernova core, self-interactions may align the flavor polarization vectors of {nu} and {nu} and induce collective flavor transformations. Different alignment Ansaetze are known to describe approximately the phenomena of synchronized or bipolar oscillations and the split of {nu} energy spectra. We discuss another phenomenon observed in some numerical experiments in inverted hierarchy, showing features akin to a low-energy split of {nu} spectra. The phenomenon appears to be approximately described by another alignment Ansatz which, in the considered scenario, reduces the (nonadiabatic) dynamics of all energy modes to only two {nu} plus two {nu} modes. The associated spectralmore » features, however, appear to be fragile when passing from single to multiangle simulations.« less
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Precise Alignment and Permanent Mounting of Thin and Lightweight X-ray Segments
NASA Technical Reports Server (NTRS)
Biskach, Michael P.; Chan, Kai-Wing; Hong, Melinda N.; Mazzarella, James R.; McClelland, Ryan S.; Norman, Michael J.; Saha, Timo T.; Zhang, William W.
2012-01-01
To provide observations to support current research efforts in high energy astrophysics. future X-ray telescope designs must provide matching or better angular resolution while significantly increasing the total collecting area. In such a design the permanent mounting of thin and lightweight segments is critical to the overall performance of the complete X-ray optic assembly. The thin and lightweight segments used in the assemhly of the modules are desigued to maintain and/or exceed the resolution of existing X-ray telescopes while providing a substantial increase in collecting area. Such thin and delicate X-ray segments are easily distorted and yet must be aligned to the arcsecond level and retain accurate alignment for many years. The Next Generation X-ray Optic (NGXO) group at NASA Goddard Space Flight Center has designed, assembled. and implemented new hardware and procedures mth the short term goal of aligning three pairs of X-ray segments in a technology demonstration module while maintaining 10 arcsec alignment through environmental testing as part of the eventual design and construction of a full sized module capable of housing hundreds of X-ray segments. The recent attempts at multiple segment pair alignment and permanent mounting is described along with an overview of the procedure used. A look into what the next year mll bring for the alignment and permanent segment mounting effort illustrates some of the challenges left to overcome before an attempt to populate a full sized module can begin.
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Deadrick, F.J.; Griffith, L.V.
1990-08-17
Flux line alignment of the solenoidal focus magnets used on the ETA-II linear induction accelerator is a key element leading to a reduction of beam corkscrew motion. Two techniques have been used on the ETA-II accelerator to measure and establish magnet alignment. A low energy electron beam has been used to directly map magnetic field lines, and recent work has utilized a pulsed stretched wire technique to measure magnet tilts and offsets with respect to a reference axis. This paper reports on the techniques used in the ETA-II accelerator alignment, and presents results from those measurements which show that acceleratormore » is magnetically aligned to within {approximately}{plus minus}200 microns. 3 refs., 8 figs.« less
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NASA Astrophysics Data System (ADS)
Sakanoi, T.; Fukunishi, H.; Mukai, T.
1995-10-01
The inverted-V field-aligned acceleration region existing in the altitude range of several thousand kilometers plays an essential role for the magnetosphere-ionosphere coupling system. The adiabatic plasma theory predicts a linear relationship between field-aligned current density (J∥) and parallel potential drop (Φ∥), that is, J∥=KΦ∥, where K is the field-aligned conductance. We examined this relationship using the charged particle and magnetic field data obtained from the Akebono (Exos D) satellite. The potential drop above the satellite was derived from the peak energy of downward electrons, while the potential drop below the satellite was derived from two different methods: the peak energy of upward ions and the energy-dependent widening of electron loss cone. On the other hand, field-aligned current densities in the inverted-V region were estimated from the Akebono magnetometer data. Using these potential drops and field-aligned current densities, we estimated the linear field-aligned conductance KJΦ. Further, we obtained the corrected field-aligned conductance KCJΦ by applying the full Knight's formula to the current-voltage relationship. We also independently estimated the field-aligned conductance KTN from the number density and the thermal temperature of magnetospheric source electrons which were obtained by fitting accelerated Maxwellian functions for precipitating electrons. The results are summarized as follows: (1) The latitudinal dependence of parallel potential drops is characterized by a narrow V-shaped structure with a width of 0.4°-1.0°. (2) Although the inverted-V potential region exactly corresponds to the upward field aligned current region, the latitudinal dependence of upward current intensity is an inverted-U shape rather than an inverted-V shape. Thus it is suggested that the field-aligned conductance KCJΦ changes with a V-shaped latitudinal dependence. In many cases, KCJΦ values at the edge of the inverted-V region are about 5-10 times larger than those at the center. (3) By comparing KCJΦ with KTN, KCJΦ is found to be about 2-20 times larger than KTN. These results suggest that low-energy electrons such as trapped electrons, secondary and back-scattered electrons, and ionospheric electrons significantly contribute to upward field-aligned currents in the inverted-V region. It is therefore inferred that non adiabatic pitch angle scattering processes play an important role in the inverted-V region. .
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Quasiparticle Interfacial Level Alignment of Highly Hybridized Frontier Levels: H2O on TiO2(110)
DOE Office of Scientific and Technical Information (OSTI.GOV)
Migani, Annapaola; Mowbray, Duncan J.; Zhao, Jin
Knowledge of the frontier levels’ alignment prior to photoirradiation is necessary to achieve a complete quantitative description of H2O photocatalysis on TiO2(110). Although H2O on rutile TiO2(110) has been thoroughly studied both experimentally and theoretically, a quantitative value for the energy of the highest H2O occupied levels is still lacking. For experiment, this is due to the H2O levels being obscured by hybridization with TiO2(110) levels in the difference spectra obtained via ultraviolet photoemission spectroscopy (UPS). For theory, this is due to inherent difficulties in properly describing many-body effects at the H2O–TiO2(110) interface. Using the projected density of states (DOS)more » from state-of-the-art quasiparticle (QP) G0W0, we disentangle the adsorbate and surface contributions to the complex UPS spectra of H2O on TiO2(110). We perform this separation as a function of H2O coverage and dissociation on stoichiometric and reduced surfaces. Due to hybridization with the TiO2(110) surface, the H2O 3a1 and 1b1 levels are broadened into several peaks between 5 and 1 eV below the TiO2(110) valence band maximum (VBM). These peaks have both intermolecular and interfacial bonding and antibonding character. We find the highest occupied levels of H2O adsorbed intact and dissociated on stoichiometric TiO2(110) are 1.1 and 0.9 eV below the VBM. We also find a similar energy of 1.1 eV for the highest occupied levels of H2O when adsorbed dissociatively on a bridging O vacancy of the reduced surface. In both cases, these energies are significantly higher (by 0.6 to 2.6 eV) than those estimated from UPS difference spectra, which are inconclusive in this energy region. Finally, we apply self-consistent QPGW (scQPGW1) to obtain the ionization potential of the H2O–TiO2(110) interface.« less
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NASA Astrophysics Data System (ADS)
Fang, Fang
2011-12-01
Public awareness of the increasing energy crisis and the related serious environmental concerns has led to a significantly growing demand for alternative clean and renewable energy resources. Thin film are widely applied in multiple renewable energy devices owing to the reduced amount of raw materials and increase flexibility of choosing from low-cost candidates, which translates directly into reduced capital cost. This is a key driving force to make renewable technology competitive in the energy market. This thesis is focused on the measurement of energy level alignments at interfaces of thin film structures for renewable energy applications. There are two primary foci: II -VI semiconductor ZnSe/ZnTe thin film solar cells and Bi2Te3/Sb2Te3 thin film structures for thermoelectric applications. In both cases, the electronic structure and energy band alignment at interfaces usually controls the carrier transport behavior and determines the quality of the device. High-resolution photoemission spectroscopy (lab-based XPS & synchrotron-based UPS) was used to investigate the chemical and electronic properties of epitaxial Bi2Te3 and Sb2Te3 thin films, in order to validate the anticipated band alignment at interfaces in Bi 2Te3/Sb2Te3 superlattices as one favoring electron-transmission. A simple, thorough two-step treatment of a chemical etching in dilute hydrochloric acid solution and a subsequent annealing at ˜150°C under ultra-high vacuum environment is established to remove the surface oxides completely. It is an essential step to ensure the measurements on electronic states are acquired on stoichimetric, oxide-free clean surface of Bi 2Te3 and Sb2Te3 films. The direct measurement of valence band offsets (VBO) at a real Sb 2Te3/Bi2Te3 interface is designed based on the Kraut model; a special stacking film structure is prepared intentionally: sufficiently thin Sb2Te3 film on top of Bi2Te 3 that photoelectrons from both of them are collected simultaneously. From a combination of core levels and valence band ultraviolet photoemission spectra of the bulk materials as well as the heterojunction (Sb2Te 3/Bi2Te3), the VBO at p-type Sb2Te 3 and n-type Bi2Te3 is determined as 0.04 +/- 0.10 eV. Such a small energy offset is within the same magnitude of the thermal energy of kT, at room temperature. The motivation for the II-VI ZnTe-based thin film solar cell derives from the need to identify and overcome performance-limiting properties related to the processing of film deposition using close space sublimation (CSS). Chemical and electronic properties of the CSS grown ZnTe/ZnSe films were studied in x-ray diffraction, scanning electron microscopy and photoemission spectroscopy. Specifically, Se oxide was observed on the ZnSe surface, the removal of this oxide generated apparent offsets in the valence band and hence the alignment at the heterojunction energy diagram. Processing steps to mitigate oxidation yielded the best cells. Film structure was studied on the dependence of growth time; physical film damage is found during the initial stages when depositing ZnTe on a grown ZnSe film. Preliminary studies of films grown by evaporation and their characterizations are presented at last. In this thesis, a better understanding of the electronic structure at interfaces is built in two different thin film devices, and the resulting band energy diagram of the corresponding devices offered effective feedback in materials and device.The problem of energy equilibrium in the human body has received a great deal.
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Ohoyama, H; Maruyama, S
2012-06-28
Steric effect in the energy transfer reaction of N(2)(A(3)Σ(u)(+)) + NO(X(2)Π) → NO(A(2)Σ(+)) + N(2)(X(1)Σ(g)(+)) has been studied under crossed beam conditions at a collision energy of ~0.07 eV by using an aligned N(2)(A(3)Σ(u)(+)) beam prepared by a magnetic hexapole. The emission intensity of NO(A(2)Σ(+)) has been measured as a function of the magnetic orientation field direction (i.e., alignment of N(2)(A(3)Σ(u)(+))) in the collision frame. A significant alignment effect on the energy transfer probability is observed. The shape of the steric opacity function turns out to be most reactive at the oblique configuration of N(2)(A(3)Σ(u)(+)) with an orientation angle of γ(v(R)) ~ 45° with respect to the relative velocity vector (v(R)), which has a good correlation with the spatial distribution of the 2pπ(g)* molecular orbital of N(2)(A(3)Σ(u)(+)). We propose the electron exchange mechanism in which the energy transfer probability is dominantly controlled by the orbital overlap between N(2)(2pπ(g)*) and NO(6σ).
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Yu, Lu; Li, Qiuxiang; Shi, Zhenzhen; Liu, Hao; Wang, Yaping; Wang, Fuzhi; Zhang, Bing; Dai, Songyuan; Lin, Jun; Tan, Zhan'ao
2016-01-13
The insertion of an appropriate interfacial buffer layer between the photoactive layer and the contact electrodes makes a great impact on the performance of polymer solar cells (PSCs). Ideal interfacial buffer layers could minimize the interfacial traps and the interfacial barriers caused by the incompatibility between the photoactive layer and the electrodes. In this work, we utilized solution-processed hafnium(IV) acetylacetonate (Hf(acac)4) as an effective cathode buffer layer (CBL) in PSCs to optimize the energy level alignment between the photoactive layer and the cathode contact, with the short-circuit current density (Jsc), open-circuit voltage (Voc), and fill factor (FF) all simultaneously improved with Hf(acac)4 CBL, leading to enhanced power conversion efficiencies (PCEs). Ultraviolet photoemission spectroscopy (UPS) and scanning Kelvin probe microscopy (SKPM) were performed to confirm that the interfacial dipoles were formed with the same orientation direction as the built-in potential between the photoactive layer and Hf(acac)4 CBL, benefiting the exciton separation and electron transport/extraction. In addition, the optical characteristics and surface morphology of the Hf(acac)4 CBL were also investigated.
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NASA Technical Reports Server (NTRS)
Sato, T.; Walker, R. J.; Ashour-Abdalla, M.
1984-01-01
The energy conversion processes occurring in three-dimensional driven reconnection is analyzed. In particular, the energy conversion processes during localized reconnection in a taillike magnetic configuration are studied. It is found that three-dimensional driven reconnection is a powerful energy converter which transforms magnetic energy into plasma bulk flow and thermal energy. Three-dimensional driven reconnection is an even more powerful energy converter than two-dimensional reconnection, because in the three-dimensional case, plasmas were drawn into the reconnection region from the sides as well as from the top and bottom. Field-aligned currents are generated by three-dimensional driven reconnection. The physical mechanism responsible for these currents which flow from the tail toward the ionosphere on the dawnside of the reconnection region and from the ionosphere toward the tail on the duskside is identified. The field-aligned currents form as the neutral sheet current is diverted through the slow shocks which form on the outer edge of the reconnected field lines (outer edge of the plasma sheet).
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NASA Astrophysics Data System (ADS)
Xu, Xiaoqi
Reducing the energy consumed in the built environment is a key objective in many sustainability initiatives. Existing energy saving methods have consisted of physical interventions to buildings and/or behavioral modifications of occupants. However, such methods may not only suffer from their own disadvantages, e.g. high cost and transient effect, but also lose aggregate energy saving potential due to the oftentimes-associated single-building-focused view and an isolated examination of occupant behaviors. This dissertation attempts to overcome the limitations of traditional energy saving research and practical approaches, and enhance residential building energy efficiency and sustainability by proposing innovative energy strategies from a holistic perspective of the aggregate human-environment systems. This holistic perspective features: (1) viewing buildings as mutual influences in the built environment, (2) leveraging both the individual and contextualized social aspects of occupant behaviors, and (3) incorporating interactions between the built environment and human behaviors. First, I integrate three interlinked components: buildings, residents, and the surrounding neighborhood, and quantify the potential energy savings to be gained from renovating buildings at the inter-building level and leveraging neighborhood-contextualized occupant social networks. Following the confirmation of both the inter-building effect among buildings and occupants' interpersonal influence on energy conservation, I extend the research further by examining the synergy that may exist at the intersection between these "engineered" building networks and "social" peer networks, focusing specifically on the additional energy saving potential that could result from interactions between the two components. Finally, I seek to reach an alignment of the human and building environment subsystems by matching the thermostat preferences of each household with the thermal conditions within their apartment, and develop the Energy Saving Alignment Strategy to be considered in public housing assignment policy. This strategy and the inter-building level energy management strategies developed in my preceding research possess large-scale cost-effectiveness and may engender long-lasting influence compared with existing energy saving approaches. Building from the holistic framework of coupled human-environment systems, the findings of this research will advance knowledge of energy efficiency in the built environment and lead to the development of novel strategies to conserve energy in residential buildings.
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Advanced understanding on electronic structure of molecular semiconductors and their interfaces
NASA Astrophysics Data System (ADS)
Akaike, Kouki
2018-03-01
Understanding the electronic structure of organic semiconductors and their interfaces is critical to optimizing functionalities for electronics applications, by rational chemical design and appropriate combination of device constituents. The unique electronic structure of a molecular solid is characterized as (i) anisotropic electrostatic fields that originate from molecular quadrupoles, (ii) interfacial energy-level lineup governed by simple electrostatics, and (iii) weak intermolecular interactions that make not only structural order but also energy distributions of the frontier orbitals sensitive to atmosphere and interface growth. This article shows an overview on these features with reference to the improved understanding of the orientation-dependent electronic structure, comprehensive mechanisms of molecular doping, and energy-level alignment. Furthermore, the engineering of ionization energy by the control of the electrostatic fields and work function of practical electrodes by contact-induced doping is briefly described for the purpose of highlighting how the electronic structure impacts the performance of organic devices.
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Electrical Matching at Metal/Molecule Contacts for Efficient Heterogeneous Charge Transfer.
Sato, Shino; Iwase, Shigeru; Namba, Kotaro; Ono, Tomoya; Hara, Kenji; Fukuoka, Atsushi; Uosaki, Kohei; Ikeda, Katsuyoshi
2018-02-27
In a metal/molecule hybrid system, unavoidable electrical mismatch exists between metal continuum states and frontier molecular orbitals. This causes energy loss in the electron conduction across the metal/molecule interface. For efficient use of energy in a metal/molecule hybrid system, it is necessary to control interfacial electronic structures. Here we demonstrate that electrical matching between a gold substrate and π-conjugated molecular wires can be obtained by using monatomic foreign metal interlayers, which can change the degree of d-π* back-donation at metal/anchor contacts. This interfacial control leads to energy level alignment between the Fermi level of the metal electrode and conduction molecular orbitals, resulting in resonant electron conduction in the metal/molecule hybrid system. When this method is applied to molecule-modified electrocatalysts, the heterogeneous electrochemical reaction rate is considerably improved with significant suppression of energy loss at the internal electron conduction.
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Okuda, Mitsuhiro; Ogawa, Nobuhiro; Takeguchi, Masaki; Hashimoto, Ayako; Tagaya, Motohiro; Chen, Song; Hanagata, Nobutaka; Ikoma, Toshiyuki
2011-10-01
The mineralized structure of aligned collagen fibrils in a tilapia fish scale was investigated using transmission electron microscopy (TEM) techniques after a thin sample was prepared using aqueous techniques. Electron diffraction and electron energy loss spectroscopy data indicated that a mineralized internal layer consisting of aligned collagen fibrils contains hydroxyapatite crystals. Bright-field imaging, dark-field imaging, and energy-filtered TEM showed that the hydroxyapatite was mainly distributed in the hole zones of the aligned collagen fibrils structure, while needle-like materials composed of calcium compounds including hydroxyapatite existed in the mineralized internal layer. Dark-field imaging and three-dimensional observation using electron tomography revealed that hydroxyapatite and needle-like materials were mainly found in the matrix between the collagen fibrils. It was observed that hydroxyapatite and needle-like materials were preferentially distributed on the surface of the hole zones in the aligned collagen fibrils structure and in the matrix between the collagen fibrils in the mineralized internal layer of the scale.
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Band alignment of ZnO/multilayer MoS{sub 2} interface determined by x-ray photoelectron spectroscopy
DOE Office of Scientific and Technical Information (OSTI.GOV)
Liu, Xinke, E-mail: xkliu@szu.edu.cn, E-mail: liuwj@szu.edu.cn; He, Jiazhu; Chen, Le
2016-08-15
The energy band alignment between ZnO and multilayer (ML)-MoS{sub 2} was characterized using high-resolution x-ray photoelectron spectroscopy. The ZnO film was deposited using an atomic layer deposition tool, and ML-MoS{sub 2} was grown by chemical vapor deposition. A valence band offset (VBO) of 3.32 eV and a conduction band offset (CBO) of 1.12 eV were obtained for the ZnO/ML-MoS{sub 2} interface without any treatment. With CHF{sub 3} plasma treatment, a VBO and a CBO across the ZnO/ML-MoS{sub 2} interface were found to be 3.54 eV and 1.34 eV, respectively. With the CHF{sub 3} plasma treatment, the band alignment of the ZnO/ML-MoS{sub 2} interface hasmore » been changed from type II or staggered band alignment to type III or misaligned one, which favors the electron-hole pair separation. The band alignment difference is believed to be dominated by the down-shift in the core level of Zn 2p or the interface dipoles, which is caused by the interfacial layer rich in F.« less
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Electronic Chemical Potentials of Porous Metal–Organic Frameworks
2014-01-01
The binding energy of an electron in a material is a fundamental characteristic, which determines a wealth of important chemical and physical properties. For metal–organic frameworks this quantity is hitherto unknown. We present a general approach for determining the vacuum level of porous metal–organic frameworks and apply it to obtain the first ionization energy for six prototype materials including zeolitic, covalent, and ionic frameworks. This approach for valence band alignment can explain observations relating to the electrochemical, optical, and electrical properties of porous frameworks. PMID:24447027
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enoLOGOS: a versatile web tool for energy normalized sequence logos
Workman, Christopher T.; Yin, Yutong; Corcoran, David L.; Ideker, Trey; Stormo, Gary D.; Benos, Panayiotis V.
2005-01-01
enoLOGOS is a web-based tool that generates sequence logos from various input sources. Sequence logos have become a popular way to graphically represent DNA and amino acid sequence patterns from a set of aligned sequences. Each position of the alignment is represented by a column of stacked symbols with its total height reflecting the information content in this position. Currently, the available web servers are able to create logo images from a set of aligned sequences, but none of them generates weighted sequence logos directly from energy measurements or other sources. With the advent of high-throughput technologies for estimating the contact energy of different DNA sequences, tools that can create logos directly from binding affinity data are useful to researchers. enoLOGOS generates sequence logos from a variety of input data, including energy measurements, probability matrices, alignment matrices, count matrices and aligned sequences. Furthermore, enoLOGOS can represent the mutual information of different positions of the consensus sequence, a unique feature of this tool. Another web interface for our software, C2H2-enoLOGOS, generates logos for the DNA-binding preferences of the C2H2 zinc-finger transcription factor family members. enoLOGOS and C2H2-enoLOGOS are accessible over the web at . PMID:15980495
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Ohoyama, H
2013-12-21
The vector correlation between the alignment of reactant N2 (A (3)Σu(+)) and the alignment of product NO (A (2)Σ(+)) rotation has been studied in the energy transfer reaction of aligned N2 (A (3)Σu(+)) + NO (X (2)Π) → NO (A (2)Σ(+)) + N2 (X (1)Σg(+)) under the crossed beam condition at a collision energy of ~0.07 eV. NO (A (2)Σ(+)) emission in the two linear polarization directions (i.e., parallel and perpendicular with respect to the relative velocity vector v(R)) has been measured as a function of the alignment of N2 (A (3)Σu(+)) along its molecular axis in the collision frame. The degree of polarization of NO (A (2)Σ(+)) emission is found to depend on the alignment angle (θ(v(R))) of N2 (A (3)Σu(+)) in the collision frame. The shape of the steric opacity function at the two polarization conditions turns out to be extremely different from each other: The steric opacity function at the parallel polarization condition is more favorable for the oblique configuration of N2 (A (3)Σu(+)) at an alignment angle of θ(v(R)) ~ 45° as compared with that at the perpendicular polarization condition. The alignment of N2 (A (3)Σu(+)) is found to give a significant effect on the alignment of NO (A (2)Σ(+)) rotation in the collision frame: The N2 (A (3)Σu(+)) configuration at an oblique alignment angle θ(v(R)) ~ 45° leads to a parallel alignment of NO (A (2)Σ(+)) rotation (J-vector) with respect to v(R), while the axial and sideways configurations of N2 (A (3)Σu(+)) lead to a perpendicular alignment of NO (A (2)Σ(+)) rotation with respect to vR. These stereocorrelated alignments of the product rotation have a good correlation with the stereocorrelated reactivity observed in the multi-dimensional steric opacity function [H. Ohoyama and S. Maruyama, J. Chem. Phys. 137, 064311 (2012)].
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NASA Astrophysics Data System (ADS)
Liu, Xiaoliang; Yi, Shijuan; Wang, Chenggong; Wang, Congcong; Gao, Yongli
2014-04-01
The electronic structure evolution and energy level alignment have been investigated at interfaces comprising fullerene (C60)/4,4'-cyclohexylidenebis[N,N-bis(4-methylphenyl) benzenamine] (TAPC)/ molybdenum oxide (MoOx)/ indium tin oxide with ultraviolet photoemission spectroscopy and inverse photoemission spectroscopy. With deposition of TAPC upon MoOx, a dipole of 1.58 eV was formed at the TAPC/MoOx interface due to electron transfer from TAPC to MoOx. The highest occupied molecular orbital (HOMO) onset of TAPC was pinned closed to the Fermi level, leading to a p-doped region and thus increasing the carrier concentration at the very interface. The downward band bending and the resulting built-in field in TAPC were favorable for the hole transfer toward the TAPC/MoOx interface. The rigid downward shift of energy levels of TAPC indicated no significant interface chemistry at the interface. With subsequent deposition of C60 on TAPC, a dipole of 0.27 eV was observed at the C60/TAPC heterojunction due to the electron transfer from TAPC to C60. This led to a drop of the HOMO of TAPC near the C60/TAPC interface, and hence further enhanced the band bending in TAPC. The band bending behavior was also observed in C60, similarly creating a built-in field in C60 film and improving the electron transfer away from the C60/TAPC interface. It can be deduced from the interface analysis that a promising maximum open circuit voltage of 1.5 eV is achievable in C60/TAPC-based organic photovoltaic cells.
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Sparrey, Carolyn J; Salegio, Ernesto A; Camisa, William; Tam, Horace; Beattie, Michael S; Bresnahan, Jacqueline C
2016-06-15
Non-human primate (NHP) models of spinal cord injury better reflect human injury and provide a better foundation to evaluate potential treatments and functional outcomes. We combined finite element (FE) and surrogate models with impact data derived from in vivo experiments to define the impact mechanics needed to generate a moderate severity unilateral cervical contusion injury in NHPs (Macaca mulatta). Three independent variables (impactor displacement, alignment, and pre-load) were examined to determine their effects on tissue level stresses and strains. Mechanical measures of peak force, peak displacement, peak energy, and tissue stiffness were analyzed as potential determinants of injury severity. Data generated from FE simulations predicted a lateral shift of the spinal cord at high levels of compression (>64%) during impact. Submillimeter changes in mediolateral impactor position over the midline increased peak impact forces (>50%). Surrogate cords established a 0.5 N pre-load protocol for positioning the impactor tip onto the dural surface to define a consistent dorsoventral baseline position before impact, which corresponded with cerebrospinal fluid displacement and entrapment of the spinal cord against the vertebral canal. Based on our simulations, impactor alignment and pre-load were strong contributors to the variable mechanical and functional outcomes observed in in vivo experiments. Peak displacement of 4 mm after a 0.5N pre-load aligned 0.5-1.0 mm over the midline should result in a moderate severity injury; however, the observed peak force and calculated peak energy and tissue stiffness are required to properly characterize the severity and variability of in vivo NHP contusion injuries.
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NASA Astrophysics Data System (ADS)
Ren, C.; Lin, F. Y.; Ding, S. Y.; Li, Z. M.; Aruna, S. A.; Qiu, L.; Yao, X. X.; Yan, S. L.; Si, M. S.
1999-06-01
The effects of frequency and ac amplitude on ac susceptibility have been measured for a thin Tl2Ba2CaCu2O8 film in the range 100 Hz-100 kHz in magnetic field 0.52 T. A phenomenological equation with an asymmetrical distribution of thermally activated energy barriers has been used to analyse these frequency and amplitude dependences of the ac susceptibility icons/Journals/Common/chi" ALT="chi" ALIGN="TOP"/>(icons/Journals/Common/omega" ALT="omega" ALIGN="TOP"/>,hac) in the vicinity of the peak temperature of icons/Journals/Common/chi" ALT="chi" ALIGN="TOP"/>´´. We obtain the effective energy barrier U against amplitude hac (current density j): Uicons/Journals/Common/propto" ALT="propto" ALIGN="TOP"/> hac-0.38. This U(j) relationship shows that the flux lines are in the 3D collective creep regime. Therefore, we conclude that the effective energy barrier is in fact an average of the barrier's distribution, and the distribution function is a distinguished asymmetrical one in this 3D collective creep regime.
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Understanding the Interface Dipole of Copper Phthalocyanine (CuPc)/C60: Theory and Experiment.
Sai, Na; Gearba, Raluca; Dolocan, Andrei; Tritsch, John R; Chan, Wai-Lun; Chelikowsky, James R; Leung, Kevin; Zhu, Xiaoyang
2012-08-16
Interface dipole determines the electronic energy alignment in donor/acceptor interfaces and plays an important role in organic photovoltaics. Here we present a study combining first principles density functional theory (DFT) with ultraviolet photoemission spectroscopy (UPS) and time-of-flight secondary ion mass spectrometry (TOF-SIMS) to investigate the interface dipole, energy level alignment, and structural properties at the interface between CuPc and C60. DFT finds a sizable interface dipole for the face-on orientation, in quantitative agreement with the UPS measurement, and rules out charge transfer as the origin of the interface dipole. Using TOF-SIMS, we show that the interfacial morphology for the bilayer CuPc/C60 film is characterized by molecular intermixing, containing both the face-on and the edge-on orientation. The complementary experimental and theoretical results provide both insight into the origin of the interface dipole and direct evidence for the effect of interfacial morphology on the interface dipole.
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Dye-controlled interfacial electron transfer for high-current indium tin oxide photocathodes.
Huang, Zhongjie; He, Mingfu; Yu, Mingzhe; Click, Kevin; Beauchamp, Damian; Wu, Yiying
2015-06-01
Efficient sensitized photocathodes are highly desired for solar fuels and tandem solar cells, yet the development is hindered by the scarcity of suitable p-type semiconductors. The generation of high cathodic photocurrents by sensitizing a degenerate n-type semiconductor (tin-doped indium oxide; ITO) is reported. The sensitized mesoporous ITO electrodes deliver cathodic photocurrents of up to 5.96±0.19 mA cm(-2), which are close to the highest record in conventional p-type sensitized photocathodes. This is realized by the rational selection of dyes with appropriate energy alignments with ITO. The energy level alignment between the highest occupied molecular orbital of the sensitizer and the conduction band of ITO is crucial for efficient hole injection. Transient absorption spectroscopy studies demonstrate that the cathodic photocurrent results from reduction of the photoexcited sensitizer by free electrons in ITO. Our results reveal a new perspective toward the selection of electrode materials for sensitized photocathodes. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
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Zeng, Wenjin; Liu, Xingming; Guo, Xiangru; Niu, Qiaoli; Yi, Jianpeng; Xia, Ruidong; Min, Yong
2017-03-24
This review presents an overall discussion on the morphology analysis and optimization for perovskite (PVSK) solar cells. Surface morphology and energy alignment have been proven to play a dominant role in determining the device performance. The effect of the key parameters such as solution condition and preparation atmosphere on the crystallization of PVSK, the characterization of surface morphology and interface distribution in the perovskite layer is discussed in detail. Furthermore, the analysis of interface energy level alignment by using X-ray photoelectron spectroscopy and ultraviolet photoelectron spectroscopy is presented to reveals the correlation between morphology and charge generation and collection within the perovskite layer, and its influence on the device performance. The techniques including architecture modification, solvent annealing, etc. were reviewed as an efficient approach to improve the morphology of PVSK. It is expected that further progress will be achieved with more efforts devoted to the insight of the mechanism of surface engineering in the field of PVSK solar cells.
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Photoresist thin-film effects on alignment process capability
NASA Astrophysics Data System (ADS)
Flores, Gary E.; Flack, Warren W.
1993-08-01
Two photoresists were selected for alignment characterization based on their dissimilar coating properties and observed differences on alignment capability. The materials are Dynachem OFPR-800 and Shipley System 8. Both photoresists were examined on two challenging alignment levels in a submicron CMOS process, a nitride level and a planarized second level metal. An Ultratech Stepper model 1500 which features a darkfield alignment system with a broadband green light for alignment signal detection was used for this project. Initially, statistically designed linear screening experiments were performed to examine six process factors for each photoresist: viscosity, spin acceleration, spin speed, spin time, softbake time, and softbake temperature. Using the results derived from the screening experiments, a more thorough examination of the statistically significant process factors was performed. A full quadratic experimental design was conducted to examine viscosity, spin speed, and spin time coating properties on alignment. This included a characterization of both intra and inter wafer alignment control and alignment process capability. Insight to the different alignment behavior is analyzed in terms of photoresist material properties and the physical nature of the alignment detection system.
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Topographically induced homeotropic alignment of liquid crystals on self-assembled opal crystals.
Kumar, Pankaj; Oh, Su Yeon; Baliyan, Vijay K; Kundu, Sudarshan; Lee, Seung Hee; Kang, Shin-Woong
2018-04-02
The surface of multilayered opal crystals resulted in homeotropic alignment of liquid crystal (LC), originated from the surface topography of opal crystals rather than a chemical nature of the nanoparticles. The polar anchoring energy (5.51 × 10 -5 J/m 2 ) of the crystal surface for nematic LC molecules was in a similar range to the conventional polyimide alignment layer (2.11 × 10 -5 J/m 2 ) used for commercial applications. The critical length scale for anchoring transition was approximately Lw = ~1 μm. If a diameter of particle d < 1 μm for opal crystals, LC molecules preferred to anchor vertically to the surface to minimize elastic free energy of bulk LCs. The LC favored a planar anchoring if d > 1 μm. The results provide crucial insights to understand the homeotropic alignment of LCs on solid surfaces and therefore offer opportunities to develop novel materials for a vertical alignment of LCs.
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NASA Technical Reports Server (NTRS)
Nakamura, R.; Sergeev, V. A.; Baumjohann, W.; Plaschke, F.; Magnes, W.; Fischer, D.; Varsani, A.; Schmid, D.; Nakamura, T. K. M.; Russell, C. T.;
2016-01-01
We report on field-aligned current observations by the four Magnetospheric Multiscale (MMS) spacecraft near the plasma sheet boundary layer (PSBL) during two major substorms on 23 June 2015. Small-scale field-aligned currents were found embedded in fluctuating PSBL flux tubes near the Separatrix region. We resolve, for the first time, short-lived earthward (downward) intense field-aligned current sheets with thicknesses of a few tens of kilometers, which are well below the ion scale, on flux tubes moving equatorward earth ward during outward plasma sheet expansion. They coincide with upward field-aligned electron beams with energies of a few hundred eV. These electrons are most likely due to acceleration associated with a reconnection jet or high-energy ion beam-produced disturbances. The observations highlight coupling of multiscale processes in PSBL as a consequence of magnetotail reconnection.
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Nakamura, R; Sergeev, V A; Baumjohann, W; Plaschke, F; Magnes, W; Fischer, D; Varsani, A; Schmid, D; Nakamura, T K M; Russell, C T; Strangeway, R J; Leinweber, H K; Le, G; Bromund, K R; Pollock, C J; Giles, B L; Dorelli, J C; Gershman, D J; Paterson, W; Avanov, L A; Fuselier, S A; Genestreti, K; Burch, J L; Torbert, R B; Chutter, M; Argall, M R; Anderson, B J; Lindqvist, P-A; Marklund, G T; Khotyaintsev, Y V; Mauk, B H; Cohen, I J; Baker, D N; Jaynes, A N; Ergun, R E; Singer, H J; Slavin, J A; Kepko, E L; Moore, T E; Lavraud, B; Coffey, V; Saito, Y
2016-05-28
We report on field-aligned current observations by the four Magnetospheric Multiscale (MMS) spacecraft near the plasma sheet boundary layer (PSBL) during two major substorms on 23 June 2015. Small-scale field-aligned currents were found embedded in fluctuating PSBL flux tubes near the separatrix region. We resolve, for the first time, short-lived earthward (downward) intense field-aligned current sheets with thicknesses of a few tens of kilometers, which are well below the ion scale, on flux tubes moving equatorward/earthward during outward plasma sheet expansion. They coincide with upward field-aligned electron beams with energies of a few hundred eV. These electrons are most likely due to acceleration associated with a reconnection jet or high-energy ion beam-produced disturbances. The observations highlight coupling of multiscale processes in PSBL as a consequence of magnetotail reconnection.
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Amekura, Hiro, E-mail: amekura.hiroshi@nims.go.jp; Akhmadaliev, Shavkat; Zhou, Shengqiang
When ion irradiation introduces point-defects in semiconductors/insulators, discrete energy levels can be introduced in the bandgap, and then optical transitions whose energies are lower than the bandgap become possible. The electronic transitions between the discrete level and the continuous host band are observed as a continuous tail starting from the fundamental edge. This is the well-known mechanism of the absorption tail close to the band-edge observed in many semiconductors/insulators. In this paper, we propose another mechanism for the absorption tail, which is probably active in Nd-doped yttrium aluminum garnet (Nd:YAG) after ion irradiation and annealing. A Nd:YAG bulk crystal wasmore » irradiated with 15 MeV Au{sup 5+} ions to a fluence of 8 × 10{sup 14} ions/cm{sup 2}. The irradiation generates an amorphous layer of ∼3 μm thick with refractive index reduction of Δn = −0.03. Thermal annealing at 1000 °C induces recrystallization to randomly aligned small crystalline grains. Simultaneously, an extraordinarily long absorption tail appeared in the optical spectrum covering from 0.24 to ∼2 μm without fringes. The origin of the tail is discussed based on two models: (i) conventional electronic transitions between defect levels and YAG host band and (ii) enhanced light scattering by randomly aligned small grains.« less
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Tummeltshammer, Clemens; Taylor, Alaric; Kenyon, Anthony J.
2014-11-07
We investigate homeotropically aligned fluorophores and Förster resonance energy transfer (FRET) for luminescent solar concentrators using Monte-Carlo ray tracing. The homeotropic alignment strongly improves the trapping efficiency, while FRET circumvents the low absorption at homeotropic alignment by separating the absorption and emission processes. We predict that this design doped with two organic dye molecules can yield a 82.9% optical efficiency improvement compared to a single, arbitrarily oriented dye molecule. We also show that quantum dots are prime candidates for absorption/donor fluorophores due to their wide absorption band. The potentially strong re-absorption and low quantum yield of quantum dots is notmore » a hindrance for this design.« less
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Theoretical Study of Energy Levels and Transition Probabilities of Boron Atom
NASA Astrophysics Data System (ADS)
Tian Yi, Zhang; Neng Wu, Zheng
2009-08-01
Full Text PDF Though the electrons configuration for boron atom is simple and boron atom has long been of interest for many researchers, the theoretical studies for properties of BI are not systematic, there are only few results reported on energy levels of high excited states of boron, and transition measurements are generally restricted to transitions involving ground states and low excited states without considering fine structure effects, provided only multiplet results, values for transitions between high excited states are seldom performed. In this article, by using the scheme of the weakest bound electron potential model theory calculations for energy levels of five series are performed and with the same method we give the transition probabilities between excited states with considering fine structure effects. The comprehensive set of calculations attempted in this paper could be of some value to workers in the field because of the lack of published calculations for the BI systems. The perturbations coming from foreign perturbers are taken into account in studying the energy levels. Good agreement between our results and the accepted values taken from NIST has been obtained. We also reported some values of energy levels and transition probabilities not existing on the NIST data bases. 2016-01-01
The tunable properties of molecular materials place them among the favorites for a variety of future generation devices. In addition, to maintain the current trend of miniaturization of those devices, a departure from the present top-down production methods may soon be required and self-assembly appears among the most promising alternatives. On-surface synthesis unites the promises of molecular materials and of self-assembly, with the sturdiness of covalently bonded structures: an ideal scenario for future applications. Following this idea, we report the synthesis of functional extended nanowires by self-assembly. In particular, the products correspond to one-dimensional organic semiconductors. The uniaxial alignment provided by our substrate templates allows us to access with exquisite detail their electronic properties, including the full valence band dispersion, by combining local probes with spatial averaging techniques. We show how, by selectively doping the molecular precursors, the product’s energy level alignment can be tuned without compromising the charge carrier’s mobility. PMID:26841052
NASA Astrophysics Data System (ADS)
Das, R. K.; Li, Z.; Perera, H.; Williamson, J. F.
1996-06-01
Practical dosimeters in brachytherapy, such as thermoluminescent dosimeters (TLD) and diodes, are usually calibrated against low-energy megavoltage beams. To measure absolute dose rate near a brachytherapy source, it is necessary to establish the energy response of the detector relative to that of the calibration energy. The purpose of this paper is to assess the accuracy of Monte Carlo photon transport (MCPT) simulation in modelling the absolute detector response as a function of detector geometry and photon energy. We have exposed two different sizes of TLD-100 (LiF chips) and p-type silicon diode detectors to calibrated
, HDR source 
and superficial x-ray beams. For the Scanditronix electron-field diode, the relative detector response, defined as the measured detector readings per measured unit of air kerma, varied from 
(40 kVp beam) to 
( beam). Similarly for the large and small chips the same quantity varied from 
and 
, respectively. Monte Carlo simulation was used to calculate the absorbed dose to the active volume of the detector per unit air kerma. If the Monte Carlo simulation is accurate, then the absolute detector response, which is defined as the measured detector reading per unit dose absorbed by the active detector volume, and is calculated by Monte Carlo simulation, should be a constant. For the diode, the absolute response is 
. For TLDs of size 
the absolute response is 
and for TLDs of 
it is 
. From the above results we can conclude that the absolute response function of detectors (TLDs and diodes) is directly proportional to absorbed dose by the active volume of the detector and is independent of beam quality.-
USDA-ARS?s Scientific Manuscript database
The dynamic mechanical behavior and energy absorption characteristics of nano-enhanced functionally graded composites, consisting of 3 layers of vertically aligned carbon nanotube (VACNT) forests grown on woven fiber-glass (FG) layer and embedded within 10 layers of woven FG, with polyester (PE) and...
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Field gradients can control the alignment of nanorods.
Ooi, Chinchun; Yellen, Benjamin B
2008-08-19
This work is motivated by the unexpected experimental observation that field gradients can control the alignment of nonmagnetic nanorods immersed inside magnetic fluids. In the presence of local field gradients, nanorods were observed to align perpendicular to the external field at low field strengths, but parallel to the external field at high field strengths. The switching behavior results from the competition between a preference to align with the external field (orientational potential energy) and preference to move into regions of minimum magnetic field (positional potential energy). A theoretical model is developed to explain this experimental behavior by investigating the statistics of nanorod alignment as a function of both the external uniform magnetic field strength and the local magnetic field variation above a periodic array of micromagnets. Computational phase diagrams are developed which indicate that the relative population of nanorods in parallel and perpendicular states can be adjusted through several control parameters. However, an energy barrier to rotation was discovered to influence the rate kinetics and restrict the utility of this assembly technique to nanorods which are slightly shorter than the micromagnet length. Experimental results concerning the orientation of nanorods inside magnetic fluid are also presented and shown to be in strong agreement with the theoretical work.
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NASA Astrophysics Data System (ADS)
Gkioulidou, M.; Mitchell, D. G.; Ukhorskiy, S.; Ohtani, S.; Takahashi, K.
2017-12-01
The low-energy (eV to hundreds of eV) ion population in the inner magnetosphere, the warm plasma cloak, and in particular its heavy ion component, the O+ torus, is crucial to magnetospheric dynamics. Yet, although the effects of high latitude and cusp ionospheric O+ outflow and its subsequent transport and acceleration within the magnetotail and plasma sheet have been extensively studied, the source of low-energy O+ within the inner magnetosphere (already observed by the DE1 spacecraft in the 80s) remains a compelling open question. The HOPE instrument aboard each of the Van Allen Probes, moving in highly elliptical, equatorial orbits with apogee of 5.8 RE, has repeatedly detected low-energy O+ field-aligned enhancements. We present a comprehensive study of one such event, where low energy O+ field-aligned intensity enhancements were observed, both at small and large pitch angles, during a geomagnetic storm. The energy spectrogram exhibited a dispersive signature and a banded structure, features that our simple particle tracing simulation demonstrated are due to O+ ions outflowing from both hemispheres of the night-side ionosphere directly into the magnetosphere within L = 4, and subsequently bouncing from one hemisphere to the other. These outflows are associated with field-aligned Poynting flux enhancements and field-aligned electron beams, as observed at the Van Allen Probes location, revealing energy transport from the magnetosphere to ionosphere as well as simultaneous field-aligned electron heating. We also incorporate ionospheric measurements, such as field-aligned currents, as those are inferred by AMPERE data. The combination of unprecedented simultaneous magnetospheric and ionospheric observations allow us to investigate the processes that lead to an O+ outflow event from the low-latitude, night-side ionosphere directly into the inner magnetosphere. The ubiquity of such events in the Van Allen Probes data might reveal one of the sources for the O+ torus.
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Evidencing Learning Outcomes: A Multi-Level, Multi-Dimensional Course Alignment Model
ERIC Educational Resources Information Center
Sridharan, Bhavani; Leitch, Shona; Watty, Kim
2015-01-01
This conceptual framework proposes a multi-level, multi-dimensional course alignment model to implement a contextualised constructive alignment of rubric design that authentically evidences and assesses learning outcomes. By embedding quality control mechanisms at each level for each dimension, this model facilitates the development of an aligned…
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NASA Astrophysics Data System (ADS)
Kim, Byungwoo; Chung, Haegeun; Kim, Woong
2012-04-01
We demonstrate the high performance of supercapacitors fabricated with vertically aligned carbon nanotubes and nonaqueous electrolytes such as ionic liquids and conventional organic electrolytes. Specific capacitance, maximum power and energy density of the supercapacitor measured in ionic liquid were ˜75 F g-1, ˜987 kW kg-1 and ˜27 W h kg-1, respectively. The high power performance was consistently indicated by a fast relaxation time constant of 0.2 s. In addition, electrochemical oxidation of the carbon nanotubes improved the specific capacitance (˜158 F g-1) and energy density (˜53 W h kg-1). Both high power and energy density could be attributed to the fast ion transport realized by the alignment of carbon nanotubes and the wide operational voltage defined by the ionic liquid. The demonstrated carbon-nanotube- and nonaqueous-electrolyte-based supercapacitors show great potential for the development of high-performance energy storage devices.
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Kim, Byungwoo; Chung, Haegeun; Kim, Woong
2012-04-20
We demonstrate the high performance of supercapacitors fabricated with vertically aligned carbon nanotubes and nonaqueous electrolytes such as ionic liquids and conventional organic electrolytes. Specific capacitance, maximum power and energy density of the supercapacitor measured in ionic liquid were ~75 F g(-1), ~987 kW kg(-1) and ~27 W h kg(-1), respectively. The high power performance was consistently indicated by a fast relaxation time constant of 0.2 s. In addition, electrochemical oxidation of the carbon nanotubes improved the specific capacitance (~158 F g(-1)) and energy density (~53 W h kg(-1)). Both high power and energy density could be attributed to the fast ion transport realized by the alignment of carbon nanotubes and the wide operational voltage defined by the ionic liquid. The demonstrated carbon-nanotube- and nonaqueous-electrolyte-based supercapacitors show great potential for the development of high-performance energy storage devices. © 2012 IOP Publishing Ltd
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ERIC Educational Resources Information Center
Eichman, Bruce W.
2013-01-01
Organizational executives are concerned with the insufficient alignment of Information Technology (IT) investments to achieve computed based information systems effectiveness. Survey results of senior executives determined that in spite of applying enormous amounts of resources and energy attempting to prioritize and effectively align these…
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Energy-level alignment in organic dye-sensitized TiO2 from GW calculations.
Umari, P; Giacomazzi, L; De Angelis, F; Pastore, M; Baroni, Stefano
2013-07-07
The electronic energy levels of some representative isolated and oxide-supported organic dyes, relevant for photovoltaic applications, are investigated using many-body perturbation theory within the GW approximation. We consider a set of all-organic dyes (denominated L0, L2, L3, and L4) featuring the same donor and anchor groups and differing for the linker moieties. We first calculate the energy levels of the isolated molecules, thus allowing us to address the effects of the different linker groups, and resulting in good agreement with photo-electron spectroscopic and electrochemical data. We then consider the L0 dye adsorbed on the (101) surface of anatase-TiO2. We find a density of occupied states in agreement with experimental photo-electron data. The HOMO-LUMO energy gap of the L0 dye is found to be reduced by ~1 eV upon adsorption. Our results validate the reliability of GW calculations for photovoltaic applications and point to their potential as a powerful tool for the screening and rational design of new components of electrochemical solar cells.
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NASA Astrophysics Data System (ADS)
Schäfer, Björn Malte; Merkel, Philipp M.
2017-09-01
This paper describes intrinsic ellipticity correlations between galaxies, their statistical properties, their observability with future surveys and their interference with weak gravitational lensing measurements. Using an angular-momentum-based, quadratic intrinsic alignment model we derive correlation functions of the ellipticity components and project them to yield the four non-zero angular ellipticity spectra C^ɛ _E(ℓ), C^ɛ _B(ℓ), C^ɛ _C(ℓ) and C^ɛ _S(ℓ) in their generalization to tomographic surveys. For a Euclid-like survey, these spectra would have amplitudes smaller than the weak lensing effect on non-linear structures, but would constitute an important systematics. Computing estimation biases for cosmological parameters derived from an alignment-contaminated survey suggests biases of +5σw for the dark energy equation of state parameter w, -20σ _{Ω _m} for the matter density Ωm and -12σ _{σ _8} for the spectrum normalization σ8. Intrinsic alignments yield a signal that is easily observable with a survey similar to Euclid: while not independent, significances for estimates of each of the four spectra reach values of tens of σ if weak lensing and shape noise are considered as noise sources, which suggests relative uncertainties on alignment parameters at the percent level, implying that galaxy alignment mechanisms can be investigated by future surveys.
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Eastham, Nicholas D; Logsdon, Jenna L; Manley, Eric F; Aldrich, Thomas J; Leonardi, Matthew J; Wang, Gang; Powers-Riggs, Natalia E; Young, Ryan M; Chen, Lin X; Wasielewski, Michael R; Melkonyan, Ferdinand S; Chang, Robert P H; Marks, Tobin J
2018-01-01
Bulk-heterojunction organic photovoltaic materials containing nonfullerene acceptors (NFAs) have seen remarkable advances in the past year, finally surpassing fullerenes in performance. Indeed, acceptors based on indacenodithiophene (IDT) have become synonymous with high power conversion efficiencies (PCEs). Nevertheless, NFAs have yet to achieve fill factors (FFs) comparable to those of the highest-performing fullerene-based materials. To address this seeming anomaly, this study examines a high efficiency IDT-based acceptor, ITIC, paired with three donor polymers known to achieve high FFs with fullerenes, PTPD3T, PBTI3T, and PBTSA3T. Excellent PCEs up to 8.43% are achieved from PTPD3T:ITIC blends, reflecting good charge transport, optimal morphology, and efficient ITIC to PTPD3T hole-transfer, as observed by femtosecond transient absorption spectroscopy. Hole-transfer is observed from ITIC to PBTI3T and PBTSA3T, but less efficiently, reflecting measurably inferior morphology and nonoptimal energy level alignment, resulting in PCEs of 5.34% and 4.65%, respectively. This work demonstrates the importance of proper morphology and kinetics of ITIC → donor polymer hole-transfer in boosting the performance of polymer:ITIC photovoltaic bulk heterojunction blends. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
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Reduced energy offset via substitutional doping for efficient organic/inorganic hybrid solar cells.
Jin, Xiao; Sun, Weifu; Zhang, Qin; Ruan, Kelian; Cheng, Yuanyuan; Xu, Haijiao; Xu, Zhongyuan; Li, Qinghua
2015-06-01
Charge carrier transport in bulk heterojunction that is central to the device performance of solar cells is sensitively dependent on the energy level alignment of acceptor and donor. However, the effect of energy level regulation induced by nickel ions on the primary photoexcited electron transfer and the performance of P3HT/TiO2 hybrid solar cells remains being poorly understood and rarely studied. Here we demonstrate that the introduction of the versatile nickel ions into TiO2 nanocrystals can significantly elevate the conduction and valence band energy levels of the acceptor, thus resulting in a remarkable reduction of energy level offset between the conduction band of acceptor and lowest unoccupied molecular orbital of donor. By applying transient photoluminescence and femtosecond transient absorption spectroscopies, we demonstrate that the electron transfer becomes more competitive after incorporating nickel ions. In particular, the electron transfer life time is shortened from 30.2 to 16.7 ps, i.e., more than 44% faster than pure TiO2 acceptor, thus leading to a notable increase of power conversion efficiency in organic/inorganic hybrid solar cells. This work underscores the promising virtue of engineering the reduction of 'excess' energy offset to accelerate electron transport and demonstrates the potential of nickel ions in applications of solar energy conversion and photon detectors.
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Some Alignment Considerations for the Next Linear Collider
DOE Office of Scientific and Technical Information (OSTI.GOV)
Ruland, R
Next Linear Collider type accelerators require a new level of alignment quality. The relative alignment of these machines is to be maintained in an error envelope dimensioned in micrometers and for certain parts in nanometers. In the nanometer domain our terra firma cannot be considered monolithic but compares closer to jelly. Since conventional optical alignment methods cannot deal with the dynamics and cannot approach the level of accuracy, special alignment and monitoring techniques must be pursued.
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Salegio, Ernesto A.; Camisa, William; Tam, Horace; Beattie, Michael S.; Bresnahan, Jacqueline C.
2016-01-01
Abstract Non-human primate (NHP) models of spinal cord injury better reflect human injury and provide a better foundation to evaluate potential treatments and functional outcomes. We combined finite element (FE) and surrogate models with impact data derived from in vivo experiments to define the impact mechanics needed to generate a moderate severity unilateral cervical contusion injury in NHPs (Macaca mulatta). Three independent variables (impactor displacement, alignment, and pre-load) were examined to determine their effects on tissue level stresses and strains. Mechanical measures of peak force, peak displacement, peak energy, and tissue stiffness were analyzed as potential determinants of injury severity. Data generated from FE simulations predicted a lateral shift of the spinal cord at high levels of compression (>64%) during impact. Submillimeter changes in mediolateral impactor position over the midline increased peak impact forces (>50%). Surrogate cords established a 0.5 N pre-load protocol for positioning the impactor tip onto the dural surface to define a consistent dorsoventral baseline position before impact, which corresponded with cerebrospinal fluid displacement and entrapment of the spinal cord against the vertebral canal. Based on our simulations, impactor alignment and pre-load were strong contributors to the variable mechanical and functional outcomes observed in in vivo experiments. Peak displacement of 4 mm after a 0.5N pre-load aligned 0.5–1.0 mm over the midline should result in a moderate severity injury; however, the observed peak force and calculated peak energy and tissue stiffness are required to properly characterize the severity and variability of in vivo NHP contusion injuries. PMID:26670940
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Structure of an energetic narrow discrete arc
NASA Technical Reports Server (NTRS)
Mcfadden, J. P.; Carlson, C. W.; Boehm, M. H.
1990-01-01
Particle distributions, waves, dc electric fields, and magnetic fields were measured by two sounding rockets at altitudes of 950 and 430 km through an energetic (greater than 5 keV) narrow (about 10 km) stable discrete arc. Although the payloads' magnetic footprints were separated by only 50 km, differences in the arc's structure were observed including the spatial width, peak energy, and characteristic spectra. The energetic electron precipitation included both slowly varying isotropic fluxes that formed an inverted-V energy-time signature and rapidly varying field-aligned fluxes at or below the isotropic spectral peak. The isotropic precipitation had a flux discontinuity inside the arc indicating the arc was present on a boundary between two different magnetospheric plasmas. Dispersive and nondispersive bursts of field-aligned electrons were measured throughout the arc, appearing over broad energy ranges or as monoenergetic beams. Dispersive bursts gave variable source distances less than 8000 km. Plateauing of some of the most intense bursts suggests that waves stabilized these electrons. During the lower altitude arc crossing, the field-aligned component formed a separate inverted-V energy-time signature whose peak energy was half the isotropic peak energy.
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Selective p-i-n photodetector with resonant tunneling
DOE Office of Scientific and Technical Information (OSTI.GOV)
Mil'shtein, S.; Wilson, S.; Pillai, A.
2014-05-15
There are different fundamental approaches to designing selective photodetectors, where the selectivity of optical spectra is produced by a filtering aperture. However, manufacturing of multilayered filters is cumbersome for epitaxial technology. In the current study, we offer a novel approach in design of selective photodetectors. A p-i-n photodetector with superlattices in top n-layer becomes transparent for photons where hν<>E{sub ng}+E{sub n1}, the light will be absorbed, simultaneously producing high energy (hot) electrons. The designed thickness of the structure does prevent thermal relaxation of high energy electrons by thus enhancing the selectivity of the photodetector. However the most important selectivity elementmore » is the resonant tunneling which does happen only for electrons occupying E{sub n1} energy levels as they transfer to levels E{sub i1}aligned under reverse biasing.« less
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Interfacial Electronic Structures of Photodetectors Based on C8BTBT/Perovskite.
Li, Lin; Tong, Sichao; Zhao, Yuan; Wang, Can; Wang, Shitan; Lyu, Lu; Huang, Yingbao; Huang, Han; Yang, Junliang; Niu, Dongmei; Liu, Xiaoliang; Gao, Yongli
2018-06-07
Comprehensive measurements of ultraviolet photoemission spectroscopy, X-ray photoemission spectroscopy, X-ray diffraction, and atomic force microscopy are adopted to investigate the corelevance of energy level alignment, molecular orientation, and film growth of Au/C8BTBT/perovskite interfaces. A small energy offset of valence band maximum of 0.06 eV between perovskite and C8BTBT makes hole transportation feasible. About 0.65 eV upward shift of energy levels is observed with the deposition of the Au film on C8BTBT, which enhances hole transportation to the Au electrode. The observations from the interface analysis are supported by a prototype photodetector of Au (80 nm)/C8BTBT (20 nm)/perovskite (100 nm) that exhibits excellent performances whose responsivity can reach up to 2.65 A W -1 , 4 times higher than the best CH 3 NH 3 PbI 3 photodetectors.
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Nanoimprinted ultrafine line and space nanogratings for liquid crystal alignment.
Liu, Yan Jun; Loh, Wei Wei; Leong, Eunice Sok Ping; Kustandi, Tanu Suryadi; Sun, Xiao Wei; Teng, Jing Hua
2012-11-23
Ultrafine 50 nm line and space nanogratings were fabricated using nanoimprint lithography, and were further used as an alignment layer for liquid crystals. The surface morphologies of the nanogratings were characterized and their surface energies were estimated through the measurement of the contact angles for two different liquids. Experimental results show that the surface energies of the nanogratings are anisotropic: the surface free energy towards the direction parallel to the grating lines is higher than that in the direction perpendicular to the grating lines. Electro-optical characteristics were tested from a twisted nematic liquid crystal cell, which was assembled using two identical nanogratings. Experimental results show that such a kind of nanograting is promising as an alternative to the conventional rubbing process for liquid crystal alignment.
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2014-01-01
We demonstrate through PdO doping that creation of heterojunctions on Co3O4 nanoparticles can quantitatively adjust band-gap and Fermi energy levels to study the impact of metal oxide nanoparticle semiconductor properties on cellular redox homeostasis and hazard potential. Flame spray pyrolysis (FSP) was used to synthesize a nanoparticle library in which the gradual increase in the PdO content (0–8.9%) allowed electron transfer from Co3O4 to PdO to align Fermi energy levels across the heterojunctions. This alignment was accompanied by free hole accumulation at the Co3O4 interface and production of hydroxyl radicals. Interestingly, there was no concomitant superoxide generation, which could reflect the hole dominance of a p-type semiconductor. Although the electron flux across the heterojunctions induced upward band bending, the Ec levels of the doped particles showed energy overlap with the biological redox potential (BRP). This allows electron capture from the redox couples that maintain the BRP from −4.12 to −4.84 eV, causing disruption of cellular redox homeostasis and induction of oxidative stress. PdO/Co3O4 nanoparticles showed significant increases in cytotoxicity at 25, 50, 100, and 200 μg/mL, which was enhanced incrementally by PdO doping in BEAS-2B and RAW 264.7 cells. Oxidative stress presented as a tiered cellular response involving superoxide generation, glutathione depletion, cytokine production, and cytotoxicity in epithelial and macrophage cell lines. A progressive series of acute pro-inflammatory effects could also be seen in the lungs of animals exposed to incremental PdO-doped particles. All considered, generation of a combinatorial PdO/Co3O4 nanoparticle library with incremental heterojunction density allowed us to demonstrate the integrated role of Ev, Ec, and Ef levels in the generation of oxidant injury and inflammation by the p-type semiconductor, Co3O4. PMID:24673286
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Zhang, Haiyuan; Pokhrel, Suman; Ji, Zhaoxia; Meng, Huan; Wang, Xiang; Lin, Sijie; Chang, Chong Hyun; Li, Linjiang; Li, Ruibin; Sun, Bingbing; Wang, Meiying; Liao, Yu-Pei; Liu, Rong; Xia, Tian; Mädler, Lutz; Nel, André E
2014-04-30
We demonstrate through PdO doping that creation of heterojunctions on Co3O4 nanoparticles can quantitatively adjust band-gap and Fermi energy levels to study the impact of metal oxide nanoparticle semiconductor properties on cellular redox homeostasis and hazard potential. Flame spray pyrolysis (FSP) was used to synthesize a nanoparticle library in which the gradual increase in the PdO content (0-8.9%) allowed electron transfer from Co3O4 to PdO to align Fermi energy levels across the heterojunctions. This alignment was accompanied by free hole accumulation at the Co3O4 interface and production of hydroxyl radicals. Interestingly, there was no concomitant superoxide generation, which could reflect the hole dominance of a p-type semiconductor. Although the electron flux across the heterojunctions induced upward band bending, the E(c) levels of the doped particles showed energy overlap with the biological redox potential (BRP). This allows electron capture from the redox couples that maintain the BRP from -4.12 to -4.84 eV, causing disruption of cellular redox homeostasis and induction of oxidative stress. PdO/Co3O4 nanoparticles showed significant increases in cytotoxicity at 25, 50, 100, and 200 μg/mL, which was enhanced incrementally by PdO doping in BEAS-2B and RAW 264.7 cells. Oxidative stress presented as a tiered cellular response involving superoxide generation, glutathione depletion, cytokine production, and cytotoxicity in epithelial and macrophage cell lines. A progressive series of acute pro-inflammatory effects could also be seen in the lungs of animals exposed to incremental PdO-doped particles. All considered, generation of a combinatorial PdO/Co3O4 nanoparticle library with incremental heterojunction density allowed us to demonstrate the integrated role of E(v), E(c), and E(f) levels in the generation of oxidant injury and inflammation by the p-type semiconductor, Co3O4.
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Aligning for accountable care: Strategic practices for change in accountable care organizations.
Hilligoss, Brian; Song, Paula H; McAlearney, Ann Scheck
Alignment within accountable care organizations (ACOs) is crucial if these new entities are to achieve their lofty goals. However, the concept of alignment remains underexamined, and we know little about the work entailed in creating alignment. The aim of this study was to develop the concept of aligning by identifying and describing the strategic practices administrators use to align the structures, processes, and behaviors of their organizations and individual providers in pursuit of accountable care. We conducted 2-year qualitative case studies of four ACOs that have assumed full risk for the costs and quality of care for defined populations. Five strategic aligning practices were used by all four ACOs. Informing both aligns providers' understandings with the goals and value proposition of the ACO and aligns the providers' attention with the drivers of performance. Involving both aligns ACO leaders' understandings with the realities facing providers and aligns the policies of the ACO with the needs of providers. Enhancing both aligns the operations of individual provider practices with the operations of the ACO and aligns the trust of providers with the ACO. Motivating aligns what providers value with the goals of the ACO. Finally, evolving is a metapractice of learning and adapting that guides the execution of the other four practices. Our findings suggest that there are second-order cognitive (e.g., understandings and attention) and cultural (e.g., trust and values) levels of alignment, as well as a first-order operational level (organizational structures, processes, and incentives). A well-aligned organization may require ongoing repositioning at each of these levels, as well as attention to both cooperative and coordinative dimensions of alignment. Implications for research and practice are discussed.
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Strain-induced alignment and phase behavior of blue phase liquid crystals confined to thin films.
Bukusoglu, Emre; Martinez-Gonzalez, Jose A; Wang, Xiaoguang; Zhou, Ye; de Pablo, Juan J; Abbott, Nicholas L
2017-12-06
We report on the influence of surface confinement on the phase behavior and strain-induced alignment of thin films of blue phase liquid crystals (BPs). Confining surfaces comprised of bare glass, dimethyloctadecyl [3-(trimethoxysilyl)propyl] ammonium chloride (DMOAP)-functionalized glass, or polyvinyl alcohol (PVA)-coated glass were used with or without mechanically rubbing to influence the azimuthal anchoring of the BPs. These experiments reveal that confinement can change the phase behavior of the BP films. For example, in experiments performed with rubbed-PVA surfaces, we measured the elastic strain of the BPs to change the isotropic-BPII phase boundary, suppressing formation of BPII for film thicknesses incommensurate with the BPII lattice. In addition, we observed strain-induced alignment of the BPs to exhibit a complex dependence on both the surface chemistry and azimuthal alignment of the BPs. For example, when using bare glass surfaces causing azimuthally degenerate and planar anchoring, BPI oriented with (110) planes of the unit cell parallel to the contacting surfaces for thicknesses below 3 μm but transitioned to an orientation with (200) planes aligned parallel to the contacting surfaces for thicknesses above 4 μm. In contrast, BPI aligned with (110) planes parallel to confining surfaces for all other thicknesses and surface treatments, including bare glass with uniform azimuthal alignment. Complementary simulations based on minimization of the total free energy (Landau-de Gennes formalism) confirmed a thickness-dependent reorientation due to strain of BPI unit cells within a window of surface anchoring energies and in the absence of uniform azimuthal alignment. In contrast to BPI, BPII did not exhibit thickness-dependent orientations but did exhibit orientations that were dependent on the surface chemistry, a result that was also captured in simulations by varying the anchoring energies. Overall, the results in this paper reveal that the orientations assumed by BPs in thin films reflect a complex interplay of surface interactions and elastic energies associated with strain of the BP lattice. The results also provide new principles and methods to control the structure and properties of BP thin films, which may find use in BP-templated material synthesis, and BP-based optical and electronic devices.
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NO2 sensing at room temperature using vertically aligned MoS2 flakes network
NASA Astrophysics Data System (ADS)
Kumar, Rahul; Goel, Neeraj; Kumar, Mahesh
2018-04-01
To exploit the role of alignment of MoS2 flake in chemical sensing, here, we have synthesized the horizontally and vertically aligned MoS2 flake network using conventional chemical vapor deposition technique. The morphology and number of layers were confirmed by SEM and Raman spectroscopy, respectively. The sensing performance of horizontally aligned and vertically aligned flake network was investigated to NO2 at room temperature. Vertically aligned MoS2 based sensor showed higher sensitivity 51.54 % and 63.2 % compared to horizontally aligned MoS2 sensor' sensitivity of 35.32 % and 45.2 % to 50 ppm and 100 ppm NO2, respectively. This high sensitivity attributed to the high aspect ratio and high adsorption energy on the edge site of vertically aligned MoS2.
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NASA Astrophysics Data System (ADS)
Komsa, Hannu-Pekka; Broqvist, Peter; Pasquarello, Alfredo
2010-05-01
We investigate how various treatments of exact exchange affect defect charge transition levels and band edges in hybrid functional schemes for a variety of systems. We distinguish the effects of long-range vs short-range exchange and of local vs nonlocal exchange. This is achieved by the consideration of a set of four functionals, which comprise the semilocal Perdew-Burke-Ernzerhof (PBE) functional, the PBE hybrid (PBE0), the Heyd-Scuseria-Ernzerhof (HSE) functional, and a hybrid derived from PBE0 in which the Coulomb kernel in the exact exchange term is screened as in the HSE functional but which, unlike HSE, does not include a local expression compensating for the loss of the long-range exchange. We find that defect levels in PBE0 and in HSE almost coincide when aligned with respect to a common reference potential, due to the close total-energy differences in the two schemes. At variance, the HSE band edges determined within the same alignment scheme are found to shift significantly with respect to the PBE0 ones: the occupied and the unoccupied states undergo shifts of about +0.4eV and -0.4eV , respectively. These shifts are found to vary little among the materials considered. Through a rationale based on the behavior of local and nonlocal long-range exchange, this conclusion is generalized beyond the class of materials used in this study. Finally, we explicitly address the practice of tuning the band gap by adapting the fraction of exact exchange incorporated in the functional. When PBE0-like and HSE-like functionals are tuned to yield identical band gaps, their respective results for the positions of defect levels within the band gap and for the band alignments at interfaces are found to be very close.
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NASA Astrophysics Data System (ADS)
Thibau, Emmanuel S.
Organometal halide perovskites have recently emerged as promising materials for fundamentally low-cost, high-performance optoelectronics. In this thesis, we utilize thermal co-evaporation of PbI2 and CH3NH 3 I to fabricate thin films of CH3NH3PbI 3. We first investigate the effect of stoichiometry on some of its structural, optical and electronic properties. Then, we study the energy level alignment of CH3NH3PbI3 with 6 organic semiconductors, revealing good agreement between the data and the theory of vacuum level alignment. Finally, the interface formed between CH3NH 3PbI3 and MoO3 is examined. The findings suggest migration of iodide species into the oxide layer, resulting in deterioration of its chemical and electronic properties. Insertion of an organic interlayer is shown to mitigate these undesirable effects. The results of this work could be of use in device engineering, where knowledge of such interfacial phenomena is of utmost importance in achieving optimized device structures.
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A Unifying Perspective on Oxygen Vacancies in Wide Band Gap Oxides.
Linderälv, Christopher; Lindman, Anders; Erhart, Paul
2018-01-04
Wide band gap oxides are versatile materials with numerous applications in research and technology. Many properties of these materials are intimately related to defects, with the most important defect being the oxygen vacancy. Here, using electronic structure calculations, we show that the charge transition level (CTL) and eigenstates associated with oxygen vacancies, which to a large extent determine their electronic properties, are confined to a rather narrow energy range, even while band gap and the electronic structure of the conduction band vary substantially. Vacancies are classified according to their character (deep versus shallow), which shows that the alignment of electronic eigenenergies and CTL can be understood in terms of the transition between cavity-like localized levels in the large band gap limit and strong coupling between conduction band and vacancy states for small to medium band gaps. We consider both conventional and hybrid functionals and demonstrate that the former yields results in very good agreement with the latter provided that band edge alignment is taken into account.
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Redox Flow Batteries, Hydrogen and Distributed Storage.
Dennison, C R; Vrubel, Heron; Amstutz, Véronique; Peljo, Pekka; Toghill, Kathryn E; Girault, Hubert H
2015-01-01
Social, economic, and political pressures are causing a shift in the global energy mix, with a preference toward renewable energy sources. In order to realize widespread implementation of these resources, large-scale storage of renewable energy is needed. Among the proposed energy storage technologies, redox flow batteries offer many unique advantages. The primary limitation of these systems, however, is their limited energy density which necessitates very large installations. In order to enhance the energy storage capacity of these systems, we have developed a unique dual-circuit architecture which enables two levels of energy storage; first in the conventional electrolyte, and then through the formation of hydrogen. Moreover, we have begun a pilot-scale demonstration project to investigate the scalability and technical readiness of this approach. This combination of conventional energy storage and hydrogen production is well aligned with the current trajectory of modern energy and mobility infrastructure. The combination of these two means of energy storage enables the possibility of an energy economy dominated by renewable resources.
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Ion velocity distributions in dipolarization events: Distributions in the central plasma sheet
NASA Astrophysics Data System (ADS)
Birn, J.; Runov, A.; Zhou, X.-Z.
2017-08-01
Using combined MHD/test particle simulations, we further explore characteristic ion velocity distributions in the central plasma sheet (CPS) in relation to dipolarization events. Distributions in the CPS within the dipolarized flux bundle (DFB) that follows the passage of a dipolarization front typically show two opposing low subthermal-energy beams with a ring-like component perpendicular to the magnetic field at about twice the thermal energy. The dominance of the perpendicular anisotropy and a field-aligned peak at lower energy agree qualitatively with ion distribution functions derived from "Time History of Events and Macroscale Interactions during Substorms" observations. At locations somewhat off the equatorial plane the field-aligned peaks are shifted by a field-aligned component of the bulk flow, such that one peak becomes centered near zero net velocity, which makes it less likely to be observed. The origins of the field-aligned peaks are low-energy lobe (or near plasma sheet boundary layer) regions, while the ring distribution originates mostly from thermal plasma sheet particles on extended field lines. The acceleration mechanisms are also quite different: the beam ions are accelerated first by the E × B drift motion of the DFB and then by a slingshot effect of the earthward convecting DFB (akin to first-order Fermi, type B, acceleration), which causes an increase in field-aligned speed. In contrast, the ring particles are accelerated by successive, betatron-like acceleration after entering the high electric field region of an earthward propagating DFB.
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Volpe, F. A.; Hyatt, Alan; La Haye, Robert J.; ...
2015-10-19
The international ITER tokamak has the objective of demonstrating the scientific feasibility of magnetic confinement fusion as a source of energy. A concern towards the achievement of this goal is represented by major disruptions: complete losses of confinement often initiated by a non-rotating ('locked') magnetic island created by magnetic reconnection. During disruptions, energy and particles accumulated in the plasma volume over many seconds are lost in a few milliseconds and released on the plasma-facing materials. In addition, multi-MA level currents flowing in the tokamak plasma for its sustainment and confinement are lost, also in milliseconds, thus terminating the plasma dischargemore » and causing electromagnetic stresses that, if unmitigated, could lead to excessive device wear. Moreover it is shown that magnetic perturbations can be used to avoid disruptions by "guiding" the magnetic island to lock in a position where it is accessible to millimetre wave beams that fully stabilize it.« less
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Resonant tunneling through discrete quantum states in stacked atomic-layered MoS2.
Nguyen, Linh-Nam; Lan, Yann-Wen; Chen, Jyun-Hong; Chang, Tay-Rong; Zhong, Yuan-Liang; Jeng, Horng-Tay; Li, Lain-Jong; Chen, Chii-Dong
2014-05-14
Two-dimensional crystals can be assembled into three-dimensional stacks with atomic layer precision, which have already shown plenty of fascinating physical phenomena and been used for prototype vertical-field-effect-transistors.1,2 In this work, interlayer electron tunneling in stacked high-quality crystalline MoS2 films were investigated. A trilayered MoS2 film was sandwiched between top and bottom electrodes with an adjacent bottom gate, and the discrete energy levels in each layer could be tuned by bias and gate voltages. When the discrete energy levels aligned, a resonant tunneling peak appeared in the current-voltage characteristics. The peak position shifts linearly with perpendicular magnetic field, indicating formation of Landau levels. From this linear dependence, the effective mass and Fermi velocity are determined and are confirmed by electronic structure calculations. These fundamental parameters are useful for exploitation of its unique properties.
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Yun, Dong-Jin; Chung, JaeGwan; Jung, Changhoon
The material arrangement and energy level alignment of an organic bilayer comprising of phenyl-c71-butyric-acid-methyl ester (PCBM-71) and pentacene were studied using ultraviolet photoelectron spectroscopy (UPS) and the argon gas cluster ion beam (GCIB) sputtering process. Although there is a small difference in the full width at half maximum of the carbon C 1s core level peaks and differences in the oxygen O 1s core levels of an X-ray photoemission spectroscopy spectra, these differences are insufficient to clearly distinguish between PCBM-71 and pentacene layers and to classify the interface and bulk regions. On the other hand, the valence band structures inmore » the UPS spectra contain completely distinct configurations for the PCBM-71 and pentacene layers, even when they have similar atomic compositions. According to the valence band structures of the PCBM-71/pentacene/electrodes, the highest unoccupied molecular orbital (HOMO) region of pentacene is at least 0.8 eV closer to the Fermi level than that of PCBM-71 and it does not overlap with any of the chemical states in the valence band structure of PCBM-71. Therefore, by just following the variations in the area of the HOMO region of pentacene, the interface/bulk regions of the PCBM/pentacene layers were distinctly categorized. Besides, the variation of valence band structures as a function of the Ar GCIB sputtering time fully corroborated with the surface morphologies observed in the atomic force microscope images. In summary, we believe that the novel approach, which involves UPS analysis in conjunction with Ar GCIB sputtering, can be one of the best methods to characterize the material distribution and energy level alignments of stacks of organic layers.« less
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Remarkable events from X ray emulsion chambers and multiple production at LHC energy
NASA Astrophysics Data System (ADS)
Capdevielle, J. N.; Talai, M. C.; Attallah, R.
The CORSIKA programme and specific Monte Carlo collision generators are employed in the interpretation of X-ray emulsion chambers data on super gamma ray families at mountain altitude (Chacaltaya, Kanbala, Pamir...) and in the stratosphere (Concorde, balloons). The consequences of measurement conditions(energy thresholds levels...) are detailed to extract common features for the neutral and charged secondaries. The vertex is approached by invariant mass method, geometry, pseudo rapidity distributions ,
and factors. Sorting the gamma's coupled in the maximum of invariant histograms, we evaluate the multiplicity , , inelasticity behavior up to LHC energy. Attention is given to the penetration power of EAS which levels off one energy decade around the knee and observations related with the fragmentation region (high energy hadron and gamma spectra in EAS, intensity of families with halo's). Hints of new physics are considered around the intriguing alignments registrated in the energy band between colliders and LHC. Several events (stratosphere and mountain) exhibit coplanar emission at similar visible energy, suggesting the valence diquark breaking. Such violent breaking suppressing the leading cluster recombination might come from the rupture of the string under very high tension between the two partners of the diquark. -
NASA Astrophysics Data System (ADS)
Coudert, L. H.
2018-03-01
Quantum optimal control theory is applied to determine numerically the terahertz and nonresonant laser pulses leading, respectively, to the highest degree of orientation and alignment of the asymmetric-top H2S molecule. The optimized terahertz pulses retrieved for temperatures of zero and 50 K lead after 50 ps to an orientation with ⟨ΦZx⟩ = 0.959 73 and ⟨⟨ΦZx⟩⟩ = 0.742 30, respectively. For the zero temperature, the orientation is close to its maximum theoretical value; for the higher temperature, it is below the maximum theoretical value. The mechanism by which the terahertz pulse populates high lying rotational levels is elucidated. The 5 ps long optimized laser pulse calculated for a zero temperature leads to an alignment with ⟨ΦZy 2 ⟩ =0.944 16 and consists of several kick pulses with a duration of ≈0.1 ps. It is found that the timing of these kick pulses is such that it leads to an increase of the rotational energy of the molecule. The optimized laser pulse retrieved for a temperature of 20 K is 6 ps long and yields a lower alignment with ⟨⟨ΦZy 2 ⟩ ⟩ =0.717 20 .
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NASA Astrophysics Data System (ADS)
Wu, Guan; Tan, Pengfeng; Wang, Dongxing; Li, Zhe; Peng, Lu; Hu, Ying; Wang, Caifeng; Zhu, Wei; Chen, Su; Chen, Wei
2017-03-01
Supercapacitors, which store electrical energy through reversible ion on the surface of conductive electrodes have gained enormous attention for variously portable energy storage devices. Since the capacitive performance is mainly determined by the structural and electrochemical properties of electrodes, the electrodes become more crucial to higher performance. However, due to the disordered microstructure and low electrochemical activity of electrode for ion tortuous migration and accumulation, the supercapacitors present relatively low capacitance and energy density. Here we report a high-performance supercapacitor based on polyaniline/vertical-aligned carbon nanotubes (PANI/VA-CNTs) nanocomposite electrodes where the vertical-aligned-structure is formed by the electrochemical-induction (0.75 V). The supercapacitor displays large specific capacitance of 403.3 F g-1, which is 6 times higher than disordered CNTs in HClO4 electrolyte. Additionally, the supercapacitor can also present high specific capacitance (314.6 F g-1), excellent cycling stability (90.2% retention after 3000 cycles at 4 A g-1) and high energy density (98.1 Wh kg-1) in EMIBF4 organic electrolyte. The key to high-performance lies in the vertical-aligned-structure providing direct path channel for ion faster diffusion and high electrochemical capacitance of polyaniline for ion more accommodation.
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Wu, Guan; Tan, Pengfeng; Wang, Dongxing; Li, Zhe; Peng, Lu; Hu, Ying; Wang, Caifeng; Zhu, Wei; Chen, Su; Chen, Wei
2017-03-08
Supercapacitors, which store electrical energy through reversible ion on the surface of conductive electrodes have gained enormous attention for variously portable energy storage devices. Since the capacitive performance is mainly determined by the structural and electrochemical properties of electrodes, the electrodes become more crucial to higher performance. However, due to the disordered microstructure and low electrochemical activity of electrode for ion tortuous migration and accumulation, the supercapacitors present relatively low capacitance and energy density. Here we report a high-performance supercapacitor based on polyaniline/vertical-aligned carbon nanotubes (PANI/VA-CNTs) nanocomposite electrodes where the vertical-aligned-structure is formed by the electrochemical-induction (0.75 V). The supercapacitor displays large specific capacitance of 403.3 F g -1 , which is 6 times higher than disordered CNTs in HClO 4 electrolyte. Additionally, the supercapacitor can also present high specific capacitance (314.6 F g -1 ), excellent cycling stability (90.2% retention after 3000 cycles at 4 A g -1 ) and high energy density (98.1 Wh kg -1 ) in EMIBF 4 organic electrolyte. The key to high-performance lies in the vertical-aligned-structure providing direct path channel for ion faster diffusion and high electrochemical capacitance of polyaniline for ion more accommodation.
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Wu, Guan; Tan, Pengfeng; Wang, Dongxing; Li, Zhe; Peng, Lu; Hu, Ying; Wang, Caifeng; Zhu, Wei; Chen, Su; Chen, Wei
2017-01-01
Supercapacitors, which store electrical energy through reversible ion on the surface of conductive electrodes have gained enormous attention for variously portable energy storage devices. Since the capacitive performance is mainly determined by the structural and electrochemical properties of electrodes, the electrodes become more crucial to higher performance. However, due to the disordered microstructure and low electrochemical activity of electrode for ion tortuous migration and accumulation, the supercapacitors present relatively low capacitance and energy density. Here we report a high-performance supercapacitor based on polyaniline/vertical-aligned carbon nanotubes (PANI/VA-CNTs) nanocomposite electrodes where the vertical-aligned-structure is formed by the electrochemical-induction (0.75 V). The supercapacitor displays large specific capacitance of 403.3 F g−1, which is 6 times higher than disordered CNTs in HClO4 electrolyte. Additionally, the supercapacitor can also present high specific capacitance (314.6 F g−1), excellent cycling stability (90.2% retention after 3000 cycles at 4 A g−1) and high energy density (98.1 Wh kg−1) in EMIBF4 organic electrolyte. The key to high-performance lies in the vertical-aligned-structure providing direct path channel for ion faster diffusion and high electrochemical capacitance of polyaniline for ion more accommodation. PMID:28272474
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Zhao, Quan-Liang; He, Guang-Ping; Di, Jie-Jian; Song, Wei-Li; Hou, Zhi-Ling; Tan, Pei-Pei; Wang, Da-Wei; Cao, Mao-Sheng
2017-07-26
A flexible semitransparent energy harvester is assembled based on laterally aligned Pb(Zr 0.52 Ti 0.48 )O 3 (PZT) single-crystal nanowires (NWs). Such a harvester presents the highest open-circuit voltage and a stable area power density of up to 10 V and 0.27 μW/cm 2 , respectively. A high pressure sensitivity of 0.14 V/kPa is obtained in the dynamic pressure sensing, much larger than the values reported in other energy harvesters based on piezoelectric single-crystal NWs. Furthermore, theoretical and finite element analyses also confirm that the piezoelectric voltage constant g 33 of PZT NWs is competitive to the lead-based bulk single crystals and ceramics, and the enhanced pressure sensitivity and power density are substantially linked to the flexible structure with laterally aligned PZT NWs. The energy harvester in this work holds great potential in flexible and transparent sensing and self-powered systems.
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Ku, Nai-Jen; Liu, Guocheng; Wang, Chao-Hung; Gupta, Kapil; Liao, Wei-Shun; Ban, Dayan; Liu, Chuan-Pu
2017-09-28
Piezoelectric nanogenerators have been investigated to generate electricity from environmental vibrations due to their energy conversion capabilities. In this study, we demonstrate an optimal geometrical design of inertial vibration direct-current piezoelectric nanogenerators based on obliquely aligned InN nanowire (NW) arrays with an optimized oblique angle of ∼58°, and driven by the inertial force of their own weight, using a mechanical shaker without any AC/DC converters. The nanogenerator device manifests potential applications not only as a unique energy harvesting device capable of scavenging energy from weak mechanical vibrations, but also as a sensitive strain sensor. The maximum output power density of the nanogenerator is estimated to be 2.9 nW cm -2 , leading to an improvement of about 3-12 times that of vertically aligned ZnO NW DC nanogenerators. Integration of two nanogenerators also exhibits a linear increase in the output power, offering an enormous potential for the creation of self-powered sustainable nanosystems utilizing incessantly natural ambient energy sources.
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Synergistic Instance-Level Subspace Alignment for Fine-Grained Sketch-Based Image Retrieval.
Li, Ke; Pang, Kaiyue; Song, Yi-Zhe; Hospedales, Timothy M; Xiang, Tao; Zhang, Honggang
2017-08-25
We study the problem of fine-grained sketch-based image retrieval. By performing instance-level (rather than category-level) retrieval, it embodies a timely and practical application, particularly with the ubiquitous availability of touchscreens. Three factors contribute to the challenging nature of the problem: (i) free-hand sketches are inherently abstract and iconic, making visual comparisons with photos difficult, (ii) sketches and photos are in two different visual domains, i.e. black and white lines vs. color pixels, and (iii) fine-grained distinctions are especially challenging when executed across domain and abstraction-level. To address these challenges, we propose to bridge the image-sketch gap both at the high-level via parts and attributes, as well as at the low-level, via introducing a new domain alignment method. More specifically, (i) we contribute a dataset with 304 photos and 912 sketches, where each sketch and image is annotated with its semantic parts and associated part-level attributes. With the help of this dataset, we investigate (ii) how strongly-supervised deformable part-based models can be learned that subsequently enable automatic detection of part-level attributes, and provide pose-aligned sketch-image comparisons. To reduce the sketch-image gap when comparing low-level features, we also (iii) propose a novel method for instance-level domain-alignment, that exploits both subspace and instance-level cues to better align the domains. Finally (iv) these are combined in a matching framework integrating aligned low-level features, mid-level geometric structure and high-level semantic attributes. Extensive experiments conducted on our new dataset demonstrate effectiveness of the proposed method.
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Alignment system for SGII-Up laser facility
NASA Astrophysics Data System (ADS)
Gao, Yanqi; Cui, Yong; Li, Hong; Gong, Lei; Lin, Qiang; Liu, Daizhong; Zhu, Baoqiang; Ma, Weixin; Zhu, Jian; Lin, Zunqi
2018-03-01
The SGII-Up laser facility in Shanghai is one of the most important high-power laser facilities in China. It is designed to obtain 24 kJ (3ω) of energy with a square pulse of 3 ns using eight laser beams (two bundles). To satisfy the requirements for the safety, efficiency, and quality, an alignment system is developed for this facility. This alignment system can perform automatic alignment of the preamplifier system, main amplifier system, and harmonic conversion system within 30 min before every shot during the routine operation of the facility. In this article, an overview of the alignment system is first presented. Then, its alignment characteristics are discussed, along with the alignment process. Finally, experimental results, including the alignment results and the facility performance, are reported. The results show that the far-field beam pointing alignment accuracy is better than 3 μrad, and the alignment error of the near-field beam centering is no larger than 1 mm. These satisfy the design requirements very well.
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High voltage electrophoretic deposition for electrochemical energy storage and other applications
NASA Astrophysics Data System (ADS)
Santhanagopalan, Sunand
High voltage electrophoretic deposition (HVEPD) has been developed as a novel technique to obtain vertically aligned forests of one-dimensional nanomaterials for efficient energy storage. The ability to control and manipulate nanomaterials is critical for their effective usage in a variety of applications. Oriented structures of one-dimensional nanomaterials provide a unique opportunity to take full advantage of their excellent mechanical and electrochemical properties. However, it is still a significant challenge to obtain such oriented structures with great process flexibility, ease of processing under mild conditions and the capability to scale up, especially in context of efficient device fabrication and system packaging. This work presents HVEPD as a simple, versatile and generic technique to obtain vertically aligned forests of different one-dimensional nanomaterials on flexible, transparent and scalable substrates. Improvements on material chemistry and reduction of contact resistance have enabled the fabrication of high power supercapacitor electrodes using the HVEPD method. The investigations have also paved the way for further enhancements of performance by employing hybrid material systems and AC/DC pulsed deposition. Multi-walled carbon nanotubes (MWCNTs) were used as the starting material to demonstrate the HVEPD technique. A comprehensive study of the key parameters was conducted to better understand the working mechanism of the HVEPD process. It has been confirmed that HVEPD was enabled by three key factors: high deposition voltage for alignment, low dispersion concentration to avoid aggregation and simultaneous formation of holding layer by electrodeposition for reinforcement of nanoforests. A set of suitable parameters were found to obtain vertically aligned forests of MWCNTs. Compared with their randomly oriented counterparts, the aligned MWCNT forests showed better electrochemical performance, lower electrical resistance and a capability to achieve superhydrophpbicity, indicating their potential in a broad range of applications. The versatile and generic nature of the HVEPD process has been demonstrated by achieving deposition on flexible and transparent substrates, as well as aligned forests of manganese dioxide (MnO2) nanorods. A continuous roll-printing HVEPD approach was then developed to obtain aligned MWCNT forest with low contact resistance on large, flexible substrates. Such large-scale electrodes showed no deterioration in electrochemical performance and paved the way for practical device fabrication. The effect of a holding layer on the contact resistance between aligned MWCNT forests and the substrate was studied to improve electrochemical performance of such electrodes. It was found that a suitable precursor salt like nickel chloride could be used to achieve a conductive holding layer which helped to significantly reduce the contact resistance. This in turn enhanced the electrochemical performance of the electrodes. High-power scalable redox capacitors were then prepared using HVEPD. Very high power/energy densities and excellent cyclability have been achieved by synergistically combining hydrothermally synthesized, highly crystalline α-MnO 2 nanorods, vertically aligned forests and reduced contact resistance. To further improve the performance, hybrid electrodes have been prepared in the form of vertically aligned forest of MWCNTs with branches of α-MnO 2 nanorods on them. Large- scale electrodes with such hybrid structures were manufactured using continuous HVEPD and characterized, showing further improved power and energy densities. The alignment quality and density of MWCNT forests were also improved by using an AC/DC pulsed deposition technique. In this case, AC voltage was first used to align the MWCNTs, followed by immediate DC voltage to deposit the aligned MWCNTs along with the conductive holding layer. Decoupling of alignment from deposition was proven to result in better alignment quality and higher electrochemical performance.
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NASA Astrophysics Data System (ADS)
German, Estefania; Faccio, Ricardo; Mombrú, Álvaro W.
2017-12-01
Hydrogen titanate (H2Ti3O7) and TiO2-B polymorph are potential surfaces identified experimentally in the last years, which need to be analyzed. To study their performance as surfaces for dye sensitized solar cells (DSSC), a set of dye adsorption configurations were evaluated on them, as model dye the small and organic catechol molecule was used. We have calculated adsorption geometry, energy, electronic transfer from dye to semiconductor adsorbent and frontier orbitals by means of density functional theory (DFT). Results show that vacancy-like defected H2Ti3O7 (100) and TiO2-B (100) surfaces present favorable adsorption energies. Finally, an adequate energy level alignment make both surfaces prone to be adequate for direct electron transfer upon excitation, from catechol to the conduction band of the semiconductors, with bands located in the Visible region of the electromagnetic spectrum. Additionally, the band structure alignment indicates an increase in the open circuit voltage, in reference to I2/I3- redox pair potential. All these characteristics make hydrogen titanate (H2Ti3O7) and TiO2-B polymorph promising for DSSC applications.
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SPARSE: quadratic time simultaneous alignment and folding of RNAs without sequence-based heuristics.
Will, Sebastian; Otto, Christina; Miladi, Milad; Möhl, Mathias; Backofen, Rolf
2015-08-01
RNA-Seq experiments have revealed a multitude of novel ncRNAs. The gold standard for their analysis based on simultaneous alignment and folding suffers from extreme time complexity of [Formula: see text]. Subsequently, numerous faster 'Sankoff-style' approaches have been suggested. Commonly, the performance of such methods relies on sequence-based heuristics that restrict the search space to optimal or near-optimal sequence alignments; however, the accuracy of sequence-based methods breaks down for RNAs with sequence identities below 60%. Alignment approaches like LocARNA that do not require sequence-based heuristics, have been limited to high complexity ([Formula: see text] quartic time). Breaking this barrier, we introduce the novel Sankoff-style algorithm 'sparsified prediction and alignment of RNAs based on their structure ensembles (SPARSE)', which runs in quadratic time without sequence-based heuristics. To achieve this low complexity, on par with sequence alignment algorithms, SPARSE features strong sparsification based on structural properties of the RNA ensembles. Following PMcomp, SPARSE gains further speed-up from lightweight energy computation. Although all existing lightweight Sankoff-style methods restrict Sankoff's original model by disallowing loop deletions and insertions, SPARSE transfers the Sankoff algorithm to the lightweight energy model completely for the first time. Compared with LocARNA, SPARSE achieves similar alignment and better folding quality in significantly less time (speedup: 3.7). At similar run-time, it aligns low sequence identity instances substantially more accurate than RAF, which uses sequence-based heuristics. © The Author 2015. Published by Oxford University Press.
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Volk, James; Hansen, Sten; Johnson, Todd
2012-01-01
Particle accelerators require very tight tolerances on the alignment and stability of their elements: magnets, accelerating cavities, vacuum chambers, etc. In this article we describe the Hydrostatic Level Sensors (HLS) for very low frequency measurements used in a variety of facilities at Fermilab. We present design features of the sensors, outline their technical parameters, describe their test and calibration procedures, discuss different regimes of operation and give few illustrative examples of the experimental data. Detail experimental results of the ground motion measurements with these detectors will be presented in subsequent papers.
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A study of substrate-liquid crystal interaction
NASA Astrophysics Data System (ADS)
Zhang, Baoshe
This thesis concerns the study of substrate-liquid crystal interaction from two different angles. In one approach, we used the IPS (in-plane switching) technique to investigate the liquid crystal alignment by rubbed polyimide films. The IPS mode of liquid crystal cell operation is facilitated through comb electrodes capable of producing planar electric field. We have fabricated comb electrodes with a periodicity of 2 mum in order to confine the planar electric field close to the liquid crystal-substrate interface. Through optical transmittance measurements and comparison with theoretical predictions based on the Ladau-de Gennes formalism, we found the experimental data to be consistent with the physical picture of soft anchoring, in which the liquid crystal director at the substrate interface is rotated azimuthally under the planar electric field. As a result, we were able to obtain the azimuthal anchoring strength as a fitting parameter of the theory. This part of the thesis thus presents evidence(s) for director switching at the liquid crystal-substrate interface, as well as a method for measuring the azimuthal anchoring strength through optical means. In the second approach, we used nano-lithographic technique to fabricate textured two dimensional periodic patterns on silicon wafers, and examined the resulting liquid crystal alignment effect of such textured substrates. It was found that with decreasing periodicity, there exists an orientational transition from a state in which the liquid crystal alignment copies the substrate pattern at larger periodicity, to a state of uniform alignment at smaller periodicity. In our system, this transition occurs at a periodicity between 0.4 mum and 0.8 mum. Through theoretical simulations based on the model of competition between the elastic distortion energy and the interfacial anchoring potential, it was found that there is indeed a first-order abrupt transition when the periodicity is decreased. This is due to the fact that the elastic distortion energy scales as the inverse of the periodicity squared. Hence when the periodicity is decreased, the elastic distortion energy increases rapidly. At the critical periodicity the elastic distortion energy crosses the interfacial anchoring potential, below which the uniform alignment becomes the lower energy state. The uniform-aligned state was confirmed by the excellent theory-experiment agreement on spectral measurements, in conjunction with the optical microscope observations. In the uniform-aligned state, a large pretilt angle (35°) was obtained.
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Li, Xin; Hao, Feng; Zhao, Xingyue; Yin, Xuewen; Yao, Zhibo; Guo, Ying; Shen, Heping; Lin, Hong
2017-10-11
Electron-extraction layer (EEL) plays a critical role in determining the charge extraction and the power conversion efficiencies of the organometal-halide perovskite solar cells (PSCs). In this work, Ti-Fe-O ternary oxides were first developed to work as an efficient EEL in planar PSC. Compared with the widely used TiO x and the pure FeO x , the ternary composites show superior properties in multiple aspects including the excellent stability of the precursor solution, good coverage on the substrates, outstanding electrical properties, and suitable energy levels. By varying the Fe content from 0 to 100% in the Ti-Fe-O composites, the conductivity of the resultant compact layer was markedly improved, confirmed by consistent results from the conductive atomic force microscopy and the linear sweep voltammetry measurements. Meanwhile, the compositional engineering tunes the energy level alignment of the Ti-Fe-O EEL/CH 3 NH 3 PbI 3 interface to a region that is favorable for obtaining excellent charge-extraction property. The combinational advantages of the Ti-Fe-O composites significantly improved the photovoltaic performance of the as-prepared solar cells. An increase of over 20% in the short-circuit current (J SC ) density has been achieved due to a modified EEL conductivity and energy alignment with the perovskite layer. The reduction in the surface recombination and enhancement of the charge collection efficiency also result in about 15% increase in the fill factor. Notably, the device also showed remarkably alleviated hysteresis behavior, revealing a prominently inhibited surface recombination.
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Analyzing the Curriculum Alignment of Teachers
ERIC Educational Resources Information Center
Turan-Özpolat, Esen; Bay, Erdal
2017-01-01
The purpose of this research was to analyze the curriculum alignment of teachers in secondary education 5th grade Science course. Alignment levels of teachers in dimensions of acquisition, content, teaching methods and techniques, activity, material and measurement - assessment, and the reasons for their alignment/non-alignment to the curriculum…
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NASA Technical Reports Server (NTRS)
Asatiani, T. L.; Genina, L. E.; Zatsepin, G. T.
1985-01-01
A systematic analysis of large gamma families, detected in X-ray emulsion chambers, cases of multicore halos have been observed, and among them five events in which the halo is divided into three of four separate cores with their alignment observed in the target diagram (coplanarity of axes of corresponding electron photon cascades). The halo alignment (tendency to the straight line) leads to the aximuthal asymmetry (thrust). The analysis of lateral and momentum distributions of particles in these families shows that they also have thrust that correlates with the direction of the halo core alignment.
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Tan, Yen Hock; Huang, He; Kihara, Daisuke
2006-08-15
Aligning distantly related protein sequences is a long-standing problem in bioinformatics, and a key for successful protein structure prediction. Its importance is increasing recently in the context of structural genomics projects because more and more experimentally solved structures are available as templates for protein structure modeling. Toward this end, recent structure prediction methods employ profile-profile alignments, and various ways of aligning two profiles have been developed. More fundamentally, a better amino acid similarity matrix can improve a profile itself; thereby resulting in more accurate profile-profile alignments. Here we have developed novel amino acid similarity matrices from knowledge-based amino acid contact potentials. Contact potentials are used because the contact propensity to the other amino acids would be one of the most conserved features of each position of a protein structure. The derived amino acid similarity matrices are tested on benchmark alignments at three different levels, namely, the family, the superfamily, and the fold level. Compared to BLOSUM45 and the other existing matrices, the contact potential-based matrices perform comparably in the family level alignments, but clearly outperform in the fold level alignments. The contact potential-based matrices perform even better when suboptimal alignments are considered. Comparing the matrices themselves with each other revealed that the contact potential-based matrices are very different from BLOSUM45 and the other matrices, indicating that they are located in a different basin in the amino acid similarity matrix space.
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Investigation of Anisotropic Bonded Magnets in Permanent Magnet Machine Applications
NASA Astrophysics Data System (ADS)
Khazdozian, H. A.; McCall, S. K.; Kramer, M. J.; Paranthaman, M. P.; Nlebedim, I. C.
Rare earth elements (REE) provide the high energy product necessary for permanent magnets, such as sintered Nd2Fe14B, in many applications like wind energy generators. However, REEs are considered critical materials due to risk in their supply. To reduce the use of critical materials in permanent magnet machines, the performance of anisotropic bonded NdFeB magnets, aligned under varying magnetic field strength, was simulated using 3D finite element analysis in a 3MW direct-drive permanent magnet generator (DDPMG), with sintered N42 magnets used as a baseline for comparison. For direct substitution of the anisotropic bonded magnets, approximately 85% of the efficiency of the baseline model was achieved, irrespective of the alignment field. The torque and power generation of the DDPMG was not found to vary significantly with increase in the alignment field. Finally, design changes were studied to allow for the achievement of rated torque and power with the use of anisotropic bonded magnets, demonstrating the potential for reduction of critical materials in permanent magnets for renewable energy applications. This work was supported by the Critical Materials Institute, an Energy Innovation Hub funded by the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Advanced Manufacturing Office.
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Kinematic alignment is a possible alternative to mechanical alignment in total knee arthroplasty.
Lee, Yong Seuk; Howell, Stephen M; Won, Ye-Yeon; Lee, O-Sung; Lee, Seung Hoon; Vahedi, Hamed; Teo, Seow Hui
2017-11-01
A systematic review was conducted to answer the following questions: (1) Does kinematically aligned (KA) total knee arthroplasty (TKA) achieve clinical outcomes comparable to those of mechanically aligned (MA) TKA? (2) How do the limb, knee, and component alignments differ between KA and MA TKA? (3) How is joint line orientation angle (JLOA) changed from the native knee in KA TKA compared to that in MA TKA? Nine full-text articles in English that reported the clinical and radiological outcomes of KA TKA were included. Five studies had a control group of patients who underwent MA TKA. Data on patient demographics, clinical scores, and radiological results were extracted. There were two level I, one level II, three level III, and three level IV studies. Six of the nine studies used patient-specific instrumentation, one study used computer navigation, and two studies used manual instrumentation. The clinical outcomes of KA TKA were comparable or superior to those of MA TKA with a minimum 2-year follow-up. Limb and knee alignment in KA TKA was similar to those in MA TKA, and component alignment showed slightly more varus in the tibial component and slightly more valgus in the femoral component. The JLOA in KA TKA was relatively parallel to the floor compared to that in the native knee and not oblique (medial side up and lateral side down) compared to that in MA TKA. The implant survivorship and complication rate of the KA TKA were similar to those of the MA TKA. Similar or better clinical outcomes were produced by using a KA TKA at early-term follow-up and the component alignment differed from that of MA TKA. KA TKA seemed to restore function without catastrophic failure regardless of the alignment category up to midterm follow-up. The JLOA in KA TKA was relatively parallel to the floor similar to the native knee compared to that in MA TKA. The present review of nine published studies suggests that relatively new kinematic alignment is an acceptable and alternative alignment to mechanical alignment, which is better understood. Further validation of these findings requires more randomized clinical trials with longer follow-up. Level II.
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Li, Guo; Rangel, Tonatiuh; Liu, Zhen -Fei; ...
2016-03-24
Using density functional theory (DFT) with van der Waals functionals, we calculate the adsorption energetics and geometry of benzenediamine (BDA) molecules on Au(111) surfaces. Our results demonstrate that the reported self-assembled linear chain structure of BDA, stabilized via hydrogen bonds between amine groups, is energetically favored over previously-studied monomeric phases. Moreover, using a model based on many-body perturbation theory within the GW approximation, we obtain approximate self-energy corrections to the DFT highest occupied molecular orbital (HOMO) energy associated with BDA adsorbate phases. As a result, we find that, independent of coverage, the HOMO energy of the linear chain phase ismore » lower relative to the Fermi energy than that of the monomer phase, and in good agreement with values measured with ultraviolet photoelectron spectroscopy and X-ray photoelectron spectroscopy.« less
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NASA Astrophysics Data System (ADS)
Li, Guo; Rangel, Tonatiuh; Liu, Zhen-Fei; Cooper, Valentino R.; Neaton, Jeffrey B.
2016-03-01
Using density functional theory (DFT) with a van der Waals density functional, we calculate the adsorption energetics and geometry of benzenediamine (BDA) molecules on Au(111) surfaces. Our results demonstrate that the reported self-assembled linear chain structure of BDA, stabilized via hydrogen bonds between amine groups, is energetically favored over previously studied monomeric phases. Moreover, using a model, which includes nonlocal polarization effects from the substrate and the neighboring molecules and incorporates many-body perturbation theory calculations within the GW approximation, we obtain approximate self-energy corrections to the DFT highest occupied molecular orbital (HOMO) energy associated with BDA adsorbate phases. We find that, independent of coverage, the HOMO energy of the linear chain phase is lower relative to the Fermi energy than that of the monomer phase, and in good agreement with values measured with ultraviolet photoelectron spectroscopy and x-ray photoelectron spectroscopy.
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Macroscopic self-reorientation of interacting two-dimensional crystals
Woods, C. R.; Withers, F.; Zhu, M. J.; Cao, Y.; Yu, G.; Kozikov, A.; Ben Shalom, M.; Morozov, S. V.; van Wijk, M. M.; Fasolino, A.; Katsnelson, M. I.; Watanabe, K.; Taniguchi, T.; Geim, A. K.; Mishchenko, A.; Novoselov, K. S.
2016-01-01
Microelectromechanical systems, which can be moved or rotated with nanometre precision, already find applications in such fields as radio-frequency electronics, micro-attenuators, sensors and many others. Especially interesting are those which allow fine control over the motion on the atomic scale because of self-alignment mechanisms and forces acting on the atomic level. Such machines can produce well-controlled movements as a reaction to small changes of the external parameters. Here we demonstrate that, for the system of graphene on hexagonal boron nitride, the interplay between the van der Waals and elastic energies results in graphene mechanically self-rotating towards the hexagonal boron nitride crystallographic directions. Such rotation is macroscopic (for graphene flakes of tens of micrometres the tangential movement can be on hundreds of nanometres) and can be used for reproducible manufacturing of aligned van der Waals heterostructures. PMID:26960435
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B-MIC: An Ultrafast Three-Level Parallel Sequence Aligner Using MIC.
Cui, Yingbo; Liao, Xiangke; Zhu, Xiaoqian; Wang, Bingqiang; Peng, Shaoliang
2016-03-01
Sequence alignment is the central process for sequence analysis, where mapping raw sequencing data to reference genome. The large amount of data generated by NGS is far beyond the process capabilities of existing alignment tools. Consequently, sequence alignment becomes the bottleneck of sequence analysis. Intensive computing power is required to address this challenge. Intel recently announced the MIC coprocessor, which can provide massive computing power. The Tianhe-2 is the world's fastest supercomputer now equipped with three MIC coprocessors each compute node. A key feature of sequence alignment is that different reads are independent. Considering this property, we proposed a MIC-oriented three-level parallelization strategy to speed up BWA, a widely used sequence alignment tool, and developed our ultrafast parallel sequence aligner: B-MIC. B-MIC contains three levels of parallelization: firstly, parallelization of data IO and reads alignment by a three-stage parallel pipeline; secondly, parallelization enabled by MIC coprocessor technology; thirdly, inter-node parallelization implemented by MPI. In this paper, we demonstrate that B-MIC outperforms BWA by a combination of those techniques using Inspur NF5280M server and the Tianhe-2 supercomputer. To the best of our knowledge, B-MIC is the first sequence alignment tool to run on Intel MIC and it can achieve more than fivefold speedup over the original BWA while maintaining the alignment precision.
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Organic light emitting device having multiple separate emissive layers
Forrest, Stephen R [Ann Arbor, MI
2012-03-27
An organic light emitting device having multiple separate emissive layers is provided. Each emissive layer may define an exciton formation region, allowing exciton formation to occur across the entire emissive region. By aligning the energy levels of each emissive layer with the adjacent emissive layers, exciton formation in each layer may be improved. Devices incorporating multiple emissive layers with multiple exciton formation regions may exhibit improved performance, including internal quantum efficiencies of up to 100%.
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Sun, Xiujuan; Chang, Yun; Cheng, Yan; Feng, Yanlin; Zhang, Haiyuan
2018-04-12
Anatase/rutile mixed-phase titanium dioxide (TiO2) nanoparticles (NPs) have been found in cosmetics and cotton textiles. Once exposed to sunlight, mixed-phase TiO2 NPs are even more toxic to cells than pure phase NPs, however, the underlying mechanism remains unclear. Considering the unique anatase/rutile heterojunction structure existing in mixed-phase NPs, the potent toxicity of mixed-phase TiO2 NPs probably originates from the high reactive oxygen species (ROS) production because the anatase/rutile heterojunction is constituted by the staggered energy bands that facilitate the electron-hole separation at the interface due to the band alignment. In the present study, a library of mixed-phase TiO2 NPs with different anatase/rutile ratios was established to investigate the potential property-activity relationship and further clarify the underlying molecular mechanism. Under sunlight exposure, these mixed-phase TiO2 NPs could produce significant abiotic ROS and induce hierarchical oxidative stress to HaCaT skin cells and mice skin. The ROS magnitude and toxicity potential of these NPs were found to be proportional to their energy band bending (BB) levels. This means that the toxicity of mixed-phase TiO2 NPs can be correlated to their heterojunction density, and the toxicity potential of mixed-phase TiO2 NPs can be weighed by their BB levels.
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In vitro cardiomyocyte-driven biogenerator based on aligned piezoelectric nanofibers
NASA Astrophysics Data System (ADS)
Liu, Xia; Zhao, Hui; Lu, Yingxian; Li, Song; Lin, Liwei; Du, Yanan; Wang, Xiaohong
2016-03-01
Capturing the body's mechanical energy from the heart, lungs, and diaphragm can probably meet the requirements for in vivo applications of implantable biomedical devices. In this work, we present a novel contractile cardiomyocyte (CM)-driven biogenerator based on piezoelectric nanofibers (NFs) uniaxially aligned on a PDMS thin film. Flexible nanostructures interact with the CMs, as a physical cue to guide the CMs to align in a specific way, and create mechanical interfaces of contractile CMs and piezoelectric NFs. As such, the cellular construct features specific alignment and synchronous contraction, which realizes the maximal resultant force to drive the NFs to bend periodically. Studies on contraction mapping show that neonatal rat CMs self-assemble into a functional bio-bot film with well-defined axes of force generation. Consequently, the biogenerator produces an average voltage of 200 mV and current of 45 nA at the cell concentration of 1.0 million per ml, offering a biocompatible and scalable platform for biological energy conversion.Capturing the body's mechanical energy from the heart, lungs, and diaphragm can probably meet the requirements for in vivo applications of implantable biomedical devices. In this work, we present a novel contractile cardiomyocyte (CM)-driven biogenerator based on piezoelectric nanofibers (NFs) uniaxially aligned on a PDMS thin film. Flexible nanostructures interact with the CMs, as a physical cue to guide the CMs to align in a specific way, and create mechanical interfaces of contractile CMs and piezoelectric NFs. As such, the cellular construct features specific alignment and synchronous contraction, which realizes the maximal resultant force to drive the NFs to bend periodically. Studies on contraction mapping show that neonatal rat CMs self-assemble into a functional bio-bot film with well-defined axes of force generation. Consequently, the biogenerator produces an average voltage of 200 mV and current of 45 nA at the cell concentration of 1.0 million per ml, offering a biocompatible and scalable platform for biological energy conversion. Electronic supplementary information (ESI) available: Includes the ESI methods and figures, and videos of cell contraction and biogenerator bending. See DOI: 10.1039/c5nr08430j
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ERIC Educational Resources Information Center
Phaeton, Mukaro Joe; Stears, Michèle
2017-01-01
The research reported on here is part of a larger study exploring the alignment of the intended, implemented and attained curriculum with regard to practical work in the Zimbabwean A-level Biology curriculum. In this paper we focus on the alignment between the intended and implemented A-Level Biology curriculum through the lens of teachers'…
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Band alignment of SiO2/(AlxGa1-x)2O3 (0 ≤ x ≤ 0.49) determined by X-ray photoelectron spectroscopy
NASA Astrophysics Data System (ADS)
Feng, Zhaoqing; Feng, Qian; Zhang, Jincheng; Li, Xiang; Li, Fuguo; Huang, Lu; Chen, Hong-Yan; Lu, Hong-Liang; Hao, Yue
2018-03-01
In this work, we report the investigation of the band alignment of SiO2/(AlxGa1-x)2O3 (0 ≤ x ≤ 0.49) utilizing the high resolution X-ray photoelectron spectroscopy (XPS) measurements. The single crystallinity and orientation of β-(AlxGa1-x)2O3 films grown on sapphire by pulsed laser deposition were studied with the high resolution X-ray diffraction. The Ga 2p3/2 and Si 2p core-level spectra as well as valence band spectra were used in the analysis of band alignment. As the mole fraction x of Al increases from 0 to 0.49, the bandgap and conduction band offset values of SiO2/(AlxGa1-x)2O3 increases from 4.9 to 5.6 eV and from 1.5 to 2.1 eV, respectively, while that of valence band offset decreases from 2.2 to 0.9 eV. From the results obtained, the energy band diagram of the studied SiO2/(AlxGa1-x)2O3 (0 ≤ x ≤ 0.49) interfaces is found to be of type I. Energy band lineups of SiO2/(AlxGa1-x)2O3 were thus determined which can be used as for Ga2O3 based power device technology.
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Gate-tunable resonant tunneling in double bilayer graphene heterostructures.
Fallahazad, Babak; Lee, Kayoung; Kang, Sangwoo; Xue, Jiamin; Larentis, Stefano; Corbet, Christopher; Kim, Kyounghwan; Movva, Hema C P; Taniguchi, Takashi; Watanabe, Kenji; Register, Leonard F; Banerjee, Sanjay K; Tutuc, Emanuel
2015-01-14
We demonstrate gate-tunable resonant tunneling and negative differential resistance in the interlayer current-voltage characteristics of rotationally aligned double bilayer graphene heterostructures separated by hexagonal boron nitride (hBN) dielectric. An analysis of the heterostructure band alignment using individual layer densities, along with experimentally determined layer chemical potentials indicates that the resonance occurs when the energy bands of the two bilayer graphene are aligned. We discuss the tunneling resistance dependence on the interlayer hBN thickness, as well as the resonance width dependence on mobility and rotational alignment.
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Yang, Lei; Lindblad, Rebecka; Gabrielsson, Erik; Boschloo, Gerrit; Rensmo, Håkan; Sun, Licheng; Hagfeldt, Anders; Edvinsson, Tomas; Johansson, Erik M J
2018-04-11
4- tert-Butylpyridine ( t-BP) is commonly used in solid state dye-sensitized solar cells (ssDSSCs) to increase the photovoltaic performance. In this report, the mechanism how t-BP functions as a favorable additive is investigated comprehensively. ssDSSCs were prepared with different concentrations of t-BP, and a clear increase in efficiency was observed up to a maximum concentration and for higher concentrations the efficiency thereafter decreases. The energy level alignment in the complete devices was measured using hard X-ray photoelectron spectroscopy (HAXPES). The results show that the energy levels of titanium dioxide are shifted further away from the energy levels of spiro-OMeTAD as the t-BP concentration is increased. This explains the higher photovoltage obtained in the devices with higher t-BP concentration. In addition, the electron lifetime was measured for the devices and the electron lifetime was increased when adding t-BP, which can be explained by the recombination blocking effect at the surface of TiO 2 . The results from the HAXPES measurements agree with those obtained from density functional theory calculations and give an understanding of the mechanism for the improvement, which is an important step for the future development of solar cells including t-BP.
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Park, Soohyung; Jeong, Junkyeong; Hyun, Gyeongho; Kim, Minju; Lee, Hyunbok; Yi, Yeonjin
2016-01-01
The energy level alignments at donor/acceptor interfaces in organic photovoltaics (OPVs) play a decisive role in device performance. However, little is known about the interfacial energetics in polymer OPVs due to technical issues of the solution process. Here, the frontier ortbial line-ups at the donor/acceptor interface in high performance polymer OPVs, PTB7/PC71BM, were investigated using in situ UPS, XPS and IPES. The evolution of energy levels during PTB7/PC71BM interface formation was investigated using vacuum electrospray deposition, and was compared with that of P3HT/PC61BM. At the PTB7/PC71BM interface, the interface dipole and the band bending were absent due to their identical charge neutrality levels. In contrast, a large interfacial dipole was observed at the P3HT/PC61BM interface. The measured photovoltaic energy gap (EPVG) was 1.10 eV for PTB7/PC71BM and 0.90 eV for P3HT/PC61BM. This difference in the EPVG leads to a larger open-circuit voltage of PTB7/PC71BM than that of P3HT/PC61BM. PMID:27734957
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Park, Soohyung; Jeong, Junkyeong; Hyun, Gyeongho; Kim, Minju; Lee, Hyunbok; Yi, Yeonjin
2016-10-13
The energy level alignments at donor/acceptor interfaces in organic photovoltaics (OPVs) play a decisive role in device performance. However, little is known about the interfacial energetics in polymer OPVs due to technical issues of the solution process. Here, the frontier ortbial line-ups at the donor/acceptor interface in high performance polymer OPVs, PTB7/PC 71 BM, were investigated using in situ UPS, XPS and IPES. The evolution of energy levels during PTB7/PC 71 BM interface formation was investigated using vacuum electrospray deposition, and was compared with that of P3HT/PC 61 BM. At the PTB7/PC 71 BM interface, the interface dipole and the band bending were absent due to their identical charge neutrality levels. In contrast, a large interfacial dipole was observed at the P3HT/PC 61 BM interface. The measured photovoltaic energy gap (E PVG ) was 1.10 eV for PTB7/PC 71 BM and 0.90 eV for P3HT/PC 61 BM. This difference in the E PVG leads to a larger open-circuit voltage of PTB7/PC 71 BM than that of P3HT/PC 61 BM.
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Ohoyama, H., E-mail: ohyama@chem.sci.osaka-u.ac.jp
2013-12-21
The vector correlation between the alignment of reactant N{sub 2} (A {sup 3}Σ{sub u}{sup +}) and the alignment of product NO (A {sup 2}Σ{sup +}) rotation has been studied in the energy transfer reaction of aligned N{sub 2} (A {sup 3}Σ{sub u}{sup +}) + NO (X {sup 2}Π) → NO (A {sup 2}Σ{sup +}) + N{sub 2} (X {sup 1}Σ{sub g}{sup +}) under the crossed beam condition at a collision energy of ∼0.07 eV. NO (A {sup 2}Σ{sup +}) emission in the two linear polarization directions (i.e., parallel and perpendicular with respect to the relative velocity vector v{sub R}) hasmore » been measured as a function of the alignment of N{sub 2} (A {sup 3}Σ{sub u}{sup +}) along its molecular axis in the collision frame. The degree of polarization of NO (A {sup 2}Σ{sup +}) emission is found to depend on the alignment angle (θ{sub v{sub R}}) of N{sub 2} (A {sup 3}Σ{sub u}{sup +}) in the collision frame. The shape of the steric opacity function at the two polarization conditions turns out to be extremely different from each other: The steric opacity function at the parallel polarization condition is more favorable for the oblique configuration of N{sub 2} (A {sup 3}Σ{sub u}{sup +}) at an alignment angle of θ{sub v{sub R}} ∼ 45° as compared with that at the perpendicular polarization condition. The alignment of N{sub 2} (A {sup 3}Σ{sub u}{sup +}) is found to give a significant effect on the alignment of NO (A {sup 2}Σ{sup +}) rotation in the collision frame: The N{sub 2} (A {sup 3}Σ{sub u}{sup +}) configuration at an oblique alignment angle θ{sub v{sub R}} ∼ 45° leads to a parallel alignment of NO (A {sup 2}Σ{sup +}) rotation (J-vector) with respect to v{sub R}, while the axial and sideways configurations of N{sub 2} (A {sup 3}Σ{sub u}{sup +}) lead to a perpendicular alignment of NO (A {sup 2}Σ{sup +}) rotation with respect to v{sub R}. These stereocorrelated alignments of the product rotation have a good correlation with the stereocorrelated reactivity observed in the multi-dimensional steric opacity function [H. Ohoyama and S. Maruyama, J. Chem. Phys. 137, 064311 (2012)].« less
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ERIC Educational Resources Information Center
Choi, Daniel
2011-01-01
Educational leaders have faced the challenges of trying to align schoolwide reforms priorities with accountability demands under the No Child Left Behind law. This article examines the barriers that complicate meaningful alignment among federal, state and local levels. This article also offers the following recommendations: Schools and districts…
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The Effectiveness of Aligned Developmental Feedback on the Overhand Throw in Third-Grade Students
ERIC Educational Resources Information Center
Cohen, Rona; Goodway, Jacqueline D.; Lidor, Ronnie
2012-01-01
Background: To improve student performance, teachers need to evaluate the developmental level of the child and to deliver feedback statements that correspond with the student's ability to process the information delivered. Therefore, feedback aligned with the developmental level of the child (aligned developmental feedback--ADF) is sometimes…
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NASA Astrophysics Data System (ADS)
Noori, Keian; Konios, Dimitrios; Stylianakis, Minas M.; Kymakis, Emmanuel; Giustino, Feliciano
2016-03-01
Functionalized graphene promises to become a key component of novel solar cell architectures, owing to its versatile ability to act either as transparent conductor, electron acceptor, or buffer layer. In spite of this promise, the solar energy conversion efficiency of graphene-based devices falls short of the performance of competing solution-processable photovoltaic technologies. Here we address the question of the maximum achievable open-circuit voltage of all-organic graphene: polymer solar cells using a combined theoretical/experimental approach, going from the atomic scale level to the device level. Our calculations on very large atomistic models of the graphene/polymer interface indicate that the ideal open-circuit voltage approaches one volt, and that epoxide functional groups can have a dramatic effect on the photovoltage. Our predictions are confirmed by direct measurements on complete devices where we control the concentration of functional groups via chemical reduction. Our findings indicate that the selective removal of epoxide groups and the use of ultradisperse polymers are key to achieving graphene solar cells with improved energy conversion efficiency.
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Higgins, R; Hogg, P; Robinson, L
2017-09-01
To evaluate the learning experience of a level 5 (year 2) student cohort within a research-informed teaching (RiT) activity and to map findings against learning outcomes and level descriptors using constructive alignment. An online questionnaire was used to explore the level 5 student experience of a Research-informed Teaching (RiT) activity. Responses were retrospectively mapped against Framework for Higher Education Qualifications (FHEQ) level descriptors for level 5 using constructive alignment. Thirty one out of 46 level 5 students completed the questionnaire (67% response rate). Analysis of the questionnaire supported the integration of this RiT activity within the curriculum in terms of learning and research skill development by students. However, it was identified that this activity could be revised further to better align with level 5 descriptors and incorporate additional higher level cognitive processes. Learning outcomes for this RiT activity were constructively aligned with FHEQ level 5 descriptors. Recommendations are provided on how these could be further refined to ensure students undertake a more critical approach to the application of theory into practice. Discussion also considers how this process could be used to develop a similar RiT activity at level 6 (year 3). Copyright © 2016 The College of Radiographers. Published by Elsevier Ltd. All rights reserved.
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Growth of biaxially textured template layers using ion beam assisted deposition
NASA Astrophysics Data System (ADS)
Park, Seh-Jin
A two-step IBAD (ion beam assisted deposition) method is investigated, and compared to the conventional IBAD methods. The two step method uses surface energy anisotropy to achieve uniaxial texture and ion beam irradiation for biaxial texture. The biaxial texture was achieved by selective surface etching and enhanced by grain overgrowth. In this method, biaxial texture alignment is performed on a (001) uniaxially textured buffer layer. The material selected for achieving uniaxial texture, YBCO (YBa2Cu3O7-x), has strong surface energy anisotropy. YBCO is chemically susceptible to the reaction with the adjacent layer. Yttria stabilized zirconia (YSZ) was used to prevent the reaction between YBCO and the substrates (polycrystalline Ni alloy [Hastelloy] and amorphous SiNx/Si). A SrTiO3 layer was deposited on the uniaxially textured YBCO layer to retard stoichiometry change with subsequent processing. STO is well lattice matched with YBCO. A top layer of Ni was then deposited. The Ni layer was used for studying the effect of grain overgrowth. The obtained uniaxial Ni films were used for subsequent ion beam processing. Ar ion beam irradiation onto the uniaxially textured Ni film was used to study the effect of selective grain etching in achieving in-plane aligned Ni grains. Additional Ni deposition induces the overgrowth of the in-plane aligned Ni grains and, finally, the overall in-plane alignment. The in-plane alignment is examined with XRD phi scan. The effect of surface polarity of insulating oxide substrates on the epitaxial growth behavior was investigated. The lattice strain energy was the most important factor for determining the orientation of Ni films on a non-polar surface. However, for a polar surface, the surface energy plays an important role in determining the final orientation of the Ni films based on the experimental and theoretical results. Y2O3 growth behavior was also studied. The lattice strain energy is the most important factor for Y2O3 growth on single crystalline substrates. The surface energy anisotropy is the most important factor for the growth on amorphous substrates. The XRD phi scan study shows that Ar ion beam irradiation with favorable angle of incidence enhances the in-plane alignment of Y2O3 films grown on randomly oriented substrates due to the ion channeling.
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Vertically aligned carbon nanotube electrodes for lithium-ion batteries
NASA Astrophysics Data System (ADS)
Welna, Daniel T.; Qu, Liangti; Taylor, Barney E.; Dai, Liming; Durstock, Michael F.
As portable electronics become more advanced and alternative energy demands become more prevalent, the development of advanced energy storage technologies is becoming ever more critical in today's society. In order to develop higher power and energy density batteries, innovative electrode materials that provide increased storage capacity, greater rate capabilities, and good cyclability must be developed. Nanostructured materials are gaining increased attention because of their potential to mitigate current electrode limitations. Here we report on the use of vertically aligned multi-walled carbon nanotubes (VA-MWNTs) as the active electrode material in lithium-ion batteries. At low specific currents, these VA-MWNTs have shown high reversible specific capacities (up to 782 mAh g -1 at 57 mA g -1). This value is twice that of the theoretical maximum for graphite and ten times more than their non-aligned equivalent. Interestingly, at very high discharge rates, the VA-MWNT electrodes retain a moderate specific capacity due to their aligned nature (166 mAh g -1 at 26 A g -1). These results suggest that VA-MWNTs are good candidates for lithium-ion battery electrodes which require high rate capability and capacity.
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Strategies toward High Performance Organic Photovoltaic Cell: Material and Process
NASA Astrophysics Data System (ADS)
Kim, Bong Gi
The power conversion efficiency of organic photovoltaic (OPV) cells has been rapidly improved during the last few years and currently reaches around 10 %. The performance is evenly governed by absorption, exciton diffusion, exciton dissociation, carrier transfer, and collection efficiencies. Establishing a better understanding of OPV device physics combined with the development of new materials for each executive step contributes to this dramatic improvement. This dissertation focuses mainly on material design and development to correlate the intrinsic properties of organic semiconductors and the OPV performance. The introductory Chapter 1 briefly reviews the motivation of OPV research, its working mechanism, and representative organic materials for OPV application. Chapter 2 discusses the modulation of conjugated polymer's (CP's) absorption behavior and an efficient semi-empirical approach to predict CP's energy levels from its constituent monomers' HOMO/LUMO values. A strong acceptor lowered both the HOMO and LUMO levels of the CP, but the LUMO dropped more rapidly which ultimately produced a narrowed band-gap in the electron donating/accepting alternating copolymer system. In addition, the energy level difference between the CP and the constituent monomers converged to a constant value, providing an energy level prediction tool. Chapter 3 illustrates the systematic investigation on the relationship between the molecular structure of an energy harvesting organic dye and the exciton dissociation efficiency. The study showed that the quantum yield decreased as the exciton binding energy increases, and dipole moment direction should be properly oriented in the dye framework in order to improve photo-current generation when used in a dye sensitized photovoltaic device. Chapter 4 demonstrates the ultrasonic-assisted self-assembly of CPs in solution, rapidly and efficiently. Ultrasonication combined with dipolar media accelerated CP's aggregation, and the effect of CP's aggregation on the enhancement of OPV performance by promoting photo-current generation and increasing carrier mobility was systematically investigated. The correlation between the chemical structure of a CP and it aggregation behavior is further described in Chapter 5. To promote CP aggregate, a planar chain conformation was advantageous and CP aggregation improved hole mobility in the OPV device. However, thermally induced CP aggregates caused strong charge recombination, resulting in open circuit voltage drop. In Chapter 6, a novel polymer design principle to enable directed CP alignment is discussed. Regulating chain planarity and preventing massive crystallization of CP achieved by the developed molecular design principle allowed directed CP alignment under small shear flow.
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Aligning Utility Incentives with Investment in Energy Efficiency
Describes the financial effects on a utility of its spending on energy efficiency programs, how those effects could constitute barriers to more aggressive and sustained utility investment in energy efficiency.
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Molecular alignment dependent electron interference in attosecond ultraviolet photoionization
Yuan, Kai-Jun; Bandrauk, André D.
2015-01-01
We present molecular photoionization processes by intense attosecond ultraviolet laser pulses from numerical solutions of time-dependent Schrödinger equations. Simulations preformed on a single electron diatomic H2+ show minima in molecular photoelectron energy spectra resulting from two center interference effects which depend strongly on molecular alignment. We attribute such sensitivity to the spatial orientation asymmetry of the photoionization process from the two nuclei. A similar influence on photoelectron kinetic energies is also presented. PMID:26798785
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Fujiwara, Y.; Tang, Y.C.
1985-02-01
The properties of the seven-nucleon system are examined with a multiconfiguration and multi- channel resonating-group calculation. The cluster internal functions employed explain the charge-form-factor data over a wide range of q/sup 2/ and satisfy the variational stability condition quite well. The model space used is spanned by /sup 3/H+..cap alpha.., n+ /sup 6/Li, n+ /sup 6/Li(, and d+ /sup 5/He cluster configurations. The result shows that the specific distortion of the /sup 3/H+..cap alpha.. system is quite significant. With our multiconfiguration calculation, the ground-state energy is improved by more than 1 MeV. The calculated level spectrum agrees well with themore » level spectrum empirically determined. The energy positions of both natural-parity and unnatural-parity levels are reasonably explained. In addition, we find that, because of centrifugal-barrier effects, the aligned configuration generally makes the most sig- nificant contribution. The characteristics of nucleon-exchange terms are also briefly examined. Here it is found that, at sufficiently high energies where sharp resonance levels do not exist, the essential properties of these terms can already be learned by performing relatively simple single-configuration calculations.« less
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Some aspects of SR beamline alignment
NASA Astrophysics Data System (ADS)
Gaponov, Yu. A.; Cerenius, Y.; Nygaard, J.; Ursby, T.; Larsson, K.
2011-09-01
Based on the Synchrotron Radiation (SR) beamline optical element-by-element alignment with analysis of the alignment results an optimized beamline alignment algorithm has been designed and developed. The alignment procedures have been designed and developed for the MAX-lab I911-4 fixed energy beamline. It has been shown that the intermediate information received during the monochromator alignment stage can be used for the correction of both monochromator and mirror without the next stages of alignment of mirror, slits, sample holder, etc. Such an optimization of the beamline alignment procedures decreases the time necessary for the alignment and becomes useful and helpful in the case of any instability of the beamline optical elements, storage ring electron orbit or the wiggler insertion device, which could result in the instability of angular and positional parameters of the SR beam. A general purpose software package for manual, semi-automatic and automatic SR beamline alignment has been designed and developed using the developed algorithm. The TANGO control system is used as the middle-ware between the stand-alone beamline control applications BLTools, BPMonitor and the beamline equipment.
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Langner, Karol M; Kedzierski, Pawel; Sokalski, W Andrzej; Leszczynski, Jerzy
2006-05-18
On the basis of the crystallographic structures of three nucleic acid intercalation complexes involving ethidium and proflavine, we have analyzed the interaction energies between intercalator chromophores and their four nearest bases, using a hybrid variation-perturbation method at the second-order Møller-Plesset theory level (MP2) with a 6-31G(d,p) basis set. A total MP2 interaction energy minimum precisely reproduces the crystallographic position of the ethidium chromophore in the intercalation plane between UA/AU bases. The electrostatic component constitutes the same fraction of the total energy for all three studied structures. The multipole electrostatic interaction energy, calculated from cumulative atomic multipole moments (CAMMs), was found to converge only after including components above the fifth order. CAMM interaction surfaces, calculated on grids in the intercalation planes of these structures, reasonably reproduce the alignment of intercalators in crystal structures; they exhibit additional minima in the direction of the DNA grooves, however, which also need to be examined at higher theory levels if no crystallographic data are given.
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Bottom boundary layer spectral dissipation estimates in the presence of wave motions
NASA Astrophysics Data System (ADS)
Gross, T. F.; Williams, A. J.; Terray, E. A.
1994-08-01
Turbulence measurements are an essential element of the Sediment TRansport Events on Shelves and Slopes experiment (STRESS). Sediment transport under waves is initiated within the wave boundary layer at the seabed, at most a few tens of centimeters deep. The suspended load is carried by turbulent diffusion above the wave boundary layer. Quantification of the turbulent diffusion active above the wave boundary layer requires estimates of shear stress or energy dissipation in the presence of oscillating flows. Measurements by Benthic Acoustic Stress Sensors of velocity fluctuations were used to derive the dissipation rate from the energy level of the spectral inertial range (the -5/3 spectrum). When the wave orbital velocity is of similar magnitude to the mean flow, kinematic effects on the estimation techniques of stress and dissipation must be included. Throughout the STRESS experiment there was always significant wave energy affecting the turbulent bottom boundary layer. LUMLEY and TERRAY [(1983) Journal of Physical Oceanography, 13, 2000-2007] presented a theory describing the effect of orbital motions on kinetic energy spectra. Their model is used here with observations of spectra taken within a turbulent boundary layer which is affected by wave motion. While their method was an explicit solution for circular wave orbits aligned with mean current we extrapolated it to the case of near bed horizontal motions, not aligned with the current. The necessity of accounting for wave orbital motion is demonstrated, but variability within the field setting limited our certainty of the improvement in accuracy the corrections afforded.
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Energy band alignment of antiferroelectric (Pb,La)(Zr,Sn,Ti)O3
NASA Astrophysics Data System (ADS)
Klein, Andreas; Lohaus, Christian; Reiser, Patrick; Dimesso, Lucangelo; Wang, Xiucai; Yang, Tongqing
2017-06-01
The energy band alignment of antiferroelectric (Pb,La)(Zr,Sn,Ti)O3 is studied with photoelectron spectroscopy using interfaces with high work function RuO2 and low work function Sn-doped In2O3 (ITO). It is demonstrated how spectral deconvolution can be used to determine absolute Schottky barrier heights for insulating materials with a high accuracy. Using this approach it is found that the valence band maximum energy of (Pb,La)(Zr,Sn,Ti)O3 is found to be comparable to that of Pb- and Bi-containing ferroelectric materials, which is ∼1 eV higher than that of BaTiO3. The results provide additional evidence for the occupation of the 6s orbitals as origin of the higher valence band maximum, which is directly related to the electrical properties of such compounds. The results also verify that the energy band alignment determined by photoelectron spectroscopy of as-deposited electrodes is not influenced by polarisation. The electronic structure of (Pb,La)(Zr,Sn,Ti)O3 should enable doping of the material without strongly modifying its insulating properties, which is crucial for high energy density capacitors. Moreover, the position of the energy bands should result in a great freedom of selecting electrode materials in terms of avoiding charge injection.
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Nature of the water/aromatic parallel alignment interactions.
Mitoraj, Mariusz P; Janjić, Goran V; Medaković, Vesna B; Veljković, Dušan Ž; Michalak, Artur; Zarić, Snežana D; Milčić, Miloš K
2015-01-30
The water/aromatic parallel alignment interactions are interactions where the water molecule or one of its O-H bonds is parallel to the aromatic ring plane. The calculated energies of the interactions are significant, up to ΔE(CCSD)(T)(limit) = -2.45 kcal mol(-1) at large horizontal displacement, out of benzene ring and CH bond region. These interactions are stronger than CH···O water/benzene interactions, but weaker than OH···π interactions. To investigate the nature of water/aromatic parallel alignment interactions, energy decomposition methods, symmetry-adapted perturbation theory, and extended transition state-natural orbitals for chemical valence (NOCV), were used. The calculations have shown that, for the complexes at large horizontal displacements, major contribution to interaction energy comes from electrostatic interactions between monomers, and for the complexes at small horizontal displacements, dispersion interactions are dominant binding force. The NOCV-based analysis has shown that in structures with strong interaction energies charge transfer of the type π → σ*(O-H) between the monomers also exists. © 2014 Wiley Periodicals, Inc.
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Heterogeneous Electron-Transfer Dynamics through Dipole-Bridge Groups.
Nieto-Pescador, Jesus; Abraham, Baxter; Li, Jingjing; Batarseh, Alberto; Bartynski, Robert A; Galoppini, Elena; Gundlach, Lars
2016-01-14
Heterogeneous electron transfer (HET) between photoexcited molecules and colloidal TiO 2 has been investigated for a set of Zn-porphyrin chromophores attached to the semiconductor via linkers that allow to change level alignment by 200 meV by reorientation of the dipole moment. These unique dye molecules have been studied by femtosecond transient absorption spectroscopy in solution and adsorbed on the TiO 2 colloidal film in vacuum. In solution energy transfer from the excited chromophore to the dipole group has been identified as a slow relaxation pathway competing with S 2 -S 1 internal conversion. On the film heterogeneous electron transfer occurred in 80 fs, much faster compared to all intramolecular pathways. Despite a difference of 200 meV in level alignment of the excited state with respect to the semiconductor conduction band, identical electron transfer times were measured for different linkers. The measurements are compared to a quantum-mechanical model that accounts for electronic-vibronic coupling and finite band width for the acceptor states. We conclude that HET occurs into a distribution of transition states that differs from regular surface states or bridge mediated states.
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Heimel, Georg; Romaner, Lorenz; Zojer, Egbert; Brédas, Jean-Luc
2007-04-01
Self-assembled monolayers (SAMs) of organic molecules provide an important tool to tune the work function of electrodes in plastic electronics and significantly improve device performance. Also, the energetic alignment of the frontier molecular orbitals in the SAM with the Fermi energy of a metal electrode dominates charge transport in single-molecule devices. On the basis of first-principles calculations on SAMs of pi-conjugated molecules on noble metals, we provide a detailed description of the mechanisms that give rise to and intrinsically link these interfacial phenomena at the atomic level. The docking chemistry on the metal side of the SAM determines the level alignment, while chemical modifications on the far side provide an additional, independent handle to modify the substrate work function; both aspects can be tuned over several eV. The comprehensive picture established in this work provides valuable guidelines for controlling charge-carrier injection in organic electronics and current-voltage characteristics in single-molecule devices.
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NASA Astrophysics Data System (ADS)
Zhou, Tong; Vastola, Guglielmo; Zhang, Yong-Wei; Ren, Qijun; Fan, Yongliang; Zhong, Zhenyang
2015-03-01
We demonstrate laterally aligned and catalyst-free GeSi nanowires (NWs) via self-assembly of Ge on miscut Si (001) substrates toward the [100] direction by an angle θ (θ < 11°). The NWs are bordered by (001) and (105) facets, which are thermodynamically stable. By tuning the miscut angle θ, the NW height can be easily modulated with a nearly constant width. The thickness of the wetting layer beneath the NWs also shows a peculiar behavior with a minimum at around 6°. An analytical model, considering the variation of both the surface energy and the strain energy of the epilayer on vicinal surfaces with the miscut angle and layer thickness, shows good overall agreement with the experimental results. It discloses that both the surface energy and stain energy of the epilayer on vicinal surfaces can be considerably affected in the same trend by the surface steps. Our results not only shed new light on the growth mechanism during heteroepitaxial growth, but also pave a prominent way to fabricate and meanwhile modulate laterally aligned and dislocation-free NWs.We demonstrate laterally aligned and catalyst-free GeSi nanowires (NWs) via self-assembly of Ge on miscut Si (001) substrates toward the [100] direction by an angle θ (θ < 11°). The NWs are bordered by (001) and (105) facets, which are thermodynamically stable. By tuning the miscut angle θ, the NW height can be easily modulated with a nearly constant width. The thickness of the wetting layer beneath the NWs also shows a peculiar behavior with a minimum at around 6°. An analytical model, considering the variation of both the surface energy and the strain energy of the epilayer on vicinal surfaces with the miscut angle and layer thickness, shows good overall agreement with the experimental results. It discloses that both the surface energy and stain energy of the epilayer on vicinal surfaces can be considerably affected in the same trend by the surface steps. Our results not only shed new light on the growth mechanism during heteroepitaxial growth, but also pave a prominent way to fabricate and meanwhile modulate laterally aligned and dislocation-free NWs. Electronic supplementary information (ESI) available. See DOI: 10.1039/c4nr07433e
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Optical Analysis And Alignment Applications Using The Infrared Smartt Interferometer
NASA Astrophysics Data System (ADS)
Viswanathan, V. K.; Bolen, P. D.; Liberman, I.; Seery, B. D.
1981-12-01
The possiblility of using the infrared Smartt interferometer for optical analysis and alignment of infrared laser systems has been discussed previously. In this paper, optical analysis of the Gigawatt Test Facility at Los Alamos, as well as a deformable mirror manufactured by Rocketdyne, are discussed as examples of the technique. The possibility of optically characterizing, as well as aligning, pulsed high energy laser systems like Helios and Antares is discussed in some detail.
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Optical analysis and alignment applications using the infrared Smartt interferometer
NASA Astrophysics Data System (ADS)
Viswanathan, V. K.; Bolen, P. D.; Liberman, I.; Seery, B. D.
The possibility of using the infrared Smartt interferometer for optical analysis and alignment of infrared laser systems has been discussed previously. In this paper, optical analysis of the Gigawatt Test Facility at Los Alamos, as well as a deformable mirror manufactured by Rocketdyne, are discussed as examples of the technique. The possibility of optically characterizing, as well as aligning, pulsed high energy laser systems like Helios and Antares is discussed in some detail.
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NASA Astrophysics Data System (ADS)
Choi, H. J.; Lee, S. B.; Lee, H. G.; Y Back, S.; Kim, S. H.; Kang, H. S.
2017-07-01
Several parts that comprise the large scientific device should be installed and operated at the accurate three-dimensional location coordinates (X, Y, and Z) where they should be subjected to survey and alignment. The location of the aligned parts should not be changed in order to ensure that the electron beam parameters (Energy 10 GeV, Charge 200 pC, and Bunch Length 60 fs, Emittance X/Y 0.481 μm/0.256 μm) of PAL-XFEL (X-ray Free Electron Laser of the Pohang Accelerator Laboratory) remain stable and can be operated without any problems. As time goes by, however, the ground goes through uplift and subsidence, which consequently deforms building floors. The deformation of the ground and buildings changes the location of several devices including magnets and RF accelerator tubes, which eventually leads to alignment errors (∆X, ∆Y, and ∆Z). Once alignment errors occur with regard to these parts, the electron beam deviates from its course and beam parameters change accordingly. PAL-XFEL has installed the Hydrostatic Leveling System (HLS) to measure and record the vertical change of buildings and ground consistently and systematically and the Wire Position System (WPS) to measure the two dimensional changes of girders. This paper is designed to introduce the operating principle and design concept of WPS and discuss the current situation regarding installation and operation.
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Knee alignment can help predict sedentary behaviour in children: a pilot study.
Shultz, S P; Kagawa, M; Fink, P W; Hills, A P
2014-10-01
The purpose of this pilot study was to introduce knee alignment as a potential predictor of sedentary activity levels in boys and girls. Dual energy x-ray absorptiometry (DXA) and anthropometric assessment were conducted on 47 children (21 boys and 26 girls; 5-14 y) and their gender-matched parent. Body Mass Index (BMI) and abdominal-to-height ratio were calculated. Lower extremity alignment was determined by anatomic tibiofemoral angle (TFA) measurements from DXA images. Time spent in moderate-to-vigorous physical activity and sedentary activities were obtained from a parent-reported questionnaire. Stepwise multiple regression analyses identified anthropometric, musculoskeletal, and activity factors of parents and children for predicting total time spent in sedentary behaviour. Weight, total sedentary time of parents and TFA are moderate predictors of sedentary behaviour in children (R2=0.469). When stratifying for gender, TFA and total sedentary time of the parent, as well as waist circumference, are the most useful predictors of sedentary behaviour in boys (R2=0.648). However, weight is the only predictor of sedentary behaviour in girls (R2=0.479). Negative associations between TFA and sedentary behaviour indicate that even slight variations in musculoskeletal alignment may influence a child's motivation to be physically active. Although growth and development is complicated by many potentialities, this pilot study suggests that orthopaedic factors should also be considered when evaluating physical activity in children.
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SFESA: a web server for pairwise alignment refinement by secondary structure shifts.
Tong, Jing; Pei, Jimin; Grishin, Nick V
2015-09-03
Protein sequence alignment is essential for a variety of tasks such as homology modeling and active site prediction. Alignment errors remain the main cause of low-quality structure models. A bioinformatics tool to refine alignments is needed to make protein alignments more accurate. We developed the SFESA web server to refine pairwise protein sequence alignments. Compared to the previous version of SFESA, which required a set of 3D coordinates for a protein, the new server will search a sequence database for the closest homolog with an available 3D structure to be used as a template. For each alignment block defined by secondary structure elements in the template, SFESA evaluates alignment variants generated by local shifts and selects the best-scoring alignment variant. A scoring function that combines the sequence score of profile-profile comparison and the structure score of template-derived contact energy is used for evaluation of alignments. PROMALS pairwise alignments refined by SFESA are more accurate than those produced by current advanced alignment methods such as HHpred and CNFpred. In addition, SFESA also improves alignments generated by other software. SFESA is a web-based tool for alignment refinement, designed for researchers to compute, refine, and evaluate pairwise alignments with a combined sequence and structure scoring of alignment blocks. To our knowledge, the SFESA web server is the only tool that refines alignments by evaluating local shifts of secondary structure elements. The SFESA web server is available at http://prodata.swmed.edu/sfesa.
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NASA Astrophysics Data System (ADS)
Shu, Andrew Leo
Organic electronics is a topic of interest due to its potential for low temperature and solution processing for large area and flexible applications. Examples of organic electronic devices are already available on the market; however these are, in general, still rather expensive. In order to fully realize inexpensive and efficient organic electronics, the properties of organic films need to be understood and strategies developed to take advantage of these properties to improve device performance. This work focuses on two strategies that can be used to control charge transport at interfaces with active organic semiconducting thin films. These strategies are studied and verified with a range of photoemission spectroscopy, surface probe microscopy, and electrical measurements. Vacuum evaporated molecular organic devices have long used layer stacking of different materials as a method of dividing roles in a device and modifying energy level alignment to improve device performance and efficiency. Applying this type of architecture for solution-processed devices, on the other hand, is nontrivial, as an issue of removal of or mixing with underlying layers arises. We present and examine here soft-contact lamination as a viable technique for depositing solution-processed multilayer structures. The energetics at homojunctions of a couple of air-stable polymers is investigated. Charge transport is then compared between a two-layer film and a single-layer film of equivalent thicknesses. The interface formed by soft-contact lamination is found to be transparent with respect to electronic charge carriers. We also propose a technique for modifying electronic level alignment at active organic-organic heterojunctions using dipolar self-assembled monolayers (SAM). An ultra-thin metal oxide is first deposited via a gentle low temperature chemical vapor deposition as an adhesion layer for the SAM. The deposition is shown to be successful for a variety of organic films. A series of phenylphosphonic acid SAM molecules with various molecular dipoles is then used to functionalize the surface of an organic film and found to modify the work function depending on the molecular dipole across the molecule. This in turn is found to modify the energy level alignment between the underlying organic film with an organic film deposited on top.
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DE 1 observations of type 1 counterstreaming electrons and field-aligned currents
NASA Technical Reports Server (NTRS)
Lin, C. S.; Burch, J. L.; Barfield, J. N.; Sugiura, M.; Nielsen, E.
1984-01-01
Dynamics Explorer 1 satellite observations of plasma and magnetic fields during type one counterstreaming electron events are presented. Counterstreaming electrons are observed at high altitudes in the region of field-aligned current. The total current density computed from the plasma data in the 18-10,000 eV energy range is generally about 1-2 micro-A/sq m. For the downward current, low-energy electrons contribute more than 40 percent of the total plasma current density integrated above 18 eV. For the upward current, such electrons contribute less than 50 percent of that current density. Electron beams in the field-aligned direction are occasionally detected. The pitch angle distributions of counterstreaming electrons are generally enhanced at both small and large pitch angles. STARE simultaneous observations for one DE 1 pass indicated that the field-aligned current was closed through Pedersen currents in the ionosphere. The directions of the ionospheric current systems are consistent with the DE 1 observations at high altitudes.
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Direction-specific interaction forces underlying zinc oxide crystal growth by oriented attachment
Zhang, X.; Shen, Z.; Liu, J.; ...
2017-10-10
Here, crystallization by particle attachment is impacting our understanding of natural mineralization processes and holds promise for novel materials design. When particles assemble in crystallographic registry, expulsion of the intervening solvent and particle coalescence is enabled by near-perfect co-alignment via interparticle forces that remain poorly quantified. Here we report measurement and simulation of these nanoscale aligning forces for the ZnO(0001)-ZnO(000¯1) system in aqueous solution. Dynamic force spectroscopy using nanoengineered single crystal probes reveals an attractive force with 60o rotational periodicity. Calculated distance and orientation-dependent potentials of mean force show several attractive free energy wells distinguished by numbers of intervening watermore » layers, which reach a minimum when aligned. The calculated activation energy to separate the attractively bound solvated interfaces perfectly reproduces the measured 60o periodicity, revealing the key role of intervening water structuring as a basis to generate the interparticle torque that completes alignment and enables coalescence.« less
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Direction-specific interaction forces underlying zinc oxide crystal growth by oriented attachment
DOE Office of Scientific and Technical Information (OSTI.GOV)
Zhang, X.; Shen, Z.; Liu, J.
Here, crystallization by particle attachment is impacting our understanding of natural mineralization processes and holds promise for novel materials design. When particles assemble in crystallographic registry, expulsion of the intervening solvent and particle coalescence is enabled by near-perfect co-alignment via interparticle forces that remain poorly quantified. Here we report measurement and simulation of these nanoscale aligning forces for the ZnO(0001)-ZnO(000¯1) system in aqueous solution. Dynamic force spectroscopy using nanoengineered single crystal probes reveals an attractive force with 60o rotational periodicity. Calculated distance and orientation-dependent potentials of mean force show several attractive free energy wells distinguished by numbers of intervening watermore » layers, which reach a minimum when aligned. The calculated activation energy to separate the attractively bound solvated interfaces perfectly reproduces the measured 60o periodicity, revealing the key role of intervening water structuring as a basis to generate the interparticle torque that completes alignment and enables coalescence.« less
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NASA Astrophysics Data System (ADS)
Ali, Esam; Madison, Don; Ren, X.; Dorn, A.; Ning, Chuangang
2014-10-01
Experimental and theoretical Triple Differential Cross Sections (TDCS) are presented for electron impact ionization-excitation of the 2 sσg state of H2 in the perpendicular plane. The excited 2 sσg state immediately dissociates and the alignment of the molecule is determined by detecting one of the fragments. Results are presented for three different alignments in the xy-plane (scattering plane is xz)-alignment along y-axis, x-axis, and 45° between the x- and y-axes for incident electron energies of 4, 10, and 25 eV and different scattered electron angles of 20° and 30° in the perpendicular plane. Theoretical M4DW (molecular 4-body distorted wave) results are compared to experimental data, and overall we found reasonably good agreement between experiment and theory. The Results show that (e,2e) cross sections for excitation-ionization depend strongly on the orientation of the H2 molecule.
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Is Efficiency Enough? Towards a New Framework for Carbon Savingsin the California Residential Sector
DOE Office of Scientific and Technical Information (OSTI.GOV)
Moezzi, Mithra; Diamond, Rick
2005-10-01
The overall implementation of energy efficiency in the United States is not adequately aligned with the environmental benefits claimed for efficiency, because it does not consider absolute levels of energy use, pollutant emissions, or consumption. In some ways, promoting energy efficiency may even encourage consumption. A more effective basis for environmental policy could be achieved by recognizing the degree and nature of the synchronization between environmental objectives and efficiency. This research seeks to motivate and initiate exploration of alternative ways of defining efficiency or otherwise moderating energy use toward reaching environmental objectives, as applicable to residential electricity use in California.more » The report offers three main recommendations: (1) produce definitions of efficiency that better integrate absolute consumption, (2) attend to the deeper social messages of energy efficiency communications, and (3) develop a more critical perspective on benefits and limitations of energy efficiency for delivering environmental benefits. In keeping with the exploratory nature of this project, the report also identifies ten questions for further investigation.« less
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Sarina, Sarina; Jaatinen, Esa; Xiao, Qi; Huang, Yi Ming; Christopher, Philip; Zhao, Jin Cai; Zhu, Huai Yong
2017-06-01
By investigating the action spectra (the relationship between the irradiation wavelength and apparent quantum efficiency of reactions under constant irradiance) of a number of reactions catalyzed by nanoparticles including plasmonic metals, nonplasmonic metals, and their alloys at near-ambient temperatures, we found that a photon energy threshold exists in each photocatalytic reaction; only photons with sufficient energy (e.g., higher than the energy level of the lowest unoccupied molecular orbitals) can initiate the reactions. This energy alignment (and the photon energy threshold) is determined by various factors, including the wavelength and intensity of irradiation, molecule structure, reaction temperature, and so forth. Hence, distinct action spectra were observed in the same type of reaction catalyzed by the same catalyst due to a different substituent group, a slightly changed reaction temperature. These results indicate that photon-electron excitations, instead of the photothermal effect, play a dominant role in direct photocatalysis of metal nanoparticles for many reactions.
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Rotational Alignment Altered by Source Position Correlations
NASA Technical Reports Server (NTRS)
Jacobs, Chris S.; Heflin, M. B.; Lanyi, G. E.; Sovers, O. J.; Steppe, J. A.
2010-01-01
In the construction of modern Celestial Reference Frames (CRFs) the overall rotational alignment is only weakly constrained by the data. Therefore, common practice has been to apply a 3-dimensional No-Net-Rotation (NNR) constraint in order to align an under-construction frame to the ICRF. We present evidence that correlations amongst source position parameters must be accounted for in order to properly align a CRF at the 5-10 (mu)as level of uncertainty found in current work. Failure to do so creates errors at the 10-40 (mu)as level.
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Pairagon: a highly accurate, HMM-based cDNA-to-genome aligner.
Lu, David V; Brown, Randall H; Arumugam, Manimozhiyan; Brent, Michael R
2009-07-01
The most accurate way to determine the intron-exon structures in a genome is to align spliced cDNA sequences to the genome. Thus, cDNA-to-genome alignment programs are a key component of most annotation pipelines. The scoring system used to choose the best alignment is a primary determinant of alignment accuracy, while heuristics that prevent consideration of certain alignments are a primary determinant of runtime and memory usage. Both accuracy and speed are important considerations in choosing an alignment algorithm, but scoring systems have received much less attention than heuristics. We present Pairagon, a pair hidden Markov model based cDNA-to-genome alignment program, as the most accurate aligner for sequences with high- and low-identity levels. We conducted a series of experiments testing alignment accuracy with varying sequence identity. We first created 'perfect' simulated cDNA sequences by splicing the sequences of exons in the reference genome sequences of fly and human. The complete reference genome sequences were then mutated to various degrees using a realistic mutation simulator and the perfect cDNAs were aligned to them using Pairagon and 12 other aligners. To validate these results with natural sequences, we performed cross-species alignment using orthologous transcripts from human, mouse and rat. We found that aligner accuracy is heavily dependent on sequence identity. For sequences with 100% identity, Pairagon achieved accuracy levels of >99.6%, with one quarter of the errors of any other aligner. Furthermore, for human/mouse alignments, which are only 85% identical, Pairagon achieved 87% accuracy, higher than any other aligner. Pairagon source and executables are freely available at http://mblab.wustl.edu/software/pairagon/
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Elliptically polarizing adjustable phase insertion device
Carr, Roger
1995-01-01
An insertion device for extracting polarized electromagnetic energy from a beam of particles is disclosed. The insertion device includes four linear arrays of magnets which are aligned with the particle beam. The magnetic field strength to which the particles are subjected is adjusted by altering the relative alignment of the arrays in a direction parallel to that of the particle beam. Both the energy and polarization of the extracted energy may be varied by moving the relevant arrays parallel to the beam direction. The present invention requires a substantially simpler and more economical superstructure than insertion devices in which the magnetic field strength is altered by changing the gap between arrays of magnets.
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SUSTAINABLE ENERGY SYSTEMS DESIGN FOR A TRIBAL VILLAGE IN INDIA
Lab testing and limited field testing revealed the effectiveness of the following products designed in this study:Stoichiometric and Oxygen-Deficient VO2 as Versatile Hole Injection Electrode for Organic Semiconductors.Fu, Keke; Wang, Rongbin; Katase, Takayoshi; Ohta, Hiromichi; Koch, Norbert; Duhm, Steffen
2018-03-28
Using photoemission spectroscopy, we show that the surface electronic structure of VO 2 is determined by the temperature-dependent metal-insulator phase transition and the density of oxygen vacancies, which depends on the temperature and ultrahigh vacuum (UHV) conditions. The atomically clean and stoichiometric VO 2 surface is insulating at room temperature and features an ultrahigh work function of up to 6.7 eV. Heating in UHV just above the phase transition temperature induces the expected metallic phase, which goes in hand with the formation of oxygen defects (up to 6% in this study), but a high work function >6 eV is maintained. To demonstrate the suitability of VO 2 as hole injection contact for organic semiconductors, we investigated the energy-level alignment with the prototypical organic hole transport material N, N'-di(1-naphthyl)- N, N'-diphenyl-(1,1'-biphenyl)-4,4'-diamine (NPB). Evidence for strong Fermi-level pinning and the associated energy-level bending in NPB is found, rendering an Ohmic contact for holes.
On the orientation of the backbone dipoles in native folds
Ripoll, Daniel R.; Vila, Jorge A.; Scheraga, Harold A.
2005-01-01
The role of electrostatic interactions in determining the native fold of proteins has been investigated by analyzing the alignment of peptide bond dipole moments with the local electrostatic field generated by the rest of the molecule with and without solvent effects. This alignment was calculated for a set of 112 native proteins by using charges from a gas phase potential. Most of the peptide dipoles in this set of proteins are on average aligned with the electrostatic field. The dipole moments associated with α-helical conformations show the best alignment with the electrostatic field, followed by residues in β-strand conformations. The dipole moments associated with other secondary structure elements are on average better aligned than in randomly generated conformations. The alignment of a dipole with the local electrostatic field depends on both the topology of the native fold and the charge distribution assumed for all of the residues. The influences of (i) solvent effects, (ii) different sets of charges, and (iii) the charge distribution assumed for the whole molecule were examined with a subset of 22 proteins each of which contains <30 ionizable groups. The results show that alternative charge distribution models lead to significant differences among the associated electrostatic fields, whereas the electrostatic field is less sensitive to the particular set of the adopted charges themselves (empirical conformational energy program for peptides or parameters for solvation energy). PMID:15894608
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SPARSE: quadratic time simultaneous alignment and folding of RNAs without sequence-based heuristics
Will, Sebastian; Otto, Christina; Miladi, Milad; Möhl, Mathias; Backofen, Rolf
2015-01-01
Motivation: RNA-Seq experiments have revealed a multitude of novel ncRNAs. The gold standard for their analysis based on simultaneous alignment and folding suffers from extreme time complexity of O(n6). Subsequently, numerous faster ‘Sankoff-style’ approaches have been suggested. Commonly, the performance of such methods relies on sequence-based heuristics that restrict the search space to optimal or near-optimal sequence alignments; however, the accuracy of sequence-based methods breaks down for RNAs with sequence identities below 60%. Alignment approaches like LocARNA that do not require sequence-based heuristics, have been limited to high complexity (≥ quartic time). Results: Breaking this barrier, we introduce the novel Sankoff-style algorithm ‘sparsified prediction and alignment of RNAs based on their structure ensembles (SPARSE)’, which runs in quadratic time without sequence-based heuristics. To achieve this low complexity, on par with sequence alignment algorithms, SPARSE features strong sparsification based on structural properties of the RNA ensembles. Following PMcomp, SPARSE gains further speed-up from lightweight energy computation. Although all existing lightweight Sankoff-style methods restrict Sankoff’s original model by disallowing loop deletions and insertions, SPARSE transfers the Sankoff algorithm to the lightweight energy model completely for the first time. Compared with LocARNA, SPARSE achieves similar alignment and better folding quality in significantly less time (speedup: 3.7). At similar run-time, it aligns low sequence identity instances substantially more accurate than RAF, which uses sequence-based heuristics. Availability and implementation: SPARSE is freely available at http://www.bioinf.uni-freiburg.de/Software/SPARSE. Contact: backofen@informatik.uni-freiburg.de Supplementary information: Supplementary data are available at Bioinformatics online. PMID:25838465
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System modeling of the Thirty Meter Telescope alignment and phasing system
NASA Astrophysics Data System (ADS)
Dekens, Frank G.; Seo, Byoung-Joon; Troy, Mitchell
2014-08-01
We have developed a system model using the System Modeling Language (SysML) for the Alignment and Phasing System (APS) on the Thirty Meter Telescope (TMT). APS is a Shack-Hartmann wave-front sensor that will be used to measure the alignment and phasing of the primary mirror segments, and the alignment of the secondary and tertiary mirrors. The APS system model contains the ow-down of the Level 1 TMT requirements to APS (Level 2) requirements, and from there to the APS sub-systems (Level 3) requirements. The model also contains the operating modes and scenarios for various activities, such as maintenance alignment, post-segment exchange alignment, and calibration activities. The requirements ow-down is captured in SysML requirements diagrams, and we describe the process of maintaining the DOORS database as the single-source-of-truth for requirements, while using the SysML model to capture the logic and notes associated with the ow-down. We also use the system model to capture any needed communications from APS to other TMT systems, and between the APS sub-systems. The operations are modeled using SysML activity diagrams, and will be used to specify the APS interface documents. The modeling tool can simulate the top level activities to produce sequence diagrams, which contain all the communications between the system and subsystem needed for that activity. By adding time estimates for the lowest level APS activities, a robust estimate for the total time on-sky that APS requires to align and phase the telescope can be obtained. This estimate will be used to verify that the time APS requires on-sky meets the Level 1 TMT requirements.
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Wilbur, Jeffrey D.; Gomez, Enrique D.; Ellsworth, Mark W.
A procedure for creating samples that can be repeatedly cycled between weakly aligned and strongly aligned states is described. Poly(styrene-b-isoprene) block copolymer samples were first shear-aligned and then cross-linked using a high energy electron beam. Samples with more than 1.0 cross-links per chain on average showed almost complete recovery of their initial alignment state even after 20 cycles of heating above the order–disorder transition temperature of the un-cross-linked block copolymer. Samples with 1.1 cross-links per chain, which showed over 90% loss of alignment on heating and almost 100% recovery of alignment on cooling, provided the best example of a reversiblemore » aligned-to-unaligned transition. Samples with lower cross-linking densities exhibited irreversible loss of alignment upon heating, while those with higher cross-linking densities exhibited less than 90% loss of alignment upon heating. Alignment was quantified by a technique that we call two color depolarized light scattering (TCDLS), an extension of the traditional depolarized light scattering experiment used to determine the state of order in block copolymers. Qualitative confirmation of our interpretation of TCDLS data was obtained by small-angle X-ray scattering and transmission electron microscopy.« less
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Aligning Utility Incentives with Investment in Energy Efficiency
Learn more about the financial effects on a utility of its spending on energy efficiency programs, how those effects could constitute barriers to utility investment in energy efficiency, and how various policies can reduce these barriers.
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High-level ab initio studies of the complex formed between CO and O2
NASA Astrophysics Data System (ADS)
Grein, Friedrich
2017-05-01
The explicitly correlated CCSD(T)-F12 method with VXZ-F12 basis sets was used to find the most stable structures of the van der Waals CO-O2 complexes. With geometry optimizations performed up to the quadruple-zeta level and basis set extrapolation, the calculated interaction energies for the triplet complexes are 123 cm-1 for the H complex in Cs symmetry (slipped near-parallel structure), 118 cm-1 for the X complex, also in Cs symmetry (perpendicular alignment) and 116 cm-1 for the CO-O2 T complex in C2v symmetry. The corresponding CCSD(T)-F12 results using the aug-cc-pVXZ basis sets are nearly the same. Similar calculations were performed for the CO-O2 singlet complexes, which are shown to have much higher stabilization energies, the highest being 206 cm-1 for the X complex.
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Polarization of Magnetic Dipole Emission and Spinning Dust Emission from Magnetic Nanoparticles
NASA Astrophysics Data System (ADS)
Hoang, Thiem; Lazarian, Alex
2016-04-01
Magnetic dipole emission (MDE) from interstellar magnetic nanoparticles is potentially an important Galactic foreground in the microwave frequencies, and its polarization level may pose great challenges for achieving reliable measurements of cosmic microwave background B-mode signal. To obtain realistic predictions for the polarization of MDE, we first compute the degree of alignment of big silicate grains incorporated with magnetic inclusions. We find that thermally rotating big grains with magnetic inclusions are weakly aligned and can achieve alignment saturation when the magnetic alignment rate becomes much faster than the rotational damping rate. We then compute the degree of alignment for free-flying magnetic nanoparticles, taking into account various interaction processes of grains with the ambient gas and radiation field, including neutral collisions, ion collisions, and infrared emission. We find that the rotational damping by infrared emission can significantly decrease the degree of alignment of small particles from the saturation level, whereas the excitation by ion collisions can enhance the alignment of ultrasmall particles. Using the computed degrees of alignment, we predict the polarization level of MDE from free-flying magnetic nanoparticles to be rather low. Such a polarization level is within the upper limits measured for anomalous microwave emission (AME), which indicates that MDE from free-flying iron particles may not be ruled out as a source of AME. We also quantify rotational emission from free-flying iron nanoparticles with permanent magnetic moments and find that its emissivity is about one order of magnitude lower than that from spinning polycyclic aromatic hydrocarbons.
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POLARIZATION OF MAGNETIC DIPOLE EMISSION AND SPINNING DUST EMISSION FROM MAGNETIC NANOPARTICLES
DOE Office of Scientific and Technical Information (OSTI.GOV)
Hoang, Thiem; Lazarian, Alex
2016-04-20
Magnetic dipole emission (MDE) from interstellar magnetic nanoparticles is potentially an important Galactic foreground in the microwave frequencies, and its polarization level may pose great challenges for achieving reliable measurements of cosmic microwave background B-mode signal. To obtain realistic predictions for the polarization of MDE, we first compute the degree of alignment of big silicate grains incorporated with magnetic inclusions. We find that thermally rotating big grains with magnetic inclusions are weakly aligned and can achieve alignment saturation when the magnetic alignment rate becomes much faster than the rotational damping rate. We then compute the degree of alignment for free-flyingmore » magnetic nanoparticles, taking into account various interaction processes of grains with the ambient gas and radiation field, including neutral collisions, ion collisions, and infrared emission. We find that the rotational damping by infrared emission can significantly decrease the degree of alignment of small particles from the saturation level, whereas the excitation by ion collisions can enhance the alignment of ultrasmall particles. Using the computed degrees of alignment, we predict the polarization level of MDE from free-flying magnetic nanoparticles to be rather low. Such a polarization level is within the upper limits measured for anomalous microwave emission (AME), which indicates that MDE from free-flying iron particles may not be ruled out as a source of AME. We also quantify rotational emission from free-flying iron nanoparticles with permanent magnetic moments and find that its emissivity is about one order of magnitude lower than that from spinning polycyclic aromatic hydrocarbons.« less
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Ding, Chao; Zhang, Yaohong; Liu, Feng; Nakazawa, Naoki; Huang, Qingxun; Hayase, Shuzi; Ogomi, Yuhei; Toyoda, Taro; Wang, Ruixiang; Shen, Qing
2017-09-22
Using spatial energy-level gradient engineering with quantum dots (QDs) of different sizes to increase the generated carrier collection at the junction of a QD heterojunction solar cell (QDHSC) is a hopeful route for improving the energy-conversion efficiency. However, the results of current related research have shown that a variable band-gap structure in a QDHSC will create an appreciable increase, not in the illumination current density, but rather in the fill factor. In addition, there are a lack of studies on the mechanism of the effect of these graded structures on the photovoltaic performance of QDHSCs. This study presents the development of air atmosphere solution-processed TiO 2 /PbS QDs/Au QDHSCs by engineering the energy-level alignment (ELA) of the active layer via the use of a sorted order of differently sized QD layers (four QD sizes). In comparison to the ungraded device (without the ELA), the optimized graded architecture (containing the ELA) solar cells exhibited a great increase (21.4%) in short-circuit current density (J sc ). As a result, a J sc value greater than 30 mA/cm 2 has been realized in planar, thinner absorption layer (∼300 nm) PbS QDHSCs, and the open-circuit voltage (V oc ) and power-conversion efficiency (PCE) were also improved. Through characterization by the light intensity dependences of the J sc and V oc and transient photovoltage decay, we find that (i) the ELA structure, serving as an electron-blocking layer, reduces the interfacial recombination at the PbS/anode interface, and (ii) the ELA structure can drive more carriers toward the desirable collection electrode, and the additional carriers can fill the trap states, reducing the trap-assisted recombination in the PbS QDHSCs. This work has clearly elucidated the mechanism of the recombination suppression in the graded QDHSCs and demonstrated the effects of ELA structure on the improvement of J sc . The charge recombination mechanisms characterized in this work would be able to shed light on further improvements of QDHSCs, which could even benefit other types of solar cells.
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Seyidov, MirHasan Yu., E-mail: smirhasan@gyte.edu.tr; Suleymanov, Rauf A.; Mikailzade, Faik A.
2015-06-14
Lanthanum-doped high quality TlInS{sub 2} (TlInS{sub 2}:La) ferroelectric-semiconductor was characterized by photo-induced current transient spectroscopy (PICTS). Different impurity centers are resolved and identified. Analyses of the experimental data were performed in order to determine the characteristic parameters of the extrinsic and intrinsic defects. The energies and capturing cross section of deep traps were obtained by using the heating rate method. The observed changes in the Thermally Stimulated Depolarization Currents (TSDC) near the phase transition points in TlInS{sub 2}:La ferroelectric-semiconductor are interpreted as a result of self-polarization of the crystal due to the internal electric field caused by charged defects. Themore » TSDC spectra show the depolarization peaks, which are attributed to defects of dipolar origin. These peaks provide important information on the defect structure and localized energy states in TlInS{sub 2}:La. Thermal treatments of TlInS{sub 2}:La under an external electric field, which was applied at different temperatures, allowed us to identify a peak in TSDC which was originated from La-dopant. It was established that deep energy level trap BTE43, which are active at low temperature (T ≤ 156 K) and have activation energy 0.29 eV and the capture cross section 2.2 × 10{sup −14} cm{sup 2}, corresponds to the La dopant. According to the PICTS results, the deep level trap center B5 is activated in the temperature region of incommensurate (IC) phases of TlInS{sub 2}:La, having the giant static dielectric constant due to the structural disorders. From the PICTS simulation results for B5, native deep level trap having an activation energy of 0.3 eV and the capture cross section of 1.8 × 10{sup −16} cm{sup 2} were established. A substantial amount of residual space charges is trapped by the deep level localized energy states of B5 in IC-phase. While the external electric field is applied, permanent dipoles, which are originated from the charged B5 deep level defects, are aligned in the direction of the applied electric field and the equilibrium polarization can be reached in a relatively short time. When the polarization field is maintained, while cooling the temperature of sample to a sufficiently low degrees, the relaxation times of the aligned dipoles drastically increases. Practically, frozen internal electric field or electrets states remain inside the TlInS{sub 2}:La when the applied bias field is switched off. The influence of deep level defects on TSDC spectra of TlInS{sub 2}:La has been revealed for the first time.« less
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Parallel seed-based approach to multiple protein structure similarities detection
Chapuis, Guillaume; Le Boudic-Jamin, Mathilde; Andonov, Rumen; ...
2015-01-01
Finding similarities between protein structures is a crucial task in molecular biology. Most of the existing tools require proteins to be aligned in order-preserving way and only find single alignments even when multiple similar regions exist. We propose a new seed-based approach that discovers multiple pairs of similar regions. Its computational complexity is polynomial and it comes with a quality guarantee—the returned alignments have both root mean squared deviations (coordinate-based as well as internal-distances based) lower than a given threshold, if such exist. We do not require the alignments to be order preserving (i.e., we consider nonsequential alignments), which makesmore » our algorithm suitable for detecting similar domains when comparing multidomain proteins as well as to detect structural repetitions within a single protein. Because the search space for nonsequential alignments is much larger than for sequential ones, the computational burden is addressed by extensive use of parallel computing techniques: a coarse-grain level parallelism making use of available CPU cores for computation and a fine-grain level parallelism exploiting bit-level concurrency as well as vector instructions.« less
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Low-energy ion distribution functions on a magnetically quiet day at geostationary altitude /L = 7/
NASA Technical Reports Server (NTRS)
Singh, N.; Raitt, W. J.; Yasuhara, F.
1982-01-01
Ion energy and pitch angle distribution functions are examined for a magnetically quiet day using averaged data from ATS 6. For both field-aligned and perpendicular fluxes, the populations have a mixture of characteristic energies, and the distribution functions can be fairly well approximated by Maxwellian distributions over three different energy bands in the range 3-600 eV. Pitch angle distributions varying with local time, and energy distributions are used to compute total ion density. Pitch angle scattering mechanisms responsible for the observed transformation of pitch angle distribution are examined, and it is found that a magnetic noise of a certain power spectral density belonging to the electromagnetic ion cyclotron mode near the ion cyclotron frequency can be effective in trapping the field aligned fluxes by pitch angle scattering.
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Indigenous Environmental Education: The Case of Renewable Energy Projects
ERIC Educational Resources Information Center
Lowan-Trudeau, Gregory
2017-01-01
This article presents insights from an inquiry into renewable energy development by Indigenous communities across Canada. The focus is on Indigenous leadership in developing renewable energy projects that align with traditional ecological philosophies while also providing increased economic and energy security, sovereignty, and educational…
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A distributed system for fast alignment of next-generation sequencing data.
Srimani, Jaydeep K; Wu, Po-Yen; Phan, John H; Wang, May D
2010-12-01
We developed a scalable distributed computing system using the Berkeley Open Interface for Network Computing (BOINC) to align next-generation sequencing (NGS) data quickly and accurately. NGS technology is emerging as a promising platform for gene expression analysis due to its high sensitivity compared to traditional genomic microarray technology. However, despite the benefits, NGS datasets can be prohibitively large, requiring significant computing resources to obtain sequence alignment results. Moreover, as the data and alignment algorithms become more prevalent, it will become necessary to examine the effect of the multitude of alignment parameters on various NGS systems. We validate the distributed software system by (1) computing simple timing results to show the speed-up gained by using multiple computers, (2) optimizing alignment parameters using simulated NGS data, and (3) computing NGS expression levels for a single biological sample using optimal parameters and comparing these expression levels to that of a microarray sample. Results indicate that the distributed alignment system achieves approximately a linear speed-up and correctly distributes sequence data to and gathers alignment results from multiple compute clients.
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Bending and Torsion Load Alleviator With Automatic Reset
NASA Technical Reports Server (NTRS)
delaFuente, Horacio M. (Inventor); Eubanks, Michael C. (Inventor); Dao, Anthony X. (Inventor)
1996-01-01
A force transmitting load alleviator apparatus and method are provided for rotatably and pivotally driving a member to be protected against overload torsional and bending (moment) forces. The load alleviator includes at least one bias spring to resiliently bias cam followers and cam surfaces together and to maintain them in locked engagement unless a predetermined load is exceeded whereupon a center housing is pivotal or rotational with respect to a crown assembly. This pivotal and rotational movement results in frictional dissipation of the overload force by an energy dissipator. The energy dissipator can be provided to dissipate substantially more energy from the overload force than from the bias force that automatically resets the center housing and crown assembly to the normally fixed centered alignment. The torsional and bending (moment) overload levels can designed independently of each other.
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Lee, J; Rovira, P I; An, I; Collins, R W
2001-08-01
Biplate compensators made from MgF2 are being used increasingly in rotating-element single-channel and multichannel ellipsometers. For the measurement of accurate ellipsometric spectra, the compensator must be carefully (i) aligned internally to ensure that the fast axes of the two plates are perpendicular and (ii) calibrated to determine the phase retardance delta versus photon energy E. We present alignment and calibration procedures for multichannel ellipsometer configurations with special attention directed to the precision, accuracy, and reproducibility in the determination of delta (E). Run-to-run variations in external compensator alignment, i.e., alignment with respect to the incident beam, can lead to irreproducibilities in delta of approximately 0.2 degrees . Errors in the ellipsometric measurement of a sample can be minimized by calibrating with an external compensator alignment that matches as closely as possible that used in the measurement.
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Disentangling dark energy and cosmic tests of gravity from weak lensing systematics
NASA Astrophysics Data System (ADS)
Laszlo, Istvan; Bean, Rachel; Kirk, Donnacha; Bridle, Sarah
2012-06-01
We consider the impact of key astrophysical and measurement systematics on constraints on dark energy and modifications to gravity on cosmic scales. We focus on upcoming photometric ‘stage III’ and ‘stage IV’ large-scale structure surveys such as the Dark Energy Survey (DES), the Subaru Measurement of Images and Redshifts survey, the Euclid survey, the Large Synoptic Survey Telescope (LSST) and Wide Field Infra-Red Space Telescope (WFIRST). We illustrate the different redshift dependencies of gravity modifications compared to intrinsic alignments, the main astrophysical systematic. The way in which systematic uncertainties, such as galaxy bias and intrinsic alignments, are modelled can change dark energy equation-of-state parameter and modified gravity figures of merit by a factor of 4. The inclusion of cross-correlations of cosmic shear and galaxy position measurements helps reduce the loss of constraining power from the lensing shear surveys. When forecasts for Planck cosmic microwave background and stage IV surveys are combined, constraints on the dark energy equation-of-state parameter and modified gravity model are recovered, relative to those from shear data with no systematic uncertainties, provided fewer than 36 free parameters in total are used to describe the galaxy bias and intrinsic alignment models as a function of scale and redshift. While some uncertainty in the intrinsic alignment (IA) model can be tolerated, it is going to be important to be able to parametrize IAs well in order to realize the full potential of upcoming surveys. To facilitate future investigations, we also provide a fitting function for the matter power spectrum arising from the phenomenological modified gravity model we consider.
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Quasiparticle Level Alignment for Photocatalytic Interfaces.
Migani, Annapaoala; Mowbray, Duncan J; Zhao, Jin; Petek, Hrvoje; Rubio, Angel
2014-05-13
Electronic level alignment at the interface between an adsorbed molecular layer and a semiconducting substrate determines the activity and efficiency of many photocatalytic materials. Standard density functional theory (DFT)-based methods have proven unable to provide a quantitative description of this level alignment. This requires a proper treatment of the anisotropic screening, necessitating the use of quasiparticle (QP) techniques. However, the computational complexity of QP algorithms has meant a quantitative description of interfacial levels has remained elusive. We provide a systematic study of a prototypical interface, bare and methanol-covered rutile TiO2(110) surfaces, to determine the type of many-body theory required to obtain an accurate description of the level alignment. This is accomplished via a direct comparison with metastable impact electron spectroscopy (MIES), ultraviolet photoelectron spectroscopy (UPS), and two-photon photoemission (2PP) spectroscopy. We consider GGA DFT, hybrid DFT, and G0W0, scQPGW1, scQPGW0, and scQPGW QP calculations. Our results demonstrate that G0W0, or our recently introduced scQPGW1 approach, are required to obtain the correct alignment of both the highest occupied and lowest unoccupied interfacial molecular levels (HOMO/LUMO). These calculations set a new standard in the interpretation of electronic structure probe experiments of complex organic molecule/semiconductor interfaces.
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NASA Astrophysics Data System (ADS)
Ohta, Masamichi; Itaya, Shunsuke; Ozawa, Shintaro; Binti, M. Azmi; Dianah, Nada; Fujieda, Ichiro
2016-09-01
One can convert a Luminescent Solar Concentrator (LSC) to an energy-harvesting display by scanning a laser beam on it. By incorporating a guest-host system of liquid crystal (LC) and dye materials in an LSC, the power of photoluminescence (PL) utilized for either display or energy-harvesting can be adjusted to the changes in ambient lighting conditions. We have measured basic characteristics of an LC/dye cell with twisted-nematic (TN) alignment. These are absorption of the laser light, PL radiation pattern, contrast of luminance, spreading of the PL generated by a narrow laser beam, and their dependencies on the bias. The results are similar to those of the LC/dye cell with antiparallel (AP) alignment with the following exceptions. First, absorption by the TN cell depends on the bias for both polarization components of the excitation light, while the AP cell exhibits a bias dependency only for the component polarized along the alignment direction. Second, the PL from the TN cell is mostly polarized along the alignment direction on the exit side of the cell while the PL from the AP cell is mostly polarized along its alignment direction. These observations can be attributed to the fact that the polarization plane of a linearly polarized light rotates as it propagated the TN-LC layer. For both AP and TN cells, low-intensity PL is observed from the whole cell surfaces. This can degrade the contrast of a displayed image. Bias application to the cell suppresses this effect.
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Aligning the magnetic field of a linear induction accelerator with a low-energy electron beam
DOE Office of Scientific and Technical Information (OSTI.GOV)
Clark, J.C.; Deadrick, F.J.; Kallman, J.S.
1989-03-10
The Experimental Test Accelerator II (ETA-II) linear induction accelerator at Lawrence Livermore National Laboratory uses a solenoid magnet in each acceleration cell to focus and transport an electron beam over the length of the accelerator. To control growth of the corkscrew mode the magnetic field must be precisely aligned over the full length of the accelerate. Concentric with each solenoid magnet is sine/cosmic-wound correction coil to steer the beam and correct field errors. A low-energy electron probe traces the central flux line through the accelerator referenced to a mechanical axis that is defined by a copropagating laser beam. Correction coilsmore » are activated to force the central flux line to cross the mechanical axis at the end of each acceleration cell. The ratios of correction coil currents determined by the low-energy electron probe are then kept fixed to correct for field errors during normal operation with an accelerated beam. We describe the construction of the low-energy electron probe and report the results of experiments we conducted to measure magnetic alignment with and without the correction coils activated. 5 refs., 3 figs.« less
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Roth, Friedrich; Herzig, Melanie; Knupfer, Martin
2015-11-14
The electronic properties of co-evaporated mixtures (blends) of manganese phthalocyanine and the fullerene C{sub 60} (MnPc:C{sub 60}) have been studied as a function of the concentration of the two constituents using two supplementary electron spectroscopic methods, photoemission spectroscopy (PES) and electron energy-loss spectroscopy (EELS) in transmission. Our PES measurements provide a detailed picture of the electronic structure measured with different excitation energies as well as different mixing ratios between MnPc and C{sub 60}. Besides a relative energy shift, the occupied electronic states of the two materials remain essentially unchanged. The observed energy level alignment is different compared to that ofmore » the related CuPc:C{sub 60} bulk heterojunction. Moreover, the results from our EELS investigations show that, despite the rather small interface interaction, the MnPc related electronic excitation spectrum changes significantly by admixing C{sub 60} to MnPc thin films.« less
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Chronobiology, endocrinology, and energy- and food-reward homeostasis.
Gonnissen, H K J; Hulshof, T; Westerterp-Plantenga, M S
2013-05-01
Energy- and food-reward homeostasis is the essential component for maintaining energy balance and its disruption may lead to metabolic disorders, including obesity and diabetes. Circadian alignment, quality sleep and sleep architecture in relation to energy- and food-reward homeostasis are crucial. A reduced sleep duration, quality sleep and rapid-eye movement sleep affect substrate oxidation, leptin and ghrelin concentrations, sleeping metabolic rate, appetite, food reward, hypothalamic-pituitary-adrenal (HPA)-axis activity, and gut-peptide concentrations, enhancing a positive energy balance. Circadian misalignment affects sleep architecture and the glucose-insulin metabolism, substrate oxidation, homeostasis model assessment of insulin resistance (HOMA-IR) index, leptin concentrations and HPA-axis activity. Mood disorders such as depression occur; reduced dopaminergic neuronal signaling shows decreased food reward. A good sleep hygiene, together with circadian alignment of food intake, a regular meal frequency, and attention for protein intake or diets, contributes in curing sleep abnormalities and overweight/obesity features by preventing overeating; normalizing substrate oxidation, stress, insulin and glucose metabolism including HOMA-IR index, and leptin, GLP-1 concentrations, lipid metabolism, appetite, energy expenditure and substrate oxidation; and normalizing food reward. Synchrony between circadian and metabolic processes including meal patterns plays an important role in the regulation of energy balance and body-weight control. Additive effects of circadian alignment including meal patterns, sleep restoration, and protein diets in the treatment of overweight and obesity are suggested. © 2013 The Authors. obesity reviews © 2013 International Association for the Study of Obesity.
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Study of an orbiting tethered dumbbell system having positive orbital energy
NASA Technical Reports Server (NTRS)
Arnold, David A.
1988-01-01
For very long tethered systems the sum of the kinetic and potential energy can be positive. The system remains in a circular orbit as long as the masses remain vertically aligned. The system is unstable without constant control of the alignment. If the upper mass rotates forward in the direction of the orbital motion, the system escapes out of orbit. If the upper mass rotates backward, the system falls out of orbit and the lower mass impacts the body around which the system is orbiting.
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Double sided grating fabrication for high energy X-ray phase contrast imaging
Hollowell, Andrew E.; Arrington, Christian L.; Finnegan, Patrick; ...
2018-04-19
State of the art grating fabrication currently limits the maximum source energy that can be used in lab based x-ray phase contrast imaging (XPCI) systems. In order to move to higher source energies, and image high density materials or image through encapsulating barriers, new grating fabrication methods are needed. In this work we have analyzed a new modality for grating fabrication that involves precision alignment of etched gratings on both sides of a substrate, effectively doubling the thickness of the grating. Furthermore, we have achieved a front-to-backside feature alignment accuracy of 0.5 µm demonstrating a methodology that can be appliedmore » to any grating fabrication approach extending the attainable aspect ratios allowing higher energy lab based XPCI systems.« less
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Double sided grating fabrication for high energy X-ray phase contrast imaging
DOE Office of Scientific and Technical Information (OSTI.GOV)
Hollowell, Andrew E.; Arrington, Christian L.; Finnegan, Patrick
State of the art grating fabrication currently limits the maximum source energy that can be used in lab based x-ray phase contrast imaging (XPCI) systems. In order to move to higher source energies, and image high density materials or image through encapsulating barriers, new grating fabrication methods are needed. In this work we have analyzed a new modality for grating fabrication that involves precision alignment of etched gratings on both sides of a substrate, effectively doubling the thickness of the grating. Furthermore, we have achieved a front-to-backside feature alignment accuracy of 0.5 µm demonstrating a methodology that can be appliedmore » to any grating fabrication approach extending the attainable aspect ratios allowing higher energy lab based XPCI systems.« less
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Charge injection and transport in regioregular poly(3-hexylthiophene)-based field-effect transistors
NASA Astrophysics Data System (ADS)
Singh, Kumar Abhishek
Organic (semi)conductors are poised as never before to transform the electronics industry towards unprecedented versatility. In this thesis, we have taken an experimental approach to address the effect of nanostructure and the energy-level alignment at the metal/polymer interface on charge injection and transport in regioregular poly(3-hexylthiophene) (rr-P3HT) based field-effect transistors (FETs). We found that the mobility and contact resistance in rr-P3HT based FETs show an inverse relationship, and that both properties were affected by the nanostructure of the polymer proving that that charge injection, in addition to charge transport, is significantly affected by the bulk-transport properties of rr-P3HT. Thereafter we successfully recessed the contacts into the SiO 2 dielectric to minimize the effect of the step between the metal contacts and the dielectric on the polymer nanomorphology. The planarization of the devices resulted in a dramatic improvement of the nanomorphology of rr-P3HT reflected as an improvement in charge injection as evident from the decrease in contact resistance values. Gold contacts were also modified by treating them with self-assembled monolayers (SAMs) of aromatic thiols. Electron-poor (electron-rich) SAMs resulted in an increase (decrease) in the Au work function because of the electron-withdrawing (-donating) tendency of the polar molecules. The change in metal work-function by SAM modification also resulted in a modulation of the contact resistance. While there was a clear effect on charge injection upon modification of the contacts, either by SAMs or planarization, the mobility values improved only in the short-channel devices indicating that at longer channels the OFETs are channel-limited because of grain-boundary limited charge transport. Photoemission spectroscopy was also conducted to investigate the energy level alignment at bottom-contact (polymer-on-metal) and top-contact (metal-on-polymer) geometries for high work function metals (Au, Pt) and rr-P3HT. The Fermi energy level was found to be pinned at the polaronic energy level within the band gap of rr-P3HT resulting in barrier-less interfaces for charge injection. Photoemission spectroscopy studies of the metal-on-polymer configuration also provided insight into the chemical structure of the metal/polymer interface. Platinum was found to react with sulfur from the thiophene ring whereas Au was found to be relatively unreactive.
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Elliptically polarizing adjustable phase insertion device
Carr, R.
1995-01-17
An insertion device for extracting polarized electromagnetic energy from a beam of particles is disclosed. The insertion device includes four linear arrays of magnets which are aligned with the particle beam. The magnetic field strength to which the particles are subjected is adjusted by altering the relative alignment of the arrays in a direction parallel to that of the particle beam. Both the energy and polarization of the extracted energy may be varied by moving the relevant arrays parallel to the beam direction. The present invention requires a substantially simpler and more economical superstructure than insertion devices in which the magnetic field strength is altered by changing the gap between arrays of magnets. 3 figures.
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The biomechanical consequences of rod reduction on pedicle screws: should it be avoided?
Paik, Haines; Kang, Daniel G; Lehman, Ronald A; Gaume, Rachel E; Ambati, Divya V; Dmitriev, Anton E
2013-11-01
Rod contouring is frequently required to allow for appropriate alignment of pedicle screw-rod constructs. When residual mismatch is still present, a rod persuasion device is often used to achieve further rod reduction. Despite its popularity and widespread use, the biomechanical consequences of this technique have not been evaluated. To evaluate the biomechanical fixation strength of pedicle screws after attempted reduction of a rod-pedicle screw mismatch using a rod persuasion device. Fifteen 3-level, human cadaveric thoracic specimens were prepared and scanned for bone mineral density. Osteoporotic (n=6) and normal (n=9) specimens were instrumented with 5.0-mm-diameter pedicle screws; for each pair of comparison level tested, the bilateral screws were equal in length, and the screw length was determined by the thoracic level and size of the vertebra (35 to 45 mm). Titanium 5.5-mm rods were contoured and secured to the pedicle screws at the proximal and distal levels. For the middle segment, the rod on the right side was intentionally contoured to create a 5-mm residual gap between the inner bushing of the pedicle screw and the rod. A rod persuasion device was then used to engage the setscrew. The left side served as a control with perfect screw/rod alignment. After 30 minutes, constructs were disassembled and vertebrae individually potted. The implants were pulled in-line with the screw axis with peak pullout strength (POS) measured in Newton (N). For the proximal and distal segments, pedicle screws on the right side were taken out and reinserted through the same trajectory to simulate screw depth adjustment as an alternative to rod reduction. Pedicle screws reduced to the rod generated a 48% lower mean POS (495±379 N) relative to the controls (954±237 N) (p<.05) and significantly decreased work energy to failure (p<.05). Nearly half (n=7) of the pedicle screws had failed during the reduction attempt with visible pullout of the screw. After reduction, decreased POS was observed in both normal (p<.05) and osteoporotic (p<.05) bone. Back out and reinsertion of the screw resulted in no significant difference in mean POS, stiffness, and work energy to failure (p>.05). In circumstances where a rod is not fully seated within the pedicle screw, the use of a rod persuasion device decreases the overall POS and work energy to failure of the screw or results in outright failure. Further rod contouring or correction of pedicle screw depth of insertion may be warranted to allow for appropriate alignment of the longitudinal rods. Published by Elsevier Inc.
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Photoelectron spectroscopic studies of ultra-thin CuPc layers on a Si(111)-(√3 × √3)R30°-B surface
NASA Astrophysics Data System (ADS)
Menzli, S.; Laribi, A.; Mrezguia, H.; Arbi, I.; Akremi, A.; Chefi, C.; Chérioux, F.; Palmino, F.
2016-12-01
The adsorption of copper phthalocyanine (CuPc) molecules on Si(111)-(√3 × √3)R30°-B surface is investigated at room temperature under ultra-high vacuum. Crystallographic, chemical and electronic properties of the interface are investigated by low energy electron diffraction (LEED), ultraviolet and X-ray photoemission spectroscopies (UPS, XPS) and X-ray photoemission diffraction (XPD). LEED and XPD results shed light on the growth mechanism of CuPc on this substrate. At one monolayer coverage the growth mode was characterized by the formation of crystalline 3D nanoislands. The molecular packing deduced from this study appears very close to the one of the bulk CuPc α phase. The 3D islands are formed by molecules aligned in a standing manner. XPS core level spectra of the substrate reveal that there is no discernible chemical interaction between molecules and substrate. However there is charge transfer from molecules to the substrate. During the growth, the work function (WF) was found to decrease from 4.50 eV for the clean substrate to 3.70 eV for the highest coverage (30 monolayers). Within a thickness of two monolayers deposition, an interface dipole of 0.50 eV was found. A substrate band bending of 0.25 eV was deduced over all the range of exposure. UPS spectra indicate the existence of a band bending of the highest occupied molecular orbital (HOMO) of 0.30 eV. The changes in the work function, in the Fermi level position and in the onset of the molecular HOMO state have been used to determine the energy level alignment at the interface.
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Kassen, Aaron G.; White, Emma M. H.; Tang, Wei
We present economic uncertainty in the rare earth (RE) permanent magnet marketplace, as well as in an expanding electric drive vehicle market that favors permanent magnet alternating current synchronous drive motors, motivated renewed research in RE-free permanent magnets like “alnico,” an Al-Ni-Co-Fe alloy. Thus, high-pressure, gas-atomized isotropic type-8H pre-alloyed alnico powder was compression molded with a clean burn-out binder to near-final shape and sintered to density >99% of cast alnico 8 (full density of 7.3 g/cm 3). To produce aligned sintered alnico magnets for improved energy product and magnetic remanence, uniaxial stress was attempted to promote controlled grain growth, avoidingmore » directional solidification that provides alignment in alnico 9. Lastly, successful development of solid-state powder processing may enable anisotropically aligned alnico magnets with enhanced energy density to be mass-produced.« less
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Trump's policy may undermine pro-growth intentions
NASA Astrophysics Data System (ADS)
Giberson, Michael
2016-10-01
In terms of energy policy, the Trump presidential campaign is largely aligned with mainstream Republican positions, evoking independence and deregulation. However, Trump's rhetoric and personality might inject uncertainties into long-term energy policies, increasing the risk inherent in energy related businesses.
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Systematic effects on dark energy from 3D weak shear
NASA Astrophysics Data System (ADS)
Kitching, T. D.; Taylor, A. N.; Heavens, A. F.
2008-09-01
We present an investigation into the potential effect of systematics inherent in multiband wide-field surveys on the dark energy equation-of-state determination for two 3D weak lensing methods. The weak lensing methods are a geometric shear-ratio method and 3D cosmic shear. The analysis here uses an extension of the Fisher matrix framework to include jointly photometric redshift systematics, shear distortion systematics and intrinsic alignments. Using analytic parametrizations of these three primary systematic effects allows an isolation of systematic parameters of particular importance. We show that assuming systematic parameters are fixed, but possibly biased, results in potentially large biases in dark energy parameters. We quantify any potential bias by defining a Bias Figure of Merit. By marginalizing over extra systematic parameters, such biases are negated at the expense of an increase in the cosmological parameter errors. We show the effect on the dark energy Figure of Merit of marginalizing over each systematic parameter individually. We also show the overall reduction in the Figure of Merit due to all three types of systematic effects. Based on some assumption of the likely level of systematic errors, we find that the largest effect on the Figure of Merit comes from uncertainty in the photometric redshift systematic parameters. These can reduce the Figure of Merit by up to a factor of 2 to 4 in both 3D weak lensing methods, if no informative prior on the systematic parameters is applied. Shear distortion systematics have a smaller overall effect. Intrinsic alignment effects can reduce the Figure of Merit by up to a further factor of 2. This, however, is a worst-case scenario, within the assumptions of the parametrizations used. By including prior information on systematic parameters, the Figure of Merit can be recovered to a large extent, and combined constraints from 3D cosmic shear and shear ratio are robust to systematics. We conclude that, as a rule of thumb, given a realistic current understanding of intrinsic alignments and photometric redshifts, then including all three primary systematic effects reduces the Figure of Merit by at most a factor of 2.
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Interfaces of electrical contacts in organic semiconductor devices
NASA Astrophysics Data System (ADS)
Demirkan, Korhan
Progress in organic semiconductor devices relies on better understanding of interfaces as well as material development. The engineering of interfaces that exhibit low resistance, low operating voltage and long-term stability to minimize device degradation is one of the crucial requirements. Photoelectron spectroscopy is a powerful technique to study the metal-semiconductor interfaces, allowing: (i) elucidation of the energy levels of the semiconductor and the contacts that determine Schottky barrier height, (ii) inspection of electrical interactions (such as charge transfer, dipole formation, formation of induced density of states or formation of polaron/bi-polaron states) that effect the energy level alignment, (iii) determination of interfacial chemistry, and (iv) estimation of interface morphology. In this thesis, we have used photoelectron spectroscopy extensively for detailed analysis of the metal organic semiconductor interfaces. In this study, we demonstrate the use of photoelectron spectroscopy for construction of energy level diagrams and display some results related to chemical tailoring of materials for engineering interfaces with lowered Schottky barriers. Following our work on the energy level alignment of poly(p-phenyene vinylene) based organic semiconductors on various substrates [Au, indium tin oxide, Si (with native oxide) and Al (with native oxide)], we tested controlling the energy level alignment by using polar self assembled molecules (SAMs). Photoelectron spectroscopy showed that, by introducing SAMs on the Au surface, we successfully changed the effective work function of Au surface. We found that in this case, the change in the effective work function of the metal surface was not reflected as a shift in the energy levels of the organic semiconductor, as opposed to the results achieved with different substrate materials. To investigate the chemical interactions at the metal/organic interface, we studied the metallization of poly(2-methoxy-5,2'-ethyl-hexyloxy-phenylene vinylene) (MEH-PPV), polystyrene (PS) and ozone treated polystyrene (PS-O3) surfaces by thermal deposition of aluminum. Photoelectron spectroscopy showed the degree of chemical interaction between Al and each polymer, for MEH-PPV, the chemical interactions were mainly through the C-O present in the side chain of the polymer structure. The chemical interaction of Al with polystyrene was less significant, but it showed a dramatic increase after ozone treatment of the polystyrene surface (due to the formation of exposed oxygen sites). Formation of metal oxide and metal-organic compound is detected during the Al metallization of MEH-PPV and ozone-treated PS surfaces. Our results showed that the condensation of Al on polymer surfaces is highly dependent on surface reactivity. Enormous differences were observed for the condensation coefficient of Al on PS and PS-O3 surfaces. For the inert PS surface, results showed that Al atoms poorly wet the polymer surface and form distributed clusters at the surface. Results on reactive polymer surfaces suggest morphology reminiscent of a Stranski-Krastanov-type growth and high contact area. Many studies have shown that the insertion of a thin interlayer of the oxide or fluoride of alkali or alkaline metals between the low work function electrode and the organic semiconductor layers dramatically lowers the onset voltage and increases the efficiency compared to identical devices without the insulating layer. Various modes have been suggested for the mechanism of device performance enhancement. We have investigated the chemical and electrical interaction of (i) LiF with MEH-PPV, (ii) Al with MEH-PPV in the presence of a thin LiF layer at the interface, and finally (iii) the interaction of Al with LiF. AFM and XPS data showed that LiF forms island on the surface. Our data in agreement with various existing models suggested the (i) alteration in the electronic properties under applied bias, (ii) doping of the organic semiconductor, (iii) formation of metal alloy (Au-Li). In addition to the possible electrical modifications at the interface suggested previously, our data also suggest a change in the film growth on LiF modified surfaces.
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Multiple DNA and protein sequence alignment on a workstation and a supercomputer.
Tajima, K
1988-11-01
This paper describes a multiple alignment method using a workstation and supercomputer. The method is based on the alignment of a set of aligned sequences with the new sequence, and uses a recursive procedure of such alignment. The alignment is executed in a reasonable computation time on diverse levels from a workstation to a supercomputer, from the viewpoint of alignment results and computational speed by parallel processing. The application of the algorithm is illustrated by several examples of multiple alignment of 12 amino acid and DNA sequences of HIV (human immunodeficiency virus) env genes. Colour graphic programs on a workstation and parallel processing on a supercomputer are discussed.
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2013-01-01
The effects of different post-deposition annealing ambients (oxygen, argon, forming gas (95% N2 + 5% H2), and nitrogen) on radio frequency magnetron-sputtered yttrium oxide (Y2O3) films on n-type gallium nitride (GaN) substrate were studied in this work. X-ray photoelectron spectroscopy was utilized to extract the bandgap of Y2O3 and interfacial layer as well as establishing the energy band alignment of Y2O3/interfacial layer/GaN structure. Three different structures of energy band alignment were obtained, and the change of band alignment influenced leakage current density-electrical breakdown field characteristics of the samples subjected to different post-deposition annealing ambients. Of these investigated samples, ability of the sample annealed in O2 ambient to withstand the highest electric breakdown field (approximately 6.6 MV/cm) at 10−6 A/cm2 was related to the largest conduction band offset of interfacial layer/GaN (3.77 eV) and barrier height (3.72 eV). PMID:23360596
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Transformer coupling for transmitting direct current through a barrier
Brown, Ralph L.; Guilford, Richard P.; Stichman, John H.
1988-01-01
The transmission system for transmitting direct current from an energy source on one side of an electrical and mechanical barrier to a load on the other side of the barrier utilizes a transformer comprising a primary core on one side of the transformer and a secondary core on the other side of the transformer. The cores are magnetically coupled selectively by moving a magnetic ferrite coupler in and out of alignment with the poles of the cores. The direct current from the energy source is converted to a time varying current by an oscillating circuit, which oscillating circuit is optically coupled to a secondary winding on the secondary core to interrupt oscillations upon the voltage in the secondary winding exceeding a preselected level.
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Transformer coupling for transmitting direct current through a barrier
Brown, R.L.; Guilford, R.P.; Stichman, J.H.
1987-06-29
The transmission system for transmitting direct current from an energy source on one side of an electrical and mechanical barrier to a load on the other side of the barrier utilizes a transformer comprising a primary core on one side of the transformer and a secondary core on the other side of the transformer. The cores are magnetically coupled selectively by moving a magnetic ferrite coupler in and out of alignment with the poles of the cores. The direct current from the energy source is converted to a time varying current by an oscillating circuit, which oscillating circuit is optically coupled to a secondary winding on the secondary core to interrupt oscillations upon the voltage in the secondary winding exceeding a preselected level. 4 figs.
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The role of coral reef rugosity in dissipating wave energy and coastal protection
NASA Astrophysics Data System (ADS)
Harris, Daniel; Rovere, Alessio; Parravicini, Valeriano; Casella, Elisa
2016-04-01
Coral reefs are the most effective natural barrier in dissipating wave energy through breaking and bed friction. The attenuation of wave energy by coral reef flats is essential in the protection and stability of coral reef aligned coasts and reef islands. However, the effectiveness of wave energy dissipation by coral reefs may be diminished under future climate change scenarios with a potential reduction of coral reef rugosity due to increased stress environmental stress on corals. The physical roughness or rugosity of coral reefs is directly related to ecological diversity, reef health, and hydrodynamic roughness. However, the relationship between physical roughness and hydrodynamic roughness is not well understood despite the crucial role of bed friction in dissipating wave energy in coral reef aligned coasts. We examine the relationship between wave energy dissipation across a fringing reef in relation to the cross-reef ecological zonation and the benthic hydrodynamic roughness. Waves were measured by pressure transducers in a cross-reef transect on the reefs flats and post processed on a wave by wave basis to determine wave statistics such as significant wave height and wave period. Results from direct wave measurement were then used to calibrate a 1D wave dissipation model that incorporates dissipation functions due to bed friction and wave breaking. This model was used to assess the bed roughness required to produce the observed wave height dissipation during propagation from deep water and across the coral reef flats. Changes in wave dissipation was also examined under future scenarios of sea level rise and reduced bed roughness. Three dimensional models of the benthic reef structure were produced through structure-from-motion photogrammetry surveys. Reef rugosity was then determined from these surveys and related to the roughness results from the calibrated model. The results indicate that applying varying roughness coefficients as the benthic ecological assemblage changes produces the most accurate assessment of wave energy dissipation across the reef flat. However, the modelled results of bed roughness (e.g. 0.01 for the fore-reef slope) were different to the directly measured rugosity values (0.05 for the fore-reef slope) from three dimension structure-from-motion surveys. In spite of this, the modelled and directly measured values of roughness are similar considering the difficulties outlined in previous research when relating the coral reef structural complexity to a single value of hydrodynamic roughness. Bed roughness was shown to be a secondary factor behind wave breaking in dissipating wave energy. However, without bed friction waves could be an order of magnitude higher in the back-reef environment. Bed friction is also increasingly important in wave dissipation at higher sea levels as wave energy dissipation due to wave breaking is reduced at greater depths. This shows that maintaining a structurally diverse and healthy reef is crucial under future sea level rise scenarios in order to maintain the protection of coastal environments. These results also indicate that significant geomorphic change in coastal environments will occur due to reduced wave dissipation at higher sea levels unless reefs are capable of keeping up with forecasted sea level rise.
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Santhanagopalan, Sunand; Balram, Anirudh; Meng, Dennis Desheng
2013-03-26
It is commonly perceived that reduction-oxidation (redox) capacitors have to sacrifice power density to achieve higher energy density than carbon-based electric double layer capacitors. In this work, we report the synergetic advantages of combining the high crystallinity of hydrothermally synthesized α-MnO2 nanorods with alignment for high performance redox capacitors. Such an approach is enabled by high voltage electrophoretic deposition (HVEPD) technology which can obtain vertically aligned nanoforests with great process versatility. The scalable nanomanufacturing process is demonstrated by roll-printing an aligned forest of α-MnO2 nanorods on a large flexible substrate (1 inch by 1 foot). The electrodes show very high power density (340 kW/kg at an energy density of 4.7 Wh/kg) and excellent cyclability (over 92% capacitance retention over 2000 cycles). Pretreatment of the substrate and use of a conductive holding layer have also been shown to significantly reduce the contact resistance between the aligned nanoforests and the substrates. High areal specific capacitances of around 8500 μF/cm(2) have been obtained for each electrode with a two-electrode device configuration. Over 93% capacitance retention was observed when the cycling current densities were increased from 0.25 to 10 mA/cm(2), indicating high rate capabilities of the fabricated electrodes and resulting in the very high attainable power density. The high performance of the electrodes is attributed to the crystallographic structure, 1D morphology, aligned orientation, and low contact resistance.
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Nguyen, Ngoc N.; Nguyen, Anh V.; Dang, Liem X.
Sodium dodecyl sulfate (SDS) has been widely shown to strongly promote the formation of methane hydrate. Here we show that SDS displays an extraordinary inhibition effect on methane hydrate formation when the surfactant is used in sub-millimolar concentration (around 0.3 mM). We have also employed Sum Frequency Generation vibrational spectroscopy (SFG) and molecular dynamics simulation (MDS) to elucidate the molecular mechanism of this inhibition. The SFG and MDS results revealed a strong alignment of water molecules underneath surface adsorption of SDS in its sub-millimolar solution. Interestingly, both the alignment of water and the inhibition effect (in 0.3 mM SDS solution)more » went vanishing when an oppositely-charged surfactant (tetra-n-butylammonium bromide, TBAB) was suitably added to produce a mixed solution of 0.3 mM SDS and 3.6 mM TBAB. Combining structural and kinetic results, we pointed out that the alignment of water underneath surface adsorption of dodecyl sulfate (DS-) anions gave rise to the unexpected inhibition of methane hydration formation in sub-millimolar solution of SDS. The adoption of TBAB mitigated the SDS-induced electrostatic field at the solution’s surface and, therefore, weakened the alignment of interfacial water which, in turn, erased the inhibition effect. We discussed this finding using the concept of activation energy of the interfacial formation of gas hydrate. The main finding of this work is to reveal the interplay of interfacial water in governing gas hydrate formation which sheds light on a universal molecular-scale understanding of the influence of surfactants on gas hydrate formation. This work was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. The calculations were carried out using computer resources provided by the Office of Basic Energy Sciences.« less
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Jeng, Jun-Yuan; Chen, Kuo-Cheng; Chiang, Tsung-Yu; Lin, Pei-Ying; Tsai, Tzung-Da; Chang, Yun-Chorng; Guo, Tzung-Fang; Chen, Peter; Wen, Ten-Chin; Hsu, Yao-Jane
2014-06-25
This study successfully demonstrates the application of inorganic p-type nickel oxide (NiOx ) as electrode interlayer for the fabrication of NiOx /CH3 NH3 PbI3 perovskite/PCBM PHJ hybrid solar cells with a respectable solar-to-electrical PCE of 7.8%. The better energy level alignment and improved wetting of the NiOx electrode interlayer significantly enhance the overall photovoltaic performance. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
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Schmidt, Thomas H; Kandt, Christian
2012-10-22
At the beginning of each molecular dynamics membrane simulation stands the generation of a suitable starting structure which includes the working steps of aligning membrane and protein and seamlessly accommodating the protein in the membrane. Here we introduce two efficient and complementary methods based on pre-equilibrated membrane patches, automating these steps. Using a voxel-based cast of the coarse-grained protein, LAMBADA computes a hydrophilicity profile-derived scoring function based on which the optimal rotation and translation operations are determined to align protein and membrane. Employing an entirely geometrical approach, LAMBADA is independent from any precalculated data and aligns even large membrane proteins within minutes on a regular workstation. LAMBADA is the first tool performing the entire alignment process automatically while providing the user with the explicit 3D coordinates of the aligned protein and membrane. The second tool is an extension of the InflateGRO method addressing the shortcomings of its predecessor in a fully automated workflow. Determining the exact number of overlapping lipids based on the area occupied by the protein and restricting expansion, compression and energy minimization steps to a subset of relevant lipids through automatically calculated and system-optimized operation parameters, InflateGRO2 yields optimal lipid packing and reduces lipid vacuum exposure to a minimum preserving as much of the equilibrated membrane structure as possible. Applicable to atomistic and coarse grain structures in MARTINI format, InflateGRO2 offers high accuracy, fast performance, and increased application flexibility permitting the easy preparation of systems exhibiting heterogeneous lipid composition as well as embedding proteins into multiple membranes. Both tools can be used separately, in combination with other methods, or in tandem permitting a fully automated workflow while retaining a maximum level of usage control and flexibility. To assess the performance of both methods, we carried out test runs using 22 membrane proteins of different size and transmembrane structure.
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Aligning Plasma-Arc Welding Oscillations
NASA Technical Reports Server (NTRS)
Norris, Jeff; Fairley, Mike
1989-01-01
Tool aids in alignment of oscillator probe on variable-polarity plasma-arc welding torch. Probe magnetically pulls arc from side to side as it moves along joint. Tensile strength of joint depends on alignment of weld bead and on alignment of probe. Operator installs new tool on front of torch body, levels it with built-in bubble glass, inserts probe in slot on tool, and locks probe in place. Procedure faster and easier and resulting alignment more accurate and repeatable.
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Lim, Kyung-Geun; Kim, Hak-Beom; Jeong, Jaeki; Kim, Hobeom; Kim, Jin Young; Lee, Tae-Woo
2014-10-08
A self-organized hole extraction layer (SOHEL) with high work function (WF) is designed for energy level alignment with the ionization potential level of CH3 NH3 PbI3 . The SOHEL increases the built-in potential, photocurrent, and power conversion efficiency (PCE) of CH3 NH3 PbI3 perovskite solar cells. Thus, interface engineering of the positive electrode of solution-processed planar heterojunction solar cells using a high-WF SOHEL is a very effective way to achieve high device efficiency (PCE = 11.7% on glass). © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
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ERIC Educational Resources Information Center
Ryan, Timothy K.
2010-01-01
During the period from 1978 to 2009, more than 200 commercial airlines were forced to merge, cease operations, or file for bankruptcy protection. The purpose of this quantitative study is to evaluate the global commercial airline industry from an IT-business alignment perspective and correlate the alignment maturity level of each airline with…
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ERIC Educational Resources Information Center
Flowers, Claudia; Wakeman, Shawnee; Browder, Diane M.; Karvonen, Meagan
2009-01-01
This article describes an alignment procedure, called Links for Academic Learning (LAL), for examining the degree of alignment of alternate assessments based on alternate achievement standards (AA-AAS) to grade-level content standards and instruction. Although some of the alignment criteria are similar to those used in general education…
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Effects of interfacial alignments on the stability of graphene on Ru(0001) substrate
DOE Office of Scientific and Technical Information (OSTI.GOV)
Gao, Lei; Liu, Yanmin; Ma, Tianbao, E-mail: mtb@mail.tsinghua.edu.cn
2016-06-27
Structure and electronic properties of two-dimensional materials could be tuned by interfacial misfit or orientation angles. However, graphene grown on Ru(0001) substrate usually shows stable moiré superlattice with a periodicity of 3.0 nm indicating an aligned geometry. The reason for the absence of misaligned structure is still unknown. We have performed first-principles calculation to investigate the microstructure and morphology of graphene on Ru(0001) substrate in both aligned and misaligned geometries with rotation angles of 0°, 7.6°, and 23.4°, respectively. Our results indicate that both the graphene corrugation and moiré superlattice periodicity decrease as the rotation angle increases. Meanwhile the interaction energymore » between graphene and Ru(0001) substrate also becomes weakened with the rotation angle, as the decrease and discretization of intense charge transfer sites at the graphene/Ru interface, which is closely related to the interface stacking structure. Counterintuitively, the strain energy in graphene also increases anomalously with the rotation angle, which is attributed to the highly distorted local deformation of graphene due to the strong but discrete covalent bonding with Ru substrate. The simultaneous increase in both the interaction energy and strain energy in graphene/Ru(0001) heterostructure with rotation angle contributes to the preferred configuration in the aligned state.« less
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Artificial Photosystem I and II: Highly Selective solar fuels and tandem photocatalysis
NASA Astrophysics Data System (ADS)
Ding, Yuchen; Castellanos, Ignacio; Cerkovnik, Logan; Nagpal, Prashant
2014-03-01
Artificial photosynthesis, or generation of solar fuels from CO2/H2O, can provide an important alternative for rising CO2 emission and renewable energy generation. In our recent work, composite photocatalysts (CPCs) made from widebandgap nanotubes and different QDs were used to mimic Photosystem II (PS680) and I (PS700), respectively. By tuning the redox potentials using the size, composition and energy band alignment of QDs, we demonstrate highly selective (>90%) and efficient production of ethane, ethanol and acetaldehyde as solar fuels with different wavelengths of light. We also show that this selectivity is a result of precise energy band alignments (using cationic/anionic doping of nanotubes, QD size etc.), confirmed using measurements of electronic density of states, and alignment of higher redox potentials with hot-carriers can also lead to hot-carrier photocatalysis. This wavelength-selective CPCs can have important implications for inexpensive production of solar fuels including alkanes, alcohols, aldehydes and hydrogen, and making tandem structures (red, green, blue) with three CPCs, allowing almost full visible spectrum (410 ~ 730nm) utilization with different fuels produced simultaneously.
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NASA Astrophysics Data System (ADS)
Charity, R. J.; Brown, K. W.; Okołowicz, J.; Płoszajczak, M.; Elson, J. M.; Reviol, W.; Sobotka, L. G.; Buhro, W. W.; Chajecki, Z.; Lynch, W. G.; Manfredi, J.; Shane, R.; Showalter, R. H.; Tsang, M. B.; Weisshaar, D.; Winkelbauer, J. R.; Bedoor, S.; Wuosmaa, A. H.
2018-05-01
The sequential two-proton decay of the second excited state in 17Ne, produced by inelastic excitation at intermediate energy, is studied. This state is found to be highly spin aligned, providing another example of a recently discovered alignment mechanism. The fortuitous condition that the second decay step is slightly more energetic than the first, permits the lifetime of the one-proton daughter, the ground state of 16F, to be determined from the magnitude of the final-state interactions between the protons. This new method gave a result [Γ =20.6 (57 ) keV] consistent with that obtained by directly measuring the width of the state [Γ =21.3 (51 ) keV]. This width allows one to determine the continuum coupling constant in this mass region. Real-energy continuum-shell-model studies yield a satisfactory description of both spectra and widths of low-energy resonances in 16F and suggest an unusual large ratio of proton-proton to proton-neutron continuum couplings in the vicinity of the proton drip line.
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Improved measurements of RNA structure conservation with generalized centroid estimators.
Okada, Yohei; Saito, Yutaka; Sato, Kengo; Sakakibara, Yasubumi
2011-01-01
Identification of non-protein-coding RNAs (ncRNAs) in genomes is a crucial task for not only molecular cell biology but also bioinformatics. Secondary structures of ncRNAs are employed as a key feature of ncRNA analysis since biological functions of ncRNAs are deeply related to their secondary structures. Although the minimum free energy (MFE) structure of an RNA sequence is regarded as the most stable structure, MFE alone could not be an appropriate measure for identifying ncRNAs since the free energy is heavily biased by the nucleotide composition. Therefore, instead of MFE itself, several alternative measures for identifying ncRNAs have been proposed such as the structure conservation index (SCI) and the base pair distance (BPD), both of which employ MFE structures. However, these measurements are unfortunately not suitable for identifying ncRNAs in some cases including the genome-wide search and incur high false discovery rate. In this study, we propose improved measurements based on SCI and BPD, applying generalized centroid estimators to incorporate the robustness against low quality multiple alignments. Our experiments show that our proposed methods achieve higher accuracy than the original SCI and BPD for not only human-curated structural alignments but also low quality alignments produced by CLUSTAL W. Furthermore, the centroid-based SCI on CLUSTAL W alignments is more accurate than or comparable with that of the original SCI on structural alignments generated with RAF, a high quality structural aligner, for which twofold expensive computational time is required on average. We conclude that our methods are more suitable for genome-wide alignments which are of low quality from the point of view on secondary structures than the original SCI and BPD.
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NASA Technical Reports Server (NTRS)
Schriver, D.; Ashour-Abdalla, M.; Strangeway, R. J.; Richard, R. L.; Klezting, C.; Dotan, Y.; Wygant, J.
2003-01-01
The discrete aurora results when energized electrons bombard the Earth's atmosphere at high latitudes. This paper examines the physical processes that can cause field-aligned acceleration of plasma particles in the auroral region. A data and theoretical study has been carried out to examine the acceleration mechanisms that operate in the auroral zone and to identi@ the magnetospheric drivers of these acceleration mechanisms. The observations used in the study were collected by the Fast Auroral Snapshot (FAST) and Polar satellites when the two satellites were in approximate magnetic conjunction in the auroral region. During these events FAST was in the middle of the auroral zone and Polar was above the auroral zone in the near-Earth plasma sheet. Polar data were used to determine the conditions in the magnetotail at the time field-aligned acceleration was measured by FAST in the auroral zone. For each of the magnetotail drivers identified in the data study, the physics of field-aligned acceleration in the auroral region was examined using existing theoretical efforts and/or a long-system particle in cell simulation to model the magnetically connected region between the two satellites. Results from the study indicate that there are three main drivers of auroral acceleration: (1) field-aligned currents that lead to quasistatic parallel potential drops (parallel electric fields), (2) earthward flow of high-energy plasma beams from the magnetotail into the auroral zone that lead to quasistatic parallel potential drops, and (3) large-amplitude Alfven waves that propagate into the auroral region from the magnetotail. The events examined thus far confm the previously established invariant latitudinal dependence of the drivers and show a strong dependence on magnetic activity. Alfven waves tend to occur primarily at the poleward edge of the auroral region during more magnetically active times and are correlated with intense electron precipitation. At lower latitudes away from the poleward edge of the auroral zone is the primary field-aligned current region which results in the classical field- aligned acceleration associated with the auroral zone (electrons earthward and ion beams tailward). During times of high magnetic activity, high-energy ion beams originating from the magnetotail are observed within, and overlapping, the regions of primary and return field-aligned current. Along the field lines where the high-energy magnetotail ion beams are located, field-aligned acceleration can occur in the auroral zone leading to precipitating electrons and upwelling ionospheric ion beams. Field-aligned currents are present during both quiet and active times, while the Alfven waves and magnetotail ion beams were observed only during more magnetically active events.
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Gate-controlled conductance switching in DNA
Xiang, Limin; Palma, Julio L.; Li, Yueqi; Mujica, Vladimiro; Ratner, Mark A.; Tao, Nongjian
2017-01-01
Extensive evidence has shown that long-range charge transport can occur along double helical DNA, but active control (switching) of single-DNA conductance with an external field has not yet been demonstrated. Here we demonstrate conductance switching in DNA by replacing a DNA base with a redox group. By applying an electrochemical (EC) gate voltage to the molecule, we switch the redox group between the oxidized and reduced states, leading to reversible switching of the DNA conductance between two discrete levels. We further show that monitoring the individual conductance switching allows the study of redox reaction kinetics and thermodynamics at single molecular level using DNA as a probe. Our theoretical calculations suggest that the switch is due to the change in the energy level alignment of the redox states relative to the Fermi level of the electrodes. PMID:28218275
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Matsugaki, Aira; Isobe, Yoshihiro; Saku, Taro; Nakano, Takayoshi
2015-02-01
Bone tissue has a specific anisotropic morphology derived from collagen fiber alignment and the related apatite crystal orientation as a bone quality index. However, the precise mechanism of cellular regulation of the crystallographic orientation of apatite has not been clarified. In this study, anisotropic construction of cell-produced mineralized matrix in vitro was established by initiating organized cellular alignment and subsequent oriented bone-like matrix (collagen/apatite) production. The oriented collagen substrates with three anisotropic levels were prepared by a hydrodynamic method. Primary osteoblasts were cultured on the fabricated substrates until mineralized matrix formation is confirmed. Osteoblast alignment was successfully regulated by the level of substrate collagen orientation, with preferential alignment along the direction of the collagen fibers. Notably, both fibrous orientation of newly synthesized collagen matrix and c-axis of produced apatite crystals showed preferential orientation along the cell direction. Because the degree of anisotropy of the deposited apatite crystals showed dependency on the directional distribution of osteoblasts cultured on the oriented collagen substrates, the cell orientation determines the crystallographic anisotropy of produced apatite crystals. To the best of our knowledge, this is the first report demonstrating that bone tissue anisotropy, even the alignment of apatite crystals, is controllable by varying the degree of osteoblast alignment via regulating the level of substrate orientation. © 2014 Wiley Periodicals, Inc.
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Alignment-independent technique for 3D QSAR analysis
NASA Astrophysics Data System (ADS)
Wilkes, Jon G.; Stoyanova-Slavova, Iva B.; Buzatu, Dan A.
2016-04-01
Molecular biochemistry is controlled by 3D phenomena but structure-activity models based on 3D descriptors are infrequently used for large data sets because of the computational overhead for determining molecular conformations. A diverse dataset of 146 androgen receptor binders was used to investigate how different methods for defining molecular conformations affect the performance of 3D-quantitative spectral data activity relationship models. Molecular conformations tested: (1) global minimum of molecules' potential energy surface; (2) alignment-to-templates using equal electronic and steric force field contributions; (3) alignment using contributions "Best-for-Each" template; (4) non-energy optimized, non-aligned (2D > 3D). Aggregate predictions from models were compared. Highest average coefficients of determination ranged from R Test 2 = 0.56 to 0.61. The best model using 2D > 3D (imported directly from ChemSpider) produced R Test 2 = 0.61. It was superior to energy-minimized and conformation-aligned models and was achieved in only 3-7 % of the time required using the other conformation strategies. Predictions averaged from models built on different conformations achieved a consensus R Test 2 = 0.65. The best 2D > 3D model was analyzed for underlying structure-activity relationships. For the compound strongest binding to the androgen receptor, 10 substructural features contributing to binding were flagged. Utility of 2D > 3D was compared for two other activity endpoints, each modeling a medium sized data set. Results suggested that large scale, accurate predictions using 2D > 3D SDAR descriptors may be produced for interactions involving endocrine system nuclear receptors and other data sets in which strongest activities are produced by fairly inflexible substrates.
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NASA Astrophysics Data System (ADS)
Hollinger, R. C.; Bargsten, C.; Shlyaptsev, V. N.; Kaymak, V.; Pukhov, A.; Capeluto, M. G.; Wang, Y.; Wang, S.; Rockwood, A.; Curtis, A.; Rocca, J. J.
2016-10-01
Recent experiments at Colorado State University have shown that the effective trapping of clean, Joule-level fs laser pulses of relativistic intensity in arrays of high aspect ratio aligned nanowire creates multi-kev, near solid density, large scale (>4um deep) plasmas. The drastically decreased radiative life time and increased hydrodynamic cooling time from these plasmas increases the x-ray conversion efficiency. We measured a record conversion efficiency of 10% into hv>1KeV photons (2pi steradians), and of 0.3% for hv>6KeV. The experiments used Au and Ni nanowires of 55nm, 80nm and 100nm in diameter with 12% of solid density irradiated by high contrast (>1012) pulses of 60fs FWHM duration from a frequency doubled Ti:Sa laser at intensities of I =5x1019Wcm-2. We also present preliminary results on x-ray emission from Rhodium nanowires in the 19-22KeV range and demonstrate the potential of this picosecond X-ray source in flash radiography. This work was supported by the Fusion Energy Program, Office of Science of the U.S Department of Energy, and by the Defense Threat Reduction Agency Grant HDTRA-1-10-1-0079.
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NASA Astrophysics Data System (ADS)
Rowse, Tarah
While global, national, and regional efforts to address climate and energy challenges remain essential, local governments and community groups are playing an increasingly stronger and vital role. As an active state in energy system policy, planning and innovation, Vermont offers a testing ground for research into energy governance at the local level. A baseline understanding of the energy planning and energy organizing activities initiated at the local level can support efforts to foster a transition to a sustainable energy system in Vermont. Following an inductive, applied and participatory approach, and grounded in the fields of sustainability transitions, energy planning, and community energy, this research project identifies conditions for change, including opportunities and challenges, within Vermont energy system decision-making and governance at the local level. The following questions are posed: What are the main opportunities and challenges for sustainable energy development at the town level? How are towns approaching energy planning? What are the triggers that will facilitate a faster transition to alternative energy systems, energy efficiency initiatives, and localized approaches? In an effort to answer these questions two studies were conducted: 1) an analysis of municipal energy plans, and 2) a survey of local energy actors. Study 1 examined Vermont energy planning at the state and local level through a review and comparison of 40 municipal plan energy chapters with the state 2011 Comprehensive Energy Plan. On average, municipal plans mentioned just over half of the 24 high-level strategies identified in the Comprehensive Energy Plan. Areas of strong and weak agreement were examined. Increased state and regional interaction with municipal energy planners would support more holistic and coordinated energy planning. The study concludes that while municipalities are keenly aware of the importance of education and partnerships, stronger policy mechanisms and financial stimulus are essential if Vermont hopes to increase strategic energy planning alignment and spur whole-scale energy system change. Study 2 examined local energy actors to assess their ability to develop and sustain energy action on the local level. A survey of 120 municipalities collected statewide baseline data covering the structures, processes, and activities of local energy actors. The analysis examined the role that various forms of capacity play in local energy activity. The results show that towns with higher incomes are more likely to have local energy actors and towns with higher populations have higher aggregate energy activity levels. Structurally, energy actors that had both an energy coordinator and an energy committee were more active, and municipal committees were more active than independent committees. Access to a budget and volunteer engagement were both associated with higher activity levels. The network of local energy actors in Vermont consists of committed and knowledgeable volunteers. Yet, the capacity of these local energy actors to implement sustainable energy change is limited due to resource constraints of time and money. In most cases, the scope of municipal energy planning strategy is modest. Prioritization of strategy and action at the central and local levels, along with increased interaction and coordination, is necessary to increase the regional compatibility and pace of energy system transformation.
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Evidence for Coherent Transfer of para-Hydrogen-Induced Polarization at Low Magnetic Fields.
Kiryutin, Alexey S; Yurkovskaya, Alexandra V; Kaptein, Robert; Vieth, Hans-Martin; Ivanov, Konstantin L
2013-08-01
We have investigated the mechanism of para-hydrogen-induced polarization (PHIP) transfer from the original strongly aligned protons to other nuclei at low external magnetic fields. Although it is known that PHIP is efficiently transferred at low fields, the nature of the transfer mechanism, that is, coherent spin mixing or cross-relaxation, is not well established. Polarization transfer kinetics for individual protons of styrene was, for the first time, measured and modeled theoretically. Pronounced oscillations were observed indicating a coherent transfer mechanism. Spin coherences were excited by passing through an avoided level crossing of the nuclear spin energy levels. Transfer at avoided level crossings is selective with respect to spin order. Our work provides evidence that the coherent PHIP transfer mechanism is dominant at low magnetic fields.
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Relaxation processes in a low-order three-dimensional magnetohydrodynamics model
NASA Technical Reports Server (NTRS)
Stribling, Troy; Matthaeus, William H.
1991-01-01
The time asymptotic behavior of a Galerkin model of 3D magnetohydrodynamics (MHD) has been interpreted using the selective decay and dynamic alignment relaxation theories. A large number of simulations has been performed that scan a parameter space defined by the rugged ideal invariants, including energy, cross helicity, and magnetic helicity. It is concluded that time asymptotic state can be interpreted as a relaxation to minimum energy. A simple decay model, based on absolute equilibrium theory, is found to predict a mapping of initial onto time asymptotic states, and to accurately describe the long time behavior of the runs when magnetic helicity is present. Attention is also given to two processes, operating on time scales shorter than selective decay and dynamic alignment, in which the ratio of kinetic to magnetic energy relaxes to values 0(1). The faster of the two processes takes states initially dominant in magnetic energy to a state of near-equipartition between kinetic and magnetic energy through power law growth of kinetic energy. The other process takes states initially dominant in kinetic energy to the near-equipartitioned state through exponential growth of magnetic energy.
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NASA Astrophysics Data System (ADS)
Moia, Franco
2002-04-01
With linear photo-polymerization (LPP) ROLIC has invented a photo-patternable technology enabling to align not only conventional liquid crystals but also liquid crystals polymers (LCP). ROLIC's optical security device technology derives from its LPP/LCP technology. LPP/LCP security devices are created by structured photo-alignment of an LPP layer through phot-masks, thus generating a high resolution, photo-patterned aligning layer which carries the aligning information of the image to be created. The subsequent LCP layer transforms the aligning information into an optical phase image with low and/or very high information content, such as invisible photographic pictures. The building block capability of the LPP/LCP technology allows the manufacturing of cholesteric and non-cholesteric LPP/LCP devices which cover 1st and/or 2nd level applications. Apart from black/white security devices colored information zones can be integrated. Moreover, we have developed an LPP/LCP security device which covers all three- 1st, 2nd and 3rd- inspection levels in one and the same authentication device: besides a color shift by tilting the device (1st level) and the detection of normally hidden information by use of a simple sheet polarizer (2nd level) the new device contains encrypted hidden information which can be visualized only by superimposing an LPP/LCP inspection tool (key) for decryption (3rd level). This optical key is also based on the LPP/LCP technology and is itself a 3rd level security device.
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Band alignment at the Cu2ZnSn(SxSe1-x)4/CdS interface
NASA Astrophysics Data System (ADS)
Haight, Richard; Barkhouse, Aaron; Gunawan, Oki; Shin, Byungha; Copel, Matt; Hopstaken, Marinus; Mitzi, David B.
2011-06-01
Energy band alignments between CdS and Cu2ZnSn(SxSe1-x)4 (CZTSSe) grown via solution-based and vacuum-based deposition routes were studied as a function of the [S]/[S+Se] ratio with femtosecond laser ultraviolet photoelectron spectroscopy, photoluminescence, medium energy ion scattering, and secondary ion mass spectrometry. Band bending in the underlying CZTSSe layer was measured via pump/probe photovoltage shifts of the photoelectron spectra and offsets were determined with photoemission under flat band conditions. Increasing the S content of the CZTSSe films produces a valence edge shift to higher binding energy and increases the CZTSSe band gap. In all cases, the CdS conduction band offsets were spikes.
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DE 1 observations of theta aurora plasma source regions and Birkeland current charge carriers
NASA Technical Reports Server (NTRS)
Menietti, J. D.; Burch, J. L.
1987-01-01
Detailed analyses of the DE 1 high-altitude plasma instrument electron and ion data have been performed for four passes during which theta auroras were observed. The data indicate that the theta auroras occur on what appear to be closed field lines with particle signatures and plasma parameters that are quite similar to those of the magnetospheric boundary plasma sheet. The field-aligned currents computed from particle fluxes in the energy range 18-13 keV above the theta auroras are observed to be generally downward on the dawnside of the arcs with a narrower region of larger (higher density) upward currents on the duskside of the arcs. These currents are carried predominantly by field-aligned beams of accelerated cold electrons. Of particualr interest in regions of upward field-aligned current are downward electron beams at energies less than the inferred potential drop above the spacecraft.
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Pathway-engineering for highly-aligned block copolymer arrays.
Choo, Youngwoo; Majewski, Paweł W; Fukuto, Masafumi; Osuji, Chinedum O; Yager, Kevin G
2017-12-21
While the ultimate driving force in self-assembly is energy minimization and the corresponding evolution towards equilibrium, kinetic effects can also play a very strong role. These kinetic effects, such as trapping in metastable states, slow coarsening kinetics, and pathway-dependent assembly, are often viewed as complications to be overcome. Here, we instead exploit these effects to engineer a desired final nano-structure in a block copolymer thin film, by selecting a particular ordering pathway through the self-assembly energy landscape. In particular, we combine photothermal shearing with high-temperature annealing to yield hexagonal arrays of block copolymer cylinders that are aligned in a single prescribed direction over macroscopic sample dimensions. Photothermal shearing is first used to generate a highly-aligned horizontal cylinder state, with subsequent thermal processing used to reorient the morphology to the vertical cylinder state in a templated manner. Finally, we demonstrate the successful transfer of engineered morphologies into inorganic replicas.
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NASA Astrophysics Data System (ADS)
Kassen, Aaron G.; White, Emma M. H.; Tang, Wei; Hu, Liangfa; Palasyuk, Andriy; Zhou, Lin; Anderson, Iver E.
2017-09-01
Economic uncertainty in the rare earth (RE) permanent magnet marketplace, as well as in an expanding electric drive vehicle market that favors permanent magnet alternating current synchronous drive motors, motivated renewed research in RE-free permanent magnets like "alnico," an Al-Ni-Co-Fe alloy. Thus, high-pressure, gas-atomized isotropic type-8H pre-alloyed alnico powder was compression molded with a clean burn- out binder to near-final shape and sintered to density >99% of cast alnico 8 (full density of 7.3 g/cm3). To produce aligned sintered alnico magnets for improved energy product and magnetic remanence, uniaxial stress was attempted to promote controlled grain growth, avoiding directional solidification that provides alignment in alnico 9. Successful development of solid-state powder processing may enable anisotropically aligned alnico magnets with enhanced energy density to be mass-produced.
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Field-aligned particle currents near an auroral arc.
NASA Technical Reports Server (NTRS)
Choy, L. W.; Arnoldy, R. L.; Potter, W.; Kintner, P.; Cahill, L. J., Jr.
1971-01-01
A Nike-Tomahawk rocket equipped to measure electric and magnetic fields and charged particles from a few eV to several hundred keV energy was flown into an auroral band on April 11, 1970. The purpose of this flight was to obtain evidence of the low-energy electrons and protons that constitute a field-aligned sheet current, and also to obtain the magnetic signature of such a current and the electric field in and near the auroral-arc electric current system. Particular attention was given to a sudden increase in the field-aligned current associated with a prior sudden increase in the electric field and a sudden change in the magnetic field, all occurring near the edge of a visual auroral arc. Data obtained are discussed and analyzed; they present an important contribution to the problem of mapping of atmospheric auroral phenomena to the magnetospheric equatorial plane.
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Ren, Liqiang; Wu, Di; Li, Yuhua; Zheng, Bin; Chen, Yong; Yang, Kai; Liu, Hong
2016-06-01
This study presents a practical alignment method for X-ray spectral measurement in a rotating gantry based micro-computed tomography (micro-CT) system using three-dimensional (3D) printing technology. In order to facilitate the spectrometer placement inside the gantry, supporting structures including a cover and a stand were dedicatedly designed and printed using a 3D printer. According to the relative position between the spectrometer and the stand, the upright projection of the spectrometer collimator onto the stand was determined and then marked by a tungsten pinhole. Thus, a visible alignment indicator of the X-ray central beam and the spectrometer collimator represented by the pinhole was established in the micro-CT live mode. Then, a rough alignment could be achieved through repeatedly adjusting and imaging the stand until the pinhole was located at the center of the acquired projection image. With the spectrometer being positioned back onto the stand, the precise alignment was completed by slightly translating the spectrometer-stand assembly around the rough location, until finding a "sweet spot" with the highest photon rate and proper distribution of the X-ray photons in the resultant spectrum. The spectra were acquired under precise alignment and misalignment of approximately 0.2, 0.5, and 1.0mm away from the precise alignment position, and then were compared in qualitative and quantitative analyses. Qualitative analysis results show that, with slight misalignment, the photon rate is reduced from 1302 to 1098, 1031, and 416 photons/second (p/s), respectively, and the characteristic peaks in the acquired spectra are gradually deteriorated. Quantitative analysis indicates that the energy resolutions for characteristic peak of K α1 were calculated as 1.56% for precise alignment, while were 1.84% and 2.40% for slight misalignment of 0.2mm and 0.5mm. The mean energies were reduced from 43.93keV under precise alignment condition to 40.97, 39.63 and 37.78keV when misaligned. Accurate spectral measurements in micro-CT systems are significantly influenced by the alignment precision. This practical alignment method using 3D printing technology could be readily applied to other rotating gantry based micro-CT systems with modified design of the supporting structures and careful considerations of the spectrometer and gantry dimensions.
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Ren, Liqiang; Wu, Di; Li, Yuhua; Zheng, Bin; Chen, Yong; Yang, Kai; Liu, Hong
2016-01-01
This study presents a practical alignment method for X-ray spectral measurement in a rotating gantry based micro-computed tomography (micro-CT) system using three-dimensional (3D) printing technology. In order to facilitate the spectrometer placement inside the gantry, supporting structures including a cover and a stand were dedicatedly designed and printed using a 3D printer. According to the relative position between the spectrometer and the stand, the upright projection of the spectrometer collimator onto the stand was determined and then marked by a tungsten pinhole. Thus, a visible alignment indicator of the X-ray central beam and the spectrometer collimator represented by the pinhole was established in the micro-CT live mode. Then, a rough alignment could be achieved through repeatedly adjusting and imaging the stand until the pinhole was located at the center of the acquired projection image. With the spectrometer being positioned back onto the stand, the precise alignment was completed by slightly translating the spectrometer-stand assembly around the rough location, until finding a “sweet spot” with the highest photon rate and proper distribution of the X-ray photons in the resultant spectrum. The spectra were acquired under precise alignment and misalignment of approximately 0.2, 0.5, and 1.0mm away from the precise alignment position, and then were compared in qualitative and quantitative analyses. Qualitative analysis results show that, with slight misalignment, the photon rate is reduced from 1302 to 1098, 1031, and 416 photons/second (p/s), respectively, and the characteristic peaks in the acquired spectra are gradually deteriorated. Quantitative analysis indicates that the energy resolutions for characteristic peak of Kα1 were calculated as 1.56% for precise alignment, while were 1.84% and 2.40% for slight misalignment of 0.2mm and 0.5mm. The mean energies were reduced from 43.93keV under precise alignment condition to 40.97, 39.63 and 37.78keV when misaligned. Accurate spectral measurements in micro-CT systems are significantly influenced by the alignment precision. This practical alignment method using 3D printing technology could be readily applied to other rotating gantry based micro-CT systems with modified design of the supporting structures and careful considerations of the spectrometer and gantry dimensions. PMID:27777787
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Hu, Jun; Liu, Zi; Yu, Dong-Jun; Zhang, Yang
2018-02-15
Sequence-order independent structural comparison, also called structural alignment, of small ligand molecules is often needed for computer-aided virtual drug screening. Although many ligand structure alignment programs are proposed, most of them build the alignments based on rigid-body shape comparison which cannot provide atom-specific alignment information nor allow structural variation; both abilities are critical to efficient high-throughput virtual screening. We propose a novel ligand comparison algorithm, LS-align, to generate fast and accurate atom-level structural alignments of ligand molecules, through an iterative heuristic search of the target function that combines inter-atom distance with mass and chemical bond comparisons. LS-align contains two modules of Rigid-LS-align and Flexi-LS-align, designed for rigid-body and flexible alignments, respectively, where a ligand-size independent, statistics-based scoring function is developed to evaluate the similarity of ligand molecules relative to random ligand pairs. Large-scale benchmark tests are performed on prioritizing chemical ligands of 102 protein targets involving 1,415,871 candidate compounds from the DUD-E (Database of Useful Decoys: Enhanced) database, where LS-align achieves an average enrichment factor (EF) of 22.0 at the 1% cutoff and the AUC score of 0.75, which are significantly higher than other state-of-the-art methods. Detailed data analyses show that the advanced performance is mainly attributed to the design of the target function that combines structural and chemical information to enhance the sensitivity of recognizing subtle difference of ligand molecules and the introduces of structural flexibility that help capture the conformational changes induced by the ligand-receptor binding interactions. These data demonstrate a new avenue to improve the virtual screening efficiency through the development of sensitive ligand structural alignments. http://zhanglab.ccmb.med.umich.edu/LS-align/. njyudj@njust.edu.cn or zhng@umich.edu. Supplementary data are available at Bioinformatics online.
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Method for protein structure alignment
Blankenbecler, Richard; Ohlsson, Mattias; Peterson, Carsten; Ringner, Markus
2005-02-22
This invention provides a method for protein structure alignment. More particularly, the present invention provides a method for identification, classification and prediction of protein structures. The present invention involves two key ingredients. First, an energy or cost function formulation of the problem simultaneously in terms of binary (Potts) assignment variables and real-valued atomic coordinates. Second, a minimization of the energy or cost function by an iterative method, where in each iteration (1) a mean field method is employed for the assignment variables and (2) exact rotation and/or translation of atomic coordinates is performed, weighted with the corresponding assignment variables.
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Coated carbon nanotube array electrodes
Ren, Zhifeng; Wen, Jian; Chen, Jinghua; Huang, Zhongping; Wang, Dezhi
2006-12-12
The present invention provides conductive carbon nanotube (CNT) electrode materials comprising aligned CNT substrates coated with an electrically conducting polymer, and the fabrication of electrodes for use in high performance electrical energy storage devices. In particular, the present invention provides conductive CNTs electrode material whose electrical properties render them especially suitable for use in high efficiency rechargeable batteries. The present invention also provides methods for obtaining surface modified conductive CNT electrode materials comprising an array of individual linear, aligned CNTs having a uniform surface coating of an electrically conductive polymer such as polypyrrole, and their use in electrical energy storage devices.
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Coated carbon nanotube array electrodes
Ren, Zhifeng [Newton, MA; Wen, Jian [Newton, MA; Chen, Jinghua [Chestnut Hill, MA; Huang, Zhongping [Belmont, MA; Wang, Dezhi [Wellesley, MA
2008-10-28
The present invention provides conductive carbon nanotube (CNT) electrode materials comprising aligned CNT substrates coated with an electrically conducting polymer, and the fabrication of electrodes for use in high performance electrical energy storage devices. In particular, the present invention provides conductive CNTs electrode material whose electrical properties render them especially suitable for use in high efficiency rechargeable batteries. The present invention also provides methods for obtaining surface modified conductive CNT electrode materials comprising an array of individual linear, aligned CNTs having a uniform surface coating of an electrically conductive polymer such as polypyrrole, and their use in electrical energy storage devices.
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Aligning for Innovation - Alignment Strategy to Drive Innovation
NASA Technical Reports Server (NTRS)
Johnson, Hurel; Teltschik, David; Bussey, Horace, Jr.; Moy, James
2010-01-01
With the sudden need for innovation that will help the country achieve its long-term space exploration objectives, the question of whether NASA is aligned effectively to drive the innovation that it so desperately needs to take space exploration to the next level should be entertained. Authors such as Robert Kaplan and David North have noted that companies that use a formal system for implementing strategy consistently outperform their peers. They have outlined a six-stage management systems model for implementing strategy, which includes the aligning of the organization towards its objectives. This involves the alignment of the organization from the top down. This presentation will explore the impacts of existing U.S. industrial policy on technological innovation; assess the current NASA organizational alignment and its impacts on driving technological innovation; and finally suggest an alternative approach that may drive the innovation needed to take the world to the next level of space exploration, with NASA truly leading the way.
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Exact calculation of distributions on integers, with application to sequence alignment.
Newberg, Lee A; Lawrence, Charles E
2009-01-01
Computational biology is replete with high-dimensional discrete prediction and inference problems. Dynamic programming recursions can be applied to several of the most important of these, including sequence alignment, RNA secondary-structure prediction, phylogenetic inference, and motif finding. In these problems, attention is frequently focused on some scalar quantity of interest, a score, such as an alignment score or the free energy of an RNA secondary structure. In many cases, score is naturally defined on integers, such as a count of the number of pairing differences between two sequence alignments, or else an integer score has been adopted for computational reasons, such as in the test of significance of motif scores. The probability distribution of the score under an appropriate probabilistic model is of interest, such as in tests of significance of motif scores, or in calculation of Bayesian confidence limits around an alignment. Here we present three algorithms for calculating the exact distribution of a score of this type; then, in the context of pairwise local sequence alignments, we apply the approach so as to find the alignment score distribution and Bayesian confidence limits.
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Ion imaging studies of product rotational alignment in collisions of NO ( X2Π1/2, j=0.5) with Ar
NASA Astrophysics Data System (ADS)
Wade, Elisabeth A.; Thomas Lorenz, K.; Chandler, David W.; Barr, James W.; Barnes, George L.; Cline, Joseph I.
2004-06-01
The collision-induced rotational alignment of NO ( X2Π1/2, v=0, j=4.5 , 8.5, 11.5, 12.5, and 15.5) is measured for rotationally inelastic scattering of NO ( X2Π1/2, v=0, j=0.5) with Ar at 520 ± 70 cm -1 of center-of-mass collision energy. The experiments are performed by velocity-mapped ion imaging with polarized 1+1 ' REMPI of the scattered NO product. Differential cross-sections (DCSs), corrected for alignment effects, are also reported. While the alignment correction is important, it does not change the positions of the observed rotational rainbows. The alignment moments and DCSs are compared with calculations using Alexander's CCSD(T) PESs. The theoretical and experimental DCSs show excellent agreement, as do the theoretical and experimental alignment moments for low Δ j. For high Δ j collisions and back-scattered trajectories, which sample the hard wall of the PES, the theoretical and experimental alignment moments show less agreement.
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Growth of Well-Aligned ZnO Nanorod Arrays and Their Application for Photovoltaic Devices
NASA Astrophysics Data System (ADS)
Yuan, Zhaolin; Yao, Juncai
2017-11-01
We have fabricated well-aligned ZnO nanorod arrays (ZNRAs) on indium tin oxide-coated glass substrates by a facile chemical bath deposition method. We used field-emission scanning electron microscope, x-ray diffraction and UV-Vis absorption spectroscopy to study the morphology, crystalline structure and optical absorption of the fabricated ZNRAs, respectively. The results showed that ZnO nanorods stood almost perpendicularly on the substrate, were about 30-50 nm in diameter and 800-900 nm in length, and were wurtzite-structured (hexagonal) ZnO. In addition, well-aligned ZNRAs exhibited a weak absorption in the visible region and had an optical band gap value of 3.28 eV. Furthermore, a hybrid ZNRAs/polymer photovoltaic device was made, under 1 sun AM 1.5 illumination (light intensity, ˜100 mW/cm2), and the device showed an open circuit voltage ( V oc) of 0.32 V, a short circuit current density ( J sc) of 7.67 mA/cm2, and a fill factor ( FF) of 0.37, yielding an overall power conversion efficiency of 0.91%. Also, the exciton dissociation and transportation processes of charge carriers in the device under illumination were explained according to its current density-voltage ( J- V) curve and the energy level diagram.
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fRMSDPred: Predicting Local RMSD Between Structural Fragments Using Sequence Information
2007-04-04
machine learning approaches for estimating the RMSD value of a pair of protein fragments. These estimated fragment-level RMSD values can be used to construct the alignment, assess the quality of an alignment, and identify high-quality alignment segments. We present algorithms to solve this fragment-level RMSD prediction problem using a supervised learning framework based on support vector regression and classification that incorporates protein profiles, predicted secondary structure, effective information encoding schemes, and novel second-order pairwise exponential kernel
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Beam/seam alignment control for electron beam welding
Burkhardt, Jr., James H.; Henry, J. James; Davenport, Clyde M.
1980-01-01
This invention relates to a dynamic beam/seam alignment control system for electron beam welds utilizing video apparatus. The system includes automatic control of workpiece illumination, near infrared illumination of the workpiece to limit the range of illumination and camera sensitivity adjustment, curve fitting of seam position data to obtain an accurate measure of beam/seam alignment, and automatic beam detection and calculation of the threshold beam level from the peak beam level of the preceding video line to locate the beam or seam edges.
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DOE Office of Scientific and Technical Information (OSTI.GOV)
A new report from the National Renewable Energy Laboratory (NREL) explores the role of alternative fuels and energy efficient vehicles in motor fuel taxes. Throughout the United States, it is common practice for federal, state, and local governments to tax motor fuels on a per gallon basis to fund construction and maintenance of our transportation infrastructure. In recent years, however, expenses have outpaced revenues creating substantial funding shortfalls that have required supplemental funding sources. While rising infrastructure costs and the decreasing purchasing power of the gas tax are significant factors contributing to the shortfall, the increased use of alternative fuelsmore » and more stringent fuel economy standards are also exacerbating revenue shortfalls. The current dynamic places vehicle efficiency and petroleum use reduction polices at direct odds with policies promoting robust transportation infrastructure. Understanding the energy, transportation, and environmental tradeoffs of motor fuel tax policies can be complicated, but recent experiences at the state level are helping policymakers align their energy and environmental priorities with highway funding requirements.« less
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Yang, Guang; Lei, Hongwei; Tao, Hong; Zheng, Xiaolu; Ma, Junjie; Liu, Qin; Ke, Weijun; Chen, Zhiliang; Xiong, Liangbin; Qin, Pingli; Chen, Zhao; Qin, Minchao; Lu, Xinhui; Yan, Yanfa; Fang, Guojia
2017-01-01
Despite the rapid increase of efficiency, perovskite solar cells (PSCs) still face some challenges, one of which is the current-voltage hysteresis. Herein, it is reported that yttrium-doped tin dioxide (Y-SnO 2 ) electron selective layer (ESL) synthesized by an in situ hydrothermal growth process at 95 °C can significantly reduce the hysteresis and improve the performance of PSCs. Comparison studies reveal two main effects of Y doping of SnO 2 ESLs: (1) it promotes the formation of well-aligned and more homogeneous distribution of SnO 2 nanosheet arrays (NSAs), which allows better perovskite infiltration, better contacts of perovskite with SnO 2 nanosheets, and improves electron transfer from perovskite to ESL; (2) it enlarges the band gap and upshifts the band energy levels, resulting in better energy level alignment with perovskite and reduced charge recombination at NSA/perovskite interfaces. As a result, PSCs using Y-SnO 2 NSA ESLs exhibit much less hysteresis and better performance compared with the cells using pristine SnO 2 NSA ESLs. The champion cell using Y-SnO 2 NSA ESL achieves a photovoltaic conversion efficiency of 17.29% (16.97%) when measured under reverse (forward) voltage scanning and a steady-state efficiency of 16.25%. The results suggest that low-temperature hydrothermal-synthesized Y-SnO 2 NSA is a promising ESL for fabricating efficient and hysteresis-less PSC. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
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Kranthiraja, Kakaraparthi; Park, Sang Ho; Kim, Hyunji; Gunasekar, Kumarasamy; Han, Gibok; Kim, Bumjoon J; Kim, Chang Su; Kim, Soohyun; Lee, Hyunjung; Nishikubo, Ryosuke; Saeki, Akinori; Jin, Sung-Ho; Song, Myungkwan
2017-10-18
We present an efficient approach to develop a series of multifunctional π-conjugated polymers (P1-P3) by controlling the degree of fluorination (0F, 2F, and 4F) on the side chain linked to the benzodithiophene unit of the π-conjugated polymer. The most promising changes were noticed in optical, electrochemical, and morphological properties upon varying the degree of fluorine atoms on the side chain. The properly aligned energy levels with respect to the perovskite and PCBM prompted us to use them in perovskite solar cells (PSCs) as hole-transporting materials (HTMs) and in bulk heterojunction organic solar cells (BHJ OSCs) as photoactive donors. Interestingly, P2 (2F) and P3 (4F) showed an enhanced power conversion efficiency (PCE) of 14.94%, 10.35% compared to P1 (0F) (9.80%) in dopant-free PSCs. Similarly, P2 (2F) and P3 (4F) also showed improved PCE of 7.93% and 7.43%, respectively, compared to P1 (0F) (PCE of 4.35%) in BHJ OSCs. The high photvoltaic performance of the P2 and P3 based photovotaic devices over P1 are well correlated with their energy level alignment, charge transporting, morphological and packing properties, and hole transfer yields. In addition, the P1-P3 based dopant-free PSCs and BHJ OSCs showed an excellent ambient stability up to 30 days without a significant drop in their initial performance.
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Zhang, Bingkai; Zheng, Jiaxin; Li, Xiaoning; Fang, Yanyan; Wang, Lin-Wang; Lin, Yuan; Pan, Feng
2016-04-28
We report tuning band alignment by optimized CdS layers using a SILAR method to achieve the recorded best performance with about 6% PCE in TiO2/CdS/CdSe QDSSCs. Combining experimental and theoretical studies, we find that a better lattices match between CdS and TiO2 assists the growth of CdSe, and the combined effect of charge transfer and surface dipole moment at the TiO2/CdS/CdSe interface shifts the energy levels of TiO2 upward and increases Voc of the solar cells. More importantly, the band gap of CdS buffer layers is sensitive to the distortion induced by lattice mismatch and numbers of CdS layers. For example, the barrier for charge transfer disappears when there are more than 4 layers of CdS, facilitating the charge injection from CdSe to TiO2.
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The Status of the Cms Experiment
NASA Astrophysics Data System (ADS)
Green, Dan
The CMS experiment was completely assembled in the fall of 2008 after a decade of design, construction and installation. During the last two years, cosmic ray data were taken on a regular basis. These data have enabled CMS to align the detector components, both spatially and temporally. Initial use of muons has also established the relative alignment of the CMS tracking and muon systems. In addition, the CMS calorimetry has been crosschecked with test beam data, thus providing an initial energy calibration of CMS calorimetry to about 5%. The CMS magnet has been powered and field mapped. The trigger and data acquisition systems have been installed and run at full speed. The tiered data analysis system has been exercised at full design bandwidth for Tier0, Tier1 and Tier2 sites. Monte Carlo simulation of the CMS detector has been constructed at a detailed geometric level and has been tuned to test beam and other production data to provide a realistic model of the CMS detector prior to first collisions.
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B{yields}X{sub s{gamma}} rate and CP asymmetry within the aligned two-Higgs-doublet model
DOE Office of Scientific and Technical Information (OSTI.GOV)
Jung, Martin; Pich, Antonio; Tuzon, Paula
In the two-Higgs-doublet model the alignment of the Yukawa matrices in flavor space guarantees the absence of flavor-changing neutral currents at tree level, while introducing new sources for CP violation parametrized in a very economical way [Antonio Pich and Paula Tuzon, Phys. Rev. D 80, 091702 (2009)]. This implies a potentially large influence in a number of processes, b{yields}s{gamma} being a prominent example where rather high experimental and theoretical precision meet. We analyze the CP rate asymmetry in this inclusive decay and determine the resulting constraints on the model parameters. We demonstrate the compatibility with previously obtained limits [Martin Jung,more » Antonio Pich, and Paula Tuzon, J. High Energy Phys. 11 (2010) 003]. Moreover, we extend the phenomenological analysis of the branching ratio, and examine the influence of resulting correlations on the like-sign dimuon charge asymmetry in B decays.« less
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Composition and work function relationship in Os–Ru–W ternary alloys
DOE Office of Scientific and Technical Information (OSTI.GOV)
Swartzentruber, Phillip D.; Detisch, Michael J.; Balk, T. John, E-mail: john.balk@uky.edu
2015-03-15
Os–Ru thin films with varying concentrations of W were sputter deposited in order to investigate their structure–property relationships. The films were analyzed with x-ray diffraction to investigate their crystal structures, and a Kelvin probe to investigate their work functions. An Os–Ru–W film with ∼30 at. % W yielded a work function maximum of approximately 5.38 eV. These results align well with other studies that found work function minima from thermionic emission data on M-type cathodes with varying amounts of W in the coatings. Furthermore, the results are consistent with other work explaining energy-level alignment and charge transfer of molecules on metalmore » oxides. This may shed light on the mechanism behind the “anomalous effect” first reported by Zalm et al., whereby a high work function coating results in a low work function for emitting cathode surfaces. An important implication of this work is the potential for the Kelvin probe to evaluate the effectiveness of dispenser cathode coatings.« less
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Unconventional High Density Vertically Aligned Conducting Polymer
2014-08-21
DISTRIBUTION/AVAILABILITY STATEMENT Unlimited 13. SUPPLEMENTARY NOTES 14. ABSTRACT Supercapacitors are promising energy storage devices due to their higher...order to meet the demands of a wide range of energy technologies, supercapacitors with higher energy and power densities are required. Although many past...applications. Supercapacitors are promising energy storage devices due to their higher energy density than dielectric capacitors and higher power density and
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Highly Enhanced Gas Adsorption Properties in Vertically Aligned MoS2 Layers.
Cho, Soo-Yeon; Kim, Seon Joon; Lee, Youhan; Kim, Jong-Seon; Jung, Woo-Bin; Yoo, Hae-Wook; Kim, Jihan; Jung, Hee-Tae
2015-09-22
In this work, we demonstrate that gas adsorption is significantly higher in edge sites of vertically aligned MoS2 compared to that of the conventional basal plane exposed MoS2 films. To compare the effect of the alignment of MoS2 on the gas adsorption properties, we synthesized three distinct MoS2 films with different alignment directions ((1) horizontally aligned MoS2 (basal plane exposed), (2) mixture of horizontally aligned MoS2 and vertically aligned layers (basal and edge exposed), and (3) vertically aligned MoS2 (edge exposed)) by using rapid sulfurization method of CVD process. Vertically aligned MoS2 film shows about 5-fold enhanced sensitivity to NO2 gas molecules compared to horizontally aligned MoS2 film. Vertically aligned MoS2 has superior resistance variation compared to horizontally aligned MoS2 even with same surface area exposed to identical concentration of gas molecules. We found that electrical response to target gas molecules correlates directly with the density of the exposed edge sites of MoS2 due to high adsorption of gas molecules onto edge sites of vertically aligned MoS2. Density functional theory (DFT) calculations corroborate the experimental results as stronger NO2 binding energies are computed for multiple configurations near the edge sites of MoS2, which verifies that electrical response to target gas molecules (NO2) correlates directly with the density of the exposed edge sites of MoS2 due to high adsorption of gas molecules onto edge sites of vertically aligned MoS2. We believe that this observation extends to other 2D TMD materials as well as MoS2 and can be applied to significantly enhance the gas sensor performance in these materials.
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Ohoyama, H; Matsuura, Y
2011-10-13
The atomic alignment effect has been studied for the dissociative energy transfer reaction of metal carbonyls (Fe(CO)(5), Ni(CO)(4)) with the oriented Ar ((3)P(2), M(J) = 2). The emission intensity from the excited metal products (Fe*, Ni*) has been measured as a function of the atomic alignment in the collision frame. The selectivity of the atomic orbital alignment of Ar ((3)P(2), M(J) = 2) (rank 2 moment, a(2)) is found to be opposite for the two reaction systems; the Fe(CO)(5) reaction is favorable at the Π configuration (positive a(2)), while the Ni(CO)(4) reaction is favorable at the Σ configuration (negative a(2)). Moreover, a significant spin alignment effect (rank 4 moment, a(4)) is recognized only in the Ni(CO)(4) reaction. The atomic alignment effect turns out to be essentially different between the two reaction systems; the Fe(CO)(5) reaction is controlled by the configuration of the half-filled 3p atomic orbital of Ar ((3)P(2)) in the collision frame (L dependence), whereas the Ni(CO)(4) reaction is controlled by the configuration of the total angular moment J (including spin) of Ar ((3)P(2)) in the collision frame (J dependence). As the origin of J dependence observed only in the Ni(CO)(4) reaction, the correlation (and/or the interference) between two electron exchange processes via the electron rearrangements is proposed.
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Wiegers, Evita C; Philips, Bart W J; Heerschap, Arend; van der Graaf, Marinette
2017-12-01
J-difference editing is often used to select resonances of compounds with coupled spins in 1 H-MR spectra. Accurate phase and frequency alignment prior to subtracting J-difference-edited MR spectra is important to avoid artefactual contributions to the edited resonance. In-vivo J-difference-edited MR spectra were aligned by maximizing the normalized scalar product between two spectra (i.e., the correlation over a spectral region). The performance of our correlation method was compared with alignment by spectral registration and by alignment of the highest point in two spectra. The correlation method was tested at different SNR levels and for a broad range of phase and frequency shifts. In-vivo application of the proposed correlation method showed reduced subtraction errors and increased fit reliability in difference spectra as compared with conventional peak alignment. The correlation method and the spectral registration method generally performed equally well. However, better alignment using the correlation method was obtained for spectra with a low SNR (down to ~2) and for relatively large frequency shifts. Our correlation method for simultaneously phase and frequency alignment is able to correct both small and large phase and frequency drifts and also performs well at low SNR levels.
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Chunk Alignment for Corpus-Based Machine Translation
ERIC Educational Resources Information Center
Kim, Jae Dong
2011-01-01
Since sub-sentential alignment is critically important to the translation quality of an Example-Based Machine Translation (EBMT) system, which operates by finding and combining phrase-level matches against the training examples, we developed a new alignment algorithm for the purpose of improving the EBMT system's performance. This new…
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Piezoelectric energy harvester under parquet floor
NASA Astrophysics Data System (ADS)
Bischur, E.; Schwesinger, N.
2011-03-01
The design, fabrication and testing of piezoelectric energy harvesting modules for floors is described. These modules are used beneath a parquet floor to harvest the energy of people walking over it. The harvesting modules consist of monoaxial stretched PVDF-foils. Multilayer modules are built up as roller-type capacitors. The fabrication process of the harvesting modules is simple and very suitable for mass production. Due to the use of organic polymers, the modules are characterized by a great flexibility and the possibility to create them in almost any geometrical size. The energy yield was determined depending on the dynamic loading force, the thickness of piezoelectric active material, the size of the piezoelectric modules, their alignment in the walking direction and their position on the floor. An increase of the energy yield at higher loading forces and higher thicknesses of the modules was observed. It was possible to generate up to 2.1mWs of electric energy with dynamic loads of 70kg using a specific module design. Furthermore a test floor was assembled to determine the influence of the size, alignment and position of the modules on the energy yield.
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ERIC Educational Resources Information Center
Mohni, Mary; Rogers, Jolene; Zeitz, Al
2007-01-01
Iowa Lakes Community College responded to a national need for wind-energy technicians. The Wind-Energy and Turbine Program aligned industry and academic competencies with experiential learning components to foster exploration of additional renewable energy applications. Completers understand both the physical and academic rigor a career in wind…
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U.S. Department of Energy Office of Indian Energy Policy and Programs: Strategic Roadmap 2025
DOE Office of Scientific and Technical Information (OSTI.GOV)
The U.S. Department of Energy Office of Indian Energy Policy and Programs Strategic Roadmap 2025 outlines strategic target areas and tactical actions to ensure the Office remains aligned with its congressional mandates and DOE goals, and that it can be responsive to changing conditions in Indian Country and the nation.
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Sustainable Schools: Making Energy Efficiency a Lifestyle Priority
ERIC Educational Resources Information Center
Purnell, Ken; Sinclair, Mark; Gralton, Anna
2004-01-01
Promoting efficient energy use in schools that consequently reduces greenhouse gas emissions is the purpose of a residential Energy Efficiency in Schools (EEIS) program reported on in this paper. Research on this program aligns with one of the "key "overarching" sustainability issues", set out in the "Learning for…
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Business-IT Alignment in Trade Facilitation: A Case Study
NASA Astrophysics Data System (ADS)
Adaba, Godfried; Rusu, Lazar; El-Mekawy, Mohamed
In the information age, no organization can thrive without harnessing the power of IT. The effective deployment of IT to achieve business goals and gain competitive advantage requires the alignment of business and IT strategies of organizations. Using the Strategic Alignment Maturity model, this paper evaluates strategic alignment maturity of Customs Excise Preventive service, a frontline public organization charged with trade facilitation in Ghana. Strategic alignment maturity is at level 3; which implies the existence of an established process to leverage IT for efficiency and effectiveness. Efforts are required to strengthen alignment and fully harness the potential of IT to facilitate trade in Ghana.
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Sleep, circadian rhythm and body weight: parallel developments.
Westerterp-Plantenga, Margriet S
2016-11-01
Circadian alignment is crucial for body-weight management, and for metabolic health. In this context, circadian alignment consists of alignment of sleep, meal patterns and physical activity. During puberty a significant reduction in sleep duration occurs, and pubertal status is inversely associated with sleep duration. A consistent inverse association between habitual sleep duration and body-weight development occurs, independent of possible confounders. Research on misalignment reveals that circadian misalignment affects sleep-architecture and subsequently disturbs glucose-insulin metabolism, substrate oxidation, leptin- and ghrelin concentrations, appetite, food reward, hypothalamic-pituitary-adrenal-axis activity and gut-peptide concentrations enhancing positive energy balance and metabolic disturbance. Not only aligning meals and sleep in a circadian way is crucial, also regular physical activity during the day strongly promotes the stability and amplitude of circadian rhythm, and thus may serve as an instrument to restore poor circadian rhythms. Endogenicity may play a role in interaction of these environmental variables with a genetic predisposition. In conclusion, notwithstanding the separate favourable effects of sufficient daily physical activity, regular meal patterns, sufficient sleep duration and quality sleep on energy balance, the overall effect of the amplitude and stability of the circadian rhythm, perhaps including genetic predisposition, may integrate the separate effects in an additive way.
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Binder, Gary A.; /Caltech /SLAC
2010-08-25
In order to make accurate measurements of dark energy, a system is needed to monitor the focus and alignment of the Dark Energy Camera (DECam) to be located on the Blanco 4m Telescope for the upcoming Dark Energy Survey. One new approach under development is to fit out-of-focus star images to a point spread function from which information about the focus and tilt of the camera can be obtained. As a first test of a new algorithm using this idea, simulated star images produced from a model of DECam in the optics software Zemax were fitted. Then, real images frommore » the Mosaic II imager currently installed on the Blanco telescope were used to investigate the algorithm's capabilities. A number of problems with the algorithm were found, and more work is needed to understand its limitations and improve its capabilities so it can reliably predict camera alignment and focus.« less
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Keyshar, Kunttal; Berg, Morgann; Zhang, Xiang
Here, the values of the ionization energies of transition metal dichalcogenides (TMDs) are needed to assess their potential usefulness in semiconductor heterojunctions for high-performance optoelectronics. Here, we report on the systematic determination of ionization energies for three prototypical TMD monolayers (MoSe 2, WS 2, and MoS 2) on SiO 2 using photoemission electron microscopy with deep ultraviolet illumination. The ionization energy displays a progressive decrease from MoS 2, to WS 2, to MoSe 2, in agreement with predictions of density functional theory calculations. Combined with the measured energy positions of the valence band edge at the Brillouin zone center, wemore » deduce that, in the absence of interlayer coupling, a vertical heterojunction comprising any of the three TMD monolayers would form a staggered (type-II) band alignment. This band alignment could give rise to long-lived interlayer excitons that are potentially useful for valleytronics or efficient electron–hole separation in photovoltaics.« less
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NASA Astrophysics Data System (ADS)
Lee, Kyuho; Yu, Jaejun; Morikawa, Yoshitada
2007-01-01
Localized pseudoatomic orbitals (PAOs) are mainly optimized and tested for the strong chemical bonds within molecules and solids with their proven accuracy and efficiency, but are prone to significant basis set superposition error (BSSE) for weakly interacting systems. Here we test the accuracy of PAO basis in comparison with the BSSE-free plane-wave basis for the physisorption of pentacene molecule on Au (001) by calculating the binding energy, adsorption height, and energy level alignment. We show that both the large cutoff radius for localized PAOs and the counter-poise correction for BSSE are necessary to obtain well-converged physical properties. Thereby obtained results are as accurate as the plane-wave basis results. The comparison with experiment is given as well.
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Patrick, Christopher E; Giustino, Feliciano
2012-09-14
Investigating quasiparticle excitations of molecules on surfaces through photoemission spectroscopy forms a major part of nanotechnology research. Resolving spectral features at these interfaces requires a comprehensive theory of electron removal and addition processes in molecules and solids which captures the complex interplay of image charges, thermal effects, and configurational disorder. Here, we develop such a theory and calculate the quasiparticle energy-level alignment and the valence photoemission spectrum for the prototype biomimetic solar cell interface between anatase TiO(2) and the N3 chromophore. By directly matching our calculated photoemission spectrum to experimental data, we clarify the atomistic origin of the chromophore peak at low binding energy. This case study sets a new standard in the interpretation of photoemission spectroscopy at complex chromophore-semiconductor interfaces.
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Dynamical resource nexus assessments: from accounting to sustainability approaches
NASA Astrophysics Data System (ADS)
Salmoral, Gloria; Yan, Xiaoyu
2017-04-01
Continued economic development and population growth result in increasing pressures on natural resources, from local to international levels, for meeting societal demands on water, energy and food. To date there are a few tools that link models to identify the relationships and to account for flows of water, energy and food. However, these tools in general can offer only a static view often at national level and with annual temporal resolution. Moreover, they can only account flows but cannot consider the required amounts and conditions of the natural capital that supplies and maintains these flows. With the emerging nexus thinking, our research is currently focused on promoting dynamical environmental analyses beyond the conventional silo mentalities. Our study aims to show new advancements in existing tools (e.g., dynamical life cycle assessment) and develop novel environmental indicators relevant for the resource nexus assessment. We aim to provide a step forward when sustainability conditions and resilience thresholds are aligned with flows under production (e.g., food, water and energy), process level under analysis (e.g., local production, transport, manufacturing, final consumption, reuse, disposal) and existing biophysical local conditions. This approach would help to embrace and better characterise the spatiotemporal dynamics, complexity and existing links between and within the natural and societal systems, which are crucial to evaluate and promote more environmentally sustainable economic activities.
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Direct evidence for two-stage (bimodal) acceleration of ionospheric ions
NASA Astrophysics Data System (ADS)
Klumpar, D. M.; Peterson, W. K.; Shelley, E. G.
1984-12-01
Energetic ion composition spectrometer data gathered on hybrid conical ion distributions by the Dynamics Explorer 1 in the topside ionosphere are reported. The observed ion distributions were field-aligned and upward flowing, with energies up to 5 keV. Increases in ion energy were accompanied by a departure from field-alignment and a cone patterned upward flow, with the apex in the auroral field lines and the cone angle widening upward as the energy increased. Both transverse and parallel accelerations were imparted to the ions, with the transverse heating occurring in a 5000 km extent region centered at 18,000 km altitude. A bi-Maxwellian distribution, a temperature of 1.2 keV and a 260 eV parallel temperature were found at the top of the region.
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High-resolution comparative modeling with RosettaCM.
Song, Yifan; DiMaio, Frank; Wang, Ray Yu-Ruei; Kim, David; Miles, Chris; Brunette, Tj; Thompson, James; Baker, David
2013-10-08
We describe an improved method for comparative modeling, RosettaCM, which optimizes a physically realistic all-atom energy function over the conformational space defined by homologous structures. Given a set of sequence alignments, RosettaCM assembles topologies by recombining aligned segments in Cartesian space and building unaligned regions de novo in torsion space. The junctions between segments are regularized using a loop closure method combining fragment superposition with gradient-based minimization. The energies of the resulting models are optimized by all-atom refinement, and the most representative low-energy model is selected. The CASP10 experiment suggests that RosettaCM yields models with more accurate side-chain and backbone conformations than other methods when the sequence identity to the templates is greater than ∼15%. Copyright © 2013 Elsevier Ltd. All rights reserved.
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Tamang, Abiral; Ghosh, Sujoy Kumar; Garain, Samiran; Alam, Md Mehebub; Haeberle, Jörg; Henkel, Karsten; Schmeisser, Dieter; Mandal, Dipankar
2015-08-05
A flexible nanogenerator (NG) is fabricated with a poly(vinylidene fluoride) (PVDF) film, where deoxyribonucleic acid (DNA) is the agent for the electroactive β-phase nucleation. Denatured DNA is co-operating to align the molecular -CH2/-CF2 dipoles of PVDF causing piezoelectricity without electrical poling. The NG is capable of harvesting energy from a variety of easily accessible mechanical stress such as human touch, machine vibration, football juggling, and walking. The NG exhibits high piezoelectric energy conversion efficiency facilitating the instant turn-on of several green or blue light-emitting diodes. The generated energy can be used to charge capacitors providing a wide scope for the design of self-powered portable devices.
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The Stonehenge technique. A method for aligning coherent bremsstrahlung radiators
NASA Astrophysics Data System (ADS)
Livingston, Ken
2009-05-01
This paper describes a technique for the alignment of crystal radiators used to produce high energy, linearly polarized photons via coherent bremsstrahlung scattering at electron beam facilities. In these experiments the crystal is mounted on a goniometer which is used to adjust its orientation relative to the electron beam. The angles and equations which relate the crystal lattice, goniometer and electron beam direction are presented here, and the method of alignment is illustrated with data taken at MAMI (the Mainz microtron). A practical guide to setting up a coherent bremsstrahlung facility and installing new crystals using this technique is also included.
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Fast-switching chiral nematic liquid-crystal mode with polymer-sustained twisted vertical alignment.
Chang, Kai-Han; Joshi, Vinay; Chien, Liang-Chy
2017-04-01
We demonstrate a fast-switching liquid-crystal mode with polymer-sustained twisted vertical alignment. By optimizing the polymerization condition, a polymer microstructure with controlled orientation is produced. The polymer microstructure not only synergistically suppresses the optical bounce during field-induced homeotropic-twist transition but also shortens the response time significantly. Theoretical analyses validate that the ground state free energy density is modified by the aligning field of the polymer microstructure, which affects the driving voltage of the device. The outcomes of this paper will enable the development of fast-switching and achromatic electro-optical and photonic devices.
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Fast-switching chiral nematic liquid-crystal mode with polymer-sustained twisted vertical alignment
NASA Astrophysics Data System (ADS)
Chang, Kai-Han; Joshi, Vinay; Chien, Liang-Chy
2017-04-01
We demonstrate a fast-switching liquid-crystal mode with polymer-sustained twisted vertical alignment. By optimizing the polymerization condition, a polymer microstructure with controlled orientation is produced. The polymer microstructure not only synergistically suppresses the optical bounce during field-induced homeotropic-twist transition but also shortens the response time significantly. Theoretical analyses validate that the ground state free energy density is modified by the aligning field of the polymer microstructure, which affects the driving voltage of the device. The outcomes of this paper will enable the development of fast-switching and achromatic electro-optical and photonic devices.
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Potential impacts of solar arrays on highway environment, safety and operations.
DOT National Transportation Integrated Search
2015-10-01
The advent of solar energy utilization in highway infrastructure around the country has been increasing in : recent years. Right of Ways (ROWs) have several advantages for energy development such as the existing : electrical infrastructure aligned wi...
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1995-06-08
Scientists at Marshall's Adaptive Optics Lab demonstrate the Wave Front Sensor alignment using the Phased Array Mirror Extendible Large Aperture (PAMELA) optics adjustment. The primary objective of the PAMELA project is to develop methods for aligning and controlling adaptive optics segmented mirror systems. These systems can be used to acquire or project light energy. The Next Generation Space Telescope is an example of an energy acquisition system that will employ segmented mirrors. Light projection systems can also be used for power beaming and orbital debris removal. All segmented optical systems must be adjusted to provide maximum performance. PAMELA is an on going project that NASA is utilizing to investigate various methods for maximizing system performance.
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NASA Technical Reports Server (NTRS)
Hisamoto, Chuck (Inventor); Arzoumanian, Zaven (Inventor); Sheikh, Suneel I. (Inventor)
2015-01-01
A method and system for spacecraft navigation using distant celestial gamma-ray bursts which offer detectable, bright, high-energy events that provide well-defined characteristics conducive to accurate time-alignment among spatially separated spacecraft. Utilizing assemblages of photons from distant gamma-ray bursts, relative range between two spacecraft can be accurately computed along the direction to each burst's source based upon the difference in arrival time of the burst emission at each spacecraft's location. Correlation methods used to time-align the high-energy burst profiles are provided. The spacecraft navigation may be carried out autonomously or in a central control mode of operation.
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NASA Astrophysics Data System (ADS)
Butler, Todd M.; Brice, Craig A.; Tayon, Wesley A.; Semiatin, S. Lee; Pilchak, Adam L.
2017-10-01
Additive manufacturing of Ti-6Al-4V commonly produces 〈001〉 β -fiber textures aligned with the build direction. We have performed wire-feed electron beam directed energy deposition on the {112} β plane of a single prior β-grain. The build initially grew epitaxially from the substrate with the preferred 〈001〉 growth direction significantly angled away from the build direction. However, continued layer deposition drove the formation of a 〈001〉 β -fiber texture aligned with the build direction and the direction of the strongest thermal gradient.
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Ding Huanjun; Zorba, Serkan; Gao Yongli
2006-12-01
The evolution of the interface electronic structure of a sandwich structure involving aluminum oxide and tris(8-hydroxyquinoline) aluminum (Alq), i.e. (Alq/AlO{sub x}/Alq), has been investigated with photoemission spectroscopy. Strong chemical reactions have been observed due to aluminum deposition onto the Alq substrate. The subsequent oxygen exposure releases some of the Alq molecules from the interaction with aluminum. Finally, the deposition of the top Alq layer leads to an asymmetry in the electronic energy level alignment with respect to the AlO{sub x} interlayer.
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Sub-cell turning to accomplish micron-level alignment of precision assemblies
NASA Astrophysics Data System (ADS)
Kumler, James J.; Buss, Christian
2017-08-01
Higher performance expectations for complex optical systems demand tighter alignment requirements for lens assembly alignment. In order to meet diffraction limited imaging performance over wide spectral bands across the UV and visible wavebands, new manufacturing approaches and tools must be developed if the optical systems will be produced consistently in volume production. This is especially applicable in the field of precision microscope objectives for life science, semiconductor inspection and laser material processing systems. We observe a rising need for the improvement in the optical imaging performance of objective lenses. The key challenge lies in the micron-level decentration and tilt of each lens element. One solution for the production of high quality lens systems is sub-cell assembly with alignment turning. This process relies on an automatic alignment chuck to align the optical axis of a mounted lens to the spindle axis of the machine. Subsequently, the mount is cut with diamond tools on a lathe with respect to the optical axis of the mount. Software controlled integrated measurement technology ensures highest precision. In addition to traditional production processes, further dimensions can be controlled in a very precise manner, e.g. the air gaps between the lenses. Using alignment turning simplifies further alignment steps and reduces the risk of errors. This paper describes new challenges in microscope objective design and manufacturing, and addresses difficulties with standard production processes. A new measurement and alignment technique is described, and strengths and limitations are outlined.
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ERIC Educational Resources Information Center
Finnegan, Robert J.
2010-01-01
Despite recent policy initiatives to ensure high school accountability through state-mandated testing, New Jersey high school graduates may not be prepared for the challenges of college-level writing because the state's high school assessment is not aligned with college-level expectations (Brown & Conley, 2007; Conley, 2003). An ever-growing…
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Montes, Victor A; Pérez-Bolívar, César; Agarwal, Neeraj; Shinar, Joseph; Anzenbacher, Pavel
2006-09-27
Donor-bridge-acceptor triads consisting of the Alq3 complex, oligofluorene bridge, and PtII tetraphenylporphyrin (PtTPP) were synthesized. The triads were designed to study the energy level/distance-dependence in energy transfer both in a solution and in solid state. The materials show effective singlet transfer from the Alq3-fluorene fluorophore to the porphyrin, while the triplet energy transfer, owing to the shorter delocalization of triplet excitons, appears to take place via a triplet energy cascade. Using femtosecond transient spectroscopy, the rate of the singlet-singlet energy transfer was determined. The exponential dependence of the donor-acceptor distance and the respective energy transfer rates of 7.1 x 1010 to 1.0 x 109 s-1 with the attenuation factor â of 0.21 +/- 0.02 A-1 suggest that the energy transfer proceeds via a mixed incohererent wire/superexchange mechanism. In the OLEDs fabricated using the Alq3-oligofluorene-PtTPP triads with better triplet level alignment, the order of a magnitude increase in efficacy appears to be due to facile triplet energy transfer. The devices, where the triplet-triplet energy transfer is of paramount importance, showed high color purity emission (CIE X,Y: 0.706, 0.277), which is almost identical to the emission from thin films. Most importantly, we believe that the design principles demonstrated above are general and may be used to prepare OLED materials with enhanced quantum efficacy at lowered operational potentials, being crucial for improved lifespan of OLEDs.
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Accelerated probabilistic inference of RNA structure evolution
Holmes, Ian
2005-01-01
Background Pairwise stochastic context-free grammars (Pair SCFGs) are powerful tools for evolutionary analysis of RNA, including simultaneous RNA sequence alignment and secondary structure prediction, but the associated algorithms are intensive in both CPU and memory usage. The same problem is faced by other RNA alignment-and-folding algorithms based on Sankoff's 1985 algorithm. It is therefore desirable to constrain such algorithms, by pre-processing the sequences and using this first pass to limit the range of structures and/or alignments that can be considered. Results We demonstrate how flexible classes of constraint can be imposed, greatly reducing the computational costs while maintaining a high quality of structural homology prediction. Any score-attributed context-free grammar (e.g. energy-based scoring schemes, or conditionally normalized Pair SCFGs) is amenable to this treatment. It is now possible to combine independent structural and alignment constraints of unprecedented general flexibility in Pair SCFG alignment algorithms. We outline several applications to the bioinformatics of RNA sequence and structure, including Waterman-Eggert N-best alignments and progressive multiple alignment. We evaluate the performance of the algorithm on test examples from the RFAM database. Conclusion A program, Stemloc, that implements these algorithms for efficient RNA sequence alignment and structure prediction is available under the GNU General Public License. PMID:15790387
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Accelerating large-scale protein structure alignments with graphics processing units
2012-01-01
Background Large-scale protein structure alignment, an indispensable tool to structural bioinformatics, poses a tremendous challenge on computational resources. To ensure structure alignment accuracy and efficiency, efforts have been made to parallelize traditional alignment algorithms in grid environments. However, these solutions are costly and of limited accessibility. Others trade alignment quality for speedup by using high-level characteristics of structure fragments for structure comparisons. Findings We present ppsAlign, a parallel protein structure Alignment framework designed and optimized to exploit the parallelism of Graphics Processing Units (GPUs). As a general-purpose GPU platform, ppsAlign could take many concurrent methods, such as TM-align and Fr-TM-align, into the parallelized algorithm design. We evaluated ppsAlign on an NVIDIA Tesla C2050 GPU card, and compared it with existing software solutions running on an AMD dual-core CPU. We observed a 36-fold speedup over TM-align, a 65-fold speedup over Fr-TM-align, and a 40-fold speedup over MAMMOTH. Conclusions ppsAlign is a high-performance protein structure alignment tool designed to tackle the computational complexity issues from protein structural data. The solution presented in this paper allows large-scale structure comparisons to be performed using massive parallel computing power of GPU. PMID:22357132
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AlignMe—a membrane protein sequence alignment web server
Stamm, Marcus; Staritzbichler, René; Khafizov, Kamil; Forrest, Lucy R.
2014-01-01
We present a web server for pair-wise alignment of membrane protein sequences, using the program AlignMe. The server makes available two operational modes of AlignMe: (i) sequence to sequence alignment, taking two sequences in fasta format as input, combining information about each sequence from multiple sources and producing a pair-wise alignment (PW mode); and (ii) alignment of two multiple sequence alignments to create family-averaged hydropathy profile alignments (HP mode). For the PW sequence alignment mode, four different optimized parameter sets are provided, each suited to pairs of sequences with a specific similarity level. These settings utilize different types of inputs: (position-specific) substitution matrices, secondary structure predictions and transmembrane propensities from transmembrane predictions or hydrophobicity scales. In the second (HP) mode, each input multiple sequence alignment is converted into a hydrophobicity profile averaged over the provided set of sequence homologs; the two profiles are then aligned. The HP mode enables qualitative comparison of transmembrane topologies (and therefore potentially of 3D folds) of two membrane proteins, which can be useful if the proteins have low sequence similarity. In summary, the AlignMe web server provides user-friendly access to a set of tools for analysis and comparison of membrane protein sequences. Access is available at http://www.bioinfo.mpg.de/AlignMe PMID:24753425
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Cross section measurements of radiative KL2,3 RRS in 24Cr and L3M4,5 RRS in 59Pr for Mn Kα1,2 X-rays
NASA Astrophysics Data System (ADS)
Sharma, Veena; Upmanyu, Arun; Singh, Ranjit; Singh, Gurjot; Sharma, Hitesh; Kumar, Sanjeev; Mehta, D.
2017-06-01
The KL2,3 and L3M4,5 radiative resonant Raman scattering (RRS) cross sections have been measured for the quasimonochromatic Mn Kα1,2 X-rays (5.895 keV) in 24Cr (K-shell level width (ΓK) =1.08 eV) and 59 Pr (L3-subshell level width (ΓL3) =3.60 eV), respectively, using targets in metallic and various chemical forms. The incident Mn Kα1,2 X-ray energy is lower than the K-shell binding energy of 24Cr and L3-subshell binding energy of 59Pr by 94 ΓK (Cr) and 94 ΓL3 (Pr), respectively. The experimental measurements were performed with a low energy Ge detector (LEGe) and a radioactive 55Fe annular source in conjunction with 24Cr absorber. The measured cross section values for the 24Cr and 59 Pr elements in their various oxidation states are found to be same within experimental errors. The measurements were further extended to investigate alignment of the intermediate L3-subshell (J =3/2) virtual vacancy states in 59Pr through angular distribution measurements for RRS photon emission, which is found to be isotropic within experimental errors.
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Pair-correlated stereodynamics for diatom-diatom rotational energy transfer: NO(A2Σ+) + N2
NASA Astrophysics Data System (ADS)
Luxford, Thomas F. M.; Sharples, Thomas R.; McKendrick, Kenneth G.; Costen, Matthew. L.
2017-07-01
We have performed a crossed molecular beam velocity-map ion imaging study of state-to-state rotational energy transfer of NO(A2Σ+, v = 0, N = 0, j = 0.5) in collisions with N2 and have measured rotational angular momentum polarization dependent images of product NO(A) rotational levels N' = 3 and 5-11 for collisions at an average energy of 797 cm-1. We present an extension of our previously published [T. F. M. Luxford et al., J. Chem. Phys. 145, 174 304 (2016)] image analysis which includes the effect of rotational excitation of the unobserved collision partner and critically evaluate this methodology. We report differential cross sections and angle-resolved angular momentum alignment moments for NO(A) levels N' = 3 and 5-11 as a function of the rotational excitation of the coincident N2 partner. The scattering dynamics of NO(A) + N2 share similarities with those previously reported for NO(A) + Ne and Ar, although with detailed differences. We use comparison of the measurements reported here to the scattering of NO(A) with Ne, and the known NO(A)-Ne potential energy surface, to draw conclusions about the previously unknown NO(A)-N2 potential.
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Exploring the Scope of Controlling Quantum Phenomena
2012-12-12
them as one level. Two cases of the systems are shown to be equivalent to effective two‐level systems. When the pulse is weak, simple relations...along the optical path, and management of this effect is used to achieve spatial localization of TPA. Other control objectives were successfully...the energy levels of the system. The alignment of a rigid diatomic rotor is studied as a model system. The theoretical estimates of PQC behavior are
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Air-bridged Ohmic contact on vertically aligned si nanowire arrays: application to molecule sensors.
Han, Hee; Kim, Jungkil; Shin, Ho Sun; Song, Jae Yong; Lee, Woo
2012-05-02
A simple, cost-effective, and highly reliable method for constructing an air-bridged electrical contact on large arrays of vertically aligned nanowires was developed. The present method may open up new opportunities for developing advanced nanowire-based devices for energy harvest and storage, power generation, and sensing applications. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
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Development of Accurate Structure for Mounting and Aligning Thin-Foil X-Ray Mirrors
NASA Technical Reports Server (NTRS)
Heilmann, Ralf K.
2001-01-01
The goal of this work was to improve the assembly accuracy for foil x-ray optics as produced by the high-energy astrophysics group at the NASA Goddard Space Flight Center. Two main design choices lead to an alignment concept that was shown to improve accuracy well within the requirements currently pursued by the Constellation-X Spectroscopy X-Ray Telescope (SXT).
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Ghaffari, Mehdi; Zhou, Yue; Xu, Haiping; Lin, Minren; Kim, Tae Young; Ruoff, Rodney S; Zhang, Q M
2013-09-20
Ultra-high volumetric performance electrochemical double layer capacitors based on high density aligned nano-porous microwave exfoliated graphite oxide have been studied. Elimination of macro-, meso-, and larger micro-pores from electrodes and controlling the nano-morphology results in very high volumetric capacitance, energy, and power density values. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
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2015-06-01
Designated Leader, GAO-10-645 (Washington, D.C.: June 30, 2010). 35See GAO, Biological Defense: DOD Has Strengthened Coordination on Medical... on track to be designated a Leadership in Energy and Environmental Design facility. metabolic poisons, and pulmonary toxicants; nerve agent...CHEMICAL AND BIOLOGICAL DEFENSE Designated Entity Needed to Identify, Align, and Manage DOD’s Infrastructure
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Koehler-McNicholas, Sara R.; Lipschutz, Robert D.; Gard, Steven A.
2017-01-01
Prosthetic alignment is an important factor in the overall fit and performance of a lower-limb prosthesis. However, the association between prosthetic alignment and control strategies used by persons with transfemoral amputation to coordinate the movement of a passive prosthetic knee is poorly understood. This study investigated the biomechanical response of persons with transfemoral amputation to systematic perturbations in knee joint alignment during a level walking task. Quantitative gait data were collected for three alignment conditions: bench alignment, 2 cm anterior knee translation (ANT), and 2 cm posterior knee translation (POST). In response to a destabilizing alignment perturbation (ANT), subjects significantly increased their early-stance hip extension moment, confirming that persons with transfemoral amputation rely on a hip extensor strategy to maintain knee joint stability. However, subjects also decreased the rate at which they loaded their prosthesis, decreased their step length, increased their trunk flexion, and maintained their limb in a more vertical posture at the time of opposite toe off. Collectively, these results suggest that persons with transfemoral amputation rely on a combination of strategies to coordinate stance-phase knee flexion. Further, no significant changes were observed in response to the POST condition, suggesting that a bias toward posterior alignment may have fewer implications in terms of stance-phase, knee-joint control. PMID:28355034
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Koehler-McNicholas, Sara R; Lipschutz, Robert D; Gard, Steven A
2016-01-01
Prosthetic alignment is an important factor in the overall fit and performance of a lower-limb prosthesis. However, the association between prosthetic alignment and control strategies used by persons with transfemoral amputation to coordinate the movement of a passive prosthetic knee is poorly understood. This study investigated the biomechanical response of persons with transfemoral amputation to systematic perturbations in knee joint alignment during a level walking task. Quantitative gait data were collected for three alignment conditions: bench alignment, 2 cm anterior knee translation (ANT), and 2 cm posterior knee translation (POST). In response to a destabilizing alignment perturbation (i.e., the ANT condition), participants significantly increased their early-stance hip extension moment, confirming that persons with transfemoral amputation rely on a hip extensor strategy to maintain knee joint stability. However, participants also decreased the rate at which they loaded their prosthesis, decreased their affected-side step length, increased their trunk flexion, and maintained their prosthesis in a more vertical posture at the time of opposite toe off. Collectively, these results suggest that persons with transfemoral amputation rely on a combination of strategies to coordinate stance-phase knee flexion. Further, comparatively few significant changes were observed in response to the POST condition, suggesting that a bias toward posterior alignment may have fewer implications in terms of stance-phase, knee joint control.
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Yang, Dejin; Shao, Hongyi; Zhou, Yixin; Tang, Hao; Guo, Shengjie
2017-11-01
Lateral soft-tissue release can jeopardize the common peroneal nerve (CPN) in total knee arthroplasty for valgus knees. Previous studies reporting safe zones to protect the CPN were based on well-aligned knees. We conducted this study to compare the localization of the CPN in well-aligned knees and in valgus knees. We conducted a consecutive 3-dimensional radiographic study on magnetic resonance images of 58 well-aligned knees and 39 valgus knees. We measured the distance between the CPN and the tibia, as well as the mediolateral, anteroposterior, and angular location of the CPN. We compared the results between well-aligned knees and valgus knees. We found that there is an increased distance between the CPN and the tibia at the level of the tibial cut, but not at the joint line in valgus knees. It is safer to release the posterolateral capsule at the tibial side than at the level above this. The angular location and the mediolateral or anteroposterior location of the CPN in valgus knees are similar to those of well-aligned knees. The location of the CPN in valgus knees is similar to that in well-aligned knees. The previously reported safe zone in well-aligned knees is applicable in valgus knees to protect the CPN. Copyright © 2017 Elsevier Inc. All rights reserved.
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Liu, Yang; Lee, Ju Hwan; Seo, Dae-Shik, E-mail: dsseo@yonsei.ac.kr
2016-09-05
Thin ion-beam (IB)-spurted dimethyl sulfate/poly(3,4-ethylenedioxythiophene) polystyrene sulfonate (DMS/PEDOT:PSS) layers with improved electro-optic performance are presented for aligning liquid crystals. IB spurting is effective for enhancing the conductivity of such layers, as well as the anchoring energy of the liquid crystals sandwiched between them. Compared with a commercial twisted-nematic cell assembled with polyimide alignment layers, the same cell assembled with 3.0-keV IB-spurted DMS/PEDOT:PSS alignment layers shows a 38% faster switching and a 93% lower residual direct current. The improved electro-optic performance here is likely due to the enhanced electric field effect and the charge-releasing ability of thin IB-spurted DMS/PEDOT:PSS layers.
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Transition of vertically aligned liquid crystal driven by fan-shaped electric field
NASA Astrophysics Data System (ADS)
Tsung, J. W.; Ting, T. L.; Chen, C. Y.; Liang, W. L.; Lai, C. W.; Lin, T. H.; Hsu, W. H.
2017-09-01
Interdigital electrodes are implemented in many commercial and novel liquid crystal devices to align molecules. Although many empirical principles and patents apply to electrode design, only a few numerical simulations of alignment have been conducted. Why and how the molecules align in an ordered manner has never been adequately explained. Hence, this investigation addresses the Fréedericksz transition of vertically aligned liquid crystal that is driven by fishbone electrodes, and thereafter identifies the mechanism of liquid crystal alignment. Theoretical calculations suggest that the periodic deformation that is caused by the fan-shaped fringe field minimizes the free energy in the liquid crystal cell, and the optimal alignment can be obtained when the cell parameters satisfy the relation p /2 d =√{k11/k33 } , where p is the spatial period of the strips of the electrode; d denotes the cell gap; and k11 and k33 are the splay and bend elastic constants of the liquid crystal, respectively. Polymer-stabilized vertical alignment test cells with various p values and spacings between the electrodes were fabricated, and the process of liquid crystal alignment was observed under an optical microscope. The degree of alignment was evaluated by measuring the transmittance of the test cell. The experimental results were consistent with the theoretical predictions. The principle of design, p /2 d =√{k11/k33 } , greatly improves the uniformity and stability of the aligned liquid crystal. The methods that are presented here can be further applied to cholesteric liquid crystal and other self-assembled soft materials.
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R3D Align web server for global nucleotide to nucleotide alignments of RNA 3D structures.
Rahrig, Ryan R; Petrov, Anton I; Leontis, Neocles B; Zirbel, Craig L
2013-07-01
The R3D Align web server provides online access to 'RNA 3D Align' (R3D Align), a method for producing accurate nucleotide-level structural alignments of RNA 3D structures. The web server provides a streamlined and intuitive interface, input data validation and output that is more extensive and easier to read and interpret than related servers. The R3D Align web server offers a unique Gallery of Featured Alignments, providing immediate access to pre-computed alignments of large RNA 3D structures, including all ribosomal RNAs, as well as guidance on effective use of the server and interpretation of the output. By accessing the non-redundant lists of RNA 3D structures provided by the Bowling Green State University RNA group, R3D Align connects users to structure files in the same equivalence class and the best-modeled representative structure from each group. The R3D Align web server is freely accessible at http://rna.bgsu.edu/r3dalign/.
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Thickness-independent capacitance of vertically aligned liquid-crystalline MXenes
Xia, Yu; Mathis, Tyler S.; Zhao, Meng -Qiang; ...
2018-05-16
The scalable and sustainable manufacture of thick electrode films with high energy and power densities is critical for the large-scale storage of electrochemical energy for application in transportation and stationary electric grids. Two-dimensional nanomaterials have become the predominant choice of electrode material in the pursuit of high energy and power densities owing to their large surface-area-to-volume ratios and lack of solid-state diffusion. However, traditional electrode fabrication methods often lead to restacking of two-dimensional nanomaterials, which limits ion transport in thick films and results in systems in which the electrochemical performance is highly dependent on the thickness of the film. Strategiesmore » for facilitating ion transport—such as increasing the interlayer spacing by intercalation or introducing film porosity by designing nanoarchitectures—result in materials with low volumetric energy storage as well as complex and lengthy ion transport paths that impede performance at high charge–discharge rates. Vertical alignment of two-dimensional flakes enables directional ion transport that can lead to thickness-independent electrochemical performances in thick films. However, so far only limited success has been reported, and the mitigation of performance losses remains a major challenge when working with films of two-dimensional nanomaterials with thicknesses that are near to or exceed the industrial standard of 100 micrometres. Here we demonstrate electrochemical energy storage that is independent of film thickness for vertically aligned two-dimensional titanium carbide (Ti 3C 2T x), a material from the MXene family (two-dimensional carbides and nitrides of transition metals (M), where X stands for carbon or nitrogen). The vertical alignment was achieved by mechanical shearing of a discotic lamellar liquid-crystal phase of Ti 3C 2T x. The resulting electrode films show excellent performance that is nearly independent of film thickness up to 200 micrometres, which makes them highly attractive for energy storage applications. In conclusion, the self-assembly approach presented here is scalable and can be extended to other systems that involve directional transport, such as catalysis and filtration.« less
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Thickness-independent capacitance of vertically aligned liquid-crystalline MXenes
DOE Office of Scientific and Technical Information (OSTI.GOV)
Xia, Yu; Mathis, Tyler S.; Zhao, Meng -Qiang
The scalable and sustainable manufacture of thick electrode films with high energy and power densities is critical for the large-scale storage of electrochemical energy for application in transportation and stationary electric grids. Two-dimensional nanomaterials have become the predominant choice of electrode material in the pursuit of high energy and power densities owing to their large surface-area-to-volume ratios and lack of solid-state diffusion. However, traditional electrode fabrication methods often lead to restacking of two-dimensional nanomaterials, which limits ion transport in thick films and results in systems in which the electrochemical performance is highly dependent on the thickness of the film. Strategiesmore » for facilitating ion transport—such as increasing the interlayer spacing by intercalation or introducing film porosity by designing nanoarchitectures—result in materials with low volumetric energy storage as well as complex and lengthy ion transport paths that impede performance at high charge–discharge rates. Vertical alignment of two-dimensional flakes enables directional ion transport that can lead to thickness-independent electrochemical performances in thick films. However, so far only limited success has been reported, and the mitigation of performance losses remains a major challenge when working with films of two-dimensional nanomaterials with thicknesses that are near to or exceed the industrial standard of 100 micrometres. Here we demonstrate electrochemical energy storage that is independent of film thickness for vertically aligned two-dimensional titanium carbide (Ti 3C 2T x), a material from the MXene family (two-dimensional carbides and nitrides of transition metals (M), where X stands for carbon or nitrogen). The vertical alignment was achieved by mechanical shearing of a discotic lamellar liquid-crystal phase of Ti 3C 2T x. The resulting electrode films show excellent performance that is nearly independent of film thickness up to 200 micrometres, which makes them highly attractive for energy storage applications. In conclusion, the self-assembly approach presented here is scalable and can be extended to other systems that involve directional transport, such as catalysis and filtration.« less
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NASA Astrophysics Data System (ADS)
Song, Y.; Lysak, R. L.
2017-12-01
Parallel electrostatic electric fields provide a powerful mechanism to accelerate auroral particles to high energy in the auroral acceleration region (AAR), creating both quasi-static and Alfvenic discrete aurorae. The total field-aligned current can be written as J||total=J||+J||D, where the displacement current is denoted as J||D=(1/4π)(∂E||/∂t), which describes the E||-generation (Song and Lysak, 2006). The generation of the total field-aligned current is related to spatial gradients of the parallel vorticity caused by the axial torque acting on field-aligned flux tubes in M-I coupling system. It should be noticed that parallel electric fields are not produced by the field-aligned current. In fact, the E||-generation is caused by Alfvenic interaction in the M-I coupling system, and is favored by a low plasma density and the enhanced localized azimuthal magnetic flux. We suggest that the nonlinear interaction of incident and reflected Alfven wave packets in the AAR can create reactive stress concentration, and therefore can generate the parallel electrostatic electric fields together with a seed low density cavity. The generated electric fields will quickly deepen the seed low density cavity, which can effectively create even stronger electrostatic electric fields. The electrostatic electric fields nested in a low density cavity and surrounded by enhanced azimuthal magnetic flux constitute Alfvenic electromagnetic plasma structures, such as Alfvenic Double Layers (DLs). The Poynting flux carried by Alfven waves can continuously supply energy from the generator region to the auroral acceleration region, supporting and sustaining Alfvenic DLs with long-lasting electrostatic electric fields which accelerate auroral particles to high energy. The generation of parallel electric fields and the formation of auroral arcs can redistribute perpendicular mechanical and magnetic stresses in auroral flux tubes, decoupling the magnetosphere from ionosphere drag locally. This may enhance the magnetotail earthward shear flows and rapidly buildup stronger parallel electric fields in the auroral acceleration region, leading to a sudden and violent tail energy release, if there is accumulated free magnetic energy in the tail.
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Aligning interprofessional education collaborative sub-competencies to a progression of learning.
Patel Gunaldo, Tina; Brisolara, Kari Fitzmorris; Davis, Alison H; Moore, Robert
2017-05-01
In the United States, the Interprofessional Education Collaborative (IPEC) developed four core competencies for interprofessional collaborative practice. Even though the IPEC competencies and respective sub-competencies were not created in a hierarchal manner, one might reflect upon a logical progression of learning as well as learners accruing skills allowing them to master one level of learning and building on the aggregate of skills before advancing to the next level. The Louisiana State University Health-New Orleans Center for Interprofessional Education and Collaborative Practice (CIPECP) determined the need to align the sub-competencies with the level of behavioural expectations in order to simplify the process of developing an interprofessional education experience targeted to specific learning levels. In order to determine the most effective alignment, CIPECP discussions revolved around current programmatic expectations across the institution. Faculty recognised the need to align sub-competencies with student learning objectives. Simultaneously, a progression of learning existing within each of the four IPEC domains was noted. Ultimately, the faculty and staff team agreed upon categorising the sub-competencies in a hierarchical manner for the four domains into either a "basic, intermediate, or advanced" level of competency.
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Mirroring and beyond: coupled dynamics as a generalized framework for modelling social interactions
Hasson, Uri; Frith, Chris D.
2016-01-01
When people observe one another, behavioural alignment can be detected at many levels, from the physical to the mental. Likewise, when people process the same highly complex stimulus sequences, such as films and stories, alignment is detected in the elicited brain activity. In early sensory areas, shared neural patterns are coupled to the low-level properties of the stimulus (shape, motion, volume, etc.), while in high-order brain areas, shared neural patterns are coupled to high-levels aspects of the stimulus, such as meaning. Successful social interactions require such alignments (both behavioural and neural), as communication cannot occur without shared understanding. However, we need to go beyond simple, symmetric (mirror) alignment once we start interacting. Interactions are dynamic processes, which involve continuous mutual adaptation, development of complementary behaviour and division of labour such as leader–follower roles. Here, we argue that interacting individuals are dynamically coupled rather than simply aligned. This broader framework for understanding interactions can encompass both processes by which behaviour and brain activity mirror each other (neural alignment), and situations in which behaviour and brain activity in one participant are coupled (but not mirrored) to the dynamics in the other participant. To apply these more sophisticated accounts of social interactions to the study of the underlying neural processes we need to develop new experimental paradigms and novel methods of data analysis PMID:27069044
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Three-Dimensional Printed Thermal Regulation Textiles.
Gao, Tingting; Yang, Zhi; Chen, Chaoji; Li, Yiju; Fu, Kun; Dai, Jiaqi; Hitz, Emily M; Xie, Hua; Liu, Boyang; Song, Jianwei; Yang, Bao; Hu, Liangbing
2017-11-28
Space cooling is a predominant part of energy consumption in people's daily life. Although cooling the whole building is an effective way to provide personal comfort in hot weather, it is energy-consuming and high-cost. Personal cooling technology, being able to provide personal thermal comfort by directing local heat to the thermally regulated environment, has been regarded as one of the most promising technologies for cooling energy and cost savings. Here, we demonstrate a personal thermal regulated textile using thermally conductive and highly aligned boron nitride (BN)/poly(vinyl alcohol) (PVA) composite (denoted as a-BN/PVA) fibers to improve the thermal transport properties of textiles for personal cooling. The a-BN/PVA composite fibers are fabricated through a fast and scalable three-dimensional (3D) printing method. Uniform dispersion and high alignment of BN nanosheets (BNNSs) can be achieved during the processing of fiber fabrication, leading to a combination of high mechanical strength (355 MPa) and favorable heat dispersion. Due to the improved thermal transport property imparted by the thermally conductive and highly aligned BNNSs, better cooling effect (55% improvement over the commercial cotton fiber) can be realized in the a-BN/PVA textile. The wearable a-BN/PVA textiles containing the 3D-printed a-BN/PVA fibers offer a promising selection for meeting the personal cooling requirement, which can significantly reduce the energy consumption and cost for cooling the whole building.
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PARTS: Probabilistic Alignment for RNA joinT Secondary structure prediction
Harmanci, Arif Ozgun; Sharma, Gaurav; Mathews, David H.
2008-01-01
A novel method is presented for joint prediction of alignment and common secondary structures of two RNA sequences. The joint consideration of common secondary structures and alignment is accomplished by structural alignment over a search space defined by the newly introduced motif called matched helical regions. The matched helical region formulation generalizes previously employed constraints for structural alignment and thereby better accommodates the structural variability within RNA families. A probabilistic model based on pseudo free energies obtained from precomputed base pairing and alignment probabilities is utilized for scoring structural alignments. Maximum a posteriori (MAP) common secondary structures, sequence alignment and joint posterior probabilities of base pairing are obtained from the model via a dynamic programming algorithm called PARTS. The advantage of the more general structural alignment of PARTS is seen in secondary structure predictions for the RNase P family. For this family, the PARTS MAP predictions of secondary structures and alignment perform significantly better than prior methods that utilize a more restrictive structural alignment model. For the tRNA and 5S rRNA families, the richer structural alignment model of PARTS does not offer a benefit and the method therefore performs comparably with existing alternatives. For all RNA families studied, the posterior probability estimates obtained from PARTS offer an improvement over posterior probability estimates from a single sequence prediction. When considering the base pairings predicted over a threshold value of confidence, the combination of sensitivity and positive predictive value is superior for PARTS than for the single sequence prediction. PARTS source code is available for download under the GNU public license at http://rna.urmc.rochester.edu. PMID:18304945
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Smith, R. Scott; May, Robert A.; Kay, Bruce D.
2016-03-03
The desorption kinetics for Ar, Kr, Xe, N2, O2, CO, methane, ethane, and propane from grapheme covered Pt(111) and amorphous solid water (ASW) surfaces are investigated using temperature programmed desorption (TPD). The TPD spectra for all of the adsorbates from graphene have well-resolved first, second, third, and multi- layer desorption peaks. The alignment of the leading edges is consistent the zero-order desorption for all of the adsorbates. An Arrhenius analysis is used to obtain desorption energies and prefactors for desorption from graphene for all of the adsorbates. In contrast, the leading desorption edges for the adsorbates from ASW do notmore » align (for coverages < 2 ML). The non-alignment of TPD leading edges suggests that there are multiple desorption binding sites on the ASW surface. Inversion analysis is used to obtain the coverage dependent desorption energies and prefactors for desorption from ASW for all of the adsorbates.« less
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NASA Astrophysics Data System (ADS)
Basu, Rajratan
2017-07-01
A small quantity of monolayer graphene flakes is doped in a nematic liquid crystal (LC), and the effective polar anchoring strength coefficient between the LC and the alignment substrate is found to increase by an order of magnitude. The hexagonal pattern of graphene can interact with the LC's benzene rings via π -π electron stacking, enabling the LC to anchor to the graphene surface homogeneously (i.e., planar anchoring). When the LC cell is filled with the graphene-doped LC, some graphene flakes are preferentially attached to the alignment layer and modify the substrate's anchoring property. These spontaneously deposited graphene flakes promote planar anchoring at the substrate and the polar anchoring energy at alignment layer is enhanced significantly. The enhanced anchoring energy is found to impact favorably on the electro-optic response of the LC. Additional studies reveal that the nematic electro-optic switching is significantly faster in the LC-graphene hybrid than that of the pure LC.
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Kassen, Aaron G.; White, Emma M. H.; Tang, Wei; ...
2017-07-14
We present economic uncertainty in the rare earth (RE) permanent magnet marketplace, as well as in an expanding electric drive vehicle market that favors permanent magnet alternating current synchronous drive motors, motivated renewed research in RE-free permanent magnets like “alnico,” an Al-Ni-Co-Fe alloy. Thus, high-pressure, gas-atomized isotropic type-8H pre-alloyed alnico powder was compression molded with a clean burn-out binder to near-final shape and sintered to density >99% of cast alnico 8 (full density of 7.3 g/cm 3). To produce aligned sintered alnico magnets for improved energy product and magnetic remanence, uniaxial stress was attempted to promote controlled grain growth, avoidingmore » directional solidification that provides alignment in alnico 9. Lastly, successful development of solid-state powder processing may enable anisotropically aligned alnico magnets with enhanced energy density to be mass-produced.« less
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ERIC Educational Resources Information Center
Raska, David; Keller, Eileen Weisenbach; Shaw, Doris
2014-01-01
Curriculum-Faculty-Reinforcement (CFR) alignment is an alignment between fundamental marketing concepts that are integral to the mastery of knowledge expected of our marketing graduates, their perceived importance by the faculty, and their level of reinforcement throughout core marketing courses required to obtain a marketing degree. This research…
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NASA Astrophysics Data System (ADS)
Lu, J.-C.; Liao, W.-H.; Tung, Y.-C.
2012-07-01
Polydimethylsiloxane (PDMS) microfluidic device is one of the most essential techniques that advance microfluidics research in recent decades. PDMS is broadly exploited to construct microfluidic devices due to its unique and advantageous material properties. To realize more functionalities, PDMS microfluidic devices with multi-layer architectures, especially those with sandwiched membranes, have been developed for various applications. However, existing alignment methods for device fabrication are mainly based on manual observations, which are time consuming, inaccurate and inconsistent. This paper develops a magnet-assisted alignment method to enhance device-level alignment accuracy and precision without complicated fabrication processes. In the developed alignment method, magnets are embedded into PDMS layers at the corners of the device. The paired magnets are arranged in symmetric positions at each PDMS layer, and the magnetic attraction force automatically pulls the PDMS layers into the aligned position during assembly. This paper also applies the method to construct a practical microfluidic device, a tunable chaotic micromixer. The results demonstrate the successful operation of the device without failure, which suggests the accurate alignment and reliable bonding achieved by the method. Consequently, the fabrication method developed in this paper is promising to be exploited to construct various membrane-sandwiched PDMS microfluidic devices with more integrated functionalities to advance microfluidics research.
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Optimization strategies for electrospun silk fibroin tissue engineering scaffolds
Meinel, Anne J.; Kubow, Kristopher E.; Klotzsch, Enrico; Garcia-Fuentes, Marcos; Smith, Michael L.; Vogel, Viola; Merkle, Hans P.; Meinel, Lorenz
2013-01-01
As a contribution to the functionality of scaffolds in tissue engineering, here we report on advanced scaffold design through introduction and evaluation of topographical, mechanical and chemical cues. For scaffolding, we used silk fibroin (SF), a well established biomaterial. Biomimetic alignment of fibers was achieved as a function of the rotational speed of the cylindrical target during electrospinning of a SF solution blended with polyethylene oxide. Seeding fibrous SF scaffolds with human mesenchymal stem cells (hMSC) demonstrated that fiber alignment could guide hMSC morphology and orientation demonstrating the impact of scaffold topography on the engineering of oriented tissues. Beyond currently established methodologies to measure bulk properties, we assessed the mechanical properties of the fibers by conducting extension at breakage experiments on the level of single fibers. Chemical modification of the scaffolds was tested using donor/acceptor fluorophore labeled fibronectin. Fluorescence resonance energy transfer imaging allowed to assess the conformation of fibronectin when adsorbed on the SF scaffolds, and demonstrated an intermediate extension level of its subunits. Biological assays based on hMSC showed enhanced cellular adhesion and spreading as a result of fibronectin adsorbed on the scaffolds. Our studies demonstrate the versatility of SF as a biomaterial to engineer modified fibrous scaffolds and underscore the use of biofunctionally relevant analytical assays to optimize fibrous biomaterial scaffolds. PMID:19233463
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Charge transfer at organic-organic heterojunctions, and remote doping of a pentacene transistor
NASA Astrophysics Data System (ADS)
Zhao, Wei
Organic-organic heterojunctions (OOHs) are the fundamental building blocks of organic devices, such as organic light-emitting diodes, organic photovoltaic cells, and photo detectors. Transport of free electrons and holes, exciton formation, recombination or dissociation, and various other physical processes all take place in OOHs. Understanding the electronic structures of OOH is critical for studying device physics and further improving the performance of organic devices. This work focuses on the electronic structure, i.e., the energy level alignment, at OOHs, investigated by ultraviolet and inverse photoemission spectroscopy (UPS and IPES). The weak interaction that generally prevails at OOH interfaces leads to small interface dipoles of 0˜0.5eV. The experimental observations on the majority of OOHs studied can be semi-quantitatively predicted by the model derived from the induced density of interface states and charge neutrality level (IDIS/CNL). However, we also find that the electronic structure of interfaces between two small-band-gap semiconductors, e.g., using copper phthalocyanine (CuPc) as the donor and a tris(thieno)-hexaazatriphenylene derivative (THAP) as the acceptor, is strongly influenced by changes in the substrate work function. In these cases, the charge transfer that takes place at the interface is governed by thermodynamic equilibrium, dominating any subtle interaction due to IDIS/CNL. The impact of doping on the energy level alignment of OOHs is also studied. The charges donated by the dopant molecules transfer from the parent doped layer to the adjacent undoped layer, taking advantage of the molecular level offset, and are then spatially separated from the dopant molecules. Remote doping, based on this charge transfer mechanism, is demonstrated with the heterojunction formed between pentacene and N,N'-diphenyl-N,N'-bis(1-naphthyl)-1,1'bisphenyl-4,4'diazine (alpha-NPD) p-doped with tris[1,2-bis(trifluoromethyl) ethane-1,2-dithiolene] (Mo(tfd)3). A remotely doped pentacene transistor, based on this type of hetero-structure, exhibits increased conductivity, decreased activation energy for carrier hopping, and enhanced mobility, compared to an undoped transistor. Another featured improvement of the remotely doped transistor is that it can be reasonably switched off by placing an undoped interlayer in the structure. Our preliminary results show chemical doping technology can potentially benefit the organic thin film transistors.
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Wu, Kaifeng; Song, Nianhui; Liu, Zheng; Zhu, Haiming; Rodríguez-Córdoba, William; Lian, Tianquan
2013-08-15
Recent studies of group II-VI colloidal semiconductor heterostuctures, such as CdSe/CdS core/shell quantum dots (QDs) or dot-in-rod nanorods, show that type II and quasi-type II band alignment can facilitate electron transfer and slow down charge recombination in QD-molecular electron acceptor complexes. To explore the general applicability of this wave function engineering approach for controlling charge transfer properties, we investigate exciton relaxation and dissociation dynamics in InP (a group III-V semiconductor) and InP/CdS core/shell (a heterostructure beween group III-V and II-VI semiconductors) QDs by transient absorption spectroscopy. We show that InP/CdS QDs exhibit a quasi-type II band alignment with the 1S electron delocalized throughout the core and shell and the 1S hole confined in the InP core. In InP-methylviologen (MV(2+)) complexes, excitons in the QD can be dissociated by ultrafast electron transfer to MV(2+) from the 1S electron level (with an average time constant of 11.4 ps) as well as 1P and higher electron levels (with a time constant of 0.39 ps), which is followed by charge recombination to regenerate the complex in its ground state (with an average time constant of 47.1 ns). In comparison, InP/CdS-MV(2+) complexes show similar ultrafast charge separation and 5-fold slower charge recombination rates, consistent with the quasi-type II band alignment in these heterostructures. This result demonstrates that wave function engineering in nanoheterostructures of group III-V and II-VI semiconductors provides a promising approach for optimizing their light harvesting and charge separation for solar energy conversion applications.
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Time-resolved stimulated emission depletion and energy transfer dynamics in two-photon excited EGFP.
Masters, T A; Robinson, N A; Marsh, R J; Blacker, T S; Armoogum, D A; Larijani, B; Bain, A J
2018-04-07
Time and polarization-resolved stimulated emission depletion (STED) measurements are used to investigate excited state evolution following the two-photon excitation of enhanced green fluorescent protein (EGFP). We employ a new approach for the accurate STED measurement of the hitherto unmeasured degree of hexadecapolar transition dipole moment alignment α 40 present at a given excitation-depletion (pump-dump) pulse separation. Time-resolved polarized fluorescence measurements as a function of pump-dump delay reveal the time evolution of α 40 to be considerably more rapid than predicted for isotropic rotational diffusion in EGFP. Additional depolarization by homo-Förster resonance energy transfer is investigated for both α 20 (quadrupolar) and α 40 transition dipole alignments. These results point to the utility of higher order dipole correlation measurements in the investigation of resonance energy transfer processes.
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Self-pressurizing Stirling engine
Bennett, Charles L.
2010-10-12
A solar thermal powered aircraft powered by heat energy from the sun. A heat engine, such as a Stirling engine, is carried by the aircraft body for producing power for a propulsion mechanism, such as a propeller. The heat engine has a thermal battery in thermal contact with it so that heat is supplied from the thermal battery. A solar concentrator, such as reflective parabolic trough, is movably connected to an optically transparent section of the aircraft body for receiving and concentrating solar energy from within the aircraft. Concentrated solar energy is collected by a heat collection and transport conduit, and heat transported to the thermal battery. A solar tracker includes a heliostat for determining optimal alignment with the sun, and a drive motor actuating the solar concentrator into optimal alignment with the sun based on a determination by the heliostat.
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Bennett, Charles L.
2007-09-18
A solar thermal powered aircraft powered by heat energy from the sun. A heat engine, such as a Stirling engine, is carried by the aircraft body for producing power for a propulsion mechanism, such as a propeller. The heat engine has a thermal battery in thermal contact with it so that heat is supplied from the thermal battery. A solar concentrator, such as reflective parabolic trough, is movably connected to an optically transparent section of the aircraft body for receiving and concentrating solar energy from within the aircraft. Concentrated solar energy is collected by a heat collection and transport conduit, and heat transported to the thermal battery. A solar tracker includes a heliostat for determining optimal alignment with the sun, and a drive motor actuating the solar concentrator into optimal alignment with the sun based on a determination by the heliostat.
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Wu, Hsin-Ju; Fong, Tsorng-Harn; Chen, Shen-Liang; Wei, Jen-Cheng; Wang, I-Jong; Wen, Chi-Chung; Chang, Chao-Yuan; Chen, Xing-Guang; Chen, Wei-Yu; Chen, Hui-Min; Horng, Juin-Lin; Wang, Yun-Hsin; Chen, Yau-Hung
2015-03-01
The objective of the current study was to investigate the effects of Ca(2+) levels on myofibril alignment during zebrafish embryogenesis. To investigate how altered cytoplasmic Ca(2+) levels affect myofibril alignment, we exposed zebrafish embryos to 2-aminothoxyldiphenyl borate (2-APB; an inositol 1,4,5-trisphosphate receptor inhibitor that reduces cytosolic Ca(2+) levels) and caffeine (a ryanodine receptor activator that enhances cytosolic Ca(2+) levels). The results demonstrated that the most evident changes in zebrafish embryos treated with 2-APB were shorter body length, curved trunk and malformed somite boundary. In contrast, such malformed phenotypes were evident neither in untreated controls nor in caffeine-treated embryos. Subtle morphological changes, including changes in muscle fibers, F-actin and ultrastructures were easily observed by staining with specific monoclonal antibodies (F59 and α-laminin), fluorescent probes (phalloidin) and by transmission electron microscopy. Our data suggested that: (1) the exposure to 2-APB and/or caffeine led to myofibril misalignment; (2) 2-APB-treated embryos displayed split and short myofibril phenotypes, whereas muscle fibers from caffeine-treated embryos were twisted and wavy; and (3) zebrafish embryos co-exposed to 2-APB and caffeine resulted in normal myofibril alignment. In conclusion, we proposed that cytosolic Ca(2+) is important for myogenesis, particularly for myofibril alignment. Copyright © 2014 John Wiley & Sons, Ltd.
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Extraordinary Interfacial Stitching between Single All-Inorganic Perovskite Nanocrystals
2018-01-01
All-inorganic cesium lead halide perovskite nanocrystals are extensively studied because of their outstanding optoelectronic properties. Being of a cubic shape and typically featuring a narrow size distribution, CsPbX3 (X = Cl, Br, and I) nanocrystals are the ideal starting material for the development of homogeneous thin films as required for photovoltaic and optoelectronic applications. Recent experiments reveal spontaneous merging of drop-casted CsPbBr3 nanocrystals, which is promoted by humidity and mild-temperature treatments and arrested by electron beam irradiation. Here, we make use of atom-resolved annular dark-field imaging microscopy and valence electron energy loss spectroscopy in a state-of-the-art low-voltage monochromatic scanning transmission electron microscope to investigate the aggregation between individual nanocrystals at the atomic level. We show that the merging process preserves the elemental composition and electronic structure of CsPbBr3 and takes place between nanocrystals of different sizes and orientations. In particular, we reveal seamless stitching for aligned nanocrystals, similar to that reported in the past for graphene flakes. Because the crystallographic alignment occurs naturally in drop-casted layers of CsPbX3 nanocrystals, our findings constitute the essential first step toward the development of large-area nanosheets with band gap energies predesigned by the nanocrystal choice—the gateway to large-scale photovoltaic applications of inorganic perovskites. PMID:29355301
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Extraordinary Interfacial Stitching between Single All-Inorganic Perovskite Nanocrystals.
Gomez, Leyre; Lin, Junhao; de Weerd, Chris; Poirier, Lucas; Boehme, Simon C; von Hauff, Elizabeth; Fujiwara, Yasufumi; Suenaga, Kazutomo; Gregorkiewicz, Tom
2018-02-14
All-inorganic cesium lead halide perovskite nanocrystals are extensively studied because of their outstanding optoelectronic properties. Being of a cubic shape and typically featuring a narrow size distribution, CsPbX 3 (X = Cl, Br, and I) nanocrystals are the ideal starting material for the development of homogeneous thin films as required for photovoltaic and optoelectronic applications. Recent experiments reveal spontaneous merging of drop-casted CsPbBr 3 nanocrystals, which is promoted by humidity and mild-temperature treatments and arrested by electron beam irradiation. Here, we make use of atom-resolved annular dark-field imaging microscopy and valence electron energy loss spectroscopy in a state-of-the-art low-voltage monochromatic scanning transmission electron microscope to investigate the aggregation between individual nanocrystals at the atomic level. We show that the merging process preserves the elemental composition and electronic structure of CsPbBr 3 and takes place between nanocrystals of different sizes and orientations. In particular, we reveal seamless stitching for aligned nanocrystals, similar to that reported in the past for graphene flakes. Because the crystallographic alignment occurs naturally in drop-casted layers of CsPbX 3 nanocrystals, our findings constitute the essential first step toward the development of large-area nanosheets with band gap energies predesigned by the nanocrystal choice-the gateway to large-scale photovoltaic applications of inorganic perovskites.
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NASA Astrophysics Data System (ADS)
Yang, Qiong; Wang, Hua-Lei; Chai, Qing-Zhen; Liu, Min-Liang
2015-09-01
Total Routhian surface (TRS) calculations for even-even N = 76 isotones with 54 ≤ Z ≤ 68 have been performed in three-dimensional (β2, γ, β4) deformation space. Calculated results of the equilibrium deformations are presented and compared with other theoretical predictions and available experimental data. The behavior of collective angular momentum shows the neutron rotation-alignment is preferred in the lighter N = 76 isotones, while for the heavier ones the proton alignment is favored. Moreover, multi-pair nucleon alignments and their competition (e.g., in 144Er) are predicted. It is pointed out that these nuclei in the N = 76 isotonic chain exhibit triaxiality or γ softness in high-spin states as well as ground states. Based on deformation-energy curves with respect to axial and non-axial quadrupole deformations, the shape instabilities are evaluated in detail and predicted, particularly in γ direction. Such instabilities are also supported by the odd- and even-spin level staggering of the observed γ bands, which is usually used to distinguish between γ-rigid and γ7-soft asymmetry. Supported by National Natural Science Foundation of China (10805040, 11175217), Foundation and Advanced Technology Research Program of Henan Province(132300410125), S & T Research Key Program of Henan Province Education Department (13A140667)
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Boundary layer polarization and voltage in the 14 MLT region
NASA Astrophysics Data System (ADS)
Lundin, R.; Yamauchi, M.; Woch, J.; Marklund, G.
1995-05-01
Viking midlatitude observations of ions and electrons in the postnoon auroral region show that field-aligned acceleration of electrons and ions with energies up to a few kiloelectron volts takes place. The characteristics of the upgoing ion beams and the local transverse electric field observed by Viking indicate that parallel ion acceleration is primarily due to a quasi-electrostatic field-aligned acceleration process below Viking altitudes, i.e., below 10,000-13,500 km. A good correlation is found between the maximum upgoing ion beam energy and the depth of the local potential well determined by the Viking electric field experiment within dayside 'ion inverted Vs.' The total transverse potential throughout the entire region near the ion inverted Vs. is generally much higher than the field-aligned potential and may reach well above 10 kV. However, the detailed mapping of the transverse potential out to the boundary layer, a fundamental issue which remains controversial, was not attempted here. An important finding in this study is the strong correlation between the maximum up going ion beam energy of dayside ion inverted Vs and the solar wind velocity. This suggests a direct coupling of the solar wind plasma dynamo/voltage generator to the region of field-aligned particle acceleration. The fact that the center of dayside ion inverted Vs coincide with convection reversals/flow stagnation and upward Birkeland currents on what appears to be closed field lines (Woch et al., 1993), suggests that field-aligned potential structures connect to the inner part of an MHD dyanmo in the low-latitude boundary layer. Thus the Viking observations substantiate the idea of a solar wind induced boundary layer polarization where negatively charged perturbations in the postnoon sector persistently develops along the magnetic field lines, establishing accelerating potential drops along the geomagnetic field lines in the 0.5-10 kV range.
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Energy release in solar flares
NASA Technical Reports Server (NTRS)
Brown, John C.; Correia, Emilia; Farnik, Frantisek; Garcia, Howard; Henoux, Jean-Claude; La Rosa, Ted N.; Machado, Marcos E. (Compiler); Nakajima, Hiroshi; Priest, Eric R.
1994-01-01
Team 2 of the Ottawa Flares 22 Workshop dealt with observational and theoretical aspects of the characteristics and processes of energy release in flares. Main results summarized in this article stress the global character of the flaring phenomenon in active regions, the importance of discontinuities in magnetic connectivity, the role of field-aligned currents in free energy storage, and the fragmentation of energy release in time and space.
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High volume production of nanostructured materials
Ripley, Edward B [Knoxville, TN; Morrell, Jonathan S [Knoxville, TN; Seals, Roland D [Oak Ridge, TN; Ludtka, Gerard M [Oak Ridge, TN
2009-10-13
A system and method for high volume production of nanoparticles, nanotubes, and items incorporating nanoparticles and nanotubes. Microwave, radio frequency, or infrared energy vaporizes a metal catalyst which, as it condenses, is contacted by carbon or other elements such as silicon, germanium, or boron to form agglomerates. The agglomerates may be annealed to accelerate the production of nanotubes. Magnetic or electric fields may be used to align the nanotubes during their production. The nanotubes may be separated from the production byproducts in aligned or non-aligned configurations. The agglomerates may be formed directly into tools, optionally in compositions that incorporate other materials such as abrasives, binders, carbon-carbon composites, and cermets.
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Methods for high volume production of nanostructured materials
Ripley, Edward B [Knoxville, TN; Morrell, Jonathan S [Knoxville, TN; Seals, Roland D [Oak Ridge, TN; Ludtka, Gerald M [Oak Ridge, TN
2011-03-22
A system and method for high volume production of nanoparticles, nanotubes, and items incorporating nanoparticles and nanotubes. Microwave, radio frequency, or infrared energy vaporizes a metal catalyst which, as it condenses, is contacted by carbon or other elements such as silicon, germanium, or boron to form agglomerates. The agglomerates may be annealed to accelerate the production of nanotubes. Magnetic or electric fields may be used to align the nanotubes during their production. The nanotubes may be separated from the production byproducts in aligned or non-aligned configurations. The agglomerates may be formed directly into tools, optionally in compositions that incorporate other materials such as abrasives, binders, carbon-carbon composites, and cermets.
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Bargsten, Clayton; Hollinger, Reed; Capeluto, Maria Gabriela
Ultrahigh-energy density (UHED) matter, characterized by energy densities >1 × 10 8 J cm –3 and pressures greater than a gigabar, is encountered in the center of stars and inertial confinement fusion capsules driven by the world’s largest lasers. Similar conditions can be obtained with compact, ultrahigh contrast, femtosecond lasers focused to relativistic intensities onto targets composed of aligned nanowire arrays. We report the measurement of the key physical process in determining the energy density deposited in high-aspect-ratio nanowire array plasmas: the energy penetration. By monitoring the x-ray emission from buried Co tracer segments in Ni nanowire arrays irradiated atmore » an intensity of 4 × 10 19 W cm –2, we demonstrate energy penetration depths of several micrometers, leading to UHED plasmas of that size. As a result, relativistic three-dimensional particle-in-cell simulations, validated by these measurements, predict that irradiation of nanostructures at intensities of >1 × 10 22 W cm –2 will lead to a virtually unexplored extreme UHED plasma regime characterized by energy densities in excess of 8 × 10 10 J cm –3, equivalent to a pressure of 0.35 Tbar.« less
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Bargsten, Clayton; Hollinger, Reed; Capeluto, Maria Gabriela
Ultra-high-energy-density (UHED) matter, characterized by energy densities > 1 x 10 8 J cm -3 and pressures greater than a gigabar, is encountered in the center of stars and in inertial confinement fusion capsules driven by the world’s largest lasers. Similar conditions can be obtained with compact, ultra-high contrast, femtosecond lasers focused to relativistic intensities onto targets composed of aligned nanowire arrays. Here we report the measurement of the key physical process in determining the energy density deposited in high aspect ratio nanowire array plasmas: the energy penetration. By monitoring the x-ray emission from buried Co tracer segments in Nimore » nanowire arrays irradiated at an intensity of 4 x 10 19 W cm -2, we demonstrate energy penetration depths of several μm, leading to UHED plasmas of that size. Relativistic 3D particle-in-cell-simulations, validated by these measurements, predict that irradiation of nanostructures at intensities of > 1 x 10 22 W cm -2 will lead to a virtually unexplored extreme UHED plasma regime characterized by energy densities in excess of 8 x 10 10 J cm -3, equivalent to a pressure of 0.35 Tbar.« less
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Bargsten, Clayton; Hollinger, Reed; Capeluto, Maria Gabriela; ...
2017-01-11
Ultrahigh-energy density (UHED) matter, characterized by energy densities >1 × 10 8 J cm –3 and pressures greater than a gigabar, is encountered in the center of stars and inertial confinement fusion capsules driven by the world’s largest lasers. Similar conditions can be obtained with compact, ultrahigh contrast, femtosecond lasers focused to relativistic intensities onto targets composed of aligned nanowire arrays. We report the measurement of the key physical process in determining the energy density deposited in high-aspect-ratio nanowire array plasmas: the energy penetration. By monitoring the x-ray emission from buried Co tracer segments in Ni nanowire arrays irradiated atmore » an intensity of 4 × 10 19 W cm –2, we demonstrate energy penetration depths of several micrometers, leading to UHED plasmas of that size. As a result, relativistic three-dimensional particle-in-cell simulations, validated by these measurements, predict that irradiation of nanostructures at intensities of >1 × 10 22 W cm –2 will lead to a virtually unexplored extreme UHED plasma regime characterized by energy densities in excess of 8 × 10 10 J cm –3, equivalent to a pressure of 0.35 Tbar.« less
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Bargsten, Clayton; Hollinger, Reed; Capeluto, Maria Gabriela; Kaymak, Vural; Pukhov, Alexander; Wang, Shoujun; Rockwood, Alex; Wang, Yong; Keiss, David; Tommasini, Riccardo; London, Richard; Park, Jaebum; Busquet, Michel; Klapisch, Marcel; Shlyaptsev, Vyacheslav N; Rocca, Jorge J
2017-01-01
Ultrahigh-energy density (UHED) matter, characterized by energy densities >1 × 10 8 J cm -3 and pressures greater than a gigabar, is encountered in the center of stars and inertial confinement fusion capsules driven by the world's largest lasers. Similar conditions can be obtained with compact, ultrahigh contrast, femtosecond lasers focused to relativistic intensities onto targets composed of aligned nanowire arrays. We report the measurement of the key physical process in determining the energy density deposited in high-aspect-ratio nanowire array plasmas: the energy penetration. By monitoring the x-ray emission from buried Co tracer segments in Ni nanowire arrays irradiated at an intensity of 4 × 10 19 W cm -2 , we demonstrate energy penetration depths of several micrometers, leading to UHED plasmas of that size. Relativistic three-dimensional particle-in-cell simulations, validated by these measurements, predict that irradiation of nanostructures at intensities of >1 × 10 22 W cm -2 will lead to a virtually unexplored extreme UHED plasma regime characterized by energy densities in excess of 8 × 10 10 J cm -3 , equivalent to a pressure of 0.35 Tbar.
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Bargsten, Clayton; Hollinger, Reed; Capeluto, Maria Gabriela; Kaymak, Vural; Pukhov, Alexander; Wang, Shoujun; Rockwood, Alex; Wang, Yong; Keiss, David; Tommasini, Riccardo; London, Richard; Park, Jaebum; Busquet, Michel; Klapisch, Marcel; Shlyaptsev, Vyacheslav N.; Rocca, Jorge J.
2017-01-01
Ultrahigh-energy density (UHED) matter, characterized by energy densities >1 × 108 J cm−3 and pressures greater than a gigabar, is encountered in the center of stars and inertial confinement fusion capsules driven by the world’s largest lasers. Similar conditions can be obtained with compact, ultrahigh contrast, femtosecond lasers focused to relativistic intensities onto targets composed of aligned nanowire arrays. We report the measurement of the key physical process in determining the energy density deposited in high-aspect-ratio nanowire array plasmas: the energy penetration. By monitoring the x-ray emission from buried Co tracer segments in Ni nanowire arrays irradiated at an intensity of 4 × 1019 W cm−2, we demonstrate energy penetration depths of several micrometers, leading to UHED plasmas of that size. Relativistic three-dimensional particle-in-cell simulations, validated by these measurements, predict that irradiation of nanostructures at intensities of >1 × 1022 W cm−2 will lead to a virtually unexplored extreme UHED plasma regime characterized by energy densities in excess of 8 × 1010 J cm−3, equivalent to a pressure of 0.35 Tbar. PMID:28097218
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Aligning Greek-English parallel texts
NASA Astrophysics Data System (ADS)
Galiotou, Eleni; Koronakis, George; Lazari, Vassiliki
2015-02-01
In this paper, we discuss issues concerning the alignment of parallel texts written in languages with different alphabets based on an experiment of aligning texts from the proceedings of the European Parliament in Greek and English. First, we describe our implementation of the k-vec algorithm and its application to the bilingual corpus. Then the output of the algorithm is used as a starting point for an alignment procedure at a sentence level which also takes into account mark-ups of meta-information. The results of the implementation are compared to those of the application of the Church and Gale alignment algorithm on the Europarl corpus. The conclusions of this comparison can give useful insights as for the efficiency of alignment algorithms when applied to the particular bilingual corpus.
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Image Alignment for Multiple Camera High Dynamic Range Microscopy.
Eastwood, Brian S; Childs, Elisabeth C
2012-01-09
This paper investigates the problem of image alignment for multiple camera high dynamic range (HDR) imaging. HDR imaging combines information from images taken with different exposure settings. Combining information from multiple cameras requires an alignment process that is robust to the intensity differences in the images. HDR applications that use a limited number of component images require an alignment technique that is robust to large exposure differences. We evaluate the suitability for HDR alignment of three exposure-robust techniques. We conclude that image alignment based on matching feature descriptors extracted from radiant power images from calibrated cameras yields the most accurate and robust solution. We demonstrate the use of this alignment technique in a high dynamic range video microscope that enables live specimen imaging with a greater level of detail than can be captured with a single camera.
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Image Alignment for Multiple Camera High Dynamic Range Microscopy
Eastwood, Brian S.; Childs, Elisabeth C.
2012-01-01
This paper investigates the problem of image alignment for multiple camera high dynamic range (HDR) imaging. HDR imaging combines information from images taken with different exposure settings. Combining information from multiple cameras requires an alignment process that is robust to the intensity differences in the images. HDR applications that use a limited number of component images require an alignment technique that is robust to large exposure differences. We evaluate the suitability for HDR alignment of three exposure-robust techniques. We conclude that image alignment based on matching feature descriptors extracted from radiant power images from calibrated cameras yields the most accurate and robust solution. We demonstrate the use of this alignment technique in a high dynamic range video microscope that enables live specimen imaging with a greater level of detail than can be captured with a single camera. PMID:22545028
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NASA Technical Reports Server (NTRS)
Wilkerson, Gary W.; Huegele, Vinson
1998-01-01
The Marshall Space Flight Center (MSFC) has been developing a space deployable, lightweight membrane concentrator to focus solar energy into a solar furnace while remaining aligned to the sun. For an inner surface, this furnace has a cylindrical heat exchanger cavity coaligned to the optical axis; the furnace warms gas to propel the spacecraft. The membrane concentrator is a 1727 mm (68.00 in.) diameter, F/1.7 Fresnel lens. This large membrane is made from polyimide and is 0.076 mm (0.0030 in.) thick; it has the Fresnel grooves cast into it. The solar concentrator system has a super fast paraboloid reflector near the lens focus and immediately adjacent to the cylindrical exchanger cavity. The paraboloid collects the wide bandwidth and some of the solar energy scattered by the Fresnel lens. Finally, the paraboloid feeds the light into the cylinder. The Fresnel lens also possesses a narrow annular zone that focuses a reference beam toward four detectors that keep the optical system aligned to the sun; thus, occurs a refracting lens that focuses two places! The result can be summarized as a composite Fresnel lens for solar concentration and alignment.
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Homogeneous alignment of nematic liquid crystals by ion beam etched surfaces
NASA Technical Reports Server (NTRS)
Wintucky, E. G.; Mahmood, R.; Johnson, D. L.
1979-01-01
A wide range of ion beam etch parameters capable of producing uniform homogeneous alignment of nematic liquid crystals on SiO2 films are discussed. The alignment surfaces were generated by obliquely incident (angles of 5 to 25 deg) argon ions with energies in the range of 0.5 to 2.0 KeV, ion current densities of 0.1 to 0.6 mA sq cm and etch times of 1 to 9 min. A smaller range of ion beam parameters (2.0 KeV, 0.2 mA sq cm, 5 to 10 deg and 1 to 5 min.) were also investigated with ZrO2 films and found suitable for homogeneous alignment. Extinction ratios were very high (1000), twist angles were small ( or = 3 deg) and tilt-bias angles very small ( or = 1 deg). Preliminary scanning electron microscopy results indicate a parallel oriented surface structure on the ion beam etched surfaces which may determine alignment.
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Strongly aligned gas-phase molecules at free-electron lasers
Kierspel, Thomas; Wiese, Joss; Mullins, Terry; ...
2015-09-16
Here, we demonstrate a novel experimental implementation to strongly align molecules at full repetition rates of free-electron lasers. We utilized the available in-house laser system at the coherent x-ray imaging beamline at the linac coherent light source. Chirped laser pulses, i.e., the direct output from the regenerative amplifier of the Ti:Sa chirped pulse amplification laser system, were used to strongly align 2, 5-diiodothiophene molecules in a molecular beam. The alignment laser pulses had pulse energies of a few mJ and a pulse duration of 94 ps. A degree of alignment ofmore » $$\\langle {\\mathrm{cos}}^{2}{\\theta }_{2{\\rm{D}}}\\rangle =0.85$$ was measured, limited by the intrinsic temperature of the molecular beam rather than by the available laser system. With the general availability of synchronized chirped-pulse-amplified near-infrared laser systems at short-wavelength laser facilities, our approach allows for the universal preparation of molecules tightly fixed in space for experiments with x-ray pulses.« less
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Magnetic Alignment of Pulsed Solenoids Using the Pulsed Wire Method
DOE Office of Scientific and Technical Information (OSTI.GOV)
Arbelaez, D.; Madur, A.; Lipton, T.M.
2011-04-01
A unique application of the pulsed-wire measurement method has been implemented for alignment of 2.5 T pulsed solenoid magnets. The magnetic axis measurement has been shown to have a resolution of better than 25 {micro}m. The accuracy of the technique allows for the identification of inherent field errors due to, for example, the winding layer transitions and the current leads. The alignment system is developed for the induction accelerator NDCX-II under construction at LBNL, an upgraded Neutralized Drift Compression experiment for research on warm dense matter and heavy ion fusion. Precise alignment is essential for NDCX-II, since the ion beammore » has a large energy spread associated with the rapid pulse compression such that misalignments lead to corkscrew deformation of the beam and reduced intensity at focus. The ability to align the magnetic axis of the pulsed solenoids to within 100 pm of the induction cell axis has been demonstrated.« less
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Fuel cells are a commercially viable alternative for the production of "clean" energy.
Niakolas, Dimitris K; Daletou, Maria; Neophytides, Stylianos G; Vayenas, Constantinos G
2016-01-01
Fuel cells present a highly efficient and environmentally friendly alternative technology for decentralized energy production. The scope of the present study is to provide an overview of the technological and commercialization readiness level of fuel cells. Specifically, there is a brief description of their general advantages and weaknesses in correlation with various technological actions and political strategies, which are adopted towards their proper positioning in the global market. Some of the most important key performance indicators are also discussed, alongside with a few examples of broad commercialization. It is concluded that the increasing number of companies which utilize and invest on this technology, in combination with the supply chain improvements and the concomitant technological maturity and recognition, reinforce the fuel cell industry so as to become well-aligned for global success.
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External fixation techniques for distal radius fractures.
Capo, John T; Swan, Kenneth G; Tan, Virak
2006-04-01
Fractures of the distal radius are common injuries. Low-energy or high-energy mechanisms may be involved. Unstable distal radius fractures present a challenge to the treating orthopaedic surgeon. External fixation is a valuable instrument for fracture reduction and stabilization. Limited open incisions, early range of motion, and treatment of complex wounds are a few of the benefits of external fixation. Fixators may be spanning or nonbridging and may be used alone or in combination with other stabilization methods to obtain and maintain distal radius fracture reduction. Augmentation with percutaneous wires allows for optimal fracture stabilization with physiologic alignment of the wrist. Moderate distraction at the carpus does not induce postoperative stiffness. The distal radioulnar joint must be assessed and may need to be stabilized. Complications of external fixation are usually minor, but must be anticipated and treated early. Level V (expert opinion).
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NASA Astrophysics Data System (ADS)
Rocca, J.; Bargsten, C.; Hollinger, R.; Shylaptsev, V.; Wang, S.; Rockwood, A.; Wang, Y.; Keiss, D.; Capeluto, M.; Kaymak, V.; Pukhov, A.; Tommasini, R.; London, R.; Park, J.
2016-10-01
Ultra-high-energy-density (UHED) plasmas, characterized by energy densities >1 x 108 J cm-3 and pressures greater than a gigabar are encountered in the center of stars and in inertial confinement fusion capsules driven by the world's largest lasers. Similar conditions can be obtained with compact, ultra-high contrast, femtosecond lasers focused to relativistic intensities onto aligned nanowire array targets. Here we report the measurement of the key physical process in determining the energy density deposited in high aspect ratio nanowire array plasmas: the energy penetration. By monitoring the x-ray emission from buried Co tracer segments in Ni nanowire arrays irradiated at an intensity of 4 x 1019 W cm-2, we demonstrate energy penetration depths of several μm, leading to UHED plasmas of that size. Relativistic 3D particle-in-cell-simulations validated by these measurements predict that irradiation of nanostructures at increased intensity will lead to a virtually unexplored extreme UHED plasma regime characterized by energy densities in excess of 8 x 1010 J cm-3, equivalent to a pressure of 0.35 Tbar. This work was supported by the Fusion Energy Program, Office of Science of the U.S Department of Energy, and by the Defense Threat Reduction Agency.
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Phased Array Mirror Extendible Large Aperture (PAMELA) Optics Adjustment
NASA Technical Reports Server (NTRS)
1995-01-01
Scientists at Marshall's Adaptive Optics Lab demonstrate the Wave Front Sensor alignment using the Phased Array Mirror Extendible Large Aperture (PAMELA) optics adjustment. The primary objective of the PAMELA project is to develop methods for aligning and controlling adaptive optics segmented mirror systems. These systems can be used to acquire or project light energy. The Next Generation Space Telescope is an example of an energy acquisition system that will employ segmented mirrors. Light projection systems can also be used for power beaming and orbital debris removal. All segmented optical systems must be adjusted to provide maximum performance. PAMELA is an on going project that NASA is utilizing to investigate various methods for maximizing system performance.
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NASA Technical Reports Server (NTRS)
Anton, R.; Poppa, H.; Flanders, D. C.
1982-01-01
The graphoepitaxial alignment of vapor-deposited discrete metal crystallites is investigated in the nucleation and growth stages and during annealing by in situ UHV/TEM techniques. Various stages of nucleation, growth and coalescence of vapor deposits of Au, Ag, Pb, Sn, and Bi on amorphous, topographically structured C substrates are analyzed by advanced dark-field techniques to detect preferred local orientations. It is found that the topography-induced orientation of metal crystallites depends strongly on their mobility and their respective tendency to develop pronounced crystallographic shapes. Lowering of the average surface free energies and increasing the crystallographic surface energy anisotropies cause generally improved graphoepitaxial alignments.
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Artificial stimulation of auroral electron acceleration by intense field aligned currents
NASA Technical Reports Server (NTRS)
Holmgren, G.; Bostrom, R.; Kelley, M. C.; Kintner, P. M.; Lundin, R.; Bering, E. A.; Sheldon, W. R.; Fahleson, U. V.
1979-01-01
A cesium-doped high explosion was detonated at 165 km altitude in the auroral ionosphere during quiet conditions. An Alfven wave pulse with a 200-mV/m electric field was observed, with the peak occurring 135 ms after the explosion at a distance of about 1 km. The count rate of fixed energy 2-keV electron detectors abruptly increased at 140 ms, peaked at 415 ms, and indicated a downward field-aligned beam of accelerated electrons. An anomalously high-field aligned beam of backscattered electrons was also detected. The acceleration is interpreted as due to production of an electrostatic shock or double layer between 300 and 800 km altitude. The structure was probably formed by an instability of the intense field-aligned currents in the Alfven wave launched by the charge-separation electric field due to the explosion.
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Hashemifar, Somaye; Xu, Jinbo
2014-09-01
High-throughput experimental techniques have produced a large amount of protein-protein interaction (PPI) data. The study of PPI networks, such as comparative analysis, shall benefit the understanding of life process and diseases at the molecular level. One way of comparative analysis is to align PPI networks to identify conserved or species-specific subnetwork motifs. A few methods have been developed for global PPI network alignment, but it still remains challenging in terms of both accuracy and efficiency. This paper presents a novel global network alignment algorithm, denoted as HubAlign, that makes use of both network topology and sequence homology information, based upon the observation that topologically important proteins in a PPI network usually are much more conserved and thus, more likely to be aligned. HubAlign uses a minimum-degree heuristic algorithm to estimate the topological and functional importance of a protein from the global network topology information. Then HubAlign aligns topologically important proteins first and gradually extends the alignment to the whole network. Extensive tests indicate that HubAlign greatly outperforms several popular methods in terms of both accuracy and efficiency, especially in detecting functionally similar proteins. HubAlign is available freely for non-commercial purposes at http://ttic.uchicago.edu/∼hashemifar/software/HubAlign.zip. Supplementary data are available at Bioinformatics online. © The Author 2014. Published by Oxford University Press.
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GPP Webinar: Beyond Demonstration Projects: How Universities Can Use Mid-Scale Solar
The Green Power Partnership hosts webinars on a regular basis that explore a variety of topics. This webinar provided a forum to learn about new, not-yet-built renewable energy projects that may align with their energy, environmental, and financial object
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ERIC Educational Resources Information Center
Jahnigen, Charlie
2006-01-01
As interest in green building grows, much discussion has focused on aligning a project with the principles of Leadership in Energy and Environmental Design (LEED) certification: (1) cost savings through energy and water conservation; (2) improved worker productivity; (3) health, insurance and risk-management benefits; and (4) enhanced building…
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DOT National Transportation Integrated Search
2017-05-01
The airfoil-based electromagnetic energy harvester containing parallel array motion between moving coil and : trajectory matching multi-pole magnets was investigated. The magnets were aligned in an alternatively : magnetized formation of 6 magnets to...
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NASA Astrophysics Data System (ADS)
Al-Asadi, Ahmed S.; Henley, Luke Alexander; Wasala, Milinda; Muchharla, Baleeswaraiah; Perea-Lopez, Nestor; Carozo, Victor; Lin, Zhong; Terrones, Mauricio; Mondal, Kanchan; Kordas, Krisztian; Talapatra, Saikat
2017-03-01
Carbon nanotube/metal oxide based hybrids are envisioned as high performance electrochemical energy storage electrodes since these systems can provide improved performances utilizing an electric double layer coupled with fast faradaic pseudocapacitive charge storage mechanisms. In this work, we show that high performance supercapacitor electrodes with a specific capacitance of ˜192 F/g along with a maximum energy density of ˜3.8 W h/kg and a power density of ˜ 28 kW/kg can be achieved by synthesizing zinc oxide nanowires (ZnO NWs) directly on top of aligned multi-walled carbon nanotubes (MWCNTs). In comparison to pristine MWCNTs, these constitute a 12-fold of increase in specific capacitance as well as corresponding power and energy density values. These electrodes also possess high cycling stability and were able to retain ˜99% of their specific capacitance value over 2000 charging discharging cycles. These findings indicate potential use of a MWCNT/ZnO NW hybrid material for future electrochemical energy storage applications.
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Leveque, Jean-Christophe A; Segebarth, Bradley; Schroerlucke, Samuel R; Khanna, Nitin; Pollina, John; Youssef, Jim A; Tohmeh, Antoine G; Uribe, Juan S
2018-07-01
Multicenter, retrospective, institutional-review-board -approved study at 18 institutions in the United States with 24 treating investigators. This study was designed to retrospectively assess the prevalence of spinopelvic malalignment in patients who underwent one- or two-level lumbar fusions for degenerative (nondeformity) indications and to assess the incidence of malalignment after fusion surgery as well as the rate of alignment preservation and/or correction in this population. Spinopelvic malalignment after lumbar fusion has been associated with lower postoperative health-related quality of life and elevated risk of adjacent segment failure. The prevalence of spinopelvic malalignment in short-segment degenerative lumbar fusion procedures from a large sample of patients is heretofore unreported and may lead to an under-appreciation of these factors in surgical planning and ultimate preservation or correction of alignment. Lateral preoperative and postoperative lumbar radiographs were retrospectively acquired from 578 one- or two-level lumbar fusion patients and newly measured for lumbar lordosis (LL), pelvic incidence (PI), and pelvic tilt. Patients were categorized at preop and postop time points as aligned if PI-LL < 10° or malaligned if PI-LL≥10°. Patients were grouped into categories based on their alignment progression from pre- to postoperative, with preserved (aligned to aligned), restored (malaligned to aligned), not corrected (malaligned to malaligned), and worsened (aligned to malaligned) designations. Preoperatively, 173 (30%) patients exhibited malalignment. Postoperatively, 161 (28%) of patients were malaligned. Alignment was preserved in 63%, restored in 9%, not corrected in 21%, and worsened in 7% of patients. This is the first multicenter study to evaluate the preoperative prevalence and postoperative incidence of spinopelvic malalignment in a large series of short-segment degenerative lumbar fusions, finding over 25% of patients out of alignment at both time points, suggesting that alignment preservation/restoration considerations should be incorporated into the decision-making of even degenerative lumbar spinal fusions. 3.
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Popular song and lyrics synchronization and its application to music information retrieval
NASA Astrophysics Data System (ADS)
Chen, Kai; Gao, Sheng; Zhu, Yongwei; Sun, Qibin
2006-01-01
An automatic synchronization system of the popular song and its lyrics is presented in the paper. The system includes two main components: a) automatically detecting vocal/non-vocal in the audio signal and b) automatically aligning the acoustic signal of the song with its lyric using speech recognition techniques and positioning the boundaries of the lyrics in its acoustic realization at the multiple levels simultaneously (e.g. the word / syllable level and phrase level). The GMM models and a set of HMM-based acoustic model units are carefully designed and trained for the detection and alignment. To eliminate the severe mismatch due to the diversity of musical signal and sparse training data available, the unsupervised adaptation technique such as maximum likelihood linear regression (MLLR) is exploited for tailoring the models to the real environment, which improves robustness of the synchronization system. To further reduce the effect of the missed non-vocal music on alignment, a novel grammar net is build to direct the alignment. As we know, this is the first automatic synchronization system only based on the low-level acoustic feature such as MFCC. We evaluate the system on a Chinese song dataset collecting from 3 popular singers. We obtain 76.1% for the boundary accuracy at the syllable level (BAS) and 81.5% for the boundary accuracy at the phrase level (BAP) using fully automatic vocal/non-vocal detection and alignment. The synchronization system has many applications such as multi-modality (audio and textual) content-based popular song browsing and retrieval. Through the study, we would like to open up the discussion of some challenging problems when developing a robust synchronization system for largescale database.
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Keyshar, Kunttal; Berg, Morgann; Zhang, Xiang; ...
2017-07-19
Here, the values of the ionization energies of transition metal dichalcogenides (TMDs) are needed to assess their potential usefulness in semiconductor heterojunctions for high-performance optoelectronics. Here, we report on the systematic determination of ionization energies for three prototypical TMD monolayers (MoSe 2, WS 2, and MoS 2) on SiO 2 using photoemission electron microscopy with deep ultraviolet illumination. The ionization energy displays a progressive decrease from MoS 2, to WS 2, to MoSe 2, in agreement with predictions of density functional theory calculations. Combined with the measured energy positions of the valence band edge at the Brillouin zone center, wemore » deduce that, in the absence of interlayer coupling, a vertical heterojunction comprising any of the three TMD monolayers would form a staggered (type-II) band alignment. This band alignment could give rise to long-lived interlayer excitons that are potentially useful for valleytronics or efficient electron–hole separation in photovoltaics.« less
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Theoretical and material studies on thin-film electroluminescent devices
NASA Technical Reports Server (NTRS)
Summers, C. J.; Brennan, K. F.
1986-01-01
A theoretical study of resonant tunneling in multilayered heterostructures is presented based on an exact solution of the Schroedinger equation under the application of a constant electric field. By use of the transfer matrix approach, the transmissivity of the structure is determined as a function of the incident electron energy. The approach presented is easily extended to many layer structures where it is more accurate than other existing transfer matrix or WKB models. The transmission resonances are compared to the bound state energies calculated for a finite square well under bias using either an asymmetric square well model or the exact solution of an infinite square well under the application of an electric field. The results show good agreement with other existing models as well as with the bound state energies. The calculations were then applied to a new superlattice structure, the variablly spaced superlattice energy filter, (VSSEP) which is designed such that under bias the spatial quantization levels fully align. Based on these calculations, a new class of resonant tunneling superlattice devices can be designed.
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Optical properties of II-VI structures for solar energy utilization
NASA Astrophysics Data System (ADS)
Schrier, Joshua; Demchenko, Denis; Wang, Lin-Wang
2007-03-01
Although II-VI semiconductor materials are abundant, stable, and have direct band gaps, the band gaps are too large for optimal photovoltaic efficiency. However, staggered band alignments of pairs of these materials, and also the formation of intermediate impurity levels in the band gap (which has been demonstrated to increase the efficiency as compared to both single-junction devices), could be utilized to improve the suitability of these materials for solar energy utilization. Previous theoretical studies of these materials are limited, due to the well-known band gap underestimation by density-functional theory. To calculate the absorption spectra, we utilize a band-corrected planewave pseudopotential approach, which gives agreements of within 0.1 eV of the bulk optical gaps values. In this talk, I will present our work on predicting the optical properties of ZnO/ZnS and ZnO/ZnTe heterostructures, nanostructures, and alloys. This work was supported by U.S. Department of Energy under Contract No.DE-AC02-05CH11231 and used the resources of the National Energy Research Scientific Computing Center.
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Magnetostructural transition in Fe{sub 5}SiB{sub 2} observed with neutron diffraction
DOE Office of Scientific and Technical Information (OSTI.GOV)
Cedervall, Johan, E-mail: johan.cedervall@kemi.uu.se; Kontos, Sofia; Hansen, Thomas C.
2016-03-15
The crystal and magnetic structure of Fe{sub 5}SiB{sub 2} has been studied by a combination of X-ray and neutron diffraction. Also, the magnetocrystalline anisotropy energy constant has been estimated from magnetisation measurements. High quality samples have been prepared using high temperature synthesis and subsequent heat treatment protocols. The crystal structure is tetragonal within the space group I4/mcm and the compound behaves ferromagnetically with a Curie temperature of 760 K. At 172 K a spin reorientation occurs in the compound and the magnetic moments go from aligning along the c-axis (high T) down to the ab-plane (low T). The magnetocrystalline anisotropymore » energy constant has been estimated to 0.3 MJ/m{sup 3} at 300 K. - Highlights: • The crystal and magnetic structure of Fe{sub 5}SiB{sub 2} has been studied by diffraction. • At 172 K a spin reorientation occurs in the compound. • The magnetic moments are aligned along the c-axis at high T. • The magnetic moments are aligned in the ab-plane at low T. • The magnetocrystalline anisotropy energy constant has been estimated to 0.3 MJ/m{sup 3}.« less
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Supplying the power requirements to a sensor network using radio frequency power transfer.
Percy, Steven; Knight, Chris; Cooray, Francis; Smart, Ken
2012-01-01
Wireless power transmission is a method of supplying power to small electronic devices when there is no wired connection. One way to increase the range of these systems is to use a directional transmitting antenna, the problem with this approach is that power can only be transmitted through a narrow beam and directly forward, requiring the transmitter to always be aligned with the sensor node position. The work outlined in this article describes the design and testing of an autonomous radio frequency power transfer system that is capable of rotating the base transmitter to track the position of sensor nodes and transferring power to that sensor node. The system's base station monitors the node's energy levels and forms a charge queue to plan charging order and maintain energy levels of the nodes. Results show a radio frequency harvesting circuit with a measured S11 value of -31.5 dB and a conversion efficiency of 39.1%. Simulation and experimentation verified the level of power transfer and efficiency. The results of this work show a small network of three nodes with different storage types powered by a central base node.
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NASA Astrophysics Data System (ADS)
Foggiatto, Alexandre L.; Sakurai, Takeaki
2018-03-01
The energy-level alignment of boron subphthalocyanine chloride (SubPc)/α-sexithiophene (6T) grown on MoO3 was investigated using ultraviolet and X-ray photoelectron spectroscopy (UPS and XPS). We demonstrated that the p-doping effect generated by the MoO3 layer can induce charge transfer at the organic-organic heterojunction interface. After the deposition of 6T on MoO3, the fermi level becomes pinned close to the 6T highest occupied molecular orbital (HOMO) level and when SubPc is deposited, owing to its tail states, charge transfer occurs in order to achieve thermodynamic equilibrium. We also demonstrated that the charge transfer can be reduced by annealing the film. We suggested that the reduction of the misalignment on the film induces a reduction in the density of gap states, which controls the charge transfer.
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Ohisa, Satoru; Endo, Kohei; Kasuga, Kosuke; Suzuki, Michinori; Chiba, Takayuki; Pu, Yong-Jin; Kido, Junji
2018-02-19
We report the development of solution-processed reduced phosphomolybdic acid (rPMA) containing molybdenum oxide units for post-treatment-free hole-injection layers (HILs) in organic light-emitting devices (OLEDs). The physical and chemical properties of rPMA, including its structure, solubility in several solvents, film surface roughness, work function, and valence states, were investigated. The formation of gap states just below the Fermi level of rPMA was observed. Without any post-treatment after the formation of rPMA films, OLEDs employing rPMA as an HIL exhibited a very low driving voltage and a high luminous efficiency. The low driving voltage was attributed to the energy level alignment between the gap states formed by reduction and the HOMO level of the hole-transport layer material N,N'-bis(1-naphthyl)-N,N'-diphenyl-(1,1'-biphenyl)-4,4'-diamine.
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Yagi, Mitsuru; Hosogane, Naobumi; Watanabe, Kota; Asazuma, Takashi; Matsumoto, Morio
2016-04-01
Various factors are reported to affect the spinal alignment in degenerative lumbar scoliosis (DLS). Although trunk muscles also appear to affect spinal alignment, the role of the trunk muscles is not yet clear. The aim was to elucidate the role of the multifidus (MF) and psoas (PS) in maintaining global spinal alignment in patients with DLS. This was a multicenter retrospective matched cohort study. Surgically treated 60 paired DLS and lumbar spinal stenosis (LSS) female (120 patients), matched for age and body mass index (BMI; DLS age 68.0±6.8 vs. LSS 67.1±8.9 years; BMI 21.6±3.3 vs. 23.2±3.8 kg/m(2)), were included and were followed for at least 2 years. Spinal alignment, muscle area, and volume were measured from radiographs, magnetic resonance images (MRIs), and whole-body dual-energy X-ray absorptiometry (DXA) scans. Muscle strength was measured by grip power and peak expiratory flow (PEF). As a surrogate of muscle area, we obtained the cross-sectional area (CSA) at the L5-S level from preoperative MRIs. The MF and PS CSAs were significantly smaller in the DLS group than in the LSS group (MF 477.7±192.5 vs. 779.8±248.6 mm(2), p<.01; PS 692.3±201.2 vs. 943.4±272.4 mm(2), p=.002), whereas percentage of difference between the right and left sides was significantly larger in the DLS group (MF 18.4±30.6 vs. 2.4±3.3%, p<.01; PS 14.4±15.8 vs. 2.1±2.2%, p<.01). In the extremities, there were no significant differences in the left- or right-side lean composition and grip strength or PEF tests between the groups. Correlation coefficient tests showed moderate correlations between the MF average CSA (avCSA) and global spinal alignment and spinopelvic alignment (pelvic incidence-lumbar lordosis; R=-0.37, -0.38) in the DLS group. The MF avCSA was correlated with the postoperative progression of kyphosis at the unfused thoracic vertebrae in the DLS group (R=0.34). The CSAs of the MF and PS were significantly smaller in the DLS group. Whole-body DXA showed no significant difference in the lean composition between the groups. There were significant correlations in the DLS patients between the MF CSA and sagittal spinal alignment. These findings suggest the causal relationship between muscles and global spine alignment. Copyright © 2016 Elsevier Inc. All rights reserved.
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ERIC Educational Resources Information Center
Mohr, Cory
2008-01-01
With approximately 2,500 students dropping out of U.S. high schools every day, there exists a need to align classroom instruction with corresponding "real world" applications. In order to keep students' motivation high and help ensure high levels of validity in instruction, core curriculum instructors and career and technical education (CTE)…
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ERIC Educational Resources Information Center
Liang, Ling L.; Yuan, Haiquan
2008-01-01
This study reports findings from an analysis of the 2002 Chinese National Physics Curriculum Guidelines and the alignment between the curriculum guidelines and two most recent provincial-level 12th-grade exit examinations in China. Both curriculum guidelines and test content were represented using two-dimensional matrices (i.e., topic by level of…
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Using the graphene Moiré pattern for the trapping of C60 and homoepitaxy of graphene.
Lu, Jiong; Yeo, Pei Shan Emmeline; Zheng, Yi; Yang, Zhiyong; Bao, Qiaoliang; Gan, Chee Kwan; Loh, Kian Ping
2012-01-24
The graphene Moiré superstructure offers a complex landscape of humps and valleys to molecules adsorbing and diffusing on it. Using C(60) molecules as the classic hard sphere analogue, we examine its assembly and layered growth on this corrugated landscape. At the monolayer level, the cohesive interactions of C(60) molecules adsorbing on the Moiré lattice freeze the molecular rotation of C(60) trapped in the valley sites, resulting in molecular alignment of all similarly trapped C(60) molecules at room temperature. The hierarchy of adsorption potential well on the Moiré lattice causes diffusion-limited dendritic growth of C(60) films, as opposed to isotropic growth observed on a smooth surface like graphite. Due to the strong binding energy of the C(60) film, part of the dentritic C(60) films polymerize at 850 K and act as solid carbon sources for graphene homoepitaxy. Our findings point to the possibility of using periodically corrugated graphene in molecular spintronics due to its ability to trap and align organic molecules at room temperature. © 2011 American Chemical Society
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Track and vertex reconstruction: From classical to adaptive methods
NASA Astrophysics Data System (ADS)
Strandlie, Are; Frühwirth, Rudolf
2010-04-01
This paper reviews classical and adaptive methods of track and vertex reconstruction in particle physics experiments. Adaptive methods have been developed to meet the experimental challenges at high-energy colliders, in particular, the CERN Large Hadron Collider. They can be characterized by the obliteration of the traditional boundaries between pattern recognition and statistical estimation, by the competition between different hypotheses about what constitutes a track or a vertex, and by a high level of flexibility and robustness achieved with a minimum of assumptions about the data. The theoretical background of some of the adaptive methods is described, and it is shown that there is a close connection between the two main branches of adaptive methods: neural networks and deformable templates, on the one hand, and robust stochastic filters with annealing, on the other hand. As both classical and adaptive methods of track and vertex reconstruction presuppose precise knowledge of the positions of the sensitive detector elements, the paper includes an overview of detector alignment methods and a survey of the alignment strategies employed by past and current experiments.
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Simulation-based comprehensive benchmarking of RNA-seq aligners
Baruzzo, Giacomo; Hayer, Katharina E; Kim, Eun Ji; Di Camillo, Barbara; FitzGerald, Garret A; Grant, Gregory R
2018-01-01
Alignment is the first step in most RNA-seq analysis pipelines, and the accuracy of downstream analyses depends heavily on it. Unlike most steps in the pipeline, alignment is particularly amenable to benchmarking with simulated data. We performed a comprehensive benchmarking of 14 common splice-aware aligners for base, read, and exon junction-level accuracy and compared default with optimized parameters. We found that performance varied by genome complexity, and accuracy and popularity were poorly correlated. The most widely cited tool underperforms for most metrics, particularly when using default settings. PMID:27941783
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Rapid alignment of nanotomography data using joint iterative reconstruction and reprojection.
Gürsoy, Doğa; Hong, Young P; He, Kuan; Hujsak, Karl; Yoo, Seunghwan; Chen, Si; Li, Yue; Ge, Mingyuan; Miller, Lisa M; Chu, Yong S; De Andrade, Vincent; He, Kai; Cossairt, Oliver; Katsaggelos, Aggelos K; Jacobsen, Chris
2017-09-18
As x-ray and electron tomography is pushed further into the nanoscale, the limitations of rotation stages become more apparent, leading to challenges in the alignment of the acquired projection images. Here we present an approach for rapid post-acquisition alignment of these projections to obtain high quality three-dimensional images. Our approach is based on a joint estimation of alignment errors, and the object, using an iterative refinement procedure. With simulated data where we know the alignment error of each projection image, our approach shows a residual alignment error that is a factor of a thousand smaller, and it reaches the same error level in the reconstructed image in less than half the number of iterations. We then show its application to experimental data in x-ray and electron nanotomography.
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NASA Astrophysics Data System (ADS)
Echim, M.; Maggiolo, R.; de Keyser, J. M.; Roth, M. A.
2009-12-01
We discuss the quasi-stationary coupling between magnetospheric sharp plasma interfaces and discrete auroral arcs. The magnetospheric generator is described by a Vlasov equilibrium similar to the kinetic models of tangential discontinuities. It provides the self-consistent profile of the magnetospheric convergent electric field, Φm. A kinetic current-voltage relationship gives the field-aligned current density flowing into and out of the ionosphere as a function of the potential difference between the magnetospheric generator and the ionospheric load. The electric potential in the ionosphere, Φi, is computed from the current continuity equation taking into account the variation of the Pedersen conductance, ΣP, with the energy flux of the precipitating magnetospheric electrons (ɛem). We discuss results obtained for the interface between the Plasma Sheet Boundary Layer (PSBL) and the lobes and respectively for the inner edge of the Low Latitude Boundary Layer (LLBL). This type of interfaces provides a field-aligned potential drop, ΔΦ=Φi-Φm, of the order of several kilovolts and field-aligned current densities, j||, of the order of tens of μA/m2 . The precipitating particles are confined in thin regions whose thickness is of the order of several kilometers at 200 km altitude. We show that visible auroral arcs form when the velocity shear across the generator magnetospheric plasma interface is above a threshold depending also on the kinetic properties of the generator. Brighter arcs forms for larger velocity shear in the magnetospheric generator. The field-aligned potential drop tends to decrease when the density gradient across the interface increases. Conjugated observations on April 28, 2001 by Cluster and DMSP-F14 give us the opportunity to validate the model with data gathered simultaneously below and above the acceleration region. The magnetospheric module of the coupling model provides a good estimation of the plasma parameters measured by Cluster across the magnetospheric interface: the electric potential, the plasma density and the parallel flux of downgoing electrons and upgoing Oxygen ions. The results of the ionospheric module of the model are in good agreement with the DMSP-F14 measurements of the field-aligned current density, the flux of precipitating energy and the accelerating field-aligned potential drop. A synthetic electron energy spectrum derived from the computed field-aligned potential drop retrieves the spatial scale and spectral width of the inverted-V event observed by DMSP-F14.
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Alignment of multiradiation isocenters for megavoltage photon beam
Zhang, Yin; Ding, Kai; Cowan, Garth; Tryggestad, Erik; Armour, Elwood
2015-01-01
The accurate measurement of the linear accelerator (linac) radiation isocenter is critical, especially for stereotactic treatment. Traditional quality assurance (QA) procedure focuses on the measurement of single radiation isocenter, usually of 6 megavoltage (MV) photon beams. Single radiation isocenter is also commonly assumed in treatment planning systems (TPS). Due to different flattening filters and bending magnet and steering parameters, the radiation isocenter of one energy mode can deviate from another if no special effort was devoted. We present the first experience of the multiradiation isocenters alignment on an Elekta linac, as well as its corresponding QA procedure and clinical impact. An 8 mm ball‐bearing (BB) phantom was placed at the 6 MV radiation isocenter using an Elekta isocenter search algorithm, based on portal images. The 3D radiation isocenter shifts of other photon energy modes relative to the 6 MV were determined. Beam profile scanning for different field sizes was used as an independent method to determine the 2D multiradiation isocenters alignment. To quantify the impact of radiation isocenter offset on targeting accuracy, the 10 MV radiation isocenter was manually offset from that for 6 MV by adjusting the bending magnet current. Because our table isocenter was mechanically aligned to the 6 MV radiation isocenter, the deviation of the table isocentric rotation from the "shifted" 10 MV radiation isocenter after bending magnet adjustment was assessed. Winston‐Lutz test was also performed to confirm the overall radiation isocenter positioning accuracy for all photon energies. The portal image method showed the radiation isocenter of the 10 MV flattening filter‐free mode deviated from others before beam parameter adjustment. After the adjustment, the deviation was greatly improved from 0.96 to 0.35 mm relative to the 6 MV radiation isocenter. The same finding was confirmed by the profile‐scanning method. The maximum deviation of the table isocentric rotation from the 10 MV radiation isocenter was observed to linearly increase with the offset between 6 and 10 MV radiation isocenter; 1 mm radiation isocenter offset can translate to almost 2 mm maximum deviation of the table isocentric rotation from the 10 MV radiation isocenter. The alignment of the multiradiation isocenters is particularly important for high‐precision radiotherapy. Our study provides the medical physics community with a quantitative measure of the multiradiation isocenters alignment. A routine QA method should be considered, to examine the radiation isocenters alignment during the linac acceptance. PACS number: 87.55.Qr, 87.56.bd, 87.56.Fc PMID:26699586
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Modeling electromagnetic ion cyclotron waves in the inner magnetosphere
NASA Astrophysics Data System (ADS)
Gamayunov, Konstantin; Engebretson, Mark; Zhang, Ming; Rassoul, Hamid
The evolution of He+-mode electromagnetic ion cyclotron (EMIC) waves is studied inside the geostationary orbit using our global model of ring current (RC) ions, electric field, plasmasphere, and EMIC waves. In contrast to the approach previously used by Gamayunov et al. [2009], however, we do not use the bounce-averaged wave kinetic equation but instead use a complete, non bounce-averaged, equation to model the evolution of EMIC wave power spectral density, including off-equatorial wave dynamics. The major results of our study can be summarized as follows. (1) The thermal background level for EMIC waves is too low to allow waves to grow up to the observable level during one pass between the “bi-ion latitudes” (the latitudes where the given wave frequency is equal to the O+-He+ bi-ion frequency) in conjugate hemispheres. As a consequence, quasi-field-aligned EMIC waves are not typically produced in the model if the thermal background level is used, but routinely observed in the Earth’s magnetosphere. To overcome this model-observation discrepancy we suggest a nonlinear energy cascade from the lower frequency range of ultra low frequency waves into the frequency range of EMIC wave generation as a possible mechanism supplying the needed level of seed fluctuations that guarantees growth of EMIC waves during one pass through the near equatorial region. The EMIC wave development from a suprathermal background level shows that EMIC waves are quasi-field-aligned near the equator, while they are oblique at high latitudes, and the Poynting flux is predominantly directed away from the near equatorial source region in agreement with observations. (2) An abundance of O+ strongly controls the energy of oblique He+-mode EMIC waves that propagate to the equator after their reflection at “bi-ion latitudes”, and so it controls a fraction of wave energy in the oblique normals. (3) The RC O+ not only causes damping of the He+-mode EMIC waves but also causes wave generation in the region of highly oblique wave normal angles, typically for theta > 82deg, where a growth rate gamma > 0.01 rad/s is frequently observed. The instability is driven by the loss-cone feature in the RC O+ distribution function. (4) The oblique and intense He+-mode EMIC waves generated by RC O+ in the region L ˜ 2-3 may have an implication to the energetic particle loss in the inner radiation belt. Acknowledgments: This paper is based upon work supported by the National Science Foundation under Grant Number AGS-1203516.
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Patton, Gail Y.; Torgerson, Darrel D.
1987-01-01
An alignment reference device provides a collimated laser beam that minimizes angular deviations therein. A laser beam source outputs the beam into a single mode optical fiber. The output end of the optical fiber acts as a source of radiant energy and is positioned at the focal point of a lens system where the focal point is positioned within the lens. The output beam reflects off a mirror back to the lens that produces a collimated beam.
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2006-12-01
aligned CNT films were prepared by pyrolyzing iron (II) phthalocyanine under Ar/H2 at 900°C as described in details elsewhere16. The average diameter...zone. Keywords: thermal conductivity, carbon nanotubes The unique properties of carbon nanotubes ( CNTs ) have generated interest amongst many...structure and high aspect ratio. These 2 unique properties make CNTs the material of choice for numerous applications like sensors5, actuators6, energy
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Rankline-Brayton engine powered solar thermal aircraft
Bennett, Charles L [Livermore, CA
2012-03-13
A solar thermal powered aircraft powered by heat energy from the sun. A Rankine-Brayton hybrid cycle heat engine is carried by the aircraft body for producing power for a propulsion mechanism, such as a propeller or other mechanism for enabling sustained free flight. The Rankine-Brayton engine has a thermal battery, preferably containing a lithium-hydride and lithium mixture, operably connected to it so that heat is supplied from the thermal battery to a working fluid. A solar concentrator, such as reflective parabolic trough, is movably connected to an optically transparent section of the aircraft body for receiving and concentrating solar energy from within the aircraft. Concentrated solar energy is collected by a heat collection and transport conduit, and heat transported to the thermal battery. A solar tracker includes a heliostat for determining optimal alignment with the sun, and a drive motor actuating the solar concentrator into optimal alignment with the sun based on a determination by the heliostat.
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Rankine-Brayton engine powered solar thermal aircraft
Bennett, Charles L [Livermore, CA
2009-12-29
A solar thermal powered aircraft powered by heat energy from the sun. A Rankine-Brayton hybrid cycle heat engine is carried by the aircraft body for producing power for a propulsion mechanism, such as a propeller or other mechanism for enabling sustained free flight. The Rankine-Brayton engine has a thermal battery, preferably containing a lithium-hydride and lithium mixture, operably connected to it so that heat is supplied from the thermal battery to a working fluid. A solar concentrator, such as reflective parabolic trough, is movably connected to an optically transparent section of the aircraft body for receiving and concentrating solar energy from within the aircraft. Concentrated solar energy is collected by a heat collection and transport conduit, and heat transported to the thermal battery. A solar tracker includes a heliostat for determining optimal alignment with the sun, and a drive motor actuating the solar concentrator into optimal alignment with the sun based on a determination by the heliostat.
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Time-resolved stimulated emission depletion and energy transfer dynamics in two-photon excited EGFP
NASA Astrophysics Data System (ADS)
Masters, T. A.; Robinson, N. A.; Marsh, R. J.; Blacker, T. S.; Armoogum, D. A.; Larijani, B.; Bain, A. J.
2018-04-01
Time and polarization-resolved stimulated emission depletion (STED) measurements are used to investigate excited state evolution following the two-photon excitation of enhanced green fluorescent protein (EGFP). We employ a new approach for the accurate STED measurement of the hitherto unmeasured degree of hexadecapolar transition dipole moment alignment ⟨α40 ⟩ present at a given excitation-depletion (pump-dump) pulse separation. Time-resolved polarized fluorescence measurements as a function of pump-dump delay reveal the time evolution of ⟨α40 ⟩ to be considerably more rapid than predicted for isotropic rotational diffusion in EGFP. Additional depolarization by homo-Förster resonance energy transfer is investigated for both ⟨α20 ⟩ (quadrupolar) and ⟨α40 ⟩ transition dipole alignments. These results point to the utility of higher order dipole correlation measurements in the investigation of resonance energy transfer processes.
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NASA Technical Reports Server (NTRS)
Frank, L. A.; Saflekos, N. A.; Ackerson, K. L.
1975-01-01
Comprehensive measurements of the angular distributions and energy spectra of electron intensities with electrostatic analyzer arrays on board the low-altitude satellite Injun 5 are reported. These are for the post-midnight sector of the auroral zones during the high-intensity events accompanying magnetic substorms. Precipitation features on closed terrestrial field lines well equatorward of the trapping boundary for energetic electrons with E greater than 45 keV were examined. No evidences of maxima in the differential energy spectra or of strongly field-aligned currents which are indicative of quasi-static electric fields aligned parallel to the geomagnetic field were found. Precipitation of low-energy electron intensities fluctuated on time scales greater than 2 seconds as viewed at the satellite position. This precipitation was characterized by isotropy for all pitch angles outside the atmospheric backscatter cone.
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NASA Astrophysics Data System (ADS)
Chen, Jincai; Jin, Guodong; Zhang, Jian
2016-03-01
The rotational motion and orientational distribution of ellipsoidal particles in turbulent flows are of significance in environmental and engineering applications. Whereas the translational motion of an ellipsoidal particle is controlled by the turbulent motions at large scales, its rotational motion is determined by the fluid velocity gradient tensor at small scales, which raises a challenge when predicting the rotational dispersion of ellipsoidal particles using large eddy simulation (LES) method due to the lack of subgrid scale (SGS) fluid motions. We report the effects of the SGS fluid motions on the orientational and rotational statistics, such as the alignment between the long axis of ellipsoidal particles and the vorticity, the mean rotational energy at various aspect ratios against those obtained with direct numerical simulation (DNS) and filtered DNS. The performances of a stochastic differential equation (SDE) model for the SGS velocity gradient seen by the particles and the approximate deconvolution method (ADM) for LES are investigated. It is found that the missing SGS fluid motions in LES flow fields have significant effects on the rotational statistics of ellipsoidal particles. Alignment between the particles and the vorticity is weakened; and the rotational energy of the particles is reduced in LES. The SGS-SDE model leads to a large error in predicting the alignment between the particles and the vorticity and over-predicts the rotational energy of rod-like particles. The ADM significantly improves the rotational energy prediction of particles in LES.
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Comment: Respecifying Emotional Influence
Parkinson, Brian
2017-01-01
To what extent does the level of overlap between social appraisal and social referencing depend upon the particular definitions adopted when following different research agendas? I argue that processes of both kinds fall under the more inclusive heading of relation alignment. Relation alignment also covers emotional influence that is not mediated by the communication of appraisal. Similarities, interdependences, and distinctions between these various relation-alignment processes warrant further investigation. PMID:28804511
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Comment: Respecifying Emotional Influence.
Parkinson, Brian
2017-07-01
To what extent does the level of overlap between social appraisal and social referencing depend upon the particular definitions adopted when following different research agendas? I argue that processes of both kinds fall under the more inclusive heading of relation alignment. Relation alignment also covers emotional influence that is not mediated by the communication of appraisal. Similarities, interdependences, and distinctions between these various relation-alignment processes warrant further investigation.
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Enhanced piezoresponse of highly aligned electrospun poly(vinylidene fluoride) nanofibers
NASA Astrophysics Data System (ADS)
Kang, Sung Bum; Won, Sang Hyuk; Im, Min Ji; Kim, Chan Ul; Park, Won Il; Baik, Jeong Min; Choi, Kyoung Jin
2017-09-01
Well-ordered nanostructure arrays with controlled densities can potentially improve material properties; however, their fabrication typically involves the use of complicated processing techniques. In this work, we demonstrate a uniaxial alignment procedure for fabricating poly(vinylidene fluoride) (PVDF) electrospun nanofibers (NFs) by introducing collectors with additional steps. The mechanism of the observed NF alignment, which occurs due to the concentration of lateral electric field lines around collector steps, has been elucidated via finite-difference time-domain simulations. The membranes composed of well-aligned PVDF NFs are characterized by a higher content of the PVDF β-phase, as compared to those manufactured from randomly orientated fibers. The piezoelectric energy harvester, which was fabricated by transferring well-aligned PVDF NFs onto flexible substrates with Ag electrodes attached to both sides, exhibited a 2-fold increase in the output voltage and a 3-fold increase in the output current as compared to the corresponding values obtained for the device manufactured from randomly oriented NFs. The enhanced piezoresponse observed for the aligned PVDF NFs is due to their higher β-phase content, denser structure, smaller effective radius of curvature during bending, greater applied strain, and higher fraction of contributing NFs.
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Photoinduced electron transfer at the tetrapyrrole-TiO2 interface: Effect of the energy alignment
NASA Astrophysics Data System (ADS)
Nieto-Pescador, Jesus S.
Photoinduced electron transfer is a ubiquitous process behind several physical, chemical, and biological processes. Its potential applications, ranging from solar cell technologies to photodynamic cancer therapy, require a thorough understanding of the basics of the reaction. This dissertation addresses open questions for a particular case of electron transfer processes: Heterogeneous Electron Transfer (HET). In this process, an electron is transferred between a localized donor and a multitude of delocalized acceptor states. HET between photoexcited tetrapyrroles and colloidal TiO2 has been investigated using femtosecond transient absorption spectroscopy. Specifically, this work explores the not well-understood influence of the availability of states on the HET reaction. This problem is addressed by measuring electron injection times as a function of the energy difference between the LUMO and the conduction band of TiO2. The change in the energy alignment was done using two experimental strategies. The first one employs a recently synthesized phlorin with two different excited states above the conduction band of TiO2. This molecule allows comparing HET rates from two different excited states. The second strategy measures the electron injection rates after exciting the same electronic state of a set of specially designed porphyrins. The novelty of the approach is that the difference in energy alignment is attained by the introduction of dipole groups within the bridge group of the molecule. This strategy generates a difference in energy alignment of up to 200 meV. The reported measurements were carried in a high vacuum environment with an apparatus capable of resolving sub 30 fs processes. Disentanglement of the electron transfer processes was done, after careful study of the relaxation dynamics of the molecules in solution, by monitoring the decay of the excited state absorption and the rise of the cation spectral signatures. Within our time resolution, our results show that the increase in the availability of acceptor states does not influence the electron injection dynamics. The results suggest that the injection process takes place into a spectrum of states different from those obtained by steady state calculations.
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Downsizing in the public sector: Metro-Toronto's hospitals.
Flint, Douglas H
2003-01-01
This study has two objectives. First, to predict the outcomes of a public sector downsizing; second to measure effects of downsizing at organizational and inter-organizational levels. Primary data to assess the organizational level effects was collected through interviews with senior executives at two of Metro-Toronto's hospitals. Secondary data, to assess the inter-organizational effects, was collected from government documents and media reports. Due to the exploratory nature of the study's objectives a case study method was employed. Most institutional downsizing practices aligned with successful outcomes. Procedures involved at the inter-organizational level aligned with unsuccessful outcomes and negated organizational initiatives. This resulted in an overall alignment with unsuccessful procedures. The implication, based on private sector downsizings, is that the post-downsized hospital system was more costly and less effective.
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Pseudocapacitive and hierarchically ordered porous electrode materials supercapacitors
NASA Astrophysics Data System (ADS)
Saruhan, B.; Gönüllü, Y.; Arndt, B.
2013-05-01
Commercially available double layer capacitors store energy in an electrostatic field. This forms in the form of a double layer by charged particles arranged on two electrodes consisting mostly of active carbon. Such double layer capacitors exhibit a low energy density, so that components with large capacity according to large electrode areas are required. Our research focuses on the development of new electrode materials to realize the production of electrical energy storage systems with high energy density and high power density. Metal oxide based electrodes increase the energy density and the capacitance by addition of pseudo capacitance to the static capacitance present by the double layer super-capacitor electrodes. The so-called hybrid asymmetric cell capacitors combine both types of energy storage in a single component. In this work, the production routes followed in our laboratories for synthesis of nano-porous and aligned metal oxide electrodes using the electrochemical and sputter deposition as well as anodization methods will be described. Our characterisation studies concentrate on electrodes having redox metal-oxides (e.g. MnOx and WOx) and hierarchically aligned nano-porous Li-doped TiO2-NTs. The material specific and electrochemical properties achieved with these electrodes will be presented.
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CAB-Align: A Flexible Protein Structure Alignment Method Based on the Residue-Residue Contact Area.
Terashi, Genki; Takeda-Shitaka, Mayuko
2015-01-01
Proteins are flexible, and this flexibility has an essential functional role. Flexibility can be observed in loop regions, rearrangements between secondary structure elements, and conformational changes between entire domains. However, most protein structure alignment methods treat protein structures as rigid bodies. Thus, these methods fail to identify the equivalences of residue pairs in regions with flexibility. In this study, we considered that the evolutionary relationship between proteins corresponds directly to the residue-residue physical contacts rather than the three-dimensional (3D) coordinates of proteins. Thus, we developed a new protein structure alignment method, contact area-based alignment (CAB-align), which uses the residue-residue contact area to identify regions of similarity. The main purpose of CAB-align is to identify homologous relationships at the residue level between related protein structures. The CAB-align procedure comprises two main steps: First, a rigid-body alignment method based on local and global 3D structure superposition is employed to generate a sufficient number of initial alignments. Then, iterative dynamic programming is executed to find the optimal alignment. We evaluated the performance and advantages of CAB-align based on four main points: (1) agreement with the gold standard alignment, (2) alignment quality based on an evolutionary relationship without 3D coordinate superposition, (3) consistency of the multiple alignments, and (4) classification agreement with the gold standard classification. Comparisons of CAB-align with other state-of-the-art protein structure alignment methods (TM-align, FATCAT, and DaliLite) using our benchmark dataset showed that CAB-align performed robustly in obtaining high-quality alignments and generating consistent multiple alignments with high coverage and accuracy rates, and it performed extremely well when discriminating between homologous and nonhomologous pairs of proteins in both single and multi-domain comparisons. The CAB-align software is freely available to academic users as stand-alone software at http://www.pharm.kitasato-u.ac.jp/bmd/bmd/Publications.html.
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The Rail Alignment Environmental Impact Statement: An Update
DOE Office of Scientific and Technical Information (OSTI.GOV)
R. Sweeney
2005-01-20
On July 23,2002, the President of the United States signed into law a joint resolution of the United States Congress designating the Yucca Mountain site in Nye County, Nevada, for development as a geologic repository for the disposal of spent nuclear fuel and high-level radioactive waste. If the US. Nuclear Regulatory Commission authorizes construction of the repository and receipt and possession of spent nuclear fuel and high-level radioactive at Yucca Mountain, the U.S. Department of Energy (DOE) would be responsible for transporting these materials to the Yucca Mountain repository as part of its obligation under the Nuclear Waste Policy Act.more » Part of the site recommendation decision included the analysis of a nation-wide shipping campaign to the proposed repository site. The ''Final Environmental Impact Statement for a Geologic Repository for the Disposal of Spent Nuclear Fuel and High-Level Radioactive Waste at Yucca Mountain, Nye County, Nevada'' (February 2002) (Repository EIS) evaluated the potential impacts of the transportation of 70,000 Metric Tons of Heavy Metal spent nuclear fuel and high-level radioactive waste from 77 locations around the nation to the potential repository in Nevada over a 24 year shipping campaign. In the Repository EIS, DOE identified mostly rail as its preferred mode of transportation, both nationally and in the State of Nevada. In December 2003, based on public comments and the environmental analyses in the Repository EIS, DOE identified a preference for the Caliente rail corridor in Nevada. On April 8, 2004, DOE issued a Record of Decision (ROD) on the Mode of Transportation and Nevada Rail Corridor for the Disposal of Spent Nuclear Fuel and High-Level Radioactive Waste at Yucca Mountain, Nye County, Nevada. In this ROD, the DOE announced that it had decided to select the mostly rail scenario analyzed in the Repository EIS as the transportation mode both on a national basis and in the State of Nevada. Under the mostly rail scenario, the DOE would rely on a combination of rail, truck and possibly barge to transport to the repository site at Yucca Mountain up to 70,000 MTHM of spent nuclear fuel and high-level radioactive waste, with most of the spent nuclear fuel and high-level radioactive waste being transported by rail. This will ultimately require construction of a rail line in Nevada to the repository. In addition, the DOE has decided to select the Caliente rail corridor in which to examine potential alignments within which to construct that rail line. A corridor is a strip of land, approximately 400 meters (0.25 miles) wide, that encompasses one of several possible routes through which DOE could build a rail line. An alignment is the specific location of a rail line in a corridor, and would likely be 60 meters [200 feet] or less in width. Also on April 8, 2004, DOE issued a Notice of Intent to Prepare an Environmental Impact Statement for the Alignment, Construction, and Operation of a Rail Line to a Geologic Repository at Yucca Mountain, Nye County, NV. In the Notice of Intent, the Department announced its intent to prepare a Rail Alignment EIS to assist in selecting a possible alignment for construction of a rail line that would connect the repository at Yucca Mountain to an existing main rail line in Nevada. The Rail Alignment EIS also would consider the potential construction and operation of a rail-to-truck intermodal transfer facility, proposed to be located at the confluence of an existing mainline railroad and a highway, to support legal-weight truck transportation until the rail system is fully operational. This corridor is approximately 513 kilometers (319 miles) long and would cost an estimated $880 million (2001 dollars). Should DOE decide to build the Caliente corridor, it may be the longest rail line built in the United States since the Transcontinental Railroad was constructed in 1869. Some of the challenges in building this rail corridor are steep grades (the corridor crosses over 7 mountain ranges), isolated terrain, possible tunnels, and stakeholder acceptance.« less
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Centroid stabilization for laser alignment to corner cubes: designing a matched filter
DOE Office of Scientific and Technical Information (OSTI.GOV)
Awwal, Abdul A. S.; Bliss, Erlan; Brunton, Gordon
2016-11-08
Automation of image-based alignment of National Ignition Facility high energy laser beams is providing the capability of executing multiple target shots per day. One important alignment is beam centration through the second and third harmonic generating crystals in the final optics assembly (FOA), which employs two retroreflecting corner cubes as centering references for each beam. Beam-to-beam variations and systematic beam changes over time in the FOA corner cube images can lead to a reduction in accuracy as well as increased convergence durations for the template-based position detector. A systematic approach is described that maintains FOA corner cube templates and guaranteesmore » stable position estimation.« less
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Centroid stabilization for laser alignment to corner cubes: designing a matched filter
DOE Office of Scientific and Technical Information (OSTI.GOV)
Awwal, Abdul A. S.; Bliss, Erlan; Brunton, Gordon
2016-11-08
Automation of image-based alignment of NIF high energy laser beams is providing the capability of executing multiple target shots per day. One important alignment is beam centration through the second and third harmonic generating crystals in the final optics assembly (FOA), which employs two retro-reflecting corner cubes as centering references for each beam. Beam-to-beam variations and systematic beam changes over time in the FOA corner cube images can lead to a reduction in accuracy as well as increased convergence durations for the template-based position detector. A systematic approach is described that maintains FOA corner cube templates and guarantees stable positionmore » estimation.« less
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Two degrees of freedom parallel linkageto track solarthermal platforms installed on ships
NASA Astrophysics Data System (ADS)
Visa, I.; Cotorcea, A.; Moldovan, M.; Neagoe, M.
2016-08-01
Transportation is responsible at global level for one third of the total energy consumption. Solutions to reduce conventional fuel consumption are under research, to improve the systems’ efficiency and to replace the current fossil fuels. There already are several applications, usually onsmall maritime vehicles, using photovoltaic systems to cover the electric energy demand on-board andto support the owners’ commitment towards sustainability. In most cases, these systems are fixed, parallely aligned with the deck; thus, the amount of solar energy received is heavily reduced (down to 50%) as compared to the available irradiance. Large scale, feasible applications require to maximize the energy output of the solar convertors implemented on ships; using solar tracking systems is an obvious path, allowing a gain up to 35...40% in the output energy, as compared to fixed systems. Spatial limitations, continuous movement of the ship and harsh navigation condition are the main barriers in implementation. This paper proposes a solar tracking system with two degrees of freedom, for a solar thermal platform, based on a parallel linkage with sphericaljoints, considered as Multibody System. The analytical model for mobile platform position, pressure angles and a numerical example are given in the paper.
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So, Soonyong; Cha, Min Suc; Jo, Sang-Woo; Kim, Tae-Ho; Lee, Jang Yong; Hong, Young Taik
2018-06-13
It is known that uniaxially drawn perfluoronated sulfonic-acid ionomers (PFSAs) show diffusion anisotropy because of the aligned water channels along the deformation direction. We apply the uniaxially stretched membranes to vanadium redox flow batteries (VRFBs) to suppress the permeation of active species, vanadium ions through the transverse directions. The aligned water channels render much lower vanadium permeability, resulting in higher Coulombic efficiency (>98%) and longer self-discharge time (>250 h). Similar to vanadium ions, proton conduction through the membranes also decreases as the stretching ratio increases, but the thinned membranes show the enhanced voltage and energy efficiencies over the range of current density, 50-100 mA/cm 2 . Hydrophilic channel alignment of PFSAs is also beneficial for long-term cycling of VRFBs in terms of capacity retention and cell performances. This simple pretreatment of membranes offers an effective and facile way to overcome high vanadium permeability of PFSAs for VRFBs.
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Zipping, entanglement, and the elastic modulus of aligned single-walled carbon nanotube films
Won, Yoonjin; Gao, Yuan; Panzer, Matthew A.; Xiang, Rong; Maruyama, Shigeo; Kenny, Thomas W.; Cai, Wei; Goodson, Kenneth E.
2013-01-01
Reliably routing heat to and from conversion materials is a daunting challenge for a variety of innovative energy technologies––from thermal solar to automotive waste heat recovery systems––whose efficiencies degrade due to massive thermomechanical stresses at interfaces. This problem may soon be addressed by adhesives based on vertically aligned carbon nanotubes, which promise the revolutionary combination of high through-plane thermal conductivity and vanishing in-plane mechanical stiffness. Here, we report the data for the in-plane modulus of aligned single-walled carbon nanotube films using a microfabricated resonator method. Molecular simulations and electron microscopy identify the nanoscale mechanisms responsible for this property. The zipping and unzipping of adjacent nanotubes and the degree of alignment and entanglement are shown to govern the spatially varying local modulus, thereby providing the route to engineered materials with outstanding combinations of mechanical and thermal properties. PMID:24309375
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NASA Astrophysics Data System (ADS)
Amalina Raja Seman, Raja Noor; Asyadi Azam, Mohd; Ambri Mohamed, Mohd
2016-12-01
Supercapacitors are highly promising energy devices with superior charge storage performance and a long lifecycle. Construction of the supercapacitor cell, especially electrode fabrication, is critical to ensure good performance in applications. This work demonstrates direct growth of vertically aligned carbon nanotubes (CNTs) on Fe-Ni based metal alloy foils, namely SUS 310S, Inconel 600 and YEF 50, and their use in symmetric vertically aligned CNT supercapacitor electrodes. Alumina and cobalt thin film catalysts were deposited onto the foils, and then CNT growth was performed using alcohol catalytic chemical vapour deposition. By this method, vertically aligned CNTs were successfully grown and used directly as a binder-free supercapacitor electrode to deliver excellent electrochemical performance. The device showed relatively good specific capacitance, a superior rate capability and excellent cycle stability, maintaining about 96% capacitance up to 1000 cycles.
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NASA Technical Reports Server (NTRS)
Schroeder, Daniel J.
1992-01-01
The Optics Alignment Panel (OAP) was commissioned by the HST Science Working Group to determine the optimum alignment of the OTA optics. The goal was to find the position of the secondary mirror (SM) for which there is no coma or astigmatism in the camera images due to misaligned optics, either tilt or decenter. The despace position was reviewed of the SM and the optimum focus was sought. The results of these efforts are as follows: (1) the best estimate of the aligned position of the SM in the notation of HDOS is (DZ,DY,TZ,TY) = (+248 microns, +8 microns, +53 arcsec, -79 arcsec), and (2) the best focus, defined to be that despace which maximizes the fractional energy at 486 nm in a 0.1 arcsec radius of a stellar image, is 12.2 mm beyond paraxial focus. The data leading to these conclusions, and the estimated uncertainties in the final results, are presented.
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Structure-activity relationships of cannabinoids: A joint CoMFA and pseudoreceptor modelling study
NASA Astrophysics Data System (ADS)
Schmetzer, Silke; Greenidge, Paulette; Kovar, Karl-Artur; Schulze-Alexandru, Meike; Folkers, Gerd
1997-05-01
A cannabinoid pseudoreceptor model for the CB1-receptor has been constructed for 31 cannabinoids using the molecular modelling software YAK. Additionally, two CoMFA studies were performed on these ligands, the first of which was conducted prior to the building of the pseudoreceptor. Its pharmacophore is identical with the initial superposition of ligands used for pseudoreceptor construction. In contrast, the ligand alignment for the second CoMFA study was taken directly from the final cannabinoid pseudoreceptor model. This altered alignment gives markedly improved cross-validated r2 values as compared to those obtained from the original alignment with{{r}}_{{{cross}}}^2 values of 0.79 and 0.63, respectively, for five components. However, the pharmacophore alignment has the better predictive ability. Both the CoMFA and pseudoreceptor methods predict the free energy of binding of test ligands well.
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NASA Astrophysics Data System (ADS)
Choi, Hyo-Jin; Seo, Kwang-Won; Gil, Kye-Hwan; Kim, Seung-Hwan; Kang, Heung-Sik
2016-09-01
The Pohang Accelerator Laboratory's X-ray free-electron laser (PAL-XFEL), a 4 th generation light source, is currently being installed and will be completed by December 2015 so that users can be supported beginning in 2016. The PAL-XFEL equipment must continuously maintain the bunch-tobunch beam parameters (60 Hz, Energy: 10 GeV, Charge: 200 pC, Bunch Length: 60 fs, Emittance X/Y: 0.481/0.256 mm rad) in order to supply stable photons with the energy and flux appropriate for tests by beamline users. To this end, the PAL-XFEL equipment has to be kept precisely aligned (Linear Accelerator: +/- 100 μm, Undulator: +/- 50 μm). As a part of the process for installing the PAL-XFEL, a GPS-using surface geodetic network is being constructed for precise equipment measurement and alignment, and the installation of a tunnel measurement network inside the buildings is in the preparation stage; additionally, the fiducialization of major equipment is underway. After the PAL-XFEL equipment is optimized and aligned, if the ground and the buildings go through vertical changes during operation, misalignment (and tilt) of the equipment, including various magnets and RF structures, will cause errors in the electron beam's trajectory, which will lead to changes to the beam parameters. For continuous and systemic measurement of vertical changes in the buildings and monitoring of ground sinking and uplifting, the Budker Institute of Nuclear Physics (BINP) Ultrasonic-type Hydrostatic Levelling System (HLS) is to be installed and operated in all sections of the PAL-XFEL for the linear accelerator, the insertion device (undulator) and the beamline. This study will introduce the operation principle, design concept, and advantages (self-calibration) of the HLS and will outline its installation plan and operation plan.
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How the cosmic web induces intrinsic alignments of galaxies
NASA Astrophysics Data System (ADS)
Codis, S.; Dubois, Y.; Pichon, C.; Devriendt, J.; Slyz, A.
2016-10-01
Intrinsic alignments are believed to be a major source of systematics for future generation of weak gravitational lensing surveys like Euclid or LSST. Direct measurements of the alignment of the projected light distribution of galaxies in wide field imaging data seem to agree on a contamination at a level of a few per cent of the shear correlation functions, although the amplitude of the effect depends on the population of galaxies considered. Given this dependency, it is difficult to use dark matter-only simulations as the sole resource to predict and control intrinsic alignments. We report here estimates on the level of intrinsic alignment in the cosmological hydrodynamical simulation Horizon-AGN that could be a major source of systematic errors in weak gravitational lensing measurements. In particular, assuming that the spin of galaxies is a good proxy for their ellipticity, we show how those spins are spatially correlated and how they couple to the tidal field in which they are embedded. We will also present theoretical calculations that illustrate and qualitatively explain the observed signals.
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Mechanical characterization of disordered and anisotropic cellular monolayers
NASA Astrophysics Data System (ADS)
Nestor-Bergmann, Alexander; Johns, Emma; Woolner, Sarah; Jensen, Oliver E.
2018-05-01
We consider a cellular monolayer, described using a vertex-based model, for which cells form a spatially disordered array of convex polygons that tile the plane. Equilibrium cell configurations are assumed to minimize a global energy defined in terms of cell areas and perimeters; energy is dissipated via dynamic area and length changes, as well as cell neighbor exchanges. The model captures our observations of an epithelium from a Xenopus embryo showing that uniaxial stretching induces spatial ordering, with cells under net tension (compression) tending to align with (against) the direction of stretch, but with the stress remaining heterogeneous at the single-cell level. We use the vertex model to derive the linearized relation between tissue-level stress, strain, and strain rate about a deformed base state, which can be used to characterize the tissue's anisotropic mechanical properties; expressions for viscoelastic tissue moduli are given as direct sums over cells. When the base state is isotropic, the model predicts that tissue properties can be tuned to a regime with high elastic shear resistance but low resistance to area changes, or vice versa.
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Customer-Provider Strategic Alignment: A Maturity Model
NASA Astrophysics Data System (ADS)
Luftman, Jerry; Brown, Carol V.; Balaji, S.
This chapter presents a new model for assessing the maturity of a customer-provider relationship from a collaborative service delivery perspective: the Customer-Provider Strategic Alignment Maturity (CPSAM) Model. This model builds on recent research for effectively managing the customer-provider relationship in IT service outsourcing contexts and a validated model for assessing alignment across internal IT service units and their business customers within the same organization. After reviewing relevant literature by service science and information systems researchers, the six overarching components of the maturity model are presented: value measurements, governance, partnership, communications, human resources and skills, and scope and architecture. A key assumption of the model is that all of the components need be addressed to assess and improve customer-provider alignment. Examples of specific metrics for measuring the maturity level of each component over the five levels of maturity are also presented.
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, Arizona State University (2006-2008) Featured Publications Katz, J.; Cochran, J. (2015). Integrating Variable Renewable Energy to the Grid: Key Issues. 2pp. NREL Report No. NREL/FS-6A20-63033. Katz, J .; Cochran, J. (2015). Scaling Up Renewable Energy Generation: Aligning Targets and Incentives with Grid
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The Green Power Partnership hosts webinars on a regular basis that explore a variety of topics. This webinar provided a forum to learn about new, not-yet-built renewable energy projects that may align with their energy, environmental, and financial object
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Freeze cast porous barium titanate for enhanced piezoelectric energy harvesting
NASA Astrophysics Data System (ADS)
Roscow, J. I.; Zhang, Y.; Kraśny, M. J.; Lewis, R. W. C.; Taylor, J.; Bowen, C. R.
2018-06-01
Energy harvesting is an important developing technology for a new generation of self-powered sensor networks. This paper demonstrates the significant improvement in the piezoelectric energy harvesting performance of barium titanate by forming highly aligned porosity using freeze casting. Firstly, a finite element model demonstrating the effect of pore morphology and angle with respect to poling field on the poling behaviour of porous ferroelectrics was developed. A second model was then developed to understand the influence of microstructure-property relationships on the poling behaviour of porous freeze cast ferroelectric materials and their resultant piezoelectric and energy harvesting properties. To compare with model predictions, porous barium titanate was fabricated using freeze casting to form highly aligned microstructures with excellent longitudinal piezoelectric strain coefficients, d 33. The freeze cast barium titanate with 45 vol.% porosity had a d 33 = 134.5 pC N‑1 compared to d 33 = 144.5 pC N‑1 for dense barium titanate. The d 33 coefficients of the freeze cast materials were also higher than materials with uniformly distributed spherical porosity due to improved poling of the aligned microstructures, as predicted by the models. Both model and experimental data indicated that introducing porosity provides a large reduction in the permittivity () of barium titanate, which leads to a substantial increase in energy harvesting figure of merit, , with a maximum of 3.79 pm2 N‑1 for barium titanate with 45 vol.% porosity, compared to only 1.40 pm2 N‑1 for dense barium titanate. Dense and porous barium titanate materials were then used to harvest energy from a mechanical excitation by rectification and storage of the piezoelectric charge on a capacitor. The porous barium titanate charged the capacitor to a voltage of 234 mV compared to 96 mV for the dense material, indicating a 2.4-fold increase that was similar to that predicted by the energy harvesting figures of merit.
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ERIC Educational Resources Information Center
Knoeppel, Robert C.; Della Sala, Matthew R.
2015-01-01
The conceptualization and measurement of education finance equity and adequacy has engaged researchers for more than three decades. At the same time, calls for increased academic accountability and higher student achievement in K-12 public education have reached new levels at both the national and state levels. Aligning these represents an…
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Freestanding Aligned Multi-walled Carbon Nanotubes for Supercapacitor Devices
NASA Astrophysics Data System (ADS)
Moreira, João Vitor Silva; Corat, Evaldo José; May, Paul William; Cardoso, Lays Dias Ribeiro; Lelis, Pedro Almeida; Zanin, Hudson
2016-11-01
We report on the synthesis and electrochemical properties of multi-walled carbon nanotubes (MWCNTs) for supercapacitor devices. Freestanding vertically-aligned MWCNTs and MWCNT powder were grown concomitantly in a one-step chemical vapour deposition process. Samples were characterized by scanning and transmission electron microscopies and Fourier transform infrared and Raman spectroscopies. At similar film thicknesses and surface areas, the freestanding MWCNT electrodes showed higher electrochemical capacitance and gravimetric specific energy and power than the randomly-packed nanoparticle-based electrodes. This suggests that more ordered electrode film architectures facilitate faster electron and ion transport during the charge-discharge processes. Energy storage and supply or supercapacitor devices made from these materials could bridge the gap between rechargeable batteries and conventional high-power electrostatic capacitors.
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2016-01-01
A flexible and robust piezoelectric nanogenerator (NG) based on a polymer-ceramic nanocomposite structure has been successfully fabricated via a cost-effective and scalable template-assisted hydrothermal synthesis method. Vertically aligned arrays of dense and uniform zinc oxide (ZnO) nanowires (NWs) with high aspect ratio (diameter ∼250 nm, length ∼12 μm) were grown within nanoporous polycarbonate (PC) templates. The energy conversion efficiency was found to be ∼4.2%, which is comparable to previously reported values for ZnO NWs. The resulting NG is found to have excellent fatigue performance, being relatively immune to detrimental environmental factors and mechanical failure, as the constituent ZnO NWs remain embedded and protected inside the polymer matrix. PMID:27172933
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Patterned growth of carbon nanotubes on Si substrates without predeposition of metal catalysts
NASA Astrophysics Data System (ADS)
Chen, Y.; Yu, J.
2005-07-01
Aligned carbon nanotubes (CNTs) can be readily synthesized on quartz or silicon-oxide-coated Si substrates using a chemical vapor deposition method, but it is difficult to grow them on pure Si substrates without predeposition of metal catalysts. We report that aligned CNTs were grown by pyrolysis of iron phthalocyanine at 1000°C on the templates created on Si substrates with simple mechanical scratching. Scanning electron microscopy and x-ray energy spectroscopy analysis revealed that the trenches and patterns created on the surface of Si substrates were preferred nucleation sites for nanotube growth due to a high surface energy, metastable surface structure, and possible capillarity effect. A two-step pyrolysis process maintained Fe as an active catalyst.
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Bistable director alignments of nematic liquid crystals confined in frustrated substrates
NASA Astrophysics Data System (ADS)
Araki, Takeaki; Nagura, Jumpei
2017-01-01
We studied in-plane bistable alignments of nematic liquid crystals confined by two frustrated surfaces by means of Monte Carlo simulations of the Lebwohl-Lasher spin model. The surfaces are prepared with orientational checkerboard patterns, on which the director field is locally anchored to be planar yet orthogonal between the neighboring blocks. We found the director field in the bulk tends to be aligned along the diagonal axes of the checkerboard pattern, as reported experimentally [J.-H. Kim et al., Appl. Phys. Lett. 78, 3055 (2001), 10.1063/1.1371246]. The energy barrier between the two stable orientations is increased, when the system is brought to the isotropic-nematic transition temperature. Based on an elastic theory, we found that the bistability is attributed to the spatial modulation of the director field near the frustrated surfaces. As the block size is increased and/or the elastic modulus is reduced, the degree of the director inhomogeneity is increased, enlarging the energy barrier. We also found that the switching rate between the stable states is decreased when the block size is comparable to the cell thickness.
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InP and InAs nanowires hetero- and homojunctions: energetic stability and electronic properties.
Dionízio Moreira, M; Venezuela, P; Miwa, R H
2010-07-16
We performed an ab initio total energy investigation, within the density functional theory, of the energetic stability and the electronic properties of hydrogenated InAs/InP nanowire (NW) heterojunctions, as well as InAs and InP homojunctions composed of different structural arrangements, zinc-blend (zb) and wurtzite (w). For InAs/InP NW heterojunctions our results indicate that w and zb NW heterojunctions are quite similar, energetically, for thin NWs. We also examined the robustness of the abrupt interface through an atomic <--> swap at the InAs/InP interface. Our results support the formation of abrupt (non-abrupt) interfaces in w (zb) InAs/InP heterojunctions. Concerning InAs/InP NW-SLs, our results indicate a type-I band alignment, with the energy barrier at the InP layers, in accordance with experimental works. For InAs or InP zb/w homojunctions, we also found a type-I band alignment for thin NWs, however, on increasing the NW diameter both InAs and InP homojunctions exhibit a type-II band alignment.
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Scale dependence of the alignment between strain rate and rotation in turbulent shear flow
NASA Astrophysics Data System (ADS)
Fiscaletti, D.; Elsinga, G. E.; Attili, A.; Bisetti, F.; Buxton, O. R. H.
2016-10-01
The scale dependence of the statistical alignment tendencies of the eigenvectors of the strain-rate tensor ei, with the vorticity vector ω , is examined in the self-preserving region of a planar turbulent mixing layer. Data from a direct numerical simulation are filtered at various length scales and the probability density functions of the magnitude of the alignment cosines between the two unit vectors | ei.ω ̂| are examined. It is observed that the alignment tendencies are insensitive to the concurrent large-scale velocity fluctuations, but are quantitatively affected by the nature of the concurrent large-scale velocity-gradient fluctuations. It is confirmed that the small-scale (local) vorticity vector is preferentially aligned in parallel with the large-scale (background) extensive strain-rate eigenvector e1, in contrast to the global tendency for ω to be aligned in parallel with the intermediate strain-rate eigenvector [Hamlington et al., Phys. Fluids 20, 111703 (2008), 10.1063/1.3021055]. When only data from regions of the flow that exhibit strong swirling are included, the so-called high-enstrophy worms, the alignment tendencies are exaggerated with respect to the global picture. These findings support the notion that the production of enstrophy, responsible for a net cascade of turbulent kinetic energy from large scales to small scales, is driven by vorticity stretching due to the preferential parallel alignment between ω and nonlocal e1 and that the strongly swirling worms are kinematically significant to this process.
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piri, Zakieh; Raef, Behnaz; moftian, Nazila; dehghani, Mohamad; khara, Rouhallah
2017-01-01
Background and aims Business-IT Alignment Evaluation is One of the most important issues that managers should monitor and make decisions about it. Dashboard software combines data and graphical indicators to deliver at-a-glance summaries of information for users to view the state of their business and quickly respond. The aim of this study was to design a dashboard to assess the business-IT alignment strategies for hospitals organizations in Tehran University of Medical Sciences. Methods This is a functional-developmental study. Initially, we searched related databases (PubMed and ProQuest) to determine the key performance indicators of business-IT alignment for selecting the best model for dashboard designing. After selecting the Luftman model, the key indicators were extracted for designing the dashboard model. In the next stage, an electronic questionnaire was designed based on extracted indicators. This questionnaire sends to Hospital managers and IT administrators. Collected data were analyzed by Excel 2015 and displayed in dashboard page. Results The number of key performance indicators was 39. After recognition the technical requirements the dashboard was designed in Excel. The overall business-IT alignment rate in hospitals was 3.12. Amir-aalam hospital has the highest business-IT alignment rate (3.55) and vali-asr hospital has the lowest business-IT alignment rat (2.80). Conclusion Using dashboard software improves the alignment and reduces the time and energy compared with doing this process manually.
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Aspinall Courthouse: GSA's Historic Preservation and Net-Zero Renovation Case Study
DOE Office of Scientific and Technical Information (OSTI.GOV)
Chang, R.; Hayter, S.; Hotchkiss, E.
2014-10-01
The federal government is mandated with improving efficiency of buildings, incorporating renewable energy, and achieving net-zero energy operations where possible. These challenges led GSA to consider aligning historic preservation renovations with net-zero energy goals. The Wayne N. Aspinall Federal Building and U.S. Courthouse (Aspinall Courthouse), in Grand Junction, Colorado, is an example of a renovation project that aimed to accomplish both historic preservation and net-zero energy goals.
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Simonsick, Eleanor M; Chia, Chee W; Mammen, Jennifer S; Egan, Josephine M; Ferrucci, Luigi
2016-07-01
Emerging evidence suggests that mildly down-regulated thyroid function in older persons may protect and/or reflect maintained health. Using observational data collected between January 2006 and March 2014 on a volunteer sample of 602 men and women aged 68-97 years with normal thyroid function participating in the Baltimore Longitudinal Study of Aging, this study examines the concurrent relationship between reported walking ability, usual and rapid gait speed, endurance walk performance, fatigability, and reported energy level with respect to free thyroxine (FT4) within the normal range (0.76-1.50ng/dL) as a continuous variable and categorized as low (lower quartile), medium (interquartile), or high (upper quartile). Adjusting for sex, age, race, height, weight, exercise and smoking, reported walking ability, usual and rapid gait speed, 400-m time, fatigability, and reported energy level were less favorable with increasing FT4 (p = .013 to <.001). In sex-strata, similar associations were observed except for walking ability in men and energy level in women. Categorical analyses revealed that persons with low FT4 exhibited better functional mobility, fitness, and reported energy than persons with intermediate or high levels (p < .05 for all). Persons with high-normal versus medium FT4 had slower usual and rapid gait speed (p < .05) only. Older adults with low-normal FT4 exhibit better mobility, fitness, and fatigue profiles. Mildly down-regulated thyroid function appears to align with better function in old age and may serve as a biomarker of healthy longevity. Published by Oxford University Press on behalf of the Gerontological Society of America 2016.
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Coan, Heather B.; Youker, Robert T.
2017-01-01
Understanding how proteins mutate is critical to solving a host of biological problems. Mutations occur when an amino acid is substituted for another in a protein sequence. The set of likelihoods for amino acid substitutions is stored in a matrix and input to alignment algorithms. The quality of the resulting alignment is used to assess the similarity of two or more sequences and can vary according to assumptions modeled by the substitution matrix. Substitution strategies with minor parameter variations are often grouped together in families. For example, the BLOSUM and PAM matrix families are commonly used because they provide a standard, predefined way of modeling substitutions. However, researchers often do not know if a given matrix family or any individual matrix within a family is the most suitable. Furthermore, predefined matrix families may inaccurately reflect a particular hypothesis that a researcher wishes to model or otherwise result in unsatisfactory alignments. In these cases, the ability to compare the effects of one or more custom matrices may be needed. This laborious process is often performed manually because the ability to simultaneously load multiple matrices and then compare their effects on alignments is not readily available in current software tools. This paper presents SubVis, an interactive R package for loading and applying multiple substitution matrices to pairwise alignments. Users can simultaneously explore alignments resulting from multiple predefined and custom substitution matrices. SubVis utilizes several of the alignment functions found in R, a common language among protein scientists. Functions are tied together with the Shiny platform which allows the modification of input parameters. Information regarding alignment quality and individual amino acid substitutions is displayed with the JavaScript language which provides interactive visualizations for revealing both high-level and low-level alignment information. PMID:28674656
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Study on the position accuracy of a mechanical alignment system
NASA Astrophysics Data System (ADS)
Cai, Yimin
In this thesis, we investigated the precision level and established the baseline achieved by a mechanical alignment system using datums and reference surfaces. The factors which affect the accuracy of mechanical alignment system were studied and methodology was developed to suppress these factors so as to reach its full potential precision. In order to characterize the mechanical alignment system quantitatively, a new optical position monitoring system by using quadrant detectors has been developed in this thesis, it can monitor multi-dimensional degrees of mechanical workpieces in real time with high precision. We studied the noise factors inside the system and optimized the optical system. Based on the fact that one of the major limiting noise factors is the shifting of the laser beam, a noise cancellation technique has been developed successfully to suppress this noise, the feasibility of an ultra high resolution (<20 A) for displacement monitoring has been demonstrated. Using the optical position monitoring system, repeatability experiment of the mechanical alignment system has been conducted on different kinds of samples including steel, aluminum, glass and plastics with the same size 100mm x 130mm. The alignment accuracy was studied quantitatively rather than qualitatively before. In a controlled environment, the alignment precision can be improved 5 folds by securing the datum without other means of help. The alignment accuracy of an aluminum workpiece having reference surface by milling is about 3 times better than by shearing. Also we have found that sample material can have fairly significant effect on the alignment precision of the system. Contamination trapped between the datum and reference surfaces in mechanical alignment system can cause errors of registration or reduce the level of manufacturing precision. In the thesis, artificial and natural dust particles were used to simulate the real situations and their effects on system precision have been investigated. In this experiment, we discovered two effective cleaning processes.
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Energy Flow Exciting Field-Aligned Current at Substorm Expansion Onset
NASA Astrophysics Data System (ADS)
Ebihara, Y.; Tanaka, T.
2017-12-01
At substorm expansion onset, upward field-aligned currents (FACs) increase abruptly, and a large amount of electromagnetic energy starts to consume in the polar ionosphere. A question arises as to where the energy comes from. Based on the results obtained by the global magnetohydrodynamics simulation, we present energy flow and energy conversion associated with the upward FACs that manifest the onset. Our simulations show that the cusp/mantle region transmits electromagnetic energy to almost the entire region of the magnetosphere when the interplanetary magnetic field is southward. Integral curve of the Poynting flux shows a spiral moving toward the ionosphere, probably suggesting the pathway of electromagnetic energy from the cusp/mantle dynamo to the ionosphere. The near-Earth reconnection initiates three-dimensional redistribution of the magnetosphere. Flow shear in the near-Earth region results in the generation of the near-Earth dynamo and the onset FACs. The onset FACs are responsible to transport the electromagnetic energy toward the Earth. In the near-Earth region, the electromagnetic energy coming from the cusp/mantle dynamo is converted to the kinetic energy (known as bursty bulk flow) and the thermal energy (associated with high-pressure region in the inner magnetosphere). Then, they are converted to the electromagnetic energy associated with the onset FACs. A part of electromagnetic energy is stored in the lobe region during the growth phase. The release of the stored energy, together with the continuously supplied energy from the cusp/mantle dynamo, contributes to the energy supply to the ionosphere during the expansion phase.
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Evaluation of a patient specific femoral alignment guide for hip resurfacing.
Olsen, Michael; Naudie, Douglas D; Edwards, Max R; Sellan, Michael E; McCalden, Richard W; Schemitsch, Emil H
2014-03-01
A novel alternative to conventional instrumentation for femoral component insertion in hip resurfacing is a patient specific, computed tomography based femoral alignment guide. A benchside study using cadaveric femora was performed comparing a custom alignment guide to conventional instrumentation and computer navigation. A clinical series of twenty-five hip resurfacings utilizing a custom alignment guide was conducted by three surgeons experienced in hip resurfacing. Using cadaveric femora, the custom guide was comparable to conventional instrumentation with computer navigation proving superior to both. Clinical femoral component alignment accuracy was 3.7° and measured within ± 5° of plan in 20 of 24 cases. Patient specific femoral alignment guides provide a satisfactory level of accuracy and may be a better alternative to conventional instrumentation for initial femoral guidewire placement in hip resurfacing. Crown Copyright © 2014. All rights reserved.
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Rapid alignment of nanotomography data using joint iterative reconstruction and reprojection
Gürsoy, Doğa; Hong, Young P.; He, Kuan; ...
2017-09-18
As x-ray and electron tomography is pushed further into the nanoscale, the limitations of rotation stages become more apparent, leading to challenges in the alignment of the acquired projection images. Here we present an approach for rapid post-acquisition alignment of these projections to obtain high quality three-dimensional images. Our approach is based on a joint estimation of alignment errors, and the object, using an iterative refinement procedure. With simulated data where we know the alignment error of each projection image, our approach shows a residual alignment error that is a factor of a thousand smaller, and it reaches the samemore » error level in the reconstructed image in less than half the number of iterations. We then show its application to experimental data in x-ray and electron nanotomography.« less
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Method of making self-aligned lightly-doped-drain structure for MOS transistors
Weiner, Kurt H.; Carey, Paul G.
2001-01-01
A process for fabricating lightly-doped-drains (LDD) for short-channel metal oxide semiconductor (MOS) transistors. The process utilizes a pulsed laser process to incorporate the dopants, thus eliminating the prior oxide deposition and etching steps. During the process, the silicon in the source/drain region is melted by the laser energy. Impurities from the gas phase diffuse into the molten silicon to appropriately dope the source/drain regions. By controlling the energy of the laser, a lightly-doped-drain can be formed in one processing step. This is accomplished by first using a single high energy laser pulse to melt the silicon to a significant depth and thus the amount of dopants incorporated into the silicon is small. Furthermore, the dopants incorporated during this step diffuse to the edge of the MOS transistor gate structure. Next, many low energy laser pulses are used to heavily dope the source/drain silicon only in a very shallow region. Because of two-dimensional heat transfer at the MOS transistor gate edge, the low energy pulses are inset from the region initially doped by the high energy pulse. By computer control of the laser energy, the single high energy laser pulse and the subsequent low energy laser pulses are carried out in a single operational step to produce a self-aligned lightly-doped-drain-structure.
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Fabrication of aligned magnetic nanoparticles using tobamoviruses.
Kobayashi, Mime; Seki, Munetoshi; Tabata, Hitoshi; Watanabe, Yuichiro; Yamashita, Ichiro
2010-03-10
We used genetically modified tube-shaped tobamoviruses to produce 3 nm aligned magnetic nanoparticles. Amino acid residues facing the central channel of the virus were modified to increase the number of nucleation sites. Energy dispersive X-ray spectroscopy and superconducting quantum interference device analysis suggest that the particles consisted of Co-Pt alloy. The use of tobamovirus mutants is a promising approach to making a variety of components that can be applied to fabricate nanometer-scaled electronic devices.
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2010-03-01
finally discuss some preliminary experimental results using systems with chrome spheres and small Nitinol interstitial grains to present the... Nitinol interstitial grains to present the underlying nonlinear dynamics of this so-called decorated tapered granular alignment. We are specifically...second was the DTC setup. In this case, small Nitinol 2.38 mm diameter particles were in- troduced between the main STC particles so that NDTC=9. 53 The
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NASA Technical Reports Server (NTRS)
Berko, F. W.
1972-01-01
A synoptic study is presented of field-aligned precipitation events observed during a 16-month period, representing a full 4 pi precession of the satellite orbital plane in magnetic local time. The morphology of this type of precipitation, its nature, and relationships between this phenomenon and other geophysical events are discussed in the context of the 16-month data base.
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Liu, Mingkai; Liu, Yuqing; Zhang, Yuting; Li, Yiliao; Zhang, Peng; Yan, Yan; Liu, Tianxi
2016-08-11
A novel binder-free graphene - carbon nanotubes - SnO2 (GCNT-SnO2) aerogel with vertically aligned pores was prepared via a simple and efficient directional freezing method. SnO2 octahedrons exposed of {221} high energy facets were uniformly distributed and tightly anchored on multidimensional graphene/carbon nanotube (GCNT) composites. Vertically aligned pores can effectively prevent the emersion of "closed" pores which cannot load the active SnO2 nanoparticles, further ensure quick immersion of electrolyte throughout the aerogel, and can largely shorten the transport distance between lithium ions and active sites of SnO2. Especially, excellent electrical conductivity of GCNT-SnO2 aerogel was achieved as a result of good interconnected networks of graphene and CNTs. Furthermore, meso- and macroporous structures with large surface area created by the vertically aligned pores can provide great benefit to the favorable transport kinetics for both lithium ion and electrons and afford sufficient space for volume expansion of SnO2. Due to the well-designed architecture of GCNT-SnO2 aerogel, a high specific capacity of 1190 mAh/g with good long-term cycling stability up to 1000 times was achieved. This work provides a promising strategy for preparing free-standing and binder-free active electrode materials with high performance for lithium ion batteries and other energy storage devices.
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NASA Astrophysics Data System (ADS)
Zocchi, Fabio E.
2017-10-01
One of the approaches that is being tested for the integration of the mirror modules of the advanced telescope for high-energy astrophysics x-ray mission of the European Space Agency consists in aligning each module on an optical bench operated at an ultraviolet wavelength. The mirror module is illuminated by a plane wave and, in order to overcome diffraction effects, the centroid of the image produced by the module is used as a reference to assess the accuracy of the optical alignment of the mirror module itself. Among other sources of uncertainty, the wave-front error of the plane wave also introduces an error in the position of the centroid, thus affecting the quality of the mirror module alignment. The power spectral density of the position of the point spread function centroid is here derived from the power spectral density of the wave-front error of the plane wave in the framework of the scalar theory of Fourier diffraction. This allows the defining of a specification on the collimator quality used for generating the plane wave starting from the contribution to the error budget allocated for the uncertainty of the centroid position. The theory generally applies whenever Fourier diffraction is a valid approximation, in which case the obtained result is identical to that derived by geometrical optics considerations.
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Study on field-aligned electrons with Cluster observation in the Earth's cusp
NASA Astrophysics Data System (ADS)
Shi, Jiankui; Torkar, Klaus; Cheng, Zhengwei
2017-04-01
Cusp region is very important to the solar wind-magnetosphere coupling. The solar wind particles, through the cusp, can directly entry into the magnetosphere and ionosphere, and transport the mass, momentum and energy. The gyrating charged particles with field-aligned velocity are significant to perform the transportation. In this study, data from Cluster observation are used to study the characteristics of field-aligned electrons (FAE's) including the downward and the upward FAEs in the cusp. We select FAE event to do analysis. The durations of the FAE event covered a wide range from 6 to 475 seconds. The FAE's were found to occur very commonly in a circumpolar zone in the polar region and the MLT and ILAT distributions showed that most of the FAE events were observed around the cusp (70-80°ILAT, 0900-1500MLT). With the FAE flux the contribution of the electrons to the Field-Aligned Current (FAC) is estimated and the result shows that the FAE was the main carrier to the FAC in the cusp. The physical mechanisms of the FAE are analyzed, namely that the downward electrons were mainly from the solar wind and the upward electrons may originated from accelerated ionospheric up-flowing electrons or mirrored solar wind electrons. The energy transportation into the magnetosphere by the solar wind electrons through the cusp is also investigated.
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NASA Astrophysics Data System (ADS)
Liu, Mingkai; Liu, Yuqing; Zhang, Yuting; Li, Yiliao; Zhang, Peng; Yan, Yan; Liu, Tianxi
2016-08-01
A novel binder-free graphene - carbon nanotubes - SnO2 (GCNT-SnO2) aerogel with vertically aligned pores was prepared via a simple and efficient directional freezing method. SnO2 octahedrons exposed of {221} high energy facets were uniformly distributed and tightly anchored on multidimensional graphene/carbon nanotube (GCNT) composites. Vertically aligned pores can effectively prevent the emersion of “closed” pores which cannot load the active SnO2 nanoparticles, further ensure quick immersion of electrolyte throughout the aerogel, and can largely shorten the transport distance between lithium ions and active sites of SnO2. Especially, excellent electrical conductivity of GCNT-SnO2 aerogel was achieved as a result of good interconnected networks of graphene and CNTs. Furthermore, meso- and macroporous structures with large surface area created by the vertically aligned pores can provide great benefit to the favorable transport kinetics for both lithium ion and electrons and afford sufficient space for volume expansion of SnO2. Due to the well-designed architecture of GCNT-SnO2 aerogel, a high specific capacity of 1190 mAh/g with good long-term cycling stability up to 1000 times was achieved. This work provides a promising strategy for preparing free-standing and binder-free active electrode materials with high performance for lithium ion batteries and other energy storage devices.
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NASA Astrophysics Data System (ADS)
Doney, Robert L.; Agui, Juan H.; Sen, Surajit
2009-09-01
Rapid absorption of impulses using light-weight, small, reusable systems is a challenging problem. An axially aligned set of progressively shrinking elastic spheres, a "tapered chain," has been shown to be a versatile and scalable shock absorber in earlier simulational, theoretical, and experimental works by several authors. We have recently shown (see R. L. Doney and S. Sen, Phys. Rev. Lett. 97, 155502 (2006)) that the shock absorption ability of a tapered chain can be dramatically enhanced by placing small interstitial grains between the regular grains in the tapered chain systems. Here we focus on a detailed study of the problem introduced in the above mentioned letter, present extensive dynamical simulations using parameters for a titanium-aluminum-vanadium alloy Ti6Al4V, derive attendant hard-sphere analyses based formulae to describe energy dispersion, and finally discuss some preliminary experimental results using systems with chrome spheres and small Nitinol interstitial grains to present the underlying nonlinear dynamics of this so-called decorated tapered granular alignment. We are specifically interested in small systems, comprised of several grains. This is because in real applications, mass and volume occupied must inevitably be minimized. Our conclusion is that the decorated tapered chain offers enhanced energy dispersion by locking in much of the input energy in the grains of the tapered chain rather than in the small interstitial grains. Thus, the present study offers insights into how the shock absorption capabilities of these systems can be pushed even further by improving energy absorption capabilities of the larger grains in the tapered chains. We envision that these scalable, decorated tapered chains may be used as shock absorbing components in body armor, armored vehicles, building applications and in perhaps even in applications in rehabilitation science.
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NASA Astrophysics Data System (ADS)
Wang, Hanyu; Zhou, Jie; Wang, Xu; Lu, Zhiyun; Yu, Junsheng
2014-08-01
A high performance organic integrated device (OID) with ultraviolet photodetective and electroluminescent (EL) properties was fabricated by using a charge-transfer-featured naphthalimide derivative of 6-{3,5-bis-[9-(4-t-butylphenyl)-9H-carbazol-3-yl]-phenoxy}-2-(4-t-butylphenyl)-benzo[de]isoquinoline-1,3-dione (CzPhONI) as the active layer. The results showed that the OID had a high detectivity of 1.5 × 1011 Jones at -3 V under the UV-350 nm illumination with an intensity of 0.6 mW/cm2, and yielded an exciplex EL light emission with a maximum brightness of 1437 cd/m2. Based on the energy band diagram, both the charge transfer feature of CzPhONI and matched energy level alignment were responsible for the dual ultraviolet photodetective and EL functions of OID.
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Infinite lattices of vortex molecules in Rabi-coupled condensates
NASA Astrophysics Data System (ADS)
Mencia Uranga, B.; Lamacraft, Austen
2018-04-01
Vortex molecules can form in a two-component superfluid when a Rabi field drives transitions between the two components. We study the ground state of an infinite system of vortex molecules in two dimensions, using a numerical scheme which makes no use of the lowest Landau level approximation. We find the ground state lattice geometry for different values of intercomponent interactions and strength of the Rabi field. In the limit of large field when molecules are tightly bound, we develop a complementary analytical description. The energy governing the alignment of molecules on a triangular lattice is found to correspond to that of an infinite system of two-dimensional quadrupoles, which may be written in terms of an elliptic function Q (zi j;ω1,ω2) . This allows for a numerical evaluation of the energy which enables us to find the ground state configuration of the molecules.
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Tuning charge and correlation effects for a single molecule on a graphene device
Wickenburg, Sebastian; Lu, Jiong; Lischner, Johannes; ...
2016-11-25
The ability to understand and control the electronic properties of individual molecules in a device environment is crucial for developing future technologies at the nanometre scale and below. Achieving this, however, requires the creation of three-terminal devices that allow single molecules to be both gated and imaged at the atomic scale. We have accomplished this by integrating a graphene field effect transistor with a scanning tunnelling microscope, thus allowing gate-controlled charging and spectroscopic interrogation of individual tetrafluoro-tetracyanoquinodimethane molecules. We observe a non-rigid shift in the molecule’s lowest unoccupied molecular orbital energy (relative to the Dirac point) as a function ofmore » gate voltage due to graphene polarization effects. Our results show that electron–electron interactions play an important role in how molecular energy levels align to the graphene Dirac point, and may significantly influence charge transport through individual molecules incorporated in graphene-based nanodevices.« less
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Han, Qing; Wang, Bing; Gao, Jian; Cheng, Zhihua; Zhao, Yang; Zhang, Zhipan; Qu, Liangti
2016-02-23
Delamination of layer materials into two-dimensional single-atom sheets has induced exceptional physical properties, including large surface area, ultrahigh intrinsic carrier mobility, pronounced changes in the energy band structure, and other properties. Here, atomically thin mesoporous nanomesh of graphitic carbon nitride (g-C3N4) is fabricated by solvothermal exfoliation of mesoporous g-C3N4 bulk made from thermal polymerization of freeze-drying assembled Dicyandiamide nanostructure precursor. With the unique structural advantages for aligned energy levels, electron transfer, light harvesting, and the richly available reaction sites, the as-prepared monolayer of mesoporous g-C3N4 nanomesh exhibits a superior photocatalytic hydrogen evolution rate of 8510 μmol h(-1) g(-1) under λ > 420 nm and an apparent quantum efficiency of 5.1% at 420 nm, the highest of all the metal-free g-C3N4 nanosheets photocatalysts.
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Response of Cryolite-Based Bath to a Shift in Heat Input/output Balance
NASA Astrophysics Data System (ADS)
Liu, Jingjing; Taylor, Mark; Dorreen, Mark
2017-04-01
A technology for low amperage potline operation is now recognized as a competitive advantage for the aluminum smelting industry in order to align smelter operations with the power and aluminum price markets. This study investigates the cryolite-based bath response to heat balance shifts when the heat extraction from the bath is adjusted to different levels in a laboratory analogue. In the analogue experiments, the heat balance shift is driven by a graphite `cold finger' heat exchanger, which can control the heat extraction from the analogue, and a corresponding change in heat input from the furnace which maintains the control temperature of the lab "cell." This paper reports the first experimental results from shifting the steady state of the lab cell heat balance, and investigates the effects on the frozen ledge and bath superheat. The lab cell energy balances are compared with energy balances in a published industrial cell model.
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Students talk about energy in project-based inquiry science
NASA Astrophysics Data System (ADS)
Harrer, Benedikt W.; Flood, Virginia J.; Wittmann, Michael C.
2013-01-01
We examine the types of emergent language eighth grade students in rural Maine middle schools use when they discuss energy in their first experiences with Project-Based Inquiry Science: Energy, a research-based curriculum that uses a specific language for talking about energy. By comparative analysis of the language used by the curriculum materials to students' language, we find that students' talk is at times more aligned with a Stores and Transfer model of energy than the Forms model supported by the curriculum.
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Width-Dependent Band Gap in Armchair Graphene Nanoribbons Reveals Fermi Level Pinning on Au(111)
2017-01-01
We report the energy level alignment evolution of valence and conduction bands of armchair-oriented graphene nanoribbons (aGNR) as their band gap shrinks with increasing width. We use 4,4″-dibromo-para-terphenyl as the molecular precursor on Au(111) to form extended poly-para-phenylene nanowires, which can subsequently be fused sideways to form atomically precise aGNRs of varying widths. We measure the frontier bands by means of scanning tunneling spectroscopy, corroborating that the nanoribbon’s band gap is inversely proportional to their width. Interestingly, valence bands are found to show Fermi level pinning as the band gap decreases below a threshold value around 1.7 eV. Such behavior is of critical importance to understand the properties of potential contacts in GNR-based devices. Our measurements further reveal a particularly interesting system for studying Fermi level pinning by modifying an adsorbate’s band gap while maintaining an almost unchanged interface chemistry defined by substrate and adsorbate. PMID:29049879
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Field-Effect Control of Graphene-Fullerene Thermoelectric Nanodevices.
Gehring, Pascal; Harzheim, Achim; Spièce, Jean; Sheng, Yuewen; Rogers, Gregory; Evangeli, Charalambos; Mishra, Aadarsh; Robinson, Benjamin J; Porfyrakis, Kyriakos; Warner, Jamie H; Kolosov, Oleg V; Briggs, G Andrew D; Mol, Jan A
2017-11-08
Although it was demonstrated that discrete molecular levels determine the sign and magnitude of the thermoelectric effect in single-molecule junctions, full electrostatic control of these levels has not been achieved to date. Here, we show that graphene nanogaps combined with gold microheaters serve as a testbed for studying single-molecule thermoelectricity. Reduced screening of the gate electric field compared to conventional metal electrodes allows control of the position of the dominant transport orbital by hundreds of meV. We find that the power factor of graphene-fullerene junctions can be tuned over several orders of magnitude to a value close to the theoretical limit of an isolated Breit-Wigner resonance. Furthermore, our data suggest that the power factor of an isolated level is only given by the tunnel coupling to the leads and temperature. These results open up new avenues for exploring thermoelectricity and charge transport in individual molecules and highlight the importance of level alignment and coupling to the electrodes for optimum energy conversion in organic thermoelectric materials.
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A continuous process to align electrospun nanofibers into parallel and crossed arrays
NASA Astrophysics Data System (ADS)
Laudenslager, Michael J.; Sigmund, Wolfgang M.
2013-04-01
Electrical, optical, and mechanical properties of nanofibers are strongly affected by their orientation. Electrospinning is a nanofiber processing technique that typically produces nonwoven meshes of randomly oriented fibers. While several alignment techniques exist, they are only able to produce either a very thin layer of aligned fibers or larger quantities of fibers with less control over their alignment and orientation. The technique presented herein fills the gap between these two methods allowing one to produce thick meshes of highly oriented nanofibers. In addition, this technique is not limited to collection of fibers along a single axis. Modifications to the basic setup allow collection of crossed fibers without stopping and repositioning the apparatus. The technique works for a range of fiber sizes. In this study, fiber diameters ranged from 100 nm to 1 micron. This allows a few fibers at a time to rapidly deposit in alternating directions creating an almost woven structure. These aligned nanofibers have the potential to improve the performance of energy storage and thermoelectric devices and hold great promise for directed cell growth applications.
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NASA Astrophysics Data System (ADS)
Khetan, Abhishek; Pitsch, Heinz; Viswanathan, Venkatasubramanian
2017-09-01
Polarization-induced renormalization of the frontier energy levels of interacting molecules and surfaces can cause significant shifts in the excitation and transport behavior of electrons. This phenomenon is crucial in determining the oxidative stability of nonaqueous electrolytes in high-energy density electrochemical systems such as the Li-O2 battery. On the basis of partially self-consistent first-principles Sc G W0 calculations, we systematically study how the electronic energy levels of four commonly used solvent molecules, namely, dimethylsulfoxide (DMSO), dimethoxyethane (DME), tetrahydrofuran (THF), and acetonitrile (ACN), renormalize when physisorbed on the different stable surfaces of Li2O2 , the main discharge product. Using band level alignment arguments, we propose that the difference between the solvent's highest occupied molecular orbital (HOMO) level and the surface's valence-band maximum (VBM) is a refined metric of oxidative stability. This metric and a previously used descriptor, solvent's gas phase HOMO level, agree quite well for physisorbed cases on pristine surfaces where ACN is oxidatively most stable followed by DME, THF, and DMSO. However, this effect is intrinsically linked to the surface chemistry of the solvent's interaction with the surface states and defects, and depends strongly on their nature. We conclusively show that the propensity of solvent molecules to oxidize will be significantly higher on Li2O2 surfaces with defects as compared to pristine surfaces. This suggests that the oxidative stability of a solvent is dynamic and is a strong function of surface electronic properties. Thus, while gas phase HOMO levels could be used for preliminary solvent candidate screening, a more refined picture of solvent stability requires mapping out the solvent stability as a function of the state of the surface under operating conditions.