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Sample records for structure utilizing 8-hydroxyquinoline

  1. 8-Hydroxyquinolines in medicinal chemistry: A structural perspective.

    PubMed

    Oliveri, Valentina; Vecchio, Graziella

    2016-09-14

    8-Hydroxyquinolines are heterocyclic compounds characterized by a moderate metal-binding affinity. The interest in 8-hydroxyquinolines has grown exponentially in the last two decades as they are privileged structures for the design of new drug candidates that exert a host of biological effects on various targets. The study of biological activities such as neuroprotection, anticancer, antibacterial, antifungal activity has been further promoted by the synthetic versatility of 8-hydroxyquinoline, which allows the generation of a large number of derivatives. These include numerous multifunctional analogues having the metal-binding motif of 8-hydroxyquinoline. In this review, we have summarized 8-hydroxyquinolines, 8-hydroxyquinoline-like compounds, 8-hydroxyquinoline-loaded nanoparticle systems with respect to their biological activities, interaction with metal ions and mechanisms of action. PMID:27191619

  2. Structure and simulation of a Zundel ion stabilized by 8-hydroxyquinoline-5, 7 disulphonic acid

    NASA Astrophysics Data System (ADS)

    Venkatakrishnan, Hasthi Annapurna; Venkatakrishnan, Ramaseshan; Pennathur, Anuj Krishnasundar; Pennathur, Gautam

    2016-07-01

    8-hydroxyquinoline-5, 7 disulphonic was synthesized and recrystallized in methanol to strip away molecules of water. The structure of the molecule revealed that Zundel ion was stabilized in the crystal. Ab-initio molecular dynamics simulation was then carried out to understand the dynamics of proton hopping in this complex. During the course of simulation, the Zundel ion coordinates with a water molecule to form an open H7O3+ structure. This transition state structure de-solvated rapidly forming Zundel ion facilitating proton hopping in the first solvation shell. One of the sulphonic acid groups in the 5 or 7 position of the 8-hydroxyquinoline 5,7 disulphonic acid bonds with the Zundel ion favoring the proton to be transferred to the nearby water molecule through the formation of proton defects. The simulation results support the structural diffusion mechanism and that charged complex migrates through the hydrogen bond network.

  3. Synthesis, structure, and spectral and electrochemical properties of chromium(III) tris-(8-hydroxyquinolinate).

    PubMed

    Freitas, Ana R; Silva, Mónica; Ramos, M Luísa; Justino, Licínia L G; Fonseca, Sofia M; Barsan, Madalina M; Brett, Christopher M A; Silva, M Ramos; Burrows, Hugh D

    2015-07-01

    The kinetically inert chromium(III) tris-(8-hydroxyquinolinate), Crq3, has been synthesized, crystallized from 90% methanol-water, and characterized by MALDI-TOF mass spectrometry, thermogravimetry, FTIR, NMR spectroscopy, and X-ray powder diffraction. It is formed as a methanol solvate, but the solvent can be removed by heating. Large paramagnetic shifts and spectral broadening in (1)H NMR spectra indicate electron delocalization between the metal and the ligand. DFT calculations show it is present as the meridional isomer, with the HOMO largely based on one of the metal 3d orbitals and the LUMO essentially localized on the ligands. Cyclic voltammetry (CV) in acetonitrile solutions shows four oxidation peaks and two, less intense reduction waves on the first scan. The HOMO energy determined from the first oxidation peak is fairly close to that obtained by DFT, in agreement with this being mainly metal based. Although the number of peaks decreases on subsequent CV scans, the complex shows markedly enhanced electrochemical stability compared with aluminium(III) tris-(8-hydroxyquinolinate). Solution UV/visible absorption and solid diffuse reflectance spectra have a weak, long wavelength band, assigned to the metal based d-d transition, in addition to the normal, ligand based bands seen in metal quinolates. The energy of the lowest energy band is identical to the HOMO-LUMO separation obtained by cyclic voltammetry, in agreement with the above description. The compound is only weakly luminescent, in contrast to many other metal quinolates, due to the lowest energy transition being metal rather than ligand based. The potential of this compound as an electron transporting/hole blocking layer in optoelectronic devices is indicated. PMID:26030802

  4. Investigation on growth, structure and characterization of succinate salt of 8-hydroxyquinoline: An organic NLO crystal

    NASA Astrophysics Data System (ADS)

    Thirumurugan, R.; Babu, B.; Anitha, K.; Chandrasekaran, J.

    2015-04-01

    8-Hydroxyquinolinium succinate (8-HQSU) has been synthesized and single crystals were grown from ethanol solvent by employing the technique of slow evaporation at room temperature. The structure of the grown crystal has been elucidated by single crystal X-ray diffraction analysis. It reveals that 8-HQSU crystallizes in monoclinic system with non-centro symmetric space group P21. FTIR, 1H and 13C NMR spectral investigations have been carried out to identify the vibrational modes of various functional groups and placement of proton and carbon in the 8-HQSU compound, respectively. UV-vis-NIR transmission spectrum shows the cutoff wavelength around 357 nm. In addition, a photoluminescence spectral analysis was carried out for 8-HQSU crystals. The thermal properties of crystals were evaluated from TGA and DTA techniques and the crystal was found to be stable up to 145 °C. The dielectric studies show that the dielectric constant and dielectric loss decrease exponentially with frequency at different temperatures. Photoconductivity studies were carried out on the grown crystals it reveals the positive photo conducting nature. Powder second harmonic generation property of the crystal was confirmed by Kurtz and Perry powder SHG technique and it is found to be 1.3 times greater than that of KDP.

  5. Investigation on growth, structure and characterization of succinate salt of 8-hydroxyquinoline: an organic NLO crystal.

    PubMed

    Thirumurugan, R; Babu, B; Anitha, K; Chandrasekaran, J

    2015-04-01

    8-Hydroxyquinolinium succinate (8-HQSU) has been synthesized and single crystals were grown from ethanol solvent by employing the technique of slow evaporation at room temperature. The structure of the grown crystal has been elucidated by single crystal X-ray diffraction analysis. It reveals that 8-HQSU crystallizes in monoclinic system with non-centro symmetric space group P2(1). FTIR, 1H and 13C NMR spectral investigations have been carried out to identify the vibrational modes of various functional groups and placement of proton and carbon in the 8-HQSU compound, respectively. UV-vis-NIR transmission spectrum shows the cutoff wavelength around 357 nm. In addition, a photoluminescence spectral analysis was carried out for 8-HQSU crystals. The thermal properties of crystals were evaluated from TGA and DTA techniques and the crystal was found to be stable up to 145°C. The dielectric studies show that the dielectric constant and dielectric loss decrease exponentially with frequency at different temperatures. Photoconductivity studies were carried out on the grown crystals it reveals the positive photo conducting nature. Powder second harmonic generation property of the crystal was confirmed by Kurtz and Perry powder SHG technique and it is found to be 1.3 times greater than that of KDP. PMID:25589396

  6. Structural and photophysical studies on gallium(III) 8-hydroxyquinoline-5-sulfonates. Does excited state decay involve ligand photolabilisation?

    PubMed

    Ramos, M Luísa; de Sousa, Andreia R E; Justino, Licínia L G; Fonseca, Sofia M; Geraldes, Carlos F G C; Burrows, Hugh D

    2013-03-14

    Multinuclear ((1)H, (13)C and (71)Ga) magnetic resonance spectroscopy (1D and 2D), DFT calculations and luminescence techniques have been used to study 8-hydroxyquinoline-5-sulfonate (8-HQS) and its complexes with Ga(III) in aqueous solutions. The study combines the high sensitivity of luminescence techniques and the selectivity of multinuclear NMR spectroscopy with the structural details accessible through DFT calculations, and aims to obtain a complete understanding of the complexation between the Ga(3+) ion and 8-HQS, and how this influences the luminescence behaviour. A full speciation study has been performed on this system and three complexes detected, with (metal : ligand) 1 : 1, 1 : 2 and 1 : 3 stoichiometries, the results being consistent with those previously found for the system Al(III)-8-HQS. Complexation in these systems is relevant to their potential biomedical, sensing and optoelectronic applications. On binding to Ga(III), a marked increase is seen in the intensity of the 8-HQS fluorescence band, which is accompanied by changes in the absorption spectra. These support the use of 8-HQS as a sensitive fluorescent sensor to detect Ga(3+) metal ions in surface waters, biological fluids, etc., and its metal complexes as an emitting or charge transport layer in light emitting devices. However, the fluorescence quantum yield of the Ga(III)-8-HQS 1 : 3 complex is about 35% of that of the corresponding system with Al(III). Although this may be due in part to a heavy atom effect favouring S(1)→ T(1) intersystem crossing with Ga(3+), this does not agree with transient absorption measurements on the triplet state yield, which is lower with the Ga(III) system than with Al(III). Instead, it is suggested that photolabilisation of ligand exchange plays a major role in nonradiative decay of the excited state and that this is more efficient with the Ga(3+) complex. Based on these results, suggestions are made of ways of enhancing fluorescence

  7. Studies on the growth, structural, optical, mechanical properties of 8-hydroxyquinoline single crystal by vertical Bridgman technique

    SciTech Connect

    Prabhakaran, SP.; Babu, R. Ramesh; Velusamy, P.; Ramamurthi, K.

    2011-11-15

    Highlights: {yields} Growth of bulk single crystal of 8-hydroxyquinoline (8-HQ) by vertical Bridgman technique for the first time. {yields} The crystalline perfection is reasonably good. {yields} The photoluminescence spectrum shows that the material is suitable for blue light emission. -- Abstract: Single crystal of organic nonlinear optical material, 8-hydroxyquinoline (8-HQ) of dimension 52 mm (length) x 12 mm (dia.) was grown from melt using vertical Bridgman technique. The crystal system of the material was confirmed by powder X-ray diffraction analysis. The crystalline perfection of the grown crystal was examined by high-resolution X-ray diffraction study. Low angular spread around 400'' of the diffraction curve and the low full width half maximum values show that the crystalline perfection is reasonably good. The recorded photoluminescence spectrum shows that the material is suitable for blue light emission. Optical transmittance for the UV and visible region was measured and mechanical strength was estimated from Vicker's microhardness test along the growth face of the grown crystal.

  8. Combined effects of one 8-hydroxyquinoline/picolinate and "CH"/N substitutions on the geometry, electronic structure and optical properties of mer-Alq(3).

    PubMed

    Gahungu, Godefroid; Zhang, Jingping; Ntakarutimana, Vestine; Gahungu, Nestor

    2010-01-14

    With the aim of evaluating the combined effect of one 8-hydroxyquinoline (q)/picolinate (p) and "CH"/N substitutions on the molecular geometry, electronic structure, and optical properties of tris-(8-hydroxyquinoline)aluminum [Alq(3)], the density functional theory (B3LYP) and time-dependent density functional theory (TD-B3LYP), using the 6-31G(d) and 3-21+G(d,p) basis sets were applied on Alq(3), Alq(2)p, and its "CH"/N-substitution derivatives. A comparison of the optimized ground-state (S(0)) geometries has shown that the molecular shape is conserved upon such a substitution. On the basis of the frontier molecular orbital and gap energy (E(g)) calculations, it was shown that, comparatively to the pristine Alq(2)p (and to the original parent Alq(3)), the HOMO and LUMO are stabilized, the net effect being an increasing or a decreasing E(g), depending on the position of the substituted group. The substitution of q(B) by p (from Alq(3) to Alq(2)p) was also found to induce the same feature. Starting from the S(0) and S(1) (first excited state) geometries, the effect of the substitution on the absorption (and emission) spectra was evaluated. It was found that the "CH"/N substitution in different positions on the two 8-hydroxyquinoline ligands may also constitute an efficient approach of tuning the Alq(2)p emitting color. In comparison with both Alq(3) and Alq(2)p, an important blue shift was predicted for the 5-substituted derivative, an important red shift being observed for the 4-substituted one. Also, relatively significant blue and red shifts were predicted for the 7- and 2-substituted derivatives. Finally, revisiting the correlation between the spectrum shifts and the metal-ligand bonding, our recent findings (2) were confirmed. PMID:19904976

  9. Synthesis, crystal structures and fluorescent properties of two new 7-iodo-8-hydroxyquinoline-5-sulfonic acid-containing polymers

    NASA Astrophysics Data System (ADS)

    Lu, Yongguang; Cheng, Wei; Meng, Xiangru; Hou, Hongwei

    2008-03-01

    Two new coordination polymers [Zn(IHQS)(4,4'-bipy) 1/2(H 2O) 2] n ( 1) and [Mn(IHQS)(4,4'-bipy) 1/2(H 2O) 2] n ( 2) (IHQS = 7-iodo-8-hydroxyquinoline-5-sulfonic acid) have been synthesized and characterized by single crystal X-ray diffraction. Both of them display one-dimensional chain framework in which the cage-like dimeric units formed by two metal ions, two IHQS anions and four water molecules are bridged by 4,4'-bipy. The hydrogen bonds and weak C--I···X (X = N, O, S) interactions extend the one-dimensional chains into three-dimensional supramolecular frameworks. The fluorescent properties of both polymers and IHQS were measured in solid state at room temperature. The results indicated that the emission spectra of the two polymers could be assigned to intraligand transition.

  10. Structural, electronic, and magnetic properties of tris(8-hydroxyquinoline)iron(III) molecules and their magnetic coupling with ferromagnetic surface: first-principles study.

    PubMed

    Jiang, W; Zhou, M; Liu, Z; Sun, D; Vardeny, Z V; Liu, F

    2016-05-01

    Using first-principles calculations, we have systematically investigated the structural, electronic, and magnetic properties of facial (fac-) and meridional (mer-) tris(8-hydroxyquinoline)iron(III) (Feq3) molecules and their interaction with ferromagnetic substrate. Our calculation results show that for the isolated Feq3, mer-Feq3 is more stable than the fac-Feq3; both Feq3 isomers have a high spin-state of 5 μ B as the ground state when an on-site Hubbard-U term is included to treat the highly localized Fe 3d electrons; while the standard DFT calculations produce a low spin-state of 1 μ B for mer-Feq3. These magnetic behaviors can be understood by the octahedral ligand field splitting theory. Furthermore, we found that fac-Feq3 has a stronger bonding to the Co surface than mer-Feq3 and an anti-ferromagnetic coupling was discovered between Fe and Co substrate, originating from the superexchange coupling between Fe and Co mediated by the interface oxygen and nitrogen atoms. These findings suggest that Feq3 molecular films may serve as a promising spin-filter material in spintronic devices. PMID:27044670

  11. Structural, electronic, and magnetic properties of tris(8-hydroxyquinoline)iron(III) molecules and their magnetic coupling with ferromagnetic surface: first-principles study

    NASA Astrophysics Data System (ADS)

    Jiang, W.; Zhou, M.; Liu, Z.; Sun, D.; Vardeny, Z. V.; Liu, F.

    2016-05-01

    Using first-principles calculations, we have systematically investigated the structural, electronic, and magnetic properties of facial (fac-) and meridional (mer-) tris(8-hydroxyquinoline)iron(III) (Feq3) molecules and their interaction with ferromagnetic substrate. Our calculation results show that for the isolated Feq3, mer-Feq3 is more stable than the fac-Feq3; both Feq3 isomers have a high spin-state of 5 μ B as the ground state when an on-site Hubbard-U term is included to treat the highly localized Fe 3d electrons; while the standard DFT calculations produce a low spin-state of 1 μ B for mer-Feq3. These magnetic behaviors can be understood by the octahedral ligand field splitting theory. Furthermore, we found that fac-Feq3 has a stronger bonding to the Co surface than mer-Feq3 and an anti-ferromagnetic coupling was discovered between Fe and Co substrate, originating from the superexchange coupling between Fe and Co mediated by the interface oxygen and nitrogen atoms. These findings suggest that Feq3 molecular films may serve as a promising spin-filter material in spintronic devices.

  12. Gelation Behavior of 5-Chloro-8-hydroxyquinoline, an Antituberculosis Agent in Aqueous Alcohol Solutions

    PubMed Central

    Kolehmainen, Erkki; Salo, Hannu; Korpela, Jukka

    2012-01-01

    It was shown that 5-chloro-8-hydroxyquinoline, an antituberculosis agent, gels aqueous alcohol solutions efficiently. Thermal stability and gel-to-sol transition temperature of 1% gel in CD3OD/D2O (2:1) was studied by 1H-NMR. Fibrous structures of four xerogels have been characterized by scanning electron microscope. PMID:27029417

  13. Unravelling the role of the central metal ion in the electronic structure of tris(8-hydroxyquinoline) metal chelates: photoemission spectroscopy and hybrid functional calculations.

    PubMed

    Bisti, F; Stroppa, A; Donarelli, M; Anemone, G; Perrozzi, F; Picozzi, S; Ottaviano, L

    2012-11-29

    The electronic structures of tris(8-hydroxyquinolinato)-erbium(III) (ErQ(3)) and tris(8-hydroxyquinolinato)-aluminum(III) (AlQ(3)) have been studied by means of core level and valence band photoemission spectroscopy with the theoretical support of hybrid Heyd-Scuseria-Ernzerhof density functional theory, to investigate the role played by the central metal atom. A lower binding energy (0.2 eV and 0.3 eV, respectively) of the O 1s and N 1s core levels has been observed for ErQ(3) with respect to AlQ(3). Differences in the valence band spectra, mainly related to the first two peaks next to the highest occupied molecular orbital (HOMO), have been ascribed to an energetic shift (to 0.4 eV lower energies for ErQ(3)) of the σ molecular orbital between the oxygen atoms and the central metal atom. A lower (by 0.5 eV) ionization energy has been measured for the ErQ(3). The interpretation of these results is based on a reduced interaction between the central metal atom and the ligands in ErQ(3), with increased electronic charge around the ligands, due to the higher ionic radius and the lower electronegativity of Er with respect to Al. PMID:23106099

  14. Oxocomplexes of Mo(VI) and W(VI) with 8-hydroxyquinoline-5-sulfonate in solution: structural studies and the effect of the metal ion on the photophysical behaviour.

    PubMed

    Ramos, M Luísa; Justino, Licínia L G; Abreu, Paulo E; Fonseca, Sofia M; Burrows, Hugh D

    2015-11-28

    Multinuclear ((1)H, (13)C, (95)Mo and (183)W) NMR spectroscopy, combined with DFT calculations, provides detailed information on the complexation between the Mo(VI) and W(VI) oxoions and 8-hydroxyquinoline-5-sulfonate (8-HQS) in aqueous solution. Over the concentration region studied, Mo(VI) and W(VI) oxoions form three homologous complexes with 8-HQS in water in the pH range 2-8. Two of these, detected at pH < 6, are mononuclear 1 : 2 (metal : ligand) isomers, with the metal centre (MO2(2+)) coordinated to two 8-HQS ligands. An additional complex, dominant at slightly higher pH values (5-8) for solutions with a 1 : 1 metal : ligand molar ratio, has a binuclear M2O5(2+) centre coordinated to two 8-HQS ligands. The two metal atoms are bridged by three oxygen atoms, two coming from 8-HQS, together with the M-O-M bridge of the bimetallic centre. We show that the long-range exchange corrected BOP functional with local response dispersion (LCBOPLRD), together with explicit solvent molecules, leads to geometries that readily converge to equilibrium structures having realistic bridging O8-HQS-M bonds. Previous attempts to calculate the structures of such binuclear complexes using DFT with the B3LYP functional have failed due to difficulties in treating the weak interaction in these bridged structures. We believe that the LCBOPLRD method may be of more general application in theoretical studies in related binuclear metal complexes. UV/visible absorption and luminescence spectra of all the complexes have also been recorded. The complex between Mo(vi) and 8-HQS is only weakly luminescent, in contrast to what has been observed with this ligand and many other metal ions. We suggest that this is due to the presence of low-lying ligand-to-metal charge transfer (LMCT) states close to the emitting ligand-based level which quench the emission. However, with W(VI), DFT calculations show that the LMCT states are now much higher in energy than the ligand based levels

  15. The design of 8-hydroxyquinoline tetracyclic lactams as HIV-1 integrase strand transfer inhibitors.

    PubMed

    Velthuisen, Emile J; Johns, Brian A; Temelkoff, David P; Brown, Kevin W; Danehower, Susan C

    2016-07-19

    A novel series of HIV-1 integrase strand transfer inhibitors were designed using the venerable two-metal binding pharmacophore model and incorporating structural elements from two different literature scaffolds. This manuscript describes a number of 8-hydroxyquinoline tetracyclic lactams with exceptional antiviral activity against HIV-1 and little loss of potency against the IN signature resistance mutations Q148K and G140S/Q148H. PMID:27092410

  16. New approach to synthesize 8-hydroxyquinoline-based complexes with Zn2+ and their luminescent properties

    NASA Astrophysics Data System (ADS)

    Wang, Ruifang; Cao, Yali; Jia, Dianzeng; Liu, Lang; Li, Fang

    2013-12-01

    In this paper, zinc(II) bis-(8-hydroxyquinoline) dihydrate (ZnQ2·2H2O) and zinc(II) bis-(2-methyl-8-hydroxyquinoline) monohydrate (Zn(MQ)2·H2O) were successfully prepared by a room-temperature solid-state chemical reaction using zinc acetate (Zn(CH3COO)2·2H2O), 8-hydroxyquinoline (HQ) and 2-methyl-8-hydroxyquinoline (2-methyl-8-HQ) as the starting materials. The results of X-ray diffraction (XRD), fourier transform infrared spectroscopy (FTIR) and thermal analysis (TG/DSC) demonstrated that the chemical composition of the products were ZnQ2·2H2O and Zn(MQ)2·H2O. The scanning electron microscopy (SEM) images and the transmission electron microscopy (TEM) images showed that the products ZnQ2·2H2O and Zn(MQ)2·H2O had sheet-like morphology with a thickness of about 50 nm. The UV-vis absorption spectra of ZnQ2·2H2O and Zn(MQ)2·H2O indicated that they existed charge transfer from the metal to the ligand (MLCT bands). The room-temperature photoluminescence (PL) spectra of ZnQ2·2H2O revealed that the sample possessed largely blue shift compared with the previous reports. Besides, the two complexes presented a consistent decline situation along with the decline concentration in chloroform solution, which due to solvate effect and structural similarity. The fluorescence quantum yields were measured at 36.58% and 0.07%, and the emission colors were blue-green and light-blue, respectively. The fluorescence quantum yield of ZnQ2·2H2O was higher than some reported similar structure. The method was believed to largely facilitate the fabrication and application of organometallic complex nanomaterials.

  17. Novel 8-Hydroxyquinoline Derivatives as Multitarget Compounds for the Treatment of Alzheimer's Disease.

    PubMed

    Prati, Federica; Bergamini, Christian; Fato, Romana; Soukup, Ondrej; Korabecny, Jan; Andrisano, Vincenza; Bartolini, Manuela; Bolognesi, Maria Laura

    2016-06-20

    We discovered a small series of hit compounds that show multitargeting activities against key targets in Alzheimer's disease (AD). The compounds were designed by combining the structural features of the anti-AD drug donepezil with clioquinol, which is able to chelate redox-active metals, thus decreasing metal-driven oxidative phenomena and β-amyloid (Aβ)-mediated neurotoxicity. The majority of the new hybrid compounds selectively target human butyrylcholinesterase at micromolar concentrations and effectively inhibit Aβ self-aggregation. In addition, compounds 5-chloro-7-((4-(2-methoxybenzyl)piperazin-1-yl)methyl)-8-hydroxyquinoline (1 b), 7-((4-(2-methoxybenzyl)piperazin-1-yl)methyl)-8-hydroxyquinoline (2 b), and 7-(((1-benzylpiperidin-4-yl)amino)methyl)-5-chloro-8-hydroxyquinoline (3 a) are able to chelate copper(II) and zinc(II) and exert antioxidant activity in vitro. Importantly, in the case of 2 b, the multitarget profile is accompanied by high predicted blood-brain barrier permeability, low cytotoxicity in T67 cells, and acceptable toxicity in HUVEC primary cells. PMID:26880501

  18. Spin Polarization Properties of Na Doped Meridianal Tris(8-Hydroxyquinoline) Aluminum Studied by First Principles Calculations

    NASA Astrophysics Data System (ADS)

    Ren, Jun-Feng; Yuan, Xiao-Bo; Hu, Gui-Chao

    2014-04-01

    We theoretically investigate the electronic structure and spin polarization properties of Na-doped meridianal tris(8-hydroxyquinoline) aluminum (Alq3) by first principles calculations. It is found that the spin density is distributed mainly in the Alq3 part in the Alq3:Na complex. Electron charge transfer takes place from the Na atom to the Alq3 molecule, which induces asymmetric changing of the molecule bond lengths, thus the spin density distribution becomes asymmetric. Spin polarization of the complex originates from the preferable filling of the spin-split nitrogen and carbon p-orbitals because of the different bond length changes of the Alq3 molecule upon Na doping.

  19. DFT studies and vibrational spectra of isoquinoline and 8-hydroxyquinoline

    NASA Astrophysics Data System (ADS)

    Krishnakumar, V.; Ramasamy, R.

    2005-02-01

    The geometry, frequency and intensity of the vibrational bands of isoquinoline (IQ) and 8-hydroxyquinoline (8-HQ) were obtained by the density functional theory (DFT) calculations with the B3LYP functional and 6-31 G* basis set. The vibrational spectral data obtained from the solid phase mid and far FT-IR and FT-Raman spectra of IQ and 8-HQ are assigned based on the results of the normal coordinate calculations. The observed and the calculated spectra are found to be in good agreement.

  20. Understanding M-ligand bonding and mer-/fac-isomerism in tris(8-hydroxyquinolinate) metallic complexes.

    PubMed

    Lima, Carlos F R A C; Taveira, Ricardo J S; Costa, José C S; Fernandes, Ana M; Melo, André; Silva, Artur M S; Santos, Luís M N B F

    2016-06-28

    Tris(8-hydroxyquinolinate) metallic complexes, Mq3, are one of the most important classes of organic semiconductor materials. Herein, the nature of the chemical bond in Mq3 complexes and its implications on their molecular properties were investigated by a combined experimental and computational approach. Various Mq3 complexes, resulting from the alteration of the metal and substitution of the 8-hydroxyquinoline ligand in different positions, were prepared. The mer-/fac-isomerism in Mq3 was explored by FTIR and NMR spectroscopy, evidencing that, irrespective of the substituent, mer- and fac-are the most stable molecular configurations of Al(iii) and In(iii) complexes, respectively. The relative M-ligand bond dissociation energies were evaluated experimentally by electrospray ionization tandem mass spectrometry (ESI-MS-MS), showing a non-monotonous variation along the group (Al > In > Ga). The results reveal a strong covalent character in M-ligand bonding, which allows for through-ligand electron delocalization, and explain the preferred molecular structures of Mq3 complexes as resulting from the interplay between bonding and steric factors. The mer-isomer reduces intraligand repulsions, being preferred for smaller metals, while the fac-isomer is favoured for larger metals where stronger covalent M-ligand bonds can be formed due to more extensive through-ligand conjugation mediated by metal "d" orbitals. PMID:27273193

  1. Polynorbornene derived 8-hydroxyquinoline paper strips for ultrasensitive chemical nerve agent surrogate sensing.

    PubMed

    Sarkar, Santu; Shunmugam, Raja

    2014-08-11

    The detection of nerve agent simulants is achieved by the photoinduced electron transfer (PET) mechanism. A "turn-on" fluorescence response upon phosphorylation at 8-hydroxyquinoline of norbornene-based triazolyl functionalized 8-hydroxyquinoline () followed by intramolecular rearrangement provides very intense green emission. The detection limit of polymer () coated paper strips is 25 ppb with instantaneous response. PMID:24948420

  2. Design and synthesis of 8-hydroxyquinoline-based radioprotective agents.

    PubMed

    Ariyasu, Shinya; Sawa, Akiko; Morita, Akinori; Hanaya, Kengo; Hoshi, Misato; Takahashi, Ippei; Wang, Bing; Aoki, Shin

    2014-08-01

    In radiation therapy, adverse side effects are often induced due to the excessive cell death that occurs in radiosensitive normal cells. The radiation-induced cell death of normal cells is caused, at least in part, by apoptosis, which undergoes via activation of p53 and increase in the p53 protein, a zinc-containing transcriptional factor, in response to cellular damage. Therefore, radioprotective drugs that can protect normal cells from radiation and thus suppress adverse side effects would be highly desirable. We report herein on the radioprotective activity of 8-hydroxyquinoline (8HQ) derivatives that were initially designed so as to interact with the Zn(2+) in p53. Indeed, the 5,7-bis(methylaminosulfonyl)-8HQ and 8-methoxyquinoline derivatives considerably protected MOLT-4 cells against γ-ray radiation (10 Gy), accompanied by a low cytotoxicity. However, mechanistic studies revealed that the interaction of these drugs with p53 is weak and the mechanism for inhibiting apoptosis appears to be different from that of previously reported radioprotectors such as bispicen, which inhibits apoptosis via the denaturation of p53 as well as by blocking both transcription-dependent and -independent apoptotic pathways. PMID:25002230

  3. Formation of stacked luminescent complex of 8-hydroxyquinoline molecules on hydroxyapatite coating by using cold isostatic pressing.

    PubMed

    Matsuya, Takehiko; Otsuka, Yuichi; Tagaya, Motohiro; Motozuka, Satoshi; Ohnuma, Kiyoshi; Mutoh, Yoshiharu

    2016-01-01

    Cold isostatic pressing successfully formed a chelate complex of 8-hydroxyquinoline (8 Hq) molecules on plasma-sprayed hydroxyapatite (HAp) coating by solid-state reaction. The complex emits a fluorescence peak at approximately 500 nm by UV irradiation. The red shift of the fluorescence was newly observed in the cases of highly compressed complex due to π - π stacking of aromatic ring in the molecular structure of 8 Hq. The immersed complex coating in Simulated Body Fluid (SBF) demonstrated amorphous apatite precipitation and kept its fluorescence property. PMID:26478295

  4. Bipolar resistive switching based on bis(8-hydroxyquinoline) cadmium complex: Mechanism and non-volatile memory application

    NASA Astrophysics Data System (ADS)

    Wang, Ying; Yang, Ting; Xie, Ji-Peng; Lü, Wen-Li; Fan, Guo-Ying; Liu, Su

    2013-07-01

    Stable and persistent bipolar resistive switching was observed in an organic diode with the structure of indium-tin oxide (ITO)/bis(8-hydroxyquinoline) cadmium (Cdq2)/Al. Aggregate formation and electric field driven trapping and de-trapping of charge carriers in the aggregate states that lie in the energy gap of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) of the organic molecule were proposed as the mechanism of the observed bipolar resistive switching, and this was solidly supported by the results of AFM investigations. Repeatedly set, read, and reset measurements demonstrated that the device is potentially applicable in non-volatile memories.

  5. Effect of 8-hydroxyquinoline and derivatives on human neuroblastoma SH-SY5Y cells under high glucose

    PubMed Central

    Suwanjang, Wilasinee; Prachayasittikul, Supaluk

    2016-01-01

    8-Hydroxyquinoline and derivatives exhibit multifunctional properties, including antioxidant, antineurodegenerative, anticancer, anti-inflammatory and antidiabetic activities. In biological systems, elevation of intracellular calcium can cause calpain activation, leading to cell death. Here, the effect of 8-hydroxyquinoline and derivatives (5-chloro-7-iodo-8-hydroxyquinoline or clioquinol and 8-hydroxy-5-nitroquinoline or nitroxoline) on calpain-dependent (calpain-calpastatin) pathways in human neuroblastoma (SH-SY5Y) cells was investigated. 8-Hydroxyquinoline and derivatives ameliorated high glucose toxicity in SH-SY5Y cells. The investigated compounds, particularly clioquinol, attenuated the increased expression of calpain, even under high-glucose conditions. 8-Hydroxyquinoline and derivatives thus adversely affected the promotion of neuronal cell death by high glucose via the calpain-calpastatin signaling pathways. These findings support the beneficial effects of 8-hydroxyquinolines for further therapeutic development.

  6. Room temperature ferromagnetic properties of Al-doped bis(8-hydroxyquinoline)cobalt (Coq2) molecules

    NASA Astrophysics Data System (ADS)

    Jiang, Feng; Wei, Fangfang; Yuan, Huimin; Xie, Wanfeng; Pang, Zhiyong; Zhang, Xijian

    2015-08-01

    Room temperature ferromagnetic properties were obtained in an originally paramagnetic molecule bis(8-hydroxyquinoline)cobalt (Coq2) by doping a nonmagnetic element aluminum. The Al-doped Coq2 films with the thicknesses of about 200 nm were prepared on Si substrates by co-evaporating pure Coq2 powders (99%) and Al wires (99%) simultaneously at a base pressure of 1.9×10-4 Pa. The magnetic properties of the films were measured at different temperatures by using a Quantum Design superconducting quantum interference device (SQUID). The obtained maximum coercive field is about 250 Oe at 300 K. The electronic structures of Al-doped Coq2 were studied by Fourier transform infrared spectroscopy (FTIR), X-ray photoelectron spectroscopy (XPS) and X-ray absorption fine structure (XAFS) analysis. The FTIR and XPS spectra indicate that the doped Al atoms prefer to interact with N and O atoms in Coq2 molecules. XAFS analysis shows that the Coq2 molecule does not decompose during the co-evaporating process. The ferromagnetism of the film is attributed to the interactions between Al and N p states in lowest unoccupied molecular orbitals (LUMO).

  7. Self-assembly of 2-aldehyde-8-hydroxyquinolinate-based lanthanide complexes and NIR luminescence

    NASA Astrophysics Data System (ADS)

    Zhang, Meiqi; Li, Hongfeng; Chen, Peng; Sun, Wenbin; Zhang, Lei; Yan, Pengfei

    2015-02-01

    Self-assembly reaction of 2-aldehyde-8-hydroxyquinoline, tris(hydroxymethyl)aminomethane and LnCl3ṡ6H2O affords a series of mononuclear lanthanide complexes Ce(baho)2·Et2O (1) (H2baho = 2,8-bis(2-(8-hydroxylquinolinyl))-1-aza-5-hydroxymethyl-3,7-dioxabicyclo[3.3.0]octane), Dy(nhm)2Cl·0.5H2O (2) and Ln(nhm)2Cl·0.5C6H14 (Ln = Ho (3), Er (4), Yb (5) and Hnhm = N-(2-(8-hydroxylquinolinyl)methylene)(trishydroxymethyl)methylamine. The crystal structures have been determined by X-ray crystallographic analysis, and the tetravalence of Ce in 1 has been proven by XPS. Interestingly, the positive charge of Ce4+ ion in 1 is neutralized by two deprotonated baho2- ligands, while two deprotonated nhm- ligands and one Cl- compensate the positive charge of Ln3+ ions in 2-5. Complex 5 exhibit essential NIR luminescence of Yb3+ ion with lifetime of 17.64 μs in solid and 9.96 μs in CH3OH solution.

  8. Vibrational spectroscopic investigations, ab initio and DFT studies on 7-bromo-5-chloro-8-hydroxyquinoline.

    PubMed

    Arjunan, V; Mohan, S; Ravindran, P; Mythili, C V

    2009-05-01

    The Fourier transform infrared (FTIR) and FT-Raman spectra of 7-bromo-5-chloro-8-hydroxyquinoline (BCHQ) have been measured in the range 4000-400 and 4000-100cm(-1), respectively. Complete vibrational assignment and analysis of the fundamental modes of the compound were carried out using the observed FTIR and FT-Raman data. The geometry was optimised without any symmetry constrains using the DFT/B3LYP and HF methods with 6-31G** basis set. The vibrational frequencies which were determined experimentally are compared with those obtained theoretically from ab initio HF and density functional theory (DFT) gradient calculations employing the HF/6-31G** and B3LYP/6-31G** methods for the optimised geometry of the compound. The structural parameters and normal modes of vibration obtained from HF and DFT methods are in good agreement with the experimental data. Normal coordinate analysis was also carried out with ab initio force fields utilising Wilson's FG matrix method. PMID:19112045

  9. Vibrational spectroscopic investigations, ab initio and DFT studies on 7-bromo-5-chloro-8-hydroxyquinoline

    NASA Astrophysics Data System (ADS)

    Arjunan, V.; Mohan, S.; Ravindran, P.; Mythili, C. V.

    2009-05-01

    The Fourier transform infrared (FTIR) and FT-Raman spectra of 7-bromo-5-chloro-8-hydroxyquinoline (BCHQ) have been measured in the range 4000-400 and 4000-100 cm -1, respectively. Complete vibrational assignment and analysis of the fundamental modes of the compound were carried out using the observed FTIR and FT-Raman data. The geometry was optimised without any symmetry constrains using the DFT/B3LYP and HF methods with 6-31G** basis set. The vibrational frequencies which were determined experimentally are compared with those obtained theoretically from ab initio HF and density functional theory (DFT) gradient calculations employing the HF/6-31G** and B3LYP/6-31G** methods for the optimised geometry of the compound. The structural parameters and normal modes of vibration obtained from HF and DFT methods are in good agreement with the experimental data. Normal coordinate analysis was also carried out with ab initio force fields utilising Wilson's FG matrix method.

  10. Chemistry between magnesium and multiple molecules in tris(8-hydroxyquinoline) aluminum films.

    PubMed

    Meloni, Simone; Palma, Amedeo; Schwartz, Jeffrey; Kahn, Antoine; Car, Roberto

    2003-07-01

    Metal organic contacts are at the basis of devices such as organic light emitting diodes (OLEDs). Here, we report a theoretical investigation of the chemical interaction between a Mg atom and an organic film made of tris(8-hydroxyquinoline)aluminum (Alq3) molecules. The latter is modeled either by an isolated molecule or by a bulk crystal. Using first-principles molecular dynamics for structural optimization, we find that an isolated Alq3 molecule and a Mg atom form an ion-pair. However, when the metal atom interacts with molecules in a bulk crystalline environment, we find that an organometallic complex is energetically preferred over the ion-pair. The complex formation is an effect of the environment which makes possible the interaction of the metal atom with several adjacent molecules. Here, our calculated O(1s) and N(1s) core level shifts agree well with recent experimental data on Alq3 films exposed to Mg. Our results resolve the apparent contradiction between experiment and predictions made in previous calculations in which a single Alq3 molecule was used to model a thin film. PMID:12822992

  11. Ligand Field Affected Single-Molecule Magnet Behavior of Lanthanide(III) Dinuclear Complexes with an 8-Hydroxyquinoline Schiff Base Derivative as Bridging Ligand.

    PubMed

    Wang, Wen-Min; Zhang, Hong-Xia; Wang, Shi-Yu; Shen, Hai-Yun; Gao, Hong-Ling; Cui, Jian-Zhong; Zhao, Bin

    2015-11-16

    New dinuclear lanthanide(III) complexes based on an 8-hydroxyquinoline Schiff base derivative and β-diketonate ligands, [Ln2(hfac)4(L)2] (Ln(III) = Gd (1), Tb (2), Dy (3), Ho (4), Er (5)), [Ln2(tfac)4(L)2] (Ln(III) = Gd (6), Tb (7), Dy (8), Ho (9)), and [Dy(bfac)4(L)2·C7H16] (10) (L = 2-[[(4-fluorophenyl)imino] methyl]-8-hydroxyquinoline, hfac = hexafluoroacetylacetonate, tfac = trifluoroacetylacetonate, and bfac = benzoyltrifluoroacetone), have been synthesized. The single-crystal X-ray diffraction data show that complexes 1-10 are phenoxo-O-bridged dinuclear complexes; each eight-coordinated center Ln(III) ion is in a slightly distorted dodecahedral geometry with two bidentate β-diketonate coligands and two μ2-O bridging 8-hydroxyquinoline Schiff base derivative ligands. The magnetic study reveals that 1 and 6 display cryogenic magnetic refrigeration properties, whereas complexes 3, 8, and 10 show different SMM behaviors with energy barriers of 6.77 K for 3, 19.83 K for 8, and 25.65 K for 10. Meanwhile, slow magnetic relaxation was observed in 7, while no out-of-phase alternating-current signals were found for 2. The different dynamic magnetic behaviors of two Tb2 complexes and the three Dy2 complexes mainly derive from the tiny crystal structure changes around the Ln(III) ions. It is also proved that the β-diketonate coligands can play an important role in modulating magnetic dynamics of the lanthanide 8-hydroxyquinoline Schiff base derivative system. PMID:26516660

  12. Synthesis, antimicrobial, and antiviral activities of some new 5-sulphonamido-8-hydroxyquinoline derivatives.

    PubMed

    Kassem, Emad M; El-Sawy, Eslam R; Abd-Alla, Howaida I; Mandour, Adel H; Abdel-Mogeed, Dina; El-Safty, Mounir M

    2012-06-01

    A series of fused pyranopyrazole and pyranoimidazole, namely 5-(3,6-diamino-4-aryl-5-carbonitrile-pyrano(2,3-c)pyrazol-2-yl)sulphonyl-8-hydroxyquinolines (5a-e), 5-(6-amino-4-aryl-5-carbonitrile-pyrano(2,3-c)pyrazol-3-yl)sulphonamido-8-hydroxyquinolines (6a-e), 5-(2-thioxo-4-aryl-5-carbonitrile-6-amino-pyrano(2,3-d)imidazol-2-yl)sulphonyl-8-hydroxyquinolines (10a-e), and 5-(2-oxo-4-aryl-5-carbonitrile-6-amino-pyrano(2,3-d)imidazol-2-yl) sulphonyl-8-hydroxyquinolines (11a-e), have been prepared via condensation of some arylidine malononitriles with 5-sulphonamido-8-hydroxyquinoline derivatives 3, 4, 8 and 9. All the synthesized compounds were screened for their antimicrobial activities, and most of the tested compounds showed potent inhibition growth activity towards Escherichia coli, Pseudomonas aeruginosa (Gramnegative bacteria). Furthermore, six selected compounds were tested for their antiviral activity against avian paramyxovirus type1 (APMV-1) and laryngotracheitis virus (LTV), and the results showed that a concentration range of 3-4 μg per mL of compounds 2, 3, and 4 showed marked viral inhibitory activity for APMV-1 of 5000 tissue culture infected dose fifty (TCID(50)) and LTV of 500 TCID(50) in Vero cell cultures based on their cytopathic effect. Chicken embryo experiments show that compounds 2, 3, and 4 possess high antiviral activity in vitro with an inhibitory concentration fifty (IC(50)) range of 3-4 μg per egg against avian APMV-1 and LTV and their toxic concentration fifty (CC(50)) of 200-300 μg per egg. PMID:22870804

  13. One pot synthesis of functionalized SBA-15 by using an 8-hydroxyquinoline-5-sulfonamide-modified organosilane as precursor.

    PubMed

    Badiei, Alireza; Goldooz, Hassan; Ziarani, Ghodsi Mohammadi; Abbasi, Alireza

    2011-05-01

    A novel functionalized SBA-15 mesoporous material was prepared through co-condensation of tetraethylorthosilicate with an 8-hydroxyquinoline-5-sulfonamide-modified organosilane precursor in the presence of P123 as structure-directing agent. After removal of template, the obtained material was characterized by powder X-ray diffraction (XRD), nitrogen adsorption-desorption, Fourier transform infrared (FT-IR), thermal analysis (TGA-DTA), scanning electron microscopy (SEM), transmission electron microscopy (TEM) and elemental analysis. Then, aluminum quinolate complex was attached covalently to this functionalized SBA-15 by using coordinating ability of grafted 8-HQ and its emission spectra showed a slightly blue shift in comparison with AlQ(3) complex. PMID:21349532

  14. Magnetic susceptibility of Alq 3 powder, pure and Al-doped 8-hydroxyquinoline

    NASA Astrophysics Data System (ADS)

    Burke, Franklyn; Abid, Mohamed; Stamenov, Plamen; Coey, J. M. D.

    2010-05-01

    Single-crystal nanowires several microns long and 100-200 nm in diameter were grown by physical vapour deposition from mixed Alq 3/γ-Al 2O 3 powder. The crystals are orthorhombic Al-doped 8-hydroxyquinoline. The molar susceptibility is -3×10 -9 at room temperature, and it shows a Curie-law upturn below about 50 K. The approach to saturation at low temperature indicates a density of S={1}/{2} defects 4×10 -4 per formula unit. Pure 8-hydroxyquinoline and aluminium (Alq 3) behave similarly. Pressed pellets exhibit much increased paramagnetic susceptibility due to iron ions scavanged from the steel die. Subsequent melting of these samples produces a ferromagnetic signal of order 0.01 A m 2 kg -1, which is attributed to metallic iron nanoclusters in the organic material.

  15. Growth and spectroscopic characterization of a new organic nonlinear optical crystal—8-hydroxyquinoline

    NASA Astrophysics Data System (ADS)

    Krishnakumar, V.; Nagalakshmi, R.; Janaki, P.

    2005-04-01

    A novel organic nonlinear optical crystal 8-hydroxyquinoline having good optical quality has been grown by slow evaporation solution technique using methanol as solvent. The morphology of the grown crystals were identified by X-ray diffraction method. Solubility studies were made under various solvents and solvent mixtures at different temperatures. Functional groups present in the grown material have been identified using FTIR and FT Raman spectra. Transparency was tested using UV-vis spectrophotometer and the second harmonic generation was also verified.

  16. Synthesis and luminescence properties of polymeric complexes of Cu(II), Zn(II) and Al(III) with 8-hydroxyquinoline side group-containing polystyrene

    NASA Astrophysics Data System (ADS)

    Gao, Baojiao; Wei, Xiaopeng; Zhang, Yanyan

    2013-01-01

    Three kinds of metalloquinolate-containing polystyrene were prepared via a polymer reaction and a coordination reaction. 5-Chloromethyl-8-hydroxyquinoline (CHQ) was first prepared through the chloromethylation reaction of 8-hydroxyquinoline (HQ) with 1,4-bichloromethoxy-butane as chloromethylation reagent. A polymer reaction, Friedel-Crafts alkylation reaction, was carried out between polystyrene (PS) and CHQ in the presence of Lewis catalyst, and HQ was bonded onto the side chains of PS, obtaining 8-hydroxyquinoline-functionalized Polystyrene, HQ-PS. And then, by using one-pot method with two-stage procedures, the coordination reaction of HQ-PS and small molecule HQ with metal ions including Al(III), Zn(II) and Cu(II) ions, was allowed to be carried out, and three polymeric metalloquinolates, AlQ3-PS, ZnQ2-PS and CuQ2-PS, were successfully prepared, respectively. In the chemical structures of these polymeric metalloquinolates, metalloquinolates were chemically attached onto the side chains of PS. HQ-PS and three polymeric metalloquinolates were fully characterized by FTIR, 1H NMR and TGA. The luminescence properties of the three polymeric metalloquinolates were mainly investigated by UV/Vis absorption spectra and fluorescence emission spectra in solutions and in solid film states. When excited by the ray at about 365 nm, the three polymeric metalloquinolates have blue-green luminescence, and the main emission peaks in the DMF solutions are located at 490, 482 and 502 nm for AlQ3-PS, ZnQ2-PS and CuQ2-PS, respectively. As compared with their emissions in solutions, the emissions in solid film states are red-shifted to some extent, and the main emission peaks are located at 500, 488 and 510 nm for AlQ3-PS, ZnQ2-PS and CuQ2-PS, respectively. Besides, these polymeric metalloquinolates have higher thermal stability than PS as polymeric skeleton.

  17. 8-Hydroxyquinolines: a review of their metal chelating properties and medicinal applications

    PubMed Central

    Prachayasittikul, Veda; Prachayasittikul, Supaluk; Ruchirawat, Somsak; Prachayasittikul, Virapong

    2013-01-01

    Metal ions play an important role in biological processes and in metal homeostasis. Metal imbalance is the leading cause for many neurodegenerative diseases such as Alzheimer’s disease, Parkinson’s disease, and multiple sclerosis. 8-Hydroxyquinoline (8HQ) is a small planar molecule with a lipophilic effect and a metal chelating ability. As a result, 8HQ and its derivatives hold medicinal properties such as antineurodegenerative, anticancer, antioxidant, antimicrobial, anti-inflammatory, and antidiabetic activities. Herein, diverse bioactivities of 8HQ and newly synthesized 8HQ-based compounds are discussed together with their mechanisms of actions and structure–activity relationships. PMID:24115839

  18. Preconcentration of some metal ions with lanthanum-8-hydroxyquinoline co-precipitation system.

    PubMed

    Feist, Barbara; Mikula, Barbara

    2014-03-15

    A method of separation and preconcentration of cadmium, copper, nickel, lead and zinc at trace level using 8-hydroxyquinoline as a chelating agent and lanthanum(III) as a carrier element is proposed. The heavy metals were determined after preconcentration by inductively coupled plasma optical emission spectrometry (ICP-OES). The results were compared with those obtained using flame atomic absorption spectrometry (F-AAS). The influence of several parameters such as pH, amount of lanthanum(III) as a carrier element, amount of 8-hydroxyquinoline, duration of co-precipitation was examined. Moreover, effects of inorganic matrix on recovery of the determined elements were studied. The detection limits (DL) for ICP-OES were 0.31, 2.9, 1.4, 3.2 and 1.2 μg L(-1) for Cd, Cu, Ni, Pb and Zn, respectively, whereas for F-AAS DL were 0.63, 1.1, 3.2, 2.7 and 0.74 μg L(-1). The recovery of the method for the determined elements was better than 94% with relative standard deviation between 0.63% and 2.9%. The preconcentration factor was 60. The proposed method was successfully applied for determination of Cd, Cu, Ni, Pb, and Zn in plant materials. Accuracy of the proposed method was verified using certified reference material (NCS ZC85006 Tomato). PMID:24206710

  19. 5-Carboxy-8-hydroxyquinoline is a Broad Spectrum 2-Oxoglutarate Oxygenase Inhibitor which Causes Iron Translocation

    PubMed Central

    Aik, WeiShen; Che, Ka Hing; Li, Xuan Shirley; Kristensen, Jan B. L.; King, Oliver N. F.; Chan, Mun Chiang; Yeoh, Kar Kheng; Choi, Hwanho; Walport, Louise J.; Thinnes, Cyrille C.; Bush, Jacob T.; Lejeune, Clarisse; Rydzik, Anna M.; Rose, Nathan R.; Bagg, Eleanor A.; McDonough, Michael A.; Krojer, Tobias; Yue, Wyatt W.; Ng, Stanley S.; Olsen, Lars; Brennan, Paul E.; Oppermann, Udo; Muller-Knapp, Susanne; Klose, Robert J.; Ratcliffe, Peter J.; Schofield, Christopher J.; Kawamura, Akane

    2015-01-01

    2-Oxoglutarate and iron dependent oxygenases are therapeutic targets for human diseases. Using a representative 2OG oxygenase panel, we compare the inhibitory activities of 5-carboxy-8-hydroxyquinoline (IOX1) and 4-carboxy-8-hydroxyquinoline (4C8HQ) with that of two other commonly used 2OG oxygenase inhibitors, N-oxalylglycine (NOG) and 2,4-pyridinedicarboxylic acid (2,4-PDCA). The results reveal that IOX1 has a broad spectrum of activity, as demonstrated by the inhibition of transcription factor hydroxylases, representatives of all 2OG dependent histone demethylase subfamilies, nucleic acid demethylases and γ-butyrobetaine hydroxylase. Cellular assays show that, unlike NOG and 2,4-PDCA, IOX1 is active against both cytosolic and nuclear 2OG oxygenases without ester derivatisation. Unexpectedly, crystallographic studies on these oxygenases demonstrate that IOX1, but not 4C8HQ, can cause translocation of the active site metal, revealing a rare example of protein ligand-induced metal movement PMID:26682036

  20. Aqueous Co(II) adsorption using 8-hydroxyquinoline anchored γ-Fe2O3@chitosan with Co(II) as imprinted ions.

    PubMed

    Hossein Beyki, Mostafa; Shemirani, Farzaneh; Shirkhodaie, Mahsa

    2016-06-01

    A novel, bio-based 8-hydroxyquinoline (8-HQ) anchored magnetic chitosan using Co(II) as imprinted ions was prepared and applied for selective removal of Co(II) from aqueous solutions. At first, γ-Fe2O3 has been synthesized by solvent free precipitation route and then combined with 8-hydroxyquinoline anchored chitosan using epichlorohydrin (EPH) as crosslinking agent. The FT- IR spectra showed that 8-HQ has been successfully anchored onto chitosan structure. Moreover, TEM analysis confirmed that the nanocomposite has core-shell structure. The experimental results showed that equilibrium time was 10min moreover, the maximum adsorption capacity of Co(II) with non-imprinted and surface imprinted polymer at pH 8 were 66.6 and 100mgg(-1), respectively. The selectivity coefficient of Co(II) ions relative to Cd(II), Ni(II) and Pb(II) were 11, 42 and 2, respectively. Prepared biosorbent represented good stability and good repeatability after three cycle of sorption and desorption using 0.5molL-(1) of HNO3 as eluent. Kinetic and thermodynamic behavior were also investigated and result showed that cobalt adsorption followed second order model and endothermic path. PMID:26944662

  1. Seven phenoxido-bridged complexes encapsulated by 8-hydroxyquinoline Schiff base derivatives and β-diketone ligands: single-molecule magnet, magnetic refrigeration and luminescence properties.

    PubMed

    Wang, Shi-Yu; Wang, Wen-Min; Zhang, Hong-Xia; Shen, Hai-Yun; Jiang, Li; Cui, Jian-Zhong; Gao, Hong-Ling

    2016-02-28

    Seven dinuclear complexes based on 8-hydroxyquinoline Schiff base derivatives and β-diketone ligands, [RE2(hfac)4L2] (RE = Y (1), Gd (2), Tb (3), Dy (4), Ho (5), Er (6) and Lu (7); hfac(-) = hexafluoroacetylacetonate; HL = 2-[(4-chloro-phenylimino)-methyl]-8-hydroxyquinoline), have been synthesized, and structurally and magnetically characterized. Complexes 1-7 have similar dinuclear structures, in which each RE(III) ion is eight coordinated by two L(-) and two hfac(-) ligands in a distorted dodecahedron geometry. The luminescence spectra indicate that complex 3 exhibits characteristic Tb(III) ion luminescence, while 1 and 7 show HL ligand luminescence. The magnetic studies reveal that 2 features a magnetocaloric effect with the magnetic entropy change of -ΔSm = 16.83 J kg(-1) K(-1) at 2 K for ΔH = 8 T, and 4 displays slow magnetic relaxation behavior with the anisotropic barrier of 6.7 K and pre-exponential factor τ0 = 5.3 × 10(-6) s. PMID:26792239

  2. Vinyl polymer agglomerate based transition metal cation chelating ion-exchange resin containing the 8-hydroxyquinoline functional group

    SciTech Connect

    Landing, W.M.; Haraldsson, C.; Paxeus, N.

    1986-12-01

    A simple synthetic route has been developed for the immobilization of 8-hydroxyquinoline onto Fractogel TSK, a highly porous, mechanically and chemically stable, hydrophilic organic resin gel. The product exhibits an exchange capacity comparable to the highest values reported for silica-immobilized 8-hydroxyquinoline but is more stable at high pH. The resin's selectivity and efficiency of collection of cationic metal species from freshwater and seawater were investigated. The resin was used in a column sequence to obtain concentration and speciation data for Al, Mn, Fe, Co, Cu, Zn, and Cd in an organic-rich freshwater sample.

  3. Thermally stimulated luminescence of naphthyl-substituted benzidine derivative and tris-8-(hydroxyquinoline) aluminum with and without metal layers

    SciTech Connect

    Forsythe, E.W.; Morton, D.C.; Gao, Y.

    1998-07-01

    Multilayer organic light emitting devices based on tris-8-(hydroxyquinoline) aluminum (Alq{sub 3}) and a naphthyl-substituted benzidine derivative (NPB) have demonstrated practical electroluminescence with a wide range of color. Trap states in these materials play an important role in the carrier transport as well as the light emission process. The authors report the first observation of thermally stimulated luminescence (TSL) from Alq{sub 3} and NPB. The TSL spectra from 8K to 300K were used to determine the trap states in Alq{sub 3} and NPB. The results for Alq{sub 3} show a significant trap distribution at 156K, which corresponds to a mean trap depth ranging from 0.18 to 0.12 eV, whereas the trap states in NPB are centered from 0.15 eV to 0.01 eV. The authors have used TSL to study the trap state properties of thin metal layers in the Alq{sub 3} films. In addition, they report photoluminescence as a function of temperature for Alq{sub 3}. TSL spectroscopy provides a technique to study the trap states in a specific layer of the device structure.

  4. Investigation of organic magnetoresistance dependence on spin-orbit coupling using 8-hydroxyquinolinate rare-earth based complexes

    NASA Astrophysics Data System (ADS)

    Carvalho, R. S.; Costa, D. G.; Ávila, H. C.; Paolini, T. B.; Brito, H. F.; Capaz, Rodrigo B.; Cremona, M.

    2016-05-01

    The recently discovered organic magnetoresistance effect (OMAR) reveals the spin-dependent behavior of the charge transport in organic semiconductors. So far, it is known that hyperfine interactions play an important role in this phenomenon and also that spin-orbit coupling is negligible for light-atom based compounds. However, in the presence of heavy atoms, spin-orbit interactions should play an important role in OMAR. It is known that these interactions are responsible for singlet and triplet states mixing via intersystem crossing and the change of spin-charge relaxation time in the charge mobility process. In this work, we report a dramatic change in the OMAR effect caused by the presence of strong intramolecular spin-orbit coupling in a series of rare-earth quinolate organic complex-based devices. Our data show a different OMAR lineshape compared with the OMAR lineshape of tris(8-hydroxyquinolinate) aluminum-based devices, which are well described in the literature. In addition, electronic structure calculations based on density functional theory help to establish the connection between this results and the presence of heavy central ions in the different complexes.

  5. Kinetics of the complexation of ferric iron with 8-hydroxyquinoline and KELEX 100

    SciTech Connect

    Ki, K.Y; Lemert, R.M.; Chang, H.K.

    1987-01-01

    The complexation reactions of ferric iron with 8-Hydroxyquinoline and KELEX-100 in both aqueous and methanol solutions were studied by using a stopped-flow spectrophotometer. In the aqueous solutions, the observed rate law was found to be first-order with respect to both iron(III) and oxine and inverse-first-order with respect to the hydrogen ion. While in the methanol solution, the rate law was first-order with respect to iron(III) and KELEX-100. Reaction pathes with the formation of the first complex, FeAS , from either FeT or Fe(OH)S were proposed to explain the observed rate law. The activation energies were found to be 5.5 kcal/g-mole and 15 kcal/g-mole for the aqueous and methanol solutions, respectively.

  6. Fluorescence quenching determination of metallothioneins using 8-hydroxyquinoline-5-sulphonic acid-Cd(II) chelate

    NASA Astrophysics Data System (ADS)

    Qian, Qiu-Mei; Wang, Yong-Sheng; Zhou, Bin; Xue, Jin-Hua; Li, Le; Wang, Yong-Song; Wang, Jia-Cheng; Yin, Ji-Cheng; Liu, Shan-Du; Zhao, Hui; Liu, Hui

    2014-01-01

    A novel method for the determination of metallothioneins (MTs) in urine was developed by fluorescence quenching strategy. The response signals linearly correlated with the concentration of MTs in the ranges of 3.12 × 10-8-1.23 × 10-6 mol L-1, and the limit of detection (LOD) was 9.36 × 10-9 mol L-1. The proposed method avoids the label and derivatization steps in common methods, and is reliable, inexpensive and sensitive. Furthermore, the interaction of MTs and 8-hydroxyquinoline-5-sulphonic acid (HQS)-Cd(II) chelate was investigated, and a static quenching mode was proposed to be primarily responsible for the fluorescence quenching event. It could provide a promising potential for the detection of the biomacromolecules which have no native fluorescence, and be benefit to extend the application of fluorescence strategy.

  7. Synthesis of highly luminescent cobalt(ii)-bis(8-hydroxyquinoline) nanosheets as isomeric aromatic amine probes

    NASA Astrophysics Data System (ADS)

    Li, Haibing; Li, Yuling

    2009-09-01

    Highly luminescent and water-soluble cobalt(ii)-bis(8-hydroxyquinoline) (CoQ2) nanosheets have been successfully synthesized via a simple, rapid sonochemical method. The water-soluble CoQ2 nanosheets were characterized by luminescence spectroscopy, UV-vis spectroscopy, FT-IR spectroscopy and transmission electron microscopy (TEM). The CoQ2 nanosheets allow highly sensitive and selective determination of p-nitroaniline via fluorescence quenching. Under optimal conditions, the relative fluorescence intensities of nanosheets decreased linearly with increasing p-nitroaniline. However, the sensitivity of CoQ2 nanosheets toward other aromatic amines including o-diaminobenzene, m-diaminobenzene, p-diaminobenzene, p-toluidine, o-nitroaniline, m-nitroaniline, p-chloroaniline and aniline is negligible. It is found that p-nitroaniline can quench the luminescence of CoQ2 nanosheets in a concentration-dependent manner that is best described by a Stern-Volmer-type equation. The possible underlying mechanism is discussed.Highly luminescent and water-soluble cobalt(ii)-bis(8-hydroxyquinoline) (CoQ2) nanosheets have been successfully synthesized via a simple, rapid sonochemical method. The water-soluble CoQ2 nanosheets were characterized by luminescence spectroscopy, UV-vis spectroscopy, FT-IR spectroscopy and transmission electron microscopy (TEM). The CoQ2 nanosheets allow highly sensitive and selective determination of p-nitroaniline via fluorescence quenching. Under optimal conditions, the relative fluorescence intensities of nanosheets decreased linearly with increasing p-nitroaniline. However, the sensitivity of CoQ2 nanosheets toward other aromatic amines including o-diaminobenzene, m-diaminobenzene, p-diaminobenzene, p-toluidine, o-nitroaniline, m-nitroaniline, p-chloroaniline and aniline is negligible. It is found that p-nitroaniline can quench the luminescence of CoQ2 nanosheets in a concentration-dependent manner that is best described by a Stern-Volmer-type equation

  8. Novel Fluorinated 8-Hydroxyquinoline Based Metal Ionophores for Exploring the Metal Hypothesis of Alzheimer's Disease.

    PubMed

    Liang, Steven H; Southon, Adam G; Fraser, Benjamin H; Krause-Heuer, Anwen M; Zhang, Bo; Shoup, Timothy M; Lewis, Rebecca; Volitakis, Irene; Han, Yifeng; Greguric, Ivan; Bush, Ashley I; Vasdev, Neil

    2015-09-10

    Zinc, copper, and iron ions are involved in amyloid-beta (Aβ) deposition and stabilization in Alzheimer's disease (AD). Consequently, metal binding agents that prevent metal-Aβ interaction and lead to the dissolution of Aβ deposits have become well sought therapeutic and diagnostic targets. However, direct intervention between diseases and metal abnormalities has been challenging and is partially attributed to the lack of a suitable agent to determine and modify metal concentration and distribution in vivo. In the search of metal ionophores, we have identified several promising chemical entities by strategic fluorination of 8-hydroxyquinoline drugs, clioquinol, and PBT2. Compounds 15-17 and 28-30 showed exceptional metal ionophore ability (6-40-fold increase of copper uptake and >2-fold increase of zinc uptake) and inhibition of zinc induced Aβ oligomerization (EC50s < ∼5 μM). These compounds are suitable for further development as drug candidates and/or positron emission tomography (PET) biomarkers if radiolabeled with (18)F. PMID:26396692

  9. White light emission from exciplex using tris-(8-hydroxyquinoline)aluminum as chromaticity-tuning layer

    SciTech Connect

    Feng, Jing; Li, Feng; Gao, Wenbao; Liu, Shiyong; Liu, Yu; Wang, Yue

    2001-06-18

    We demonstrate efficient organic white light-emitting devices (LEDs), using N,N{prime}-diphenyl-N,N{prime}-bis(1-naphthyl){endash}(1,1{prime}-biphenyl)-4,4{prime}-diamine (NPB) as the hole-transporting layer, 1,6-bis(2-hydroxyphenyl)pyridine boron complex [(dppy)BF] as the emitting layer, tris-(8-hydroxyquinoline)aluminum (Alq) as the electron-transporting and chromaticity-tuning layer. The white light comes from exciplex emission at the solid-state interface between (dppy)BF and NPB in addition to the exciton emission from NPB and (dppy)BF, respectively. The chromaticity of white emission can be tuned by adjusting the thickness of the Alq layer. The white LEDs with an Alq thickness of 15 nm exhibit a maximum luminescence of 2000 cd/m2 and efficiency of 0.58 lm/W, and the Commission Internationale De l{close_quote}Eclairage coordinates of resulting emission vary from (0.29,0.33) to (0.31,0.35) with increasing forward bias from 10 to 25 V. The region is very close to the equienergy white point (0.33,0.33). {copyright} 2001 American Institute of Physics.

  10. Ring-substituted 8-hydroxyquinoline-2-carboxanilides as photosystem II inhibitors.

    PubMed

    Jampilek, Josef; Kralova, Katarina; Pesko, Matus; Kos, Jiri

    2016-08-15

    Ring-substituted 8-hydroxyquinoline-2-carboxanilides inhibited photosynthetic electron transport (PET) through photosystem (PS) II. Their inhibitory efficiency depended on the compound lipophilicity, the electronic properties of the substituent R and the position of the substituent R on the benzene ring. The most effective inhibitors showing IC50 values in the range 2.3-3.6μM were substituted in C'(3) by F, CH3, Cl and Br. The dependence of the PET-inhibiting activity on the lipophilicity of the compounds was quasi-parabolic for 3-substituted derivatives, while for C'(2) ones a slight increase and for C'(4) derivatives a sharp decrease of the activity were observed with increasing lipophilicity. In addition, the dependence of PET-inhibiting activity on electronic Hammett's σ parameter of the substituent R was observed with optimum σ value 0.06 for C'(4) and 0.34 for C'(3) substituted derivatives, while the value of σ parameter did not significantly influence the PET-inhibiting activity of C'(2) substituted compounds. Interactions of the studied compounds with chlorophyll a and aromatic amino acids present in the pigment-protein complexes mainly in PS II were documented by fluorescence spectroscopy. The section between P680 and plastoquinone QB occurring on the acceptor side of PS II can be suggested as the site of action of the compounds. PMID:27432762

  11. Synthesis and photophysics of novel 8-hydroxyquinoline aluminum metal dye with hole transfer groups.

    PubMed

    Wang, Xiaoju; Feng, Liheng; Chen, Zhaobin

    2008-12-15

    A novel luminescent dye metal complex, (CZHQ)3Al, with 8-hydroxyquinoline aluminum and hole-transporting carbazole units was designed and synthesized. The (CZHQ)3Al optical properties were carefully investigated by UV-vis absorption and fluorescence spectra in diluent solution. The results showed that the luminescent quantum yield of (CZHQ)3Al was 0.62 in DMSO and it emitted red-light with the band gap of 2.89 eV estimated from the onset absorption. In addition, the light-emission of (CZHQ)3Al can be quenched by electron acceptor (dimethylterephalate), where the process followed the Stern-Volmer equation. However, the fluorescent intensities of (CZHQ)3Al were slowly increased with the addition of electron donor (N,N-dimethylaniline). Furthermore, the molecular interactions of (CZHQ)3Al with fullerene (C60) and carbon nanotubes (CNTs) were also respectively investigated, which indicated the metal dye can be used as new fluorescent probe. PMID:18550423

  12. DFT studies of the bonding mechanism of 8-hydroxyquinoline and derivatives on the (111) aluminum surface.

    PubMed

    Chiter, Fatah; Lacaze-Dufaure, Corinne; Tang, Hao; Pébère, Nadine

    2015-09-14

    The 8-hydroxyquinoline (8-HQ) molecule is an efficient corrosion inhibitor for aluminum and is also used in organic electronic devices. In this paper, the adsorption modes of 8-HQ and its derivatives (tautomer, dehydrogenated and hydrogenated species) on the Al(111) surface are characterized using dispersion corrected density functional theory calculations. The 8-HQ molecule is physisorbed and is chemisorbed on the aluminum surface with similar adsorption energy (-0.86 eV to -1.11 eV) and these adsorption modes are stabilized by vdW interactions. The binding of the dehydrogenated species is the strongest one (adsorption energy of -3.27 eV to -3.45 eV), followed by the tautomer molecule (-2.16 eV to -2.39 eV) and the hydrogenated molecule (-1.71 eV) that bind weaker. In all the chemisorbed configurations there is a strong electronic transfer from the Al substrate to the adsorbate (0.72 e to 2.16 e). The adsorbate is strongly distorted and its deformation energy is high (0.55 eV to 2.77 eV). The analysis of the projected density of states onto the orbitals of the molecule and the electronic density variation upon adsorption (Δρ) between the molecule and the surface account for covalent bonding. PMID:26243038

  13. Isotope effect in the spin response of aluminum tris(8-hydroxyquinoline) based devices

    NASA Astrophysics Data System (ADS)

    Nguyen, Tho D.; Basel, T. P.; Pu, Y.-J.; Li, X.-G.; Ehrenfreund, E.; Vardeny, Z. V.

    2012-06-01

    We studied the spin response of various magnetic field effects and magnetotransport in both protonated and deuterated aluminum tris(8-hydroxyquinoline) [Alq3]-based organic light emitting diodes and spin-valve devices. Both conductivity-detected magnetic resonance in diodes and magnetoresistance in spin valves show substantial isotope dependence pointing to the importance of the hyperfine interaction (HFI) in the spin response of spin ½ charge polarons in Alq3. In addition, the low field (B < 20 mT) magnetoelectroluminescence (MEL) response is also isotope sensitive, showing that HFI-induced spin mixing of polaron-pairs spin sublevels dominates this response too. However, the magnetoconductance (MC) response was found to be much less sensitive to isotope exchange at low fields, in agreement with previous studies. The disparity between the isotope sensitivity of MC and MEL responses in Alq3 indicates that the HFI in the MC response is overwhelmed by an isotope independent spin mixing mechanism. We propose that collisions of spin ½ carriers—with triplet species such as polaron pairs may be the main spin mixing mechanism in the low field MC response in Alq3 diodes.

  14. Fluorescent complexes of nucleic acids/8-hydroxyquinoline/lanthanum(III) and the fluorometry of nucleic acids

    SciTech Connect

    Cheng Zhi Huang; Ke An Li; Shen Yang Tong

    1996-07-01

    The ternary fluorescent complexes of nucleic acids/8-hydroxyquinoline/lanthanum (III) were studied. Nucleic acids in the study involve natured and thermally denatured calf thymus DNA, fish sperm DNA and yeast RNA. In the range of PH 8.0-8.4 (controlled by NH{sub 3}-NH{sub 4}Cl buffer) ternary fluorescent complexes are formed which emit at 485.0 nm for calf thymus DNA and at 480.0 nm for fish sperm DNA when excited at 265.0 nm. Based on the fluorescence reactions sensitive fluorometric methods for nucleic acids were proposed. Using optimal conditions, the calibration curves were linear in the range of 0.4 --3.6 {mu}g{sup .}ml{sup -1} for calf thymus DNA, 0.4 -- 4.0 {mu}g{sup .}ml{sup -1} for fish sperm DNA and 0.4 --4.0{mu}g{sup .}ml{sup -1} for yeast RNA, respectively. Five synthetic samples were determined with satisfaction.

  15. Quantitative High-Throughput Screening Identifies 8-Hydroxyquinolines as Cell-Active Histone Demethylase Inhibitors

    PubMed Central

    Kawamura, Akane; Rose, Nathan R.; Ng, Stanley S.; Quinn, Amy M.; Rai, Ganesha; Mott, Bryan T.; Beswick, Paul; Klose, Robert J.; Oppermann, Udo; Jadhav, Ajit; Heightman, Tom D.; Maloney, David J.; Schofield, Christopher J.; Simeonov, Anton

    2010-01-01

    Background Small molecule modulators of epigenetic processes are currently sought as basic probes for biochemical mechanisms, and as starting points for development of therapeutic agents. Nε-Methylation of lysine residues on histone tails is one of a number of post-translational modifications that together enable transcriptional regulation. Histone lysine demethylases antagonize the action of histone methyltransferases in a site- and methylation state-specific manner. Nε-Methyllysine demethylases that use 2-oxoglutarate as co-factor are associated with diverse human diseases, including cancer, inflammation and X-linked mental retardation; they are proposed as targets for the therapeutic modulation of transcription. There are few reports on the identification of templates that are amenable to development as potent inhibitors in vivo and large diverse collections have yet to be exploited for the discovery of demethylase inhibitors. Principal Findings High-throughput screening of a ∼236,000-member collection of diverse molecules arrayed as dilution series was used to identify inhibitors of the JMJD2 (KDM4) family of 2-oxoglutarate-dependent histone demethylases. Initial screening hits were prioritized by a combination of cheminformatics, counterscreening using a coupled assay enzyme, and orthogonal confirmatory detection of inhibition by mass spectrometric assays. Follow-up studies were carried out on one of the series identified, 8-hydroxyquinolines, which were shown by crystallographic analyses to inhibit by binding to the active site Fe(II) and to modulate demethylation at the H3K9 locus in a cell-based assay. Conclusions These studies demonstrate that diverse compound screening can yield novel inhibitors of 2OG dependent histone demethylases and provide starting points for the development of potent and selective agents to interrogate epigenetic regulation. PMID:21124847

  16. Energy transfer ultraviolet photodetector with 8-hydroxyquinoline derivative-metal complexes as acceptors

    NASA Astrophysics Data System (ADS)

    Wu, Shuang-Hong; Li, Wen-Lian; Chen, Zhi; Li, Shi-Bin; Wang, Xiao-Hui; Wei, Xiong-Bang

    2015-02-01

    We choose 8-hydroxyquinoline derivative-metal complexes (Beq, Mgq, and Znq) as the acceptors (A) and 4,4',4”-tri-(2-methylphenyl phenylamino) triphenylaine (m-MTDATA) as the donor (D) respectively to study the existing energy transfer process in the organic ultraviolet (UV) photodetector (PD), which has an important influence on the sensitivity of PDs. The energy transfer process from D to A without exciplex formation is discussed, differing from the working mechanism of previous PDs with Gaq [Zisheng Su, Wenlian Li, Bei Chu, Tianle Li, Jianzhuo Zhu, Guang Zhang, Fei Yan, Xiao Li, Yiren Chen and Chun-Sing Lee 2008 Appl. Phys. Lett. 93 103309)] and REq [J. B. Wang, W. L. Li, B. Chu, L. L. Chen, G. Zhang, Z. S. Su, Y. R. Chen, D. F. Yang, J. Z. Zhu, S. H. Wu, F. Yan, H. H. Liu, C. S. Lee 2010 Org. Electron. 11 1301] used as an A material. Under 365-nm UV irradiation with an intensity of 1.2 mW/cm2, the m-MTDATA:Beq blend device with a weight ratio of 1:1 shows a response of 192 mA/W with a detectivity of 6.5× 1011 Jones, which exceeds those of PDs based on Mgq (146 mA/W) and Znq (182 mA/W) due to better energy level alignment between m-MTDATA/Beq and lower radiative decay. More photophysics processes of the PDs involved are discussed in detail. Project supported by the National Natural Science Foundation of China (Grant Nos. 61371046, 61405026, 61474016, and 61421002) and China Postdoctoral Science Foundation (Grant No. 2014M552330).

  17. TAME5OX, abiotic siderophore analogue to enterobactin involving 8-hydroxyquinoline subunits: thermodynamic and photophysical studies.

    PubMed

    Akbar, Rifat; Baral, Minati; Kanungo, B K

    2015-05-01

    The synthesis, thermodynamic and photophysical properties of trivalent metal complexes of biomimetic nonadentate analogue, 5,5'-(2-(((8-hydroxyquinolin-5-yl)methylamino)methyl)-2-methylpropane-1,3-diyl)bis(azanediyl)bis(methylene)diquinolin-8-ol (TAME5OX), have been described. Combination of absorption and emission spectrophotometry, potentiometry, electrospray mass spectrometry, IR, and theoretical investigation were used to fully characterize metal (Fe(+3), Al(+3) and Cr(+3)) chelates of TAME5OX. In solution, TAME5OX forms protonated complexes [M(H3L)](3+) below pH 3.4, which consecutively deprotonates through one to three-proton processes with rise of pH. The formation constants (Logβ11n) of neutral complexes formed at or above physiological pH, have been determined to be 30.18, 23.27 and 22.02 with pM values of 31.16, 18.07 and 18.12 for Fe(+3), Al(+3) and Cr(+3) ions, respectively, calculated at pH 7.4, indicating TAME5OX is a powerful among synthetic metal chelator. The results clearly demonstrate that the ligand in a tripodal orchestration firmly binds these ions over wide pH range and forms distorted octahedral complexes. The binding and the coordination event could be monitored from absorption and fluorescence spectroscopy. The high thermodynamic stability in water at physiological pH of ferric complex of TAME5OX indicates that these complexes are resistant to hydrolysis and therefore are well suited for the development of device for applications as probes. The ligand displays high sensitive fluorescence enhancement to Al(3+) at pH 7.4, in water. Moreover, TAME5OX can distinguish Al(3+) from Fe(3+) and Cr(3+) via two different sensing mechanisms: photoinduced electron transfer (PET) for Al(3+) and internal charge transfer (ICT) for Fe(3+) and Cr(3+). Density functional theory was employed for optimization and evaluation of vibrational modes, NBO analysis, excitation and emission properties of the different species of metal complexes observed by solution

  18. TAME5OX, abiotic siderophore analogue to enterobactin involving 8-hydroxyquinoline subunits: Thermodynamic and photophysical studies

    NASA Astrophysics Data System (ADS)

    Akbar, Rifat; Baral, Minati; Kanungo, B. K.

    2015-05-01

    The synthesis, thermodynamic and photophysical properties of trivalent metal complexes of biomimetic nonadentate analogue, 5,5‧-(2-(((8-hydroxyquinolin-5-yl)methylamino)methyl)-2-methylpropane-1,3-diyl)bis(azanediyl)bis(methylene)diquinolin-8-ol (TAME5OX), have been described. Combination of absorption and emission spectrophotometry, potentiometry, electrospray mass spectrometry, IR, and theoretical investigation were used to fully characterize metal (Fe+3, Al+3 and Cr+3) chelates of TAME5OX. In solution, TAME5OX forms protonated complexes [M(H3L)]3+ below pH 3.4, which consecutively deprotonates through one to three-proton processes with rise of pH. The formation constants (Log β11n) of neutral complexes formed at or above physiological pH, have been determined to be 30.18, 23.27 and 22.02 with pM values of 31.16, 18.07 and 18.12 for Fe+3, Al+3 and Cr+3 ions, respectively, calculated at pH 7.4, indicating TAME5OX is a powerful among synthetic metal chelator. The results clearly demonstrate that the ligand in a tripodal orchestration firmly binds these ions over wide pH range and forms distorted octahedral complexes. The binding and the coordination event could be monitored from absorption and fluorescence spectroscopy. The high thermodynamic stability in water at physiological pH of ferric complex of TAME5OX indicates that these complexes are resistant to hydrolysis and therefore are well suited for the development of device for applications as probes. The ligand displays high sensitive fluorescence enhancement to Al3+ at pH 7.4, in water. Moreover, TAME5OX can distinguish Al3+ from Fe3+ and Cr3+ via two different sensing mechanisms: photoinduced electron transfer (PET) for Al3+ and internal charge transfer (ICT) for Fe3+ and Cr3+. Density functional theory was employed for optimization and evaluation of vibrational modes, NBO analysis, excitation and emission properties of the different species of metal complexes observed by solution studies.

  19. Stable 8-hydroxyquinolinate-based podates as efficient sensitizers of lanthanide near-infrared luminescence.

    PubMed

    Comby, Steve; Imbert, Daniel; Chauvin, Anne-Sophie; Bünzli, Jean-Claude G

    2006-01-23

    New polydentate ligands (e.g., Tsox and TsoxMe) have been synthesized to take advantage of the chelating effect of bidentate 8-hydroxyquinolinate subunits connected to a N,N,N',N'-tetraaminopropyl-1,2-ethylenediamine framework and with the aim of sensitizing the NIR luminescence of Nd(III) and Yb(III) ions. Ten pK(a)'s have been determined and the interaction between the ligands and Ln(III) ions in dilute aqueous solution has been probed both by potentiometric and spectrophotometric titrations. These studies have been mostly performed with the Eu(III) ion, which is in the middle of the lanthanide series, and extended to other ions (La(III), Er(III), Lu(IIII)). Stable complexes with Ln(III) ions are formed (pLn in the range of 14-16), the four chromophoric units being coordinated to the metal center, exploiting the entropic effect generated by the anchor. The monometallic complexes [Ln(H(2)L)](3)(-) exist as the major species at physiological pH regardless of the lanthanide used. Lifetime determinations of the Nd((4)F(3/2)) and Yb((2)F(5/2)) excited levels in both H(2)O and D(2)O at buffered pH point to the absence of water molecules bound in the inner coordination sphere of the Ln(III). Photophysical properties of the free ligands and of their lanthanide complexes have been investigated in buffered aqueous solutions both at room temperature and 77 K. The low-energy triplet state makes energy transfers from the ligand to the metal ions possible; this leads to a sizable sensitization of the Nd(III)- or Yb(III)-centered luminescence ( = 0.02% and = 0.18%) for Tsox chelates. Methylation of the amide functions removes the quenching mechanism induced by the proximate N-H vibrations and increases both the lifetimes and quantum yields of the TsoxMe chelates ( = 0.04% and = 0.37%). In fact, TsoxMe yields one of the most luminescent Yb(III) compounds known in water, and this ligand appears to be suitable for the development of NIR probes for bioanalyses. PMID:16411709

  20. Antimicrobial Activity of Metal & Metal Oxide Nanoparticles Interfaced With Ligand Complexes Of 8-Hydroxyquinoline And α-Amino Acids

    NASA Astrophysics Data System (ADS)

    Bhanjana, Gaurav; Kumar, Neeraj; Thakur, Rajesh; Dilbaghi, Neeraj; Kumar, Sandeep

    2011-12-01

    Antimicrobial nanotechnology is a recent addition to the fight against disease causing organisms, replacing heavy metals and toxins. In the present work, mixed ligand complexes of metals like zinc, silver etc. and metal oxide have been synthesized using 8-hydroxyquinoline (HQ) as a primary ligand and N-and/O-donor amino acids such as L-serine, L-alanine, glycine, cysteine and histidine as secondary ligands. These complexes were characterized using different spectroscopic techniques. The complexes were tested for antifungal and antibacterial activity by using agar well diffusion bioassay.

  1. A study on the spectroscopic, energy band, and optoelectronic properties of α,ω-dihexylsexithiophene/tris(8-hydroxyquinolinate) gallium blends; DH6T/Gaq3 composite system.

    PubMed

    Muhammad, Fahmi F; Yahya, Mohd Yazid; Ketuly, Kamal Aziz; Muhammad, Abdulkader Jaleel; Sulaiman, Khaulah

    2016-12-01

    In this work the optical response, spectroscopic behaviour, and optoelectronic properties of solution and solid state composite systems based on α,ω-dihexylsexithiophene/tris(8-hydroxyquinolinate) gallium (DH6T/Gaq3) are studied upon the incorporation of different molar percentages of Gaq3. UV-vis, PL, FTIR spectrophotometers and SEM technique were utilized to perform the investigations. The results showed a reduced energy band (Eg) (from 2.33eV to 1.83eV) and a broadened absorption spectrum for the blend system when 29.8% molar of Gaq3 was incorporated. These were attributed to the enhanced intermolecular interactions that are brought about by the increased strength of π-π overlap between the molecular moieties. A mathematical formula was developed to interpret the non-monotonic change occurred in Eg, while numerical calculations have been made to assign the type and nature of the electronic transitions governing the spectroscopic behaviour of the system. The results were elaborated and comprehensively discussed in terms of the exciton generation, energy band theory, molecular interactions, and spatial geometry. PMID:27372510

  2. Synthesis and electroluminescence properties of a new aluminium complex [5-choloro-8-hydroxyquinoline] bis [2,2'bipyridine] Aluminium Al(Bpy)2(5-Clq)

    NASA Astrophysics Data System (ADS)

    Kumar, Rahul; Bhargava, Parag; Srivastava, Ritu; Singh, Punita

    2015-11-01

    We have synthesized a new aluminium complex, [5-choloro-8-hydroxyquinoline] bis[2,2'bipyridine] Aluminium Al(Bpy)2(5-Clq) and characterized it for structural, thermal and photoluminescence properties. The prepared material was characterized by Fourier -transformed infra-red spectroscopy (FTIR), thermal gravimetric analysis (TGA) and photoluminescence. The prepared material showed thermal stability up to 240 °C. The photoluminescence spectrum of Al(Bpy)2(5-Clq) in toluene solution showed peak at 515 nm. This material was used as an emissive layer in organic light emitting diodes (OLEDs). The fundamental structure of device is ITO/F4-TCNQ(1 nm)/α-NPD(35 nm)/Al(Bpy)2(5-Clq) (35 nm)/BCP(6 nm)/Alq3(28 nm)/LiF(1 nm)/Al(150 nm). The device emits an yellowish green light (CIE coordinates, x = 0.32, y = 0.52) with maximum luminescence 314 Cd/m2 at 18 V. The maximum current efficiency of OLED was 0.09 Cd/A and maximum power efficiency was 0.03 lm/W at 9 V respectively.

  3. Paramagnetic relaxation enhancement of membrane proteins by incorporation of the metal-chelating unnatural amino acid 2-amino-3-(8-hydroxyquinolin-3-yl) propanoic acid (HQA)

    PubMed Central

    Park, Sang Ho; Wang, Vivian; Radoicic, Jasmina; De Angelis, Anna A.; Berkamp, Sabrina; Opella, Stanley J.

    2014-01-01

    The use of paramagnetic constraints in protein NMR is an active area of research because of the benefits of long-range distance measurements (>10 Å). One of the main issues in successful execution is the incorporation of a paramagnetic metal ion into diamagnetic proteins. The most common metal ion tags are relatively long aliphatic chains attached to the side chain of a selected cysteine residue with a chelating group at the end where it can undergo substantial internal motions, decreasing the accuracy of the method. An attractive alternative approach is to incorporate an unnatural amino acid (UAA) that binds metal ions at a specific site on the protein using the methods of molecular biology. Here we describe the successful incorporation of the unnatural amino acid 2-amino-3-(8-hydroxyquinolin-3-yl) propanoic acid (HQA) into two different membrane proteins by heterologous expression in E. coli. Fluorescence and NMR experiments demonstrate complete replacement of the natural amino acid with HQA and stable metal chelation by the mutated proteins. Evidence of site-specific intra- and inter-molecular PREs by NMR in micelle solutions sets the stage for the use of HQA incorporation in solid-state NMR structure determinations of membrane proteins in phospholipid bilayers. PMID:25430059

  4. Tumor Cellular Proteasome Inhibition and Growth Suppression by 8-Hydroxyquinoline and Clioquinol Requires Their Capabilities to Bind Copper and Transport Copper into Cells

    PubMed Central

    Zhai, Shumei; Yang, Lei; Cui, Qiuzhi Cindy; Sun, Ying; Dou, Q. Ping; Yan, Bing

    2009-01-01

    We have previously reported that when mixed with copper, 8-hydroxyquinoline (8-OHQ) and its analog clioquinol (CQ) inhibited the proteasomal activity and proliferation in cultured human cancer cells. CQ treatment of high copper-containing human tumor xenografts also caused cancer suppression, associated with proteasome inhibition in vivo. However, the nature of copper dependence of these events has not been elucidated experimentally. In the current study, by using chemical probe molecules that mimic structures of 8-OHQ and CQ, but have no copper binding capability, we dissected the complex cellular processes elicited by 8-OHQ-Cu or CQ-Cu mixture and revealed that copper-binding to 8-OHQ or CQ is required for transportation of copper complex into human breast cancer cells and the consequent proteasome-inhibitory, growth-suppressive and apoptosis-inducing activities. In contrast, the non-copper-binding analogs of 8-OHQ or CQ blocked the very first step – copper binding in this chain of events mediated by 8-OHQ-Cu or CQ-Cu. PMID:19809836

  5. Synthesis and electroluminescence characterization of a new aluminum complex, [8-hydroxyquinoline] bis [2, 2'bipyridine] aluminum Al(Bpy)2q

    NASA Astrophysics Data System (ADS)

    Rahul, Kumar; Ritu, Srivastava; Punita, Singh

    2016-01-01

    We have synthesized and characterized a new electroluminescent material, [8-hydroxyquinoline] bis [2,2'bipyridine] aluminum. A solution of this material Al(Bpy)2q in toluene showed absorption maxima at 380 nm, which was attributed to the moderate energy (π-π*) transitions of the aromatic rings. The photoluminescence spectrum of Al(Bpy)2q in the toluene solution showed a peak at 518 nm. This material shows thermal stability up to 300 °C. The structure of the device is ITO/F4-TCNQ (1 nm)/α-NPD (35 nm)/Al(Bpy)2q (35 nm)/ BCP (6 nm)/Alq3 (28 nm)/LiF (1 nm)/Al (150 nm). This device exhibited a luminescence peak at 515 nm (CIE coordinates, x = 0.32, y = 0.49). The maximum luminescence of the device was 214 cd/m2 at 21 V. The maximum current efficiency of OLED was 0.12 cd/A at 13 V and the maximum power efficiency was 0.03 lm/W at 10 V.

  6. In situ monitoring of thermal crystallization of ultrathin tris(8-hydroxyquinoline) aluminum films using surface-enhanced Raman scattering.

    PubMed

    Muraki, Naoki

    2014-01-01

    Thermal crystallization of 3, 10, and 60 nm-thick tris(8-hydroxyquinoline)aluminum (Alq3) films is studied using surface-enhanced Raman scattering with a constant heating rate. An abrupt higher frequency shift of the quinoline-stretching mode is found to be an indication of a phase transition of Alq3 molecules from amorphous to crystalline. While the 60 nm-thick film shows the same crystallization temperature as a bulk sample, the thinner films were found to have a lower crystallization temperature and slower rate of crystallization. Non-isothermal kinetics analysis is performed to quantify kinetic properties such as the Avrami exponent constants and crystallization rates of ultrathin Alq3 films. PMID:24405952

  7. Experimental and DFT studies of (E)-2-[2-(2,6-dichlorophenyl)ethenyl]-8-hydroxyquinoline: Electronic and vibrational properties

    NASA Astrophysics Data System (ADS)

    Sun, Wenqi; Yuan, Guozan; Liu, Jingxin; Ma, Li; Liu, Chengbu

    2013-04-01

    The title molecule (E)-2-[2-(2,6-dichlorophenyl)ethenyl]-8-hydroxyquinoline (DPEQ) was synthesized and characterized by FT-IR, UV-vis, NMR spectroscopy. The molecular geometry, vibrational frequencies and gauge independent atomic orbital (GIAO) 1H and 13C NMR chemical shift values of the compound in the ground state have been calculated by using the density functional theory (DFT) method. All the assignments of the theoretical frequencies were performed by potential energy distributions using VEDA 4 program. The calculated results indicate that the theoretical vibrational frequencies, 1H and 13C NMR chemical shift values show good agreement with experimental data. The electronic properties like UV-vis spectral analysis and HOMO-LUMO analysis of DPEQ have been reported and compared with experimental data. Information about the size, shape, charge density distribution and site of chemical reactivity of the molecule has been obtained by mapping electron density isosurface with molecular electrostatic potential (MEP).

  8. Selective detection of 2,4,6-trinitrophenol based on a fluorescent nanoscale bis(8-hydroxyquinoline) metal complex.

    PubMed

    Lv, Xiao-Jun; Qi, Liang; Gao, Xiang-Yu; Wang, Huan; Huo, Yuan; Zhang, Zhi-Qi

    2016-04-01

    The reliable and accurate detection of explosives such as 2,4,6-trinitrophenol (TNP) and 2,4,6-trinitrotoluene (TNT) is in high demand for homeland security and public safety. Although extremely high sensitivity towards TNT has been demonstrated, detection of TNP remains a challenge. In this work, a fluorescent nanoscale complex composed of bis(8-hydroxyquinoline) and Al(3+) ions has been prepared, characterized and applied in detection of TNP. This complex exhibits the ability to sense the nitro explosive TNP via a fluorescence quenching mechanism with high selectivity. A simple paper test system for the rapid monitoring of TNP was also investigated. The results show that Bhq-Al is a quite ideal sensing material for trace-level detection of TNP. PMID:26838414

  9. Adsorption of lead (II) ions onto novel cassava starch 5-choloromethyl-8-hydroxyquinoline polymer from an aqueous medium.

    PubMed

    Shah, Prapti U; Raval, Nirav P; Vekariya, Mayur; Wadhwani, Poonam M; Shah, Nisha K

    2016-01-01

    Adsorption of lead (II) ions onto cassava starch 5-choloromethyl-8-hydroxyquinoline polymer (CSCMQ) was investigated with the variation in the parameters of pH, contact time, lead (II) ions concentration, temperature and the adsorbent dose. The Langmuir and Freundlich models have been applied. CSCMQ was characterized by Fourier transform infrared spectroscopy and scanning electron microscopy. Results showed that the adsorption process was better described by the Langmuir model. Adsorption kinetics data obtained for the metal ions sorption were investigated using pseudo-first-order, pseudo-second-order and intraparticle diffusion model. The maximum adsorption capacities (qm) were 46.512, 43.859 and 42.735 mg/g at 25, 35 and 45 °C, respectively. The dynamical data fit well with the second-order kinetics model. The results indicate that CSCMQ could be employed as low-cost material for the adsorption of Pb(II) ions from aqueous medium. PMID:27533869

  10. An Introduction to Multivariate Curve Resolution-Alternating Least Squares: Spectrophotometric Study of the Acid-Base Equilibria of 8-Hydroxyquinoline-5-Sulfonic Acid

    ERIC Educational Resources Information Center

    Rodriguez-Rodriguez, Cristina; Amigo, Jose Manuel; Coello, Jordi; Maspoch, Santiago

    2007-01-01

    A spectrophotometric study of the acid-base equilibria of 8-hydroxyquinoline-5-sulfonic acid to describe the multivariate curve resolution-alternating least squares algorithm (MCR-ALS) is described. The algorithm provides a lot of information and hence is of great importance for the chemometrics research.

  11. Synthesis, characterization and antibacterial activity of mixed ligand dioxouranium complexes of 8-hydroxyquinoline and some amino acids.

    PubMed

    Patil, Sunil S; Shaikh, Manzoor M

    2012-01-01

    Mixed ligand complexes of dioxouranium(VI) of the type [UO2(Q)(L)-2H2O] have been synthesized using 8-hydroxyquinoline (HQ) as a primary ligand and N- and/or O- donor amino acids (HL) such as L-lysine, L-aspartic acid and L-cysteine as secondary ligands. The metal complexes have been characterized on the basis of elemental analysis, electrical conductance, room temperature magnetic susceptibility measurements, spectral and thermal studies. The electrical conductance studies of the complexes in DMF in 10(-3) M concentration indicate their non-electrolytic nature. Room temperature magnetic susceptibility measurements revealed diamagnetic nature of the complexes. Electronic absorption spectra of the complexes show intra-ligand and charge transfer transitions, respectively. Bonding of the metal ion through N- and O- donor atoms of the ligands is revealed by IR studies and the chemical environment of the protons is also confirmed by NMR studies. The thermal analysis data of the complexes indicate the presence of coordinated water molecules. The agar cup and tube dilution methods have been used to study the antibacterial activity of the complexes against the pathogenic bacteria S. aureus, C. diphtherinae, S. typhi and E. coli. PMID:22876610

  12. Toxicity of 8-Hydroxyquinoline in Cryprinus carpio Using the Acute Toxicity Test, Hepatase Activity Analysis and the Comet Assay.

    PubMed

    Yan, Shuaiguo; Chen, Lili; Dou, Xiaofei; Qi, Meng; Du, Qiyan; He, Qiaoqiao; Nan, Mingge; Chang, Zhongjie; Nan, Ping

    2015-08-01

    To evaluate the environmental toxicity of 8-hydroxyquinoline (8-HOQ), an important industrial raw material found in China's major ornamental fish, Cryprinus carpio, using the acute toxicity test, hepatase activity analysis and the comet assay. The results indicated that 8-HOQ had significant acute toxicity in adult C. carpio with a 96 h-LC50 of 1.15 and 0.22 mg L(-1) hepatic quinoline residues as assessed by HPLC. 8-HOQ also induced genotoxicity in the form of strand breaks in the DNA of hepatic cells as shown by the comet assay. With regard to physiological toxicity, 8-HOQ induced a decrease in the activities of hepatic GOT and GPT with increased exposure concentration and time. These data suggest that 8-HOQ may be toxic to the health of aquatic organisms when accidentally released into aquatic ecosystems. The data also suggest that the comet assay may be used in biomonitoring to determine 8-HOQ genotoxicity and hepatic GPT and GOT activities may be potential biomarkers of physiological toxicity. PMID:26067700

  13. Development of a Direct and Continuous Phospholipase D Assay Based on the Chelation-Enhanced Fluorescence Property of 8-Hydroxyquinoline.

    PubMed

    Rahier, Renaud; Noiriel, Alexandre; Abousalham, Abdelkarim

    2016-01-01

    Through its production of phosphatidic acid (PA), phospholipase D (PLD) is strongly involved in vesicular trafficking and cell signaling, making this enzyme an important therapeutic target. However, most PLD assays developed so far are either discontinuous or based on the indirect determination of choline released during PLD-catalyzed phosphatidylcholine hydrolysis, making its kinetic characterization difficult. We present here the development of a direct, specific, and continuous PLD assay that is based on the chelation-enhanced fluorescence property of 8-hydroxyquinoline (8HQ) following Ca(2+) complexation with PLD-generated PA. The real-time fluorescence intensity from 8HQ/Ca(2+)/PA complexes can be converted to concentrations of product using a calibration curve, with a detection limit of 1.2 μM of PA on a microplate scale, thus allowing measurement of the PLD-catalyzed reaction rate parameters. Hence, this assay is well adapted for studying the substrate specificity of PLD, together with its kinetic parameters, using natural phospholipids with various headgroups. In addition, the assay was found to be effective in monitoring the competitive inhibition of PA formation in the production of phosphatidylalcohols following the addition of primary alcohols, such as ethanol, propan-1-ol, or butan-1-ol. Finally, this assay was validated using the purified recombinant Vigna unguiculata PLD, as well as the PLD from Streptomyces chromofuscus, cabbage, or peanuts, and no PA production could be detected using phospholipase A1, phospholipase A2, or phospholipase C, allowing for a reliable determination of PLD activity in crude protein extract samples. This easy to handle PLD assay constitutes, to our knowledge, the first direct and continuous PA determination method on a microplate scale. PMID:26636829

  14. Combined optical gain and degradation measurements in DCM2 doped Tris-(8-hydroxyquinoline)aluminum thin-films

    NASA Astrophysics Data System (ADS)

    Čehovski, Marko; Döring, Sebastian; Rabe, Torsten; Caspary, Reinhard; Kowalsky, Wolfgang

    2016-04-01

    Organic laser sources offer the opportunity to integrate flexible and widely tunable lasers in polymer waveguide circuits, e.g. for Lab-on-Foil applications. Therefore, it is necessary to understand gain and degradation processes for long-term operation. In this paper we address the challenge of life-time (degradation) measurements of photoluminescence (PL) and optical gain in thin-film lasers. The well known guest-host system of aluminum-chelate Alq3 (Tris-(8-hydroxyquinoline)aluminum) as host material and the laser dye DCM2 (4-(Dicyanomethylene)-2- methyl-6-julolidyl-9-enyl-4H-pyran) as guest material is employed as laser active material. Sample layers have been built up by co-evaporation in an ultrahigh (UHV) vacuum chamber. 200nm thick films of Alq3:DCM2 with different doping concentrations have been processed onto glass and thermally oxidized silicon substrates. The gain measurements have been performed by the variable stripe length (VSL) method. This measurement technique allows to determine the thin-film waveguide gain and loss, respectively. For the measurements the samples were excited with UV irradiation (ƛ = 355nm) under nitrogen atmosphere by a passively Q-switched laser source. PL degradation measurements with regard to the optical gain have been done at laser threshold (approximately 3 μJ/cm2), five times above laser threshold and 10 times above laser threshold. A t50-PL lifetime of > 107 pulses could be measured at a maximum excitation energy density of 32 μJ/cm2. This allows for a detailed analysis of the gain degradation mechanism and therefore of the stimulated cross section. Depending on the DCM2 doping concentration C the stimulated cross section was reduced by 35 %. Nevertheless, the results emphasizes the necessity of the investigation of degradation processes in organic laser sources for long-term applications.

  15. 8-Hydroxyquinoline Schiff-base compounds as antioxidants and modulators of copper-mediated Aβ peptide aggregation.

    PubMed

    Gomes, Luiza M F; Vieira, Rafael P; Jones, Michael R; Wang, Michael C P; Dyrager, Christine; Souza-Fagundes, Elaine M; Da Silva, Jeferson G; Storr, Tim; Beraldo, Heloisa

    2014-10-01

    One of the hallmarks of Alzheimer's disease (AD) in the brain are amyloid-β (Aβ) plaques, and metal ions such as copper(II) and zinc(II) have been shown to play a role in the aggregation and toxicity of the Aβ peptide, the major constituent of these extracellular aggregates. Metal binding agents can promote the disaggregation of Aβ plaques, and have shown promise as AD therapeutics. Herein, we describe the syntheses and characterization of an acetohydrazone (8-H2QH), a thiosemicarbazone (8-H2QT), and a semicarbazone (8-H2QS) derived from 8-hydroxyquinoline. The three compounds are shown to be neutral at pH7.4, and are potent antioxidants as measured by a Trolox Equivalent Antioxidant Capacity (TEAC) assay. The ligands form complexes with Cu(II), 8-H2QT in a 1:1 metal:ligand ratio, and 8-H2QH and 8-H2QS in a 1:2 metal:ligand ratio. A preliminary aggregation inhibition assay using the Aβ1-40 peptide showed that 8-H2QS and 8-H2QH inhibit peptide aggregation in the presence of Cu(II). Native gel electrophoresis/Western blot and TEM images were obtained to give a more detailed picture of the extent and pathways of Aβ aggregation using the more neurotoxic Aβ1-42 in the presence and absence of Cu(II), 8-H2QH, 8-H2QS and the drug candidate PBT2. An increase in the formation of oligomeric species is evident in the presence of Cu(II). However, in the presence of ligands and Cu(II), the results match those for the peptide alone, suggesting that the ligands function by sequestering Cu(II) and limiting oligomer formation in this assay. PMID:25019963

  16. Solid Phase Extraction of Inorganic Mercury Using 5-Phenylazo-8-hydroxyquinoline and Determination by Cold Vapor Atomic Fluorescence Spectroscopy in Natural Water Samples

    PubMed Central

    Daye, Mirna; Halwani, Jalal; Hamzeh, Mariam

    2013-01-01

    8-Hydroxyquinoline (8-HQ) was chosen as a powerful ligand for Hg solid phase extraction. Among several chelating resins based on 8-HQ, 5-phenylazo-8-hydroxyquinoline (5Ph8HQ) is used for mercury extraction in which the adsorption dynamics were fully studied. It has been shown that Hg(II) is totally absorbed by 5Ph8HQ within the first 30 minutes of contact time with t1/2 5 minutes, following Langmuir adsorption model. At pH 4, the affinity of mercury is unchallenged by other metals except, for Cu(II), which have shown higher Kd value. With these latter characteristics, 5Ph8HQ was examined for the preconcentration of trace levels of Hg(II). The developed method showed quantitative recoveries of Hg(II) with LOD = 0.21 pg mL−1 and RSD = 3–6% using cold vapor atomic fluorescence spectroscopy (CV-AFS) with a preconcentration factor greater than 250. PMID:24459417

  17. Improved efficiency in organic light-emitting devices with tris-(8-hydroxyquinoline) aluminium doped 9,10-di(2-naphthyl) anthracene emission layer

    NASA Astrophysics Data System (ADS)

    Yuan, Yongbo; Lian, Jiarong; Li, Shuang; Zhou, Xiang

    2008-11-01

    Organic light-emitting devices with tris-(8-hydroxyquinoline) aluminium (Alq3) doped 9,10-di(2-naphthyl) anthracene (ADN) as the emission layer (EML) have been fabricated. These devices exhibit efficient electroluminescence (EL) originated from the Alq3 as the mass ratio of Alq3 to ADN was varied from 1 to 50%. The devices with an optimal Alq3 mass ratio of 10 wt% showed a peak EL efficiency and an external quantum efficiency of 9.1 cd A-1 and 2.7% at a luminance of 1371 cd m-2, which is improved by a factor of 2.2 compared with 4.1 cd A-1 and 1.2% at a luminance of 3267 cd m-2 for conventional devices with the neat Alq3 as the EML.

  18. The importance of holes in aluminium tris-8-hydroxyquinoline (Alq{sub 3}) devices with Fe and NiFe contacts

    SciTech Connect

    Zhang, Hongtao; Desai, P.; Kreouzis, T.; Zhan, Y. Q.; Drew, A. J.; Gillin, W. P.

    2014-01-06

    To study the dominant charge carrier polarity in aluminium tris-8-hydroxyquinoline (Alq{sub 3}) based spin valves, single Alq{sub 3} layer devices with NiFe, ITO, Fe, and aluminium electrodes were fabricated and characterised by Time of Flight (ToF) and Dark Injection (DI) techniques, yielding a lower hole mobility compared to electron mobility. We compare the mobility measured by DI for the dominant carrier injected from NiFe and Fe electrodes into Alq{sub 3}, to that of holes measured by ToF. This comparison leads us to conclude that the dominant charge carriers in Alq{sub 3} based spin valves with NiFe or Fe electrodes are holes.

  19. Characterization of gold-thiol-8-hydroxyquinoline self-assembled monolayers for selective recognition of aluminum ion using voltammetry and electrochemical impedance spectroscopy.

    PubMed

    Shervedani, Reza Karimi; Rezvaninia, Zeinab; Sabzyan, Hassan; Boeini, Hassan Zali

    2014-05-12

    Gold electrode surface is modified via covalent attachment of a synthesized thiol functionalized with 8-hydroxyquinoline, p-((8-hydroxyquinoline)azo) benzenethiol (SHQ), for the first time. The behavior of the nanostructured electrode surface (Au-SHQ) is characterized by electrochemical techniques including cyclic and differential pulse voltammetry (CV and DPV), and electrochemical impedance spectroscopy (EIS). The modified surface is stable in a wide range of potentials and pHs. A surface pKa of 6.0±0.1 is obtained for Au-SHQ electrode using surface acid/base titration curves constructed by CV and EIS measurements as a function of pH. These results helped to determine the charge state of the surface as a function of pH. The gold modified electrode surface showed good affinity for sensing the Al(III) ion at pH 5.5. The sensing process is based on (i) accumulation and complex formation between Al(III) from the solution phase and 8HQ function on the Au electrode surface (recognition step) and (ii) monitoring the impedance of the Au-SHQ-Al(III) complex against redox reaction rate of parabenzoquinone (PBQ) (signal transduction step). The PBQ is found to be a more suitable probe for this purpose, after testing several others. Thus, the sensor was tested for quantitative determination of Al(III) from the solution phase. At the optimized conditions, a linear response, from 1.0×10(-11) to 1.2×10(-5) M Al(III) in semi-logarithmic scale, with a detection limit of 8.32×10(-12) M and mean relative standard deviation of 3.2% for n=3 at 1.0×10(-7) M Al(III) is obtained. Possible interferences from coexisting cations and anions are also studied. The results show that many ions do not interfere significantly with the sensor response for Al(III). Validity of the method and applicability of the sensor are successfully tested by determination of Al(III) in human blood serum samples. PMID:24767148

  20. Synthesis, spectroscopic, thermal, voltammetric studies and biological activity of crystalline complexes of pyridine-2,6-dicarboxylic acid and 8-hydroxyquinoline

    NASA Astrophysics Data System (ADS)

    Çolak, Alper Tolga; Çolak, Ferdağ; Yeşilel, Okan Zafer; Büyükgüngör, Orhan

    2009-11-01

    Two new compounds (8-H 2Q) 2[M(dipic) 2]·6H 2O (M = Co ( 1) and Ni ( 2), 8-HQ = 8-hydroxyquinoline, dipic = dipicolinate) have been prepared and characterized by elemental analysis, spectral (IR and UV-vis), thermal analyses, magnetic measurements and single-crystal X-ray diffraction techniques. Both 1 and 2 consist two 8-hydroxyquinolinium cations, one bis(dipicolinate)M(II) anion [M = Co(II), Ni(II)] and six uncoordinated water molecules. Both 1 and 2 crystallize in the monoclinic space group C2/c. In the compounds anion, each dipic ligand simultaneously exhibits tridentate coordination modes through N atom of pyridine ring and oxygen atoms of the carboxylate groups. The crystal packing of 1 and 2 is a composite of intermolecular hydrogen bonding and C-O⋯π interactions. The in vitro antibacterial and antifungal activities of 1 and 2 were evaluated by the agar well diffusion method by MIC tests. Both new compounds showed the same antimicrobial activity against Gram-positive bacteria and yeast and fungi expect Gram-negative bacteria.

  1. Detection of charge storage on molecular thin films of tris(8-hydroxyquinoline) aluminum (Alq3) by Kelvin force microscopy: a candidate system for high storage capacity memory cells.

    PubMed

    Paydavosi, Sarah; Aidala, Katherine E; Brown, Patrick R; Hashemi, Pouya; Supran, Geoffrey J; Osedach, Timothy P; Hoyt, Judy L; Bulović, Vladimir

    2012-03-14

    Retention and diffusion of charge in tris(8-hydroxyquinoline) aluminum (Alq(3)) molecular thin films are investigated by injecting electrons and holes via a biased conductive atomic force microscopy tip into the Alq(3) films. After the charge injection, Kelvin force microscopy measurements reveal minimal changes with time in the spatial extent of the trapped charge domains within Alq(3) films, even for high hole and electron densities of >10(12) cm(-2). We show that this finding is consistent with the very low mobility of charge carriers in Alq(3) thin films (<10(-7) cm(2)/(Vs)) and that it can benefit from the use of Alq(3) films as nanosegmented floating gates in flash memory cells. Memory capacitors using Alq(3) molecules as the floating gate are fabricated and measured, showing durability over more than 10(4) program/erase cycles and the hysteresis window of up to 7.8 V, corresponding to stored charge densities as high as 5.4 × 10(13) cm(-2). These results demonstrate the potential for use of molecular films in high storage capacity nonvolatile memory cells. PMID:22332966

  2. A Fluorescent Sensor for Al(III) and Colorimetric Sensor for Fe(III) and Fe(II) Based on a Novel 8-Hydroxyquinoline Derivative.

    PubMed

    Lashgari, Negar; Badiei, Alireza; Mohammadi Ziarani, Ghodsi

    2016-09-01

    A novel 8-hydroxyquinoline-based fluorescent and colorimetric chemosensor was designed, synthesized and fully characterized. The sensor showed high selectivity and sensitivity toward Al(3+) over other tested cations in EtOH/H2O (1:99, v/v) medium. The increase in fluorescence intensity was linearly proportional to the concentration of Al(3+) with a detection limit of 7.38 × 10(-6) M. Moreover, the sensor exhibited an obvious color change from yellow to black in the presence of Fe(2+) and Fe(3+) in EtOH/THF (99:1, v/v) solution. The absorbance changes showed a linear response to iron ions with the detection limits of 4.24 × 10(-7) M and 5.60 × 10(-7) M for Fe(2+) and Fe(3+), respectively. Thus, this chemosensor provides a novel approach for selectively recognition of Al(3+), Fe(3+) and Fe(2+) among environmentally relevant metal ions. PMID:27444961

  3. TDDFT study on the excited-state proton transfer of 8-hydroxyquinoline: Key role of the excited-state hydrogen-bond strengthening

    NASA Astrophysics Data System (ADS)

    Lan, Sheng-Cheng; Liu, Yu-Hui

    2015-03-01

    Density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations have been employed to study the excited-state intramolecular proton transfer (ESIPT) reaction of 8-hydroxyquinoline (8HQ). Infrared spectra of 8HQ in both the ground and the lowest singlet excited states have been calculated, revealing a red-shift of the hydroxyl group (-OH) stretching band in the excited state. Hence, the intramolecular hydrogen bond (O-H···N) in 8HQ would be significantly strengthened upon photo-excitation to the S1 state. As the intramolecular proton-transfer reaction occurs through hydrogen bonding, the ESIPT reaction of 8HQ is effectively facilitated by strengthening of the electronic excited-state hydrogen bond (O-H···N). As a result, the intramolecular proton-transfer reaction would occur on an ultrafast timescale with a negligible barrier in the calculated potential energy curve for the ESIPT reaction. Therefore, although the intramolecular proton-transfer reaction is not favorable in the ground state, the ESIPT process is feasible in the excited state. Finally, we have identified that radiationless deactivation via internal conversion (IC) becomes the main dissipative channel for 8HQ by analyzing the energy gaps between the S1 and S0 states for the enol and keto forms.

  4. An effective in vitro and in vivo antileishmanial activity and mechanism of action of 8-hydroxyquinoline against Leishmania species causing visceral and tegumentary leishmaniasis.

    PubMed

    Costa Duarte, Mariana; dos Reis Lage, Letícia Martins; Lage, Daniela Pagliara; Mesquita, Juliana Tonini; Salles, Beatriz Cristina Silveira; Lavorato, Stefânia Neiva; Menezes-Souza, Daniel; Roatt, Bruno Mendes; Alves, Ricardo José; Tavares, Carlos Alberto Pereira; Tempone, André Gustavo; Coelho, Eduardo Antonio Ferraz

    2016-02-15

    The development of new therapeutic strategies to treat leishmaniasis has become a priority. In the present study, the antileishmanial activity of 8-hydroxyquinoline (8-HQN) was investigated against in vitro promastigotes and in vivo intra-macrophage amastigotes of three Leishmania species: Leishmania amazonensis, Leishmania infantum and Leishmania braziliensis. Studies were performed to establish the 50% Leishmania inhibitory concentration (IC50) of 8-HQN, as well as its 50% cytotoxic concentration (CC50) on murine macrophages and in human red blood cells. The inhibition of macrophages infection was also evaluated using parasites that were pre-treated with 8-HQN. The effects of this compound on nitric oxide (NO) production and in the mitochondrial membrane potential were also evaluated. Finally, the therapeutic efficacy of 8-HQN was assessed in a known murine model, L. amazonensis-chronically infected BALB/c mice. Our results showed that 8-HQN was effective against promastigote and amastigote stages of all tested Leishmania species, presenting a selectivity index of 328.0, 62.0 and 47.0 for L. amazonensis, L. infantum and L. braziliensis, respectively. It was effective in treating infected macrophages, as well as in preventing the infection of these cells using pre-treated parasites. In addition, 8-HQN caused an alteration in the mitochondrial membrane potential of the parasites. When administered at 10mg/kg body weight/day by subcutaneous route, this product was effective in reducing the lesion diameter, as well as the parasite load in evaluated tissues and organs of infected animals. The results showed the in vitro and in vivo efficacy of 8-HQN against three different Leishmania species causing tegumentary and/or visceral leishmaniasis, and it could well be used for future therapeutic optimization studies to treat leishmaniasis. PMID:26827866

  5. Single-Molecule-Magnet Behavior and Fluorescence Properties of 8-Hydroxyquinolinate Derivative-Based Rare-Earth Complexes.

    PubMed

    Gao, Hong-Ling; Jiang, Li; Wang, Wen-Min; Wang, Shi-Yu; Zhang, Hong-Xia; Cui, Jian-Zhong

    2016-09-01

    Five tetranuclear rare-earth complexes, [RE4(dbm)4L6(μ3-OH)2] [HL = 5- (4-fluorobenzylidene)-8-hydroxylquinoline; dbm = 1,3-diphenyl-1,3-propanedione; RE = Y (1), Eu (2), Tb (3), Dy (4), Lu (5)], have been synthesized and completely characterized. The X-ray structural analyses show that each [RE4] complex is of typical butterfly or rhombus topology. Each RE(III) center exists in an eight-coordinated square-antiprism environment. Magnetic studies reveal that complex 4 displays single-molecule-magnet behavior below 10 K under a zero direct-current field, with an effective anisotropy barrier (ΔE/kB = 56 K). The fluorescence properties of complexes 1-5 were also investigated. Complexes 2-4 showed their characteristic peaks for the corresponding RE(III) center, while complexes 1 and 5 showed the same emission peaks with the ligand when they were excited at the same wavelength. PMID:27560459

  6. 8-Hydroxyquinoline-based inhibitors of the Rce1 protease disrupt Ras membrane localization in human cells.

    PubMed

    Mohammed, Idrees; Hampton, Shahienaz E; Ashall, Louise; Hildebrandt, Emily R; Kutlik, Robert A; Manandhar, Surya P; Floyd, Brandon J; Smith, Haley E; Dozier, Jonathan K; Distefano, Mark D; Schmidt, Walter K; Dore, Timothy M

    2016-01-15

    Ras converting enzyme 1 (Rce1) is an endoprotease that catalyzes processing of the C-terminus of Ras protein by removing -aaX from the CaaX motif. The activity of Rce1 is crucial for proper localization of Ras to the plasma membrane where it functions. Ras is responsible for transmitting signals related to cell proliferation, cell cycle progression, and apoptosis. The disregulation of these pathways due to constitutively active oncogenic Ras can ultimately lead to cancer. Ras, its effectors and regulators, and the enzymes that are involved in its maturation process are all targets for anti-cancer therapeutics. Key enzymes required for Ras maturation and localization are the farnesyltransferase (FTase), Rce1, and isoprenylcysteine carboxyl methyltransferase (ICMT). Among these proteins, the physiological role of Rce1 in regulating Ras and other CaaX proteins has not been fully explored. Small-molecule inhibitors of Rce1 could be useful as chemical biology tools to understand further the downstream impact of Rce1 on Ras function and serve as potential leads for cancer therapeutics. Structure-activity relationship (SAR) analysis of a previously reported Rce1 inhibitor, NSC1011, has been performed to generate a new library of Rce1 inhibitors. The new inhibitors caused a reduction in Rce1 in vitro activity, exhibited low cell toxicity, and induced mislocalization of EGFP-Ras from the plasma membrane in human colon carcinoma cells giving rise to a phenotype similar to that observed with siRNA knockdowns of Rce1 expression. Several of the new inhibitors were more effective at mislocalizing K-Ras compared to a potent farnesyltransferase inhibitor (FTI), which is significant because of the preponderance of K-Ras mutations in cancer. PMID:26706114

  7. JLK1486, a Bis 8-Hydroxyquinoline-Substituted Benzylamine, Displays Cytostatic Effects in Experimental Gliomas through MyT1 and STAT1 Activation and, to a Lesser Extent, PPARγ Activation12

    PubMed Central

    Bruyère, Céline; Madonna, Sébastien; Van Goietsenoven, Gwendoline; Mathieu, Véronique; Dessolin, Jean; Kraus, Jean-Louis; Lefranc, Florence; Kiss, Robert

    2011-01-01

    Gliomas account for 5% to 7% of all solid cancers in adults and up to 30% of solid cancers in children; glioblastomas are the most malignant type of glioma and often have dismal prognoses. The alkylating agent temozolomide provides the greatest chemotherapeutic benefits currently available; however, glioblastoma patients cannot be cured. Novel drugs that efficiently combat glioblastomas are therefore of great interest. We report here that JLK1486, an 8-hydroxyquinoline-substituted benzylamine, could represent a novel chemical scaffold to reach this goal. Indeed, JLK1486 mediated anticancer activity in vivo (through intravenous as well as oral routes of administrations) in an orthotopic xenograft model and displayed efficiency similar to that of temozolomide. The therapeutic benefits of JLK1486 seem to relate to its ability to activate various transcription factors (including Myt1, STAT1, and peroxisome proliferator-activated receptor γ) in glioma cells. These transcription factors are implicated in the control of glioma cell proliferation, and the resultant global effect of their activation by JLK1486 was cytostatic, not cytotoxic. Thus, the current study opens the door for the development of novel compounds to combat glioblastoma using 8-hydroxyquinoline benzylamine analogs. PMID:21633668

  8. Analytical performance of a lab-made concomitant metal analyzer to generate volatile species of Ag, Au, Cd, Cu, Ni, Sn and Zn using 8-hydroxyquinoline as a reaction media.

    PubMed

    Villanueva-Alonso, Julia; Peña-Vázquez, Elena; Bermejo-Barrera, Pilar

    2012-10-15

    This study evaluated the main parameters affecting Ag, Au, Cd, Cu, Ni, Sn and Zn vapor generation using a lab-made concomitant metal analyzer (CMA) as a reaction chamber and gas-liquid separator. The modifier used in the reaction media was 8-hydroxyquinoline, and Inductively-Coupled Plasma Optical Emission Spectrometry was used as detection technique. The performance of the lab-made concomitant analyzer was compared with the performance of a continuous flow gas-liquid separator and of a cyclonic spray chamber. Standards were prepared in acid media and included 1 mg L(-1) of Co as a catalyzer. The optimum concentrations of the reagents in the standards were: 450 mg L(-1) of 8-hydroxyquinoline and 0.4 M nitric acid. The optimum concentration of sodium borohydride to generate the vapors was 2.25% (w/v) (prepared in 0.4% (w/v) NaOH). The volatile species were swept from the CMA to the torch by an argon flow of 0.6 mL min(-1). The use of the CMA led to an improvement of the detection limits for some elements compared to conventional nebulization: 1.1 μg L(-1) for Ag, 7.0 μg L(-1) for Au and 4.3 μg L(-1) for Sn. The limit of detection for Cu was 1.4 μg L(-1) and for Ni 22.5 μg L(-1). The direct mixing of the reagents on the spray chamber was not effective for Cd and Zn; a deviation of the linearity was observed for these elements. PMID:23141310

  9. Water-Soluble 8-Hydroxyquinoline Conjugate of Amino-Glucose As Receptor for La(3+) in HEPES Buffer, on Whatman Cellulose Paper and in Living Cells.

    PubMed

    Areti, Sivaiah; Bandaru, Sateesh; Teotia, Rohit; Rao, Chebrolu P

    2015-12-15

    A water-soluble glucopyranosyl conjugate, L, has been synthesized and characterized by different analytical and spectral techniques. The L has been demonstrated to have switch-on fluorescence enhancement of ∼75 fold in the presence of La(3+) among the nine lanthanide ions studied in the HEPES buffer at pH 7.4. A minimum detection limit of 140 nM (16 ± 2 ppb) was shown by L for La(3+) in the buffer at physiological pH. The utility of L has been demonstrated by showing its sensitivity toward La(3+) on Whatman filter paper strips. The reversible and reusable action of L has been demonstrated by monitoring the fluorescence changes as a function of the addition of La(3+) followed by F(-) and HPO4(2-) ions. The complexation of L by La(3+) was shown by absorption spectra wherein isosbestic behavior was observed. The Job's plot suggests a 2:1 complex between L and La(3+), and the same was supported by ESI-MS. The control molecular study revealed the necessity of hydroxy quinoline and the amine group for La(3+) ion binding and the glyco-moiety to bring water solubility and biocompatibility. The structural features of the [2L+La(3+)] complex were established by DFT computational calculations. The chemo-ensemble, [2L+La(3+)], is shown responsible for providing intracellular fluorescence imaging in HepG2 cells. PMID:26575324

  10. The urinary antibiotic 5-nitro-8-hydroxyquinoline (Nitroxoline) reduces the formation and induces the dispersal of Pseudomonas aeruginosa biofilms by chelation of iron and zinc.

    PubMed

    Sobke, A; Klinger, M; Hermann, B; Sachse, S; Nietzsche, S; Makarewicz, O; Keller, P M; Pfister, W; Straube, E

    2012-11-01

    Since cations have been reported as essential regulators of biofilm, we investigated the potential of the broad-spectrum antimicrobial and cation-chelator nitroxoline as an antibiofilm agent. Biofilm mass synthesis was reduced by up to 80% at sub-MIC nitroxoline concentrations in Pseudomonas aeruginosa, and structures formed were reticulate rather than compact. In preformed biofilms, viable cell counts were reduced by 4 logs at therapeutic concentrations. Complexation of iron and zinc was demonstrated to underlie nitroxoline's potent antibiofilm activity. PMID:22926564

  11. CoFe2O4 nano-particles functionalized with 8-hydroxyquinoline for dispersive solid-phase micro-extraction and direct fluorometric monitoring of aluminum in human serum and water samples.

    PubMed

    Abdolmohammad-Zadeh, Hossein; Rahimpour, Elaheh

    2015-06-30

    A simple dispersive solid-phase micro-extraction method based on CoFe2O4 nano-particles (NPs) functionalized with 8-hydroxyquinoline (8-HQ) with the aid of sodium dodecyl sulfate (SDS) was developed for separation of Al(III) ions from aqueous solutions. Al(III) ions are separated at pH 7 via complex formation with 8-HQ using the functionalized CoFe2O4 nano-particles sol solution as a dispersed solid-phase extractor. The separated analyte is directly quantified by a spectrofluorometric method at 370nm excitation and 506nm emission wavelengths. A comparison of the fluorescence of Al(III)-8-HQ complex in bulk solution and that of Al(III) ion interacted with 8-HQ/SDS/CoFe2O4 NPs revealed a nearly 5-fold improvement in intensity. The experimental factors influencing the separation and in situ monitoring of the analyte were optimized. Under these conditions, the calibration graph was linear in the range of 0.1-300ngmL(-1) with a correlation coefficient of 0.9986. The limit of detection and limit of quantification were 0.03ngmL(-1) and 0.10ngmL(-1), respectively. The inter-day and intra-day relative standard deviations for six replicate determinations of 150ngmL(-1) Al(III) ion were 2.8% and 1.7%, respectively. The method was successfully applied to direct determine Al(III) ion in various human serum and water samples. PMID:26041520

  12. Spacecraft hazard avoidance utilizing structured light

    NASA Technical Reports Server (NTRS)

    Liebe, Carl Christian; Padgett, Curtis; Chapsky, Jacob; Wilson, Daniel; Brown, Kenneth; Jerebets, Sergei; Goldberg, Hannah; Schroeder, Jeffrey

    2006-01-01

    At JPL, a <5 kg free-flying micro-inspector spacecraft is being designed for host-vehicle inspection. The spacecraft includes a hazard avoidance sensor to navigate relative to the vehicle being inspected. Structured light was selected for hazard avoidance because of its low mass and cost. Structured light is a method of remote sensing 3-dimensional structure of the proximity utilizing a laser, a grating, and a single regular APS camera. The laser beam is split into 400 different beams by a grating to form a regular spaced grid of laser beams that are projected into the field of view of an APS camera. The laser source and the APS camera are separated forming the base of a triangle. The distance to all beam intersections of the host are calculated based on triangulation.

  13. Structural evolution in the electric utility industry

    SciTech Connect

    Kahn, E.P. )

    1990-01-04

    This article anticipates (and discusses) the changes in structure, planning, and operations that will be thrust upon the electric utility industry by the emergency of competition, which is assumed to have reached nearly irreversible momentum. Some of them present problems for solution. The significance of others is uncertain from a public interest standpoint, or that of cost and reliability of service for consumers. The author also considers the possibility that the decentralization which accompanies increased competition initially will ultimately eventuate in a greater degree of consolidation in this industry.

  14. Ventricular fiber optimization utilizing the branching structure.

    PubMed

    Washio, Takumi; Yoneda, Kazunori; Okada, Jun-Ichi; Kariya, Taro; Sugiura, Seiryo; Hisada, Toshiaki

    2016-07-01

    In this paper, we propose an algorithm that optimizes the ventricular fiber structure of the human heart. A number of histological studies and diffusion tensor magnetic resonance imaging analyses have revealed that the myocardial fiber forms a right-handed helix at the endocardium. However, the fiber formation changes its orientation as a function of transmural depth, becoming a left-handed helix at the epicardium. To determine how nature can construct such a structure, which obtains surprising pumping performance, we introduce macroscopic modeling of the branching structure of cardiac myocytes in our finite element ventricular model and utilize this in an optimization process. We put a set of multidirectional fibers around a central fiber orientation at each point of the ventricle walls and simulate heartbeats by generating contraction forces along each of these directions. We examine two optimization processes using the workloads or impulses measured in these directions to update the central fiber orientation. Both processes improve the pumping performance towards an optimal value within several tens of heartbeats, starting from an almost-flat fiber orientation. However, compared with the workload optimization, the impulse optimization produces better agreement with experimental studies on transmural changes of fiber helix angle, streamline patterns of characteristic helical structures, and temporal changes in strain. Furthermore, the impulse optimization is robust under geometrical changes of the heart and tends to homogenize various mechanical factors such as the stretch and stretch rate along the fiber orientation, the contraction force, and energy consumption. Copyright © 2015 John Wiley & Sons, Ltd. PMID:26453026

  15. A structural design decomposition method utilizing substructuring

    NASA Technical Reports Server (NTRS)

    Scotti, Stephen J.

    1994-01-01

    A new method of design decomposition for structural analysis and optimization is described. For this method, the structure is divided into substructures where each substructure has its structural response described by a structural-response subproblem, and its structural sizing determined from a structural-sizing subproblem. The structural responses of substructures that have rigid body modes when separated from the remainder of the structure are further decomposed into displacements that have no rigid body components, and a set of rigid body modes. The structural-response subproblems are linked together through forces determined within a structural-sizing coordination subproblem which also determines the magnitude of any rigid body displacements. Structural-sizing subproblems having constraints local to the substructures are linked together through penalty terms that are determined by a structural-sizing coordination subproblem. All the substructure structural-response subproblems are totally decoupled from each other, as are all the substructure structural-sizing subproblems, thus there is significant potential for use of parallel solution methods for these subproblems.

  16. The Causal Structure of Utility Conditionals

    ERIC Educational Resources Information Center

    Bonnefon, Jean-Francois; Sloman, Steven A.

    2013-01-01

    The psychology of reasoning is increasingly considering agents' values and preferences, achieving greater integration with judgment and decision making, social cognition, and moral reasoning. Some of this research investigates utility conditionals, ‘"if 'p' then 'q'’" statements where the realization of "p" or "q" or both is valued by some agents.…

  17. Improving resource utilization in hierarchy network by optimizing topological structure

    NASA Astrophysics Data System (ADS)

    Liu, G. L.; Peng, H. P.; Li, L. X.; Sun, F.; Yang, Y. X.

    2012-02-01

    We study the performance of peer-to-peer (P2P) network built on the top of hierarchy topological structure of local area networks (LAN). We find that the topological structure of the underlying physical network has significant impacts on the resource utilization of the P2P overlay network. The larger size of the physical network is, the lower resource utilization of the overlay network is. Through optimizing the topological structure of physical network, we propose two novel schemes to improve the resource utilization. The experimental results show that in any case the resource utilization of P2P network can always achieve 100% by these two schemes.

  18. Large platform assembler non-structural system requirements. [installing utilities

    NASA Technical Reports Server (NTRS)

    Vernon, R. M.

    1981-01-01

    The impact on the design and operation of an automated structure assembler of requiring the assembler to also install the platform electrical and/or fluid utility circuits was examined. Possible utility requirements were defined and examined in conjunction with the automated assembler. Preliminary concepts are presented which permit the electrical and fluid circuits to be installed with the structural elements.

  19. Utilization of Protein Crystal Structures in Industry

    NASA Astrophysics Data System (ADS)

    Ishikawa, Kohki

    In industry, protein crystallography is used in mainly two technologies. One is structure-based drug design, and the other is structure-based enzyme engineering. Some successful cases together with recent advances are presented in this article. The cases include the development of an anti-influenza drug, and the introduction of engineered acid phosphatase to the manufacturing process of nucleotides used as umami seasoning.

  20. Proceedings: Avian Interactions with Utility Structures. International Workshop

    SciTech Connect

    Not Available

    1993-12-01

    The first international workshop on Avian Interactions with Utility Structures featured an exchange of information on the impact of utility structures on avian populations. EPRI cosponsored the workshop with the Avian Power Line Interaction Committee (APLIC), formed in 1988 and designed to share data and experience regarding avian interactions with utility structures. The workshop -- held September 13--16, 1992 in Miami-welcomed engineers, scientists, academic researchers, and representatives from conservation and special interest groups. Attendees from 10 countries presented 28 papers that provide a basis for understanding and establishing new research directions to reduce bird mortality due to collisions and electrocutions. Papers highlighted advances in technology and analysis tools, the geographic extent of the problem, and regulatory needs of utilities and other interested parties involved in preventing and mitigating avian/power line interaction problems.

  1. Dynamic and structural control utilizing smart materials and structures

    NASA Technical Reports Server (NTRS)

    Rogers, C. A.; Robertshaw, H. H.

    1989-01-01

    An account is given of several novel 'smart material' structural control concepts that are currently under development. The thrust of these investigations is the evolution of intelligent materials and structures superceding the recently defined variable-geometry trusses and shape memory alloy-reinforced composites; the substances envisioned will be able to autonomously evaluate emergent environmental conditions and adapt to them, and even change their operational objectives. While until now the primary objective of the developmental efforts presently discussed has been materials that mimic biological functions, entirely novel concepts may be formulated in due course.

  2. Design of intelligent mesoscale periodic array structures utilizing smart hydrogel

    NASA Technical Reports Server (NTRS)

    Sunkara, H. B.; Penn, B. G.; Frazier, D. O.; Weissman, J. M.; Asher, S. A.

    1996-01-01

    Mesoscale Periodic Array Structures (MPAS, also known as crystalline colloidal arrays), composed of aqueous or nonaqueous dispersions of self-assembled submicron colloidal spheres are emerging toward the development of advanced optical devices for technological applications. This is because of their unique optical diffraction properties and the ease with which these intriguing properties can be modulated experimentally. Moreover our recent advancements in this area which include 'locking' the liquid MPAS into solid or semisolid polymer matrices for greater stability with longer life span, and incorporation of CdS quantum dots and laser dyes into colloidal spheres to obtain nonlinear optical (NLO) responses further corroborate the use of MPAS in optical technology. Our long term goal is fabrication of all-optical and electro-optical devices such as spatial light modulators for optical signal processing and flat panel display devices by utilizing intelligent nonlinear periodic array structural materials. Here we show further progress in the design of novel linear MPAS which have the ability to sense and respond to an external source such as temperature. This is achieved by combining the self-assembly properties of polymer colloidal spheres and thermoshrinking properties of smart polymer gels. At selected temperatures the periodic array efficiently Bragg diffracts light and transmits most of the light at other temperatures. Hence these intelligent systems are of potential use as fixed notch filters optical switches or limiters to protect delicate optical sensors from high intensity laser radiation.

  3. Dynamic insight into protein structure utilizing red edge excitation shift.

    PubMed

    Chattopadhyay, Amitabha; Haldar, Sourav

    2014-01-21

    in the protein. In this Account, we focus on REES to monitor organization and dynamics of soluble and membrane proteins utilizing intrinsic protein fluorescence. We discuss here the application of REES in various conformations of proteins. While application of REES to proteins in native conformation has been in use for a long time, our work highlights the potential of this approach in case of molten globule and denatured conformations. For example, we have demonstrated the presence of residual structure, that could not be detected using other methods, by REES of denatured spectrin. Given the functional relevance of such residual structures, these results are very far reaching. We discuss here the application of REES to molten globule conformation and to the green fluorescent protein (GFP). The case of GFP is particularly interesting since the dipolar field in this case is provided by the protein matrix itself and not confined water. We envision that future applications of REES in proteins will involve generating a dynamic hydration map of the protein, which would allow us to explore protein function in terms of local dynamics and hydration. PMID:23981188

  4. Utilization

    NASA Astrophysics Data System (ADS)

    Lu, Guozhi; Zhang, Ting-An; Zhu, Xiaofeng; Liu, Yan; Wang, Yanxiu; Guo, Fangfang; Zhao, Qiuyue; Zheng, Chaozhen

    2014-09-01

    In this study, a calcification-carbonation method is proposed to change the equilibrium structure of red mud produced from the Bayer process. The thermodynamics of both calcification and carbonation processes has been elucidated. In addition, the non-isothermal kinetics involved in the calcification process and the effects of different parameters on the hydrogarnet synthesis and carbonation decomposition are experimentally investigated using pure reagents. The results indicate that through a two-step carbonation treatment of calcified slag by the new method, the mass ratio of alumina to silica ( A/S) of the modified red mud has decreased to 0.44 and the Na2O content drops to 0.12 wt.% at the carbonation temperature of 120°C under the CO2 pressure of 1.2 MPa. The newly modified red mud could be directly used in the cement industry.

  5. The Impact of Academic Program Structure on Instructional Space Utilization.

    ERIC Educational Resources Information Center

    Mason, Thomas R.

    Ten units in higher education employing computer techniques which used a key measure relecting the relative degree of flexibility available to an institution for scheduling its instructional program are reported upon. Other measures which have been employed are described in the form of a short history of space utilization in higher education and…

  6. Structure, constitution and utilization of low rank Indian coal

    SciTech Connect

    Iyengar, M.S.; Iyengar, V.A.

    1996-12-31

    This paper briefly reviews the work done on lignite and sub-bituminous coals. Surface area and moisture adsorption dependency on functional group is described. The role of hydrogen bonding in the briquetting of lignite and of alkyl groups in inducing caking properties are discussed. The dualistic behavior of abnormal coals as both a low and high rank coal is also discussed in relation to the nature of their sulphur groups. On the utilization side, processes are described for: (1) Utilization of non-caking coal in the reduction of iron ore. Coal is first briquetted using a lime-tar binder. It is then carbonized for reducing iron ore. The bar is recovered and recycled. (2) Production of carbon black from low rank coals. In this process, coal is carbonized at high temperature in a fluidized bed. Carbon black, for tire industry, is obtained with char as by-product. (3) Utilization of flue gases of industry is also discussed. In this new approach, the flue gas is reduced to synthesis gas by additional fuel and the inevitable surplus heat. The viability of the process is illustrated by details of a recent study in a cement plant. In addition to the above, the implication of recycling flue gas in automobile engines to make them more environment friendly and cost effective, is also discussed.

  7. Federal and State Structures to Support Financing Utility-Scale Solar Projects and the Business Models Designed to Utilize Them

    SciTech Connect

    Mendelsohn, M.; Kreycik, C.

    2012-04-01

    Utility-scale solar projects have grown rapidly in number and size over the last few years, driven in part by strong renewable portfolio standards (RPS) and federal incentives designed to stimulate investment in renewable energy technologies. This report provides an overview of such policies, as well as the project financial structures they enable, based on industry literature, publicly available data, and questionnaires conducted by the National Renewable Energy Laboratory (NREL).

  8. Criteria for recognition of bedding structures utilizing imaging devices

    SciTech Connect

    Fett, T. )

    1990-09-01

    Wireline logs, especially dipmeter imaging devices, can bridge the gap between the wealth of outcrop and recent information about bedding structures and the immense data base available from mineral industry boreholes. The recognition of bedding structures as observed in ancient and recent exposures is not always straightforward with wireline measurements. A major strength of outcrop studies is their two- and sometimes three-dimensional aspect and the availability of very fine details. A strength of wireline measurements is their great abundance. Wireline logs provide a variety of petrophysical information, including lithology The dipmeter provides much finer detail (down to 1 cm or less in the case of imaging devices) and the information is three-dimensional. With remarkable detail, the microresistivity imaging devices can delineate and precisely orient bedding surfaces and hence bedding structures. The nature of contacts (abrupt, tangential) and of surfaces (planar, wavy), as well as the size and shape of objects are routinely available. Lithology, texture, and other sedimentary features such as cross-bedding (trough and planar), slumping, bioturbation, graded beds, erosional contacts, lag, etc., are seen. Image workstations are greatly facilitating the recognition of bedding structures from wireline microresistivity images. The synergistic merging of the wealth of information available from field studies with this type of quantitative detail, available from boreholes, offers great opportunity for defining sedimentary structures and depositional environments and hence for delineating reservoirs.

  9. Materials and structure synergistic with in-space materials utilization

    NASA Astrophysics Data System (ADS)

    Ramohalli, Kumar; Shadman, Farhang; Sridhar, K. R.

    The significant advances made recently toward actual hardware realizations of various concepts for the application of in-space materials utilization (ISMU) are demonstrated. The overall plan for taking innovative concepts through technical feasibility, small-scale tests, scale-up, computer modeling, and larger-scale execution is outlined. Two specific fields of endeavor are surveyed: one has direct applications to construction on the moon, while the other has more basic implications, in addition to the practical aspects of lunar colonies. Several fundamental scientific advances made in the characterization of the physical and chemical processes that need to be elucidated for any intelligent application of the ISMU concepts in future space missions are described. A rigorous quantitative technique for the unambiguous evaluation of various components and component technology that form any space (or terrestrial mission) is also described.

  10. Cellular structure of detonation utilized in propulsion system

    NASA Astrophysics Data System (ADS)

    Zhang, XuDong; Fan, BaoChun; Gui, MingYue; Pan, ZhenHua

    2012-10-01

    How to confine a detonation in a combustor is a key issue of detonation applications in propulsion systems. Based on achieving schemes, detonations applied in the combustor, including pulse detonation wave (PDW), oblique detonation wave (ODW) and rotating detonation wave (RDW), are different from that described by the classic CJ theory in fine structures and its self-sustaining mechanisms. In this work, the cellular structures and flow fields of ODW and RDW were obtained numerically, and the fundamental characteristics and self-sustaining mechanisms of the detonations were analyzed and discussed. ODW front consists of three parts: the ZND-like front, the single-headed triple point front and the dual-headed triple point front. Cellular structures of RDW are heterogeneous, and the cell size near the outer wall is smaller than that near the inner wall.

  11. Effects of Home Energy Management Systems on Distribution Utilities and Feeders Under Various Market Structures: Preprint

    SciTech Connect

    Ruth, Mark; Pratt, Annabelle; Lunacek, Monte; Mittal, Saurabh; Wu, Hongyu; Jones, Wesley

    2015-07-17

    The combination of distributed energy resources (DER) and retail tariff structures to provide benefits to both utility consumers and the utilities is poorly understood. To improve understanding, an Integrated Energy System Model (IESM) is being developed to simulate the physical and economic aspects of DER technologies, the buildings where they reside, and feeders servicing them. The IESM was used to simulate 20 houses with home energy management systems on a single feeder under a time of use tariff to estimate economic and physical impacts on both the households and the distribution utilities. HEMS reduce consumers’ electric bills by precooling houses in the hours before peak electricity pricing. Household savings are greater than the reduction utility net revenue indicating that HEMS can provide a societal benefit providing tariffs are structured so that utilities remain solvent. Utilization of HEMS reduce peak loads during high price hours but shifts it to hours with off-peak and shoulder prices and resulting in a higher peak load.

  12. Reading Ability and the Utilization of Orthographic Structure in Reading. Technical Report No. 515.

    ERIC Educational Resources Information Center

    Massaro, Dominic W.; Taylor, Glen A.

    Previous research has demonstrated that readers utilize orthographic structure in their perceptual recognition of letter strings. Two experiments were conducted to assess whether this utilization varied with reading ability. Anagrams of words were made to create strings that orthogonally combined high and low single letter positional frequency and…

  13. Method for Molding Structural Parts Utilizing Modified Silicone Rubber

    NASA Technical Reports Server (NTRS)

    Weiser, Erik S. (Inventor); Baucom, Robert M. (Inventor); Snoha, John J. (Inventor)

    1998-01-01

    This invention improves upon a method for molding structural parts from preform material. Preform material to be used for the part is provided. A silicone rubber composition containing entrained air voids is prepared. The silicone rubber and preform material assembly is situated within a rigid mold cavity used to shape the preform material to die desired shape. The entire assembly is heated in a standard heating device so that the thermal expansion of the silicone rubber exerts the pressure necessary to force the preform material into contact with the mold container. The introduction of discrete air voids into the silicone rubber allows for accurately controlled pressure application on the preform material at the cure temperature.

  14. Investigation of Coronal Large Scale Structures Utilizing Spartan 201 Data

    NASA Technical Reports Server (NTRS)

    Guhathakurta, Madhulika

    1998-01-01

    Two telescopes aboard Spartan 201, a small satellite has been launched from the Space Shuttles, on April 8th, 1993, September 8th, 1994, September 7th, 1995 and November 20th, 1997. The main objective of the mission was to answer some of the most fundamental unanswered questions of solar physics-What accelerates the solar wind and what heats the corona? The two telescopes are 1) Ultraviolet Coronal Spectrometer (UVCS) provided by the Smithsonian Astrophysical Observatory which uses ultraviolet emissions from neutral hydrogen and ions in the corona to determine velocities of the coronal plasma within the solar wind source region, and the temperature and density distributions of protons and 2) White Light Coronagraph (WLC) provided by NASA's Goddard Space Flight Center which measures visible light to determine the density distribution of coronal electrons within the same region. The PI has had the primary responsibility in the development and application of computer codes necessary for scientific data analysis activities, end instrument calibration for the white-light coronagraph for the entire Spartan mission. The PI was responsible for the science output from the WLC instrument. PI has also been involved in the investigation of coronal density distributions in large-scale structures by use of numerical models which are (mathematically) sufficient to reproduce the details of the observed brightness and polarized brightness distributions found in SPARTAN 201 data.

  15. Construction of DNA logic gates utilizing a H+/Ag+ induced i-motif structure.

    PubMed

    Shi, Yunhua; Sun, Hongxia; Xiang, Junfeng; Chen, Hongbo; Yang, Qianfan; Guan, Aijiao; Li, Qian; Yu, Lijia; Tang, Yalin

    2014-12-18

    A simple technology to construct diverse DNA logic gates (OR and INHIBIT) has been designed utilizing a H(+) and/or Ag(+) induced i-motif structure. The logic gates are easily controlled and also show a real time response towards inputs. The research provides a new insight for designing DNA logic gates using an i-motif DNA structure. PMID:25349963

  16. Family Structure Types and Adequate Utilization of Antenatal Care in Kenya.

    PubMed

    Owili, Patrick Opiyo; Muga, Miriam Adoyo; Chou, Yiing-Jenq; Hsu, Yi-Hsin Elsa; Huang, Nicole; Chien, Li-Yin

    2016-01-01

    Features of the health care delivery system may not be the only expounding factors of adequate utilization of antenatal care among women. Other social factors such as the family structure and its environment contribute toward pregnant women's utilization of antenatal care. An understanding of how women in different family structure types and social groups use basic maternal health services is important toward developing and implementing maternal health care policy in the post-Millennium Development Goal era, especially in the sub-Saharan Africa where maternal mortality still remains high. PMID:27214674

  17. Study on utilization of advanced composites in commercial aircraft wing structures, volume 2

    NASA Technical Reports Server (NTRS)

    Sakata, I. F.; Ostrom, R. B.

    1978-01-01

    A plan is defined for a composite wing development effort which will assist commercial transport manufacturers in reaching a level of technology readiness where the utilization of composite wing structure is a cost competitive option for a new aircraft production plan. The recommended development effort consists of two programs: a joint government/industry material development program and a wing structure development program. Both programs are described in detail.

  18. Structure and Patterns of Service Utilization by Elderly Persons with Mental Retardation.

    ERIC Educational Resources Information Center

    Seltzer, Marsha Mailick

    1988-01-01

    The study examined the structure and patterns of service utilization of all elderly persons (N=1911) receiving state-supported mental retardation services in Massachusetts in 1987. Increased use of services and growing numbers of increasingly frail elderly people were noted. Qualitative data concerning age-integrated, age-specialized, and generic…

  19. Assessment of Multiple Physician Competencies in Postgraduate Training: Utility of the Structured Oral Examination

    ERIC Educational Resources Information Center

    Jefferies, Ann; Simmons, Brian; Ng, Eugene; Skidmore, Martin

    2011-01-01

    Competency based medical education involves assessing physicians-in-training in multiple roles. Training programs are challenged by the need to introduce appropriate yet feasible assessment methods. We therefore examined the utility of a structured oral examination (SOE) in the assessment of the 7 CanMEDS roles (Medical Expert, Communicator,…

  20. Impacts of Commercial Electric Utility Rate Structure Elements on the Economics of Photovoltaic Systems

    SciTech Connect

    Ong, S.; Denholm, P.; Doris, E.

    2010-06-01

    This analysis uses simulated building data, simulated solar photovoltaic (PV) data, and actual electric utility tariff data from 25 cities to understand better the impacts of different commercial rate structures on the value of solar PV systems. By analyzing and comparing 55 unique rate structures across the United States, this study seeks to identify the rate components that have the greatest effect on the value of PV systems. Understanding the beneficial components of utility tariffs can both assist decision makers in choosing appropriate rate structures and influence the development of rates that favor the deployment of PV systems. Results from this analysis show that a PV system's value decreases with increasing demand charges. Findings also indicate that time-of-use rate structures with peaks coincident with PV production and wide ranges between on- and off-peak prices most benefit the types of buildings and PV systems simulated. By analyzing a broad set of rate structures from across the United States, this analysis provides an insight into the range of impacts that current U.S. rate structures have on PV systems.

  1. Radiation-tolerant 50MHz bulk CMOS VLSI circuits utilizing radiation-hard structure NMOS transistors

    SciTech Connect

    Hatano, H.; Takatsuka

    1986-10-01

    A radiation-tolerant, high speed, bulk CMOS VLSI circuit design, utilizing a new NMOS structure, has been investigated, based on ..gamma..-ray irradiation experimental results for 2 ..mu..m shift registers. By utilizing 60-bit clocked gate and transfer gate static shift register circuits, the usefulness of radiation-hard NMOS structure and circuit design parameter optimization has been confirmed experimentally, showing 50 MHZ operation CMOS circuits at 5 V supply voltage after 1 x 10/sup 5/ rads (Si) irradiation. The limitations of dynamic circuits in radiation-tolerant circuit designs have also been shown, using 120-bit dynamic shift register circuits. Based on the above results, radiation-tolerant, high-performance, bulk CMOS VLSI circuit designs are discussed.

  2. The impact of deregulation on the board structure of electric utilities

    NASA Astrophysics Data System (ADS)

    Wollan, Patricia L.

    This study analyzes the impact of deregulation on board structure by comparing the boards of electric utilities before and after the passage of the Energy Policy Act (EPACT). In addition, the study assesses whether board structure has an impact on firm performance during the period of transition. I find that electric utilities do change their board structure in response to their new operating environment. Boards are smaller and more independent in the later period. Also, even though the number of outside directors stays the same, there are notable changes in the character of these directors. The number of executives from large firms and the number of directors with political backgrounds are both significantly greater after the passage of EPACT. These results are consistent with Williamson's hypothesis that firms will change the composition and character of their board in response to a change in the firm's operating environment. Further investigation reveals that even though utilities' boards change following deregulation, the pace of change is slow, and during the four-year period immediately following the passage of EPACT firm performance is related to board character. These results suggest that while firms reconfigure their boards in response to a change in their operating environment, there may be impediments that prevent them from adjusting their boards too quickly.

  3. Factors shaping e-feedback utilization following electronic Objective Structured Clinical Examinations.

    PubMed

    Ashby, Samantha E; Snodgrass, Suzanne H; Rivett, Darren A; Russell, Trevor

    2016-09-01

    The development of student-practitioners' practical clinical skills is essential in health professional education. Objective Structured Clinical Examinations are central to the assessment of students performing clinical procedures on simulated patients (actors). While feedback is considered core to learning providing timely, individualised student OSCE feedback is difficult. This study explored the perceptions of students about the multiple factors which shape the utility of e-feedback following an electronic Objective Structured Clinical Examinations, which utilized iPad and specialised software. The e-feedback was trialled in four courses within occupational therapy and physiotherapy pre-professional programs with a cohort of 204 students. Evaluation of student perceptions about feedback was collected using two surveys and eight focus groups. This data showed three factors shaped perceptions of the utility of e- Objective Structured Clinical Examinations feedback: 1) timely accessibility within one day of the assessment, 2) feedback demonstrating examiners' academic literacy and 3) feedback orientated to ways of improving future performance of clinical skills. The study found training in the provision of feedback using IPads and software is needed for examiners to ensure e-feedback meets students' needs for specific, future-oriented e-feedback and institutional requirements for justification of grades. PMID:27029015

  4. A study on the utilization of advanced composites in commercial aircraft wing structure

    NASA Technical Reports Server (NTRS)

    Watts, D. J.

    1978-01-01

    A study was conducted to define the technology and data needed to support the introduction of advanced composite materials in the wing structure of future production aircraft. The study accomplished the following: (1) definition of acceptance factors, (2) identification of technology issues, (3) evaluation of six candidate wing structures, (4) evaluation of five program options, (5) definition of a composite wing technology development plan, (6) identification of full-scale tests, (7) estimation of program costs for the total development plan, (8) forecast of future utilization of composites in commercial transport aircraft and (9) identification of critical technologies for timely program planning.

  5. Amazon forest structure generates diurnal and seasonal variability in light utilization

    NASA Astrophysics Data System (ADS)

    Morton, D. C.; Rubio, J.; Cook, B. D.; Gastellu-Etchegorry, J.-P.; Longo, M.; Choi, H.; Hunter, M. O.; Keller, M.

    2015-12-01

    The complex three-dimensional (3-D) structure of tropical forests generates a diversity of light environments for canopy and understory trees. Understanding diurnal and seasonal changes in light availability is critical for interpreting measurements of net ecosystem exchange and improving ecosystem models. Here, we used the Discrete Anisotropic Radiative Transfer (DART) model to simulate leaf absorption of photosynthetically active radiation (lAPAR) for an Amazon forest. The 3-D model scene was developed from airborne lidar data, and local measurements of leaf reflectance, aerosols, and PAR were used to model lAPAR under direct and diffuse illumination conditions. Simulated lAPAR under clear sky and cloudy conditions was corrected for light saturation effects to estimate light utilization, the fraction of lAPAR available for photosynthesis. Although the fraction of incoming PAR absorbed by leaves was consistent throughout the year (0.80-0.82), light utilization varied seasonally (0.67-0.74), with minimum values during the Amazon dry season. Shadowing and light saturation effects moderated potential gains in forest productivity from increasing PAR during dry season months when the diffuse fraction from clouds and aerosols was low. Comparisons between DART and other models highlighted the role of 3-D forest structure to account for seasonal changes in light utilization. Our findings highlight how directional illumination and forest 3-D structure combine to influence diurnal and seasonal variability in light utilization, independent of further changes in leaf area, leaf age, or environmental controls on canopy photosynthesis. Changing illumination geometry constitutes an alternative biophysical explanation for observed seasonality in Amazon forest productivity without changes in canopy phenology.

  6. Amazon forest structure generates diurnal and seasonal variability in light utilization

    NASA Astrophysics Data System (ADS)

    Morton, Douglas C.; Rubio, Jérémy; Cook, Bruce D.; Gastellu-Etchegorry, Jean-Philippe; Longo, Marcos; Choi, Hyeungu; Hunter, Maria; Keller, Michael

    2016-04-01

    The complex three-dimensional (3-D) structure of tropical forests generates a diversity of light environments for canopy and understory trees. Understanding diurnal and seasonal changes in light availability is critical for interpreting measurements of net ecosystem exchange and improving ecosystem models. Here, we used the Discrete Anisotropic Radiative Transfer (DART) model to simulate leaf absorption of photosynthetically active radiation (lAPAR) for an Amazon forest. The 3-D model scene was developed from airborne lidar data, and local measurements of leaf reflectance, aerosols, and PAR were used to model lAPAR under direct and diffuse illumination conditions. Simulated lAPAR under clear-sky and cloudy conditions was corrected for light saturation effects to estimate light utilization, the fraction of lAPAR available for photosynthesis. Although the fraction of incoming PAR absorbed by leaves was consistent throughout the year (0.80-0.82), light utilization varied seasonally (0.67-0.74), with minimum values during the Amazon dry season. Shadowing and light saturation effects moderated potential gains in forest productivity from increasing PAR during dry-season months when the diffuse fraction from clouds and aerosols was low. Comparisons between DART and other models highlighted the role of 3-D forest structure to account for seasonal changes in light utilization. Our findings highlight how directional illumination and forest 3-D structure combine to influence diurnal and seasonal variability in light utilization, independent of further changes in leaf area, leaf age, or environmental controls on canopy photosynthesis. Changing illumination geometry constitutes an alternative biophysical explanation for observed seasonality in Amazon forest productivity without changes in canopy phenology.

  7. Finite element prediction of seismic response modification of monumental structures utilizing base isolation

    NASA Astrophysics Data System (ADS)

    Spanos, Konstantinos; Anifantis, Nikolaos; Kakavas, Panayiotis

    2015-05-01

    The analysis of the mechanical behavior of ancient structures is an essential engineering task concerning the preservation of architectural heritage. As many monuments of classical antiquity are located in regions of earthquake activity, the safety assessment of these structures, as well as the selection of possible restoration interventions, requires numerical models capable of correctly representing their seismic response. The work presented herein was part of a research project in which a better understanding of the dynamics of classical column-architrave structures was sought by means of numerical techniques. In this paper, the seismic behavior of ancient monumental structures with multi-drum classical columns is investigated. In particular, the column-architrave classical structure under strong ground excitations was represented by a finite element method. This approach simulates the individual rock blocks as distinct rigid blocks interconnected with slidelines and incorporates seismic isolation dampers under the basement of the structure. Sliding and rocking motions of individual stone blocks and drums are modeled utilizing non-linear frictional contact conditions. The seismic isolation is modeled through the application of pad bearings under the basement of the structure. These pads are interpreted by appropriate rubber and steel layers. Time domain analyses were performed, considering the geometric and material non-linear behavior at the joints and the characteristics of pad bearings. The deformation and failure modes of drum columns subject to seismic excitations of various types and intensities were analyzed. The adverse influence of drum imperfections on structural safety was also examined.

  8. Integrating models and data to estimate the structural reliability of utility poles during hurricanes.

    PubMed

    Han, Seung-Ryong; Rosowsky, David; Guikema, Seth

    2014-06-01

    Utility systems such as power and communication systems regularly experience significant damage and loss of service during hurricanes. A primary damage mode for these systems is failure of wooden utility poles that support conductors and communication lines. In this article, we present an approach for combining structural reliability models for utility poles with observed data on pole performance during past hurricanes. This approach, based on Bayesian updating, starts from an imperfect but informative prior and updates this prior with observed performance data. We consider flexural and foundation failure mechanisms in the prior, acknowledging that these are an incomplete, but still informative, subset of the possible failure mechanisms for utility poles during hurricanes. We show how a model-based prior can be updated with observed failure data, using pole failure data from Hurricane Katrina as a case study. The results of this integration of model-based estimates and observed performance data then offer a more informative starting point for power system performance estimation for hurricane conditions. PMID:23952685

  9. RTMPL: A structured programming and documentation utility for real-time multiprocessor simulations

    NASA Technical Reports Server (NTRS)

    Arpasi, D. J.

    1984-01-01

    The NASA Lewis Research Center is developing and evaluating experimental hardware and software systems to help meet future needs for real time simulations of air-breathing propulsion systems. The Real Time Multiprocessor Simulator (RTMPS) project is aimed at developing a prototype simulator system that uses multiple microprocessors to achieve the desired computing speed and accuracy at relatively low cost. Software utilities are being developed to provide engineering-level programming and interactive operation of the simulator. Two major software development efforts were undertaken in the RTMPS project. A real time multiprocessor operating system was developed to provide for interactive operation of the simulator. The second effort was aimed at developing a structured, high-level, engineering-oriented programming language and translator that would facilitate the programming of the simulator. The Real Time Multiprocessor Programming Language (RTMPL) allows the user to describe simulation tasks for each processor in a straight-forward, structured manner. The RTMPL utility acts as an assembly language programmer, translating the high-level simulation description into time-efficient assembly language code for the processors. The utility sets up all of the interfaces between the simulator hardware, firmware, and operating system.

  10. Study on utilization of advanced composites in fuselage structures of large transports

    NASA Technical Reports Server (NTRS)

    Johnson, R. W.; Thomson, L. W.; Wilson, R. D.

    1985-01-01

    The potential for utilizing advanced composites in fuselage structures of large transports was assessed. Six fuselage design concepts were selected and evaluated in terms of structural performance, weight, and manufacturing development and costs. Two concepts were selected that merit further consideration for composite fuselage application. These concepts are: (1) a full depth honeycomb design with no stringers, and (2) an I section stringer stiffened laminate skin design. Weight reductions due to applying composites to the fuselages of commercial and military transports were calculated. The benefits of applying composites to a fleet of military transports were determined. Significant technology issues pertinent to composite fuselage structures were identified and evaluated. Program plans for resolving the technology issues were developed.

  11. A study on the utilization of advanced composites in commercial aircraft wing structure: Executive summary

    NASA Technical Reports Server (NTRS)

    Watts, D. J.

    1978-01-01

    The overall wing study objectives are to study and plan the effort by commercial transport aircraft manufacturers to accomplish the transition from current conventional materials and practices to extensive use of advanced composites in wings of aircraft that will enter service in the 1985-1990 time period. Specific wing study objectives are to define the technology and data needed to support an aircraft manufacturer's commitment to utilize composites primary wing structure in future production aircraft and to develop plans for a composite wing technology program which will provide the needed technology and data.

  12. Process Developed for Fabricating Engineered Pore Structures for High- Fuel-Utilization Solid Oxide Fuel Cells

    NASA Technical Reports Server (NTRS)

    Sofie, Stephen W.; Cable, Thomas L.; Salamone, Sam M.

    2005-01-01

    Solid oxide fuel cells (SOFCs) have tremendous commercial potential because of their high efficiency, high energy density, and flexible fuel capability (ability to use fossil fuels). The drive for high-power-utilizing, ultrathin electrolytes (less than 10 microns), has placed an increased demand on the anode to provide structural support, yet allow sufficient fuel entry for sustained power generation. Concentration polarization, a condition where the fuel demand exceeds the supply, is evident in all commercial-based anode-supported cells, and it presents a significant roadblock to SOFC commercialization.

  13. Costs in electric utilities in the US: A comparison of publicly-owned and privately-owned utilities in different market structures

    SciTech Connect

    Koh, D.S.

    1992-01-01

    This dissertation focuses the effects of ownership and market structure on cost in electric utilities in the U.S. and consists of three parts. The first part is a brief survey of the literature on the relative efficiency of the different types of ownership and on the relative importance of a competitive environment in attaining a successful privatization program. In the second part, the authors construct a theoretical and empirical model which can consider the relative efficiency of publicly-owned and privately-owned utilities allowing simultaneously for the impacts of ownership type, market structure and regulation. The concept is employed of shadow price rather that actual price to reflect the effect of government's regulation. The method of data construction and empirical results are presented in the third part. The estimation results indicate that privately-owned utilities are more cost efficient than publicly-owned utilities at very large output levels and are less efficient at very small output levels. Contrary to the authors' expectations, the estimates of parameters reflecting different market structure are insignificant. Estimates were also produced of economics of scale, demand, and elasticity of substitution.

  14. Utilizing in-situ resources and 3D printing structures for a manned Mars mission

    NASA Astrophysics Data System (ADS)

    Kading, Benjamin; Straub, Jeremy

    2015-02-01

    This paper presents a manned Mars mission, which is based on the use of in-situ resources for the fabrication of structures. First, it provides an overview of the two-phase mission. In phase one, robotic construction units prepare a functional base for phase-two human habitation. Then, it describes a set of prospective structures that can be created utilizing additive manufacturing (commonly known as 3D printing) techniques and in situ materials. Next, the technological advancements required to allow this type of mission are considered and their feasibility is discussed. Specific focus is given to the topics of basalt 3D printing and the maintenance of the pressure environment. The process of the construction of the base is also discussed. Finally the proposed approach is analyzed through comparison to prior missions, before concluding.

  15. Attaching solar collectors to a structural framework utilizing a flexible clip

    DOEpatents

    Kruse, John S

    2014-03-25

    Methods and apparatuses described herein provide for the attachment of solar collectors to a structural framework in a solar array assembly. A flexible clip is attached to either end of each solar collector and utilized to attach the solar collector to the structural framework. The solar collectors are positioned to allow a member of the framework to engage a pair of flexible clips attached to adjacent solar collectors during assembly of the solar array. Each flexible clip may have multiple frame-engaging portions, each with a flange on one end to cause the flexible clip to deflect inward when engaged by the framework member during assembly and to guide each of the frame-engaging portions into contact with a surface of the framework member for attachment.

  16. Vibration Based Wind Turbine Tower Foundation Design Utilizing Soil-Foundation-Structure Interaction

    NASA Astrophysics Data System (ADS)

    Al Satari, P. E. Mohamed; Hussain, S. E. Saif

    2008-07-01

    Wind turbines have been used to generate electricity as an alternative energy source to conventional fossil fuels. This case study is for multiple wind towers located at different villages in Alaska where severe arctic weather conditions exist. The towers are supported by two different types of foundations; large mat or deep piles foundations. Initially, a Reinforced Concrete (RC) mat foundation was utilized to provide the system with vertical and lateral support. Where soil conditions required it, a pile foundation solution was devised utilizing a 30″ thick RC mat containing an embedded steel grillage of W18 beams supported by 20″-24″ grouted or un-grouted piles. The mixing and casting of concrete in-situ has become the major source of cost and difficulty of construction at these remote Alaska sites. An all-steel foundation was proposed for faster installation and lower cost, but was found to impact the natural frequencies of the structural system by significantly softening the foundation system. The tower-foundation support structure thus became near-resonant with the operational frequencies of the wind turbine leading to a likelihood of structural instability or even collapse. A detailed 3D Finite-Element model of the original tower-foundation-pile system with RC foundation was created using SAP2000. Soil springs were included in the model based on soil properties obtained from the geotechnical consultant. The natural frequency from the model was verified against the tower manufacturer analytical and the experimental values. Where piles were used, numerous iterations were carried out to eliminate the need for the RC and optimize the design. An optimized design was achieved with enough separation between the natural and operational frequencies to prevent damage to the structural system eliminating the need for any RC encasement to the steel foundation or grouting to the piles.

  17. Utilization of the Building-Block Approach in Structural Mechanics Research

    NASA Technical Reports Server (NTRS)

    Rouse, Marshall; Jegley, Dawn C.; McGowan, David M.; Bush, Harold G.; Waters, W. Allen

    2005-01-01

    In the last 20 years NASA has worked in collaboration with industry to develop enabling technologies needed to make aircraft safer and more affordable, extend their lifetime, improve their reliability, better understand their behavior, and reduce their weight. To support these efforts, research programs starting with ideas and culminating in full-scale structural testing were conducted at the NASA Langley Research Center. Each program contained development efforts that (a) started with selecting the material system and manufacturing approach; (b) moved on to experimentation and analysis of small samples to characterize the system and quantify behavior in the presence of defects like damage and imperfections; (c) progressed on to examining larger structures to examine buckling behavior, combined loadings, and built-up structures; and (d) finally moved to complicated subcomponents and full-scale components. Each step along the way was supported by detailed analysis, including tool development, to prove that the behavior of these structures was well-understood and predictable. This approach for developing technology became known as the "building-block" approach. In the Advanced Composites Technology Program and the High Speed Research Program the building-block approach was used to develop a true understanding of the response of the structures involved through experimentation and analysis. The philosophy that if the structural response couldn't be accurately predicted, it wasn't really understood, was critical to the progression of these programs. To this end, analytical techniques including closed-form and finite elements were employed and experimentation used to verify assumptions at each step along the way. This paper presents a discussion of the utilization of the building-block approach described previously in structural mechanics research and development programs at NASA Langley Research Center. Specific examples that illustrate the use of this approach are

  18. Crystal structure of the bifunctional proline utilization A flavoenzyme from Bradyrhizobium japonicum

    SciTech Connect

    Srivastava, Dhiraj; Schuermann, Jonathan P.; White, Tommi A.; Krishnan, Navasona; Sanyal, Nikhilesh; Hura, Greg L.; Tan, Anmin; Henzl, Michael T.; Becker, Donald F.; Tanner, John J.

    2010-04-26

    The bifunctional proline catabolic flavoenzyme, proline utilization A (PutA), catalyzes the oxidation of proline to glutamate via the sequential activities of FAD-dependent proline dehydrogenase (PRODH) and NAD{sup +}-dependent {Delta}{sup 1}-pyrroline-5-carboxylate dehydrogenase (P5CDH) domains. Although structures for some of the domains of PutA are known, a structure for the full-length protein has not previously been solved. Here we report the 2.1 {angstrom} resolution crystal structure of PutA from Bradyrhizobium japonicum, along with data from small-angle x-ray scattering, analytical ultracentrifugation, and steady-state and rapid-reaction kinetics. PutA forms a ring-shaped tetramer in solution having a diameter of 150 {angstrom}. Within each protomer, the PRODH and P5CDH active sites face each other at a distance of 41 {angstrom} and are connected by a large, irregularly shaped cavity. Kinetics measurements show that glutamate production occurs without a lag phase, suggesting that the intermediate, {Delta}{sup 1}-pyrroline-5-carboxylate, is preferably transferred to the P5CDH domain rather than released into the bulk medium. The structural and kinetic data imply that the cavity serves both as a microscopic vessel for the hydrolysis of {Delta}{sup 1}-pyrroline-5-carboxylate to glutamate semialdehyde and a protected conduit for the transport of glutamate semialdehyde to the P5CDH active site.

  19. Unique Structural Features and Sequence Motifs of Proline Utilization A (PutA)

    PubMed Central

    Singh, Ranjan K.; Tanner, John J.

    2013-01-01

    Proline utilization A proteins (PutAs) are bifunctional enzymes that catalyze the oxidation of proline to glutamate using spatially separated proline dehydrogenase and pyrroline-5-carboxylate dehydrogenase active sites. Here we use the crystal structure of the minimalist PutA from Bradyrhizobium japonicum (BjPutA) along with sequence analysis to identify unique structural features of PutAs. This analysis shows that PutAs have secondary structural elements and domains not found in the related monofunctional enzymes. Some of these extra features are predicted to be important for substrate channeling in BjPutA. Multiple sequence alignment analysis shows that some PutAs have a 17-residue conserved motif in the C-terminal 20–30 residues of the polypeptide chain. The BjPutA structure shows that this motif helps seal the internal substrate-channeling cavity from the bulk medium. Finally, it is shown that some PutAs have a 100–200 residue domain of unknown function in the C-terminus that is not found in minimalist PutAs. Remote homology detection suggests that this domain is homologous to the oligomerization beta-hairpin and Rossmann fold domain of BjPutA. PMID:22201760

  20. Crystal structure of the bifunctional proline utilization A flavoenzyme from Bradyrhizobium japonicum

    PubMed Central

    Srivastava, Dhiraj; Schuermann, Jonathan P.; White, Tommi A.; Krishnan, Navasona; Sanyal, Nikhilesh; Hura, Greg L.; Tan, Anmin; Henzl, Michael T.; Becker, Donald F.; Tanner, John J.

    2010-01-01

    The bifunctional proline catabolic flavoenzyme, proline utilization A (PutA), catalyzes the oxidation of proline to glutamate via the sequential activities of FAD-dependent proline dehydrogenase (PRODH) and NAD+-dependent Δ1-pyrroline-5-carboxylate dehydrogenase (P5CDH) domains. Although structures for some of the domains of PutA are known, a structure for the full-length protein has not previously been solved. Here we report the 2.1 Å resolution crystal structure of PutA from Bradyrhizobium japonicum, along with data from small-angle x-ray scattering, analytical ultracentrifugation, and steady-state and rapid-reaction kinetics. PutA forms a ring-shaped tetramer in solution having a diameter of 150 Å. Within each protomer, the PRODH and P5CDH active sites face each other at a distance of 41 Å and are connected by a large, irregularly shaped cavity. Kinetics measurements show that glutamate production occurs without a lag phase, suggesting that the intermediate, Δ1-pyrroline-5-carboxylate, is preferably transferred to the P5CDH domain rather than released into the bulk medium. The structural and kinetic data imply that the cavity serves both as a microscopic vessel for the hydrolysis of Δ1-pyrroline-5-carboxylate to glutamate semialdehyde and a protected conduit for the transport of glutamate semialdehyde to the P5CDH active site. PMID:20133651

  1. Unique structural features and sequence motifs of proline utilization A (PutA).

    PubMed

    Singh, Ranjan K; Tanner, John J

    2012-01-01

    Proline utilization A proteins (PutAs) are bifunctional enzymes that catalyze the oxidation of proline to glutamate using spatially separated proline dehydrogenase and pyrroline-5-carboxylate dehydrogenase active sites. Here we use the crystal structure of the minimalist PutA from Bradyrhizobium japonicum (BjPutA) along with sequence analysis to identify unique structural features of PutAs. This analysis shows that PutAs have secondary structural elements and domains not found in the related monofunctional enzymes. Some of these extra features are predicted to be important for substrate channeling in BjPutA. Multiple sequence alignment analysis shows that some PutAs have a 17-residue conserved motif in the C-terminal 20-30 residues of the polypeptide chain. The BjPutA structure shows that this motif helps seal the internal substrate-channeling cavity from the bulk medium. Finally, it is shown that some PutAs have a 100-200 residue domain of unknown function in the C-terminus that is not found in minimalist PutAs. Remote homology detection suggests that this domain is homologous to the oligomerization beta-hairpin and Rossmann fold domain of BjPutA. PMID:22201760

  2. SDOCKER: a method utilizing existing X-ray structures to improve docking accuracy.

    PubMed

    Wu, Guosheng; Vieth, Michal

    2004-06-01

    This paper introduces a new strategy for structure-based drug design that combines high-quality docking with data from existing ligand-protein cocrystal X-ray structures. The main goal of SDOCKER, a new algorithm that implements this strategy, is docking accuracy improvement. In this new paradigm, simulated annealing molecular dynamics is used for conformational sampling and optimization and an additional similarity force is applied on the basis of the positions of ligands from X-ray data that focus the sampling on relevant regions of the active site. Because the structural information from both the ligand and protein active site is included, this approach is more effective in finding the optimal conformation for a ligand-protein complex than the classical docking or similarity overlays. Interestingly, it was found that a 3D similarity-only approach gives comparable docking accuracy to the regular force field approach used in classical docking, given the final structures are minimized in the presence of the protein. The combination of both, as implemented in SDOCKER, is shown here to be more accurate. A significant improvement in docking accuracy has been observed for three different test systems. Specifically an improvement of 10%, 17.5%, and 10% is seen for 37 HIV-1 protease, 32 thrombin, and 23 CDK2 ligands, respectively, compared to docking using the force field alone. In addition, SDOCKER's accuracy performance dependence on the similarity template is discussed. The strategy of utilizing existing ligand X-ray information should prove effective in light of the multitude of structures available from structural genomics approaches. PMID:15163194

  3. Development of self-actuated in-flight de-icing technology utilizing smart structure concepts

    NASA Astrophysics Data System (ADS)

    Venna, Suresh Venkata

    Ice accretions on aircraft components have severe and sometimes fatal effects. Aircraft wings are one of the many components that are prone to severe ice accretions. The de-icing/anti-icing technologies currently being used are bulky, cover the airfoil surface and consume high energies. Addressing these drawbacks, the current study proposes a novel de-icing technique utilizing lightweight piezoelectric actuators to break the weak adhesive shear bond of ice-substrate interface. When structures are excited at their natural frequencies, high shear stresses are generated in certain modes. These high shear stresses can break the weak adhesive shear bond of ice-substrate interface with minimal energy inputs. The proposed de-icing technique is applied on two structures, (1) a laminated composite cantilever rectangular plate, and (2) a prototyped aluminum leading edge. Theoretical investigations are fist performed to determine the frequencies and modes in which high amount of shear stresses and debonding of the ice layers occurred. After determining optimal actuator locations, experimental set-up is designed and structures are built. Experimentation of the proposed technique is carried out inside a freezer by forming two types of ice layers on the surfaces and exciting the structures to the determined frequencies. Testing is carried out at five different temperatures ranging from 5°F to 25°F. De-icing is observed for both types of ice layers in both the structures. While the average de-icing times increased with decreased temperatures, longer de-icing times are noted for the aluminum leading edge. In addition, energy requirements of the piezoelectric actuators to actuate an adaptive composite wing structure are evaluated and a composite material is designed to improve deicing of the leading edge.

  4. Changes in Microbial Community Structure and Carbon Utilization Patterns in Response to Woody Encroachment into Grasslands

    NASA Astrophysics Data System (ADS)

    Creamer, C. A.; Filley, T. R.; Boutton, T. W.

    2012-12-01

    Land cover changes occurring in dryland ecosystems, such as woody encroachment, can moderate microbial activity and alter the flow of C and N between litter and soil, ultimately impacting soil organic carbon (SOC) dynamics. We analyzed the quantity and isotopic composition of microbial phospholipids along a grassland-to-woodland successional chronosequence in southern Texas to determine how microbial community structure and SOC utilization patterns responded to the extent of woody encroachment across two sampling seasons (Spring and Fall). Woody encroachment resulted in significant increases in total microbial biomass and fungal:bacterial ratios along with significant decreases in the ratio of gram-positive:gram-negative bacteria. Compound-specific 13C analysis of microbial phospholipids revealed that gram-negative bacteria and fungi were preferentially utilizing newer, C3-derived inputs, while other microbial groups generally showed no preferential incorporation of newer or older C. This preferential use of newer C in gram-negative bacteria and fungi, combined with their increasing relative abundance, reveals that these microbial groups are most responsive to biogeochemical changes elicited by woody encroachment, potentially to enhanced rhizosphere development or changes in the chemical stability of C inputs. This research provides important information regarding the links between changing plant cover, SOC accrual, and microbial activity in response to a globally relevant environmental perturbation.

  5. Kinetic and structural characterization of tunnel-perturbing mutants in Bradyrhizobium japonicum proline utilization A.

    PubMed

    Arentson, Benjamin W; Luo, Min; Pemberton, Travis A; Tanner, John J; Becker, Donald F

    2014-08-12

    Proline utilization A from Bradyrhizobium japonicum (BjPutA) is a bifunctional flavoenzyme that catalyzes the oxidation of proline to glutamate using fused proline dehydrogenase (PRODH) and Δ(1)-pyrroline-5-carboxylate dehydrogenase (P5CDH) domains. Recent crystal structures and kinetic data suggest an intramolecular channel connects the two active sites, promoting substrate channeling of the intermediate Δ(1)-pyrroline-5-carboxylate/glutamate-γ-semialdehyde (P5C/GSA). In this work, the structure of the channel was explored by inserting large side chain residues at four positions along the channel in BjPutA. Kinetic analysis of the different mutants revealed replacement of D779 with Tyr (D779Y) or Trp (D779W) significantly decreased the overall rate of the PRODH-P5CDH channeling reaction. X-ray crystal structures of D779Y and D779W revealed that the large side chains caused a constriction in the central section of the tunnel, thus likely impeding the travel of P5C/GSA in the channel. The D779Y and D779W mutants have PRODH activity similar to that of wild-type BjPutA but exhibit significantly lower P5CDH activity, suggesting that exogenous P5C/GSA enters the channel upstream of Asp779. Replacement of nearby Asp778 with Tyr (D778Y) did not impact BjPutA channeling activity. Consistent with the kinetic results, the X-ray crystal structure of D778Y shows that the main channel pathway is not impacted; however, an off-cavity pathway is closed off from the channel. These findings provide evidence that the off-cavity pathway is not essential for substrate channeling in BjPutA. PMID:25046425

  6. Kinetic and Structural Characterization of Tunnel-Perturbing Mutants in Bradyrhizobium japonicum Proline Utilization A

    PubMed Central

    2015-01-01

    Proline utilization A from Bradyrhizobium japonicum (BjPutA) is a bifunctional flavoenzyme that catalyzes the oxidation of proline to glutamate using fused proline dehydrogenase (PRODH) and Δ1-pyrroline-5-carboxylate dehydrogenase (P5CDH) domains. Recent crystal structures and kinetic data suggest an intramolecular channel connects the two active sites, promoting substrate channeling of the intermediate Δ1-pyrroline-5-carboxylate/glutamate-γ-semialdehyde (P5C/GSA). In this work, the structure of the channel was explored by inserting large side chain residues at four positions along the channel in BjPutA. Kinetic analysis of the different mutants revealed replacement of D779 with Tyr (D779Y) or Trp (D779W) significantly decreased the overall rate of the PRODH–P5CDH channeling reaction. X-ray crystal structures of D779Y and D779W revealed that the large side chains caused a constriction in the central section of the tunnel, thus likely impeding the travel of P5C/GSA in the channel. The D779Y and D779W mutants have PRODH activity similar to that of wild-type BjPutA but exhibit significantly lower P5CDH activity, suggesting that exogenous P5C/GSA enters the channel upstream of Asp779. Replacement of nearby Asp778 with Tyr (D778Y) did not impact BjPutA channeling activity. Consistent with the kinetic results, the X-ray crystal structure of D778Y shows that the main channel pathway is not impacted; however, an off-cavity pathway is closed off from the channel. These findings provide evidence that the off-cavity pathway is not essential for substrate channeling in BjPutA. PMID:25046425

  7. Structural Basis of Transcriptional Regulation of the Proline Utilization Regulon by Multifunctional PutA

    PubMed Central

    Zhou, Yuzhen; Larson, John D.; Bottoms, Christopher A.; Arturo, Emilia C.; Henzl, Michael T.; Jenkins, Jermaine L.; Nix, Jay C.; Becker, Donald F.; Tanner, John J.

    2009-01-01

    Summary The multifunctional Escherichia coli PutA flavoprotein functions as both a membrane-associated proline catabolic enzyme and transcriptional repressor of the proline utilization genes putA and putP. To better understand the mechanism of transcriptional regulation by PutA, we have mapped the put regulatory region, determined a crystal structure of the PutA ribbon-helix-helix domain (PutA52) complexed with DNA and examined the thermodynamics of DNA binding to PutA52. Five operator sites, each containing the sequence motif 5′-GTTGCA-3′, were identified using gel-shift analysis. Three of the sites are shown to be critical for repression of putA, whereas the two other sites are important for repression of putP. The 2.25 Å resolution crystal structure of PutA52 bound to one of the operators (operator 2, 21-bp) shows that the protein contacts a 9-bp fragment, corresponding to the GTTGCA consensus motif plus three flanking base pairs. Since the operator sequences differ in flanking bases, the structure implies that PutA may have different affinities for the five operators. This hypothesis was explored using isothermal titration calorimetry. The binding of PutA52 to operator 2 is exothermic with an enthalpy of −1.8 kcal/mol and a dissociation constant of 210 nM. Substitution of the flanking bases of operator 4 into operator 2 results in an unfavorable enthalpy of 0.2 kcal/mol and 15-fold lower affinity, which shows that base pairs outside of the consensus motif impact binding. The structural and thermodynamic data suggest that hydrogen bonds between Lys9 and bases adjacent to the GTTGCA motif contribute to transcriptional regulation by fine-tuning the affinity of PutA for put control operators. PMID:18586269

  8. Relations between Brain Structure and Attentional Function in Spina Bifida: Utilization of Robust Statistical Approaches

    PubMed Central

    Kulesz, Paulina A.; Tian, Siva; Juranek, Jenifer; Fletcher, Jack M.; Francis, David J.

    2015-01-01

    Objective Weak structure-function relations for brain and behavior may stem from problems in estimating these relations in small clinical samples with frequently occurring outliers. In the current project, we focused on the utility of using alternative statistics to estimate these relations. Method Fifty-four children with spina bifida meningomyelocele performed attention tasks and received MRI of the brain. Using a bootstrap sampling process, the Pearson product moment correlation was compared with four robust correlations: the percentage bend correlation, the Winsorized correlation, the skipped correlation using the Donoho-Gasko median, and the skipped correlation using the minimum volume ellipsoid estimator Results All methods yielded similar estimates of the relations between measures of brain volume and attention performance. The similarity of estimates across correlation methods suggested that the weak structure-function relations previously found in many studies are not readily attributable to the presence of outlying observations and other factors that violate the assumptions behind the Pearson correlation. Conclusions Given the difficulty of assembling large samples for brain-behavior studies, estimating correlations using multiple, robust methods may enhance the statistical conclusion validity of studies yielding small, but often clinically significant, correlations. PMID:25495830

  9. Effect of questionnaire structure on recall of drug utilization in a population of university students

    PubMed Central

    2009-01-01

    Background Self-reported data are a common source of information about drug exposure. Modes of data collection differ considerably and the questionnaire's structure may affect prevalence estimates. We compared the recall of medication use evaluated by means of two questionnaires differing in structure and length. Methods Drug utilization was assessed by two alternative versions of a questionnaire (A – 4 pages, including specific questions for 12 indications/pharmacological groups and one question for "other medicines"; B – 1 page, including 1 open-ended question to cover overall drug consumption). Each of 32 classes in a private University in Maputo, Mozambique, was randomly assigned questionnaire A (233 participants) or B (276 participants). Logistic regression (allowing for clustering by classroom) was used to compare the two groups in terms of socio-demographic characteristics and medication used during the previous month. Results Overall, 67.4% of the subjects had used at least one drug during the previous month. The following prevalences were greater among participants completing questionnaire A: use of drugs from two or more pharmacological groups (60.5% vs. 34.4%, p < 0.001), use of two or more drugs (66.2% vs. 43.0%, p < 0.001), and use of antibiotics (14.6% vs. 6.9%, p = 0.001), antifungals (9.4% vs. 4.0%, p = 0.013), antiparasitics (5.6% vs. 1.8%, p = 0.031) and antacids (8.6% vs. 3.6%, p = 0.024). Information about duration of treatment and medical advice was more complete with version A. Conclusion The indication/drug-specific questions (questionnaire A) revealed a significantly higher prevalence of use of medicines – antibiotics, antifungals, antiparasitics and antacids – without compromising the completeness of the information. PMID:19563651

  10. Coding exon-structure aware realigner (CESAR) utilizes genome alignments for accurate comparative gene annotation.

    PubMed

    Sharma, Virag; Elghafari, Anas; Hiller, Michael

    2016-06-20

    Identifying coding genes is an essential step in genome annotation. Here, we utilize existing whole genome alignments to detect conserved coding exons and then map gene annotations from one genome to many aligned genomes. We show that genome alignments contain thousands of spurious frameshifts and splice site mutations in exons that are truly conserved. To overcome these limitations, we have developed CESAR (Coding Exon-Structure Aware Realigner) that realigns coding exons, while considering reading frame and splice sites of each exon. CESAR effectively avoids spurious frameshifts in conserved genes and detects 91% of shifted splice sites. This results in the identification of thousands of additional conserved exons and 99% of the exons that lack inactivating mutations match real exons. Finally, to demonstrate the potential of using CESAR for comparative gene annotation, we applied it to 188 788 exons of 19 865 human genes to annotate human genes in 99 other vertebrates. These comparative gene annotations are available as a resource (http://bds.mpi-cbg.de/hillerlab/CESAR/). CESAR (https://github.com/hillerlab/CESAR/) can readily be applied to other alignments to accurately annotate coding genes in many other vertebrate and invertebrate genomes. PMID:27016733

  11. Identification of novel, in vivo active Chk1 inhibitors utilizing structure guided drug design

    PubMed Central

    Massey, Andrew J.; Stokes, Stephen; Browne, Helen; Foloppe, Nicolas; Fiumana, Andreá; Scrace, Simon; Fallowfield, Mandy; Bedford, Simon; Webb, Paul; Baker, Lisa; Christie, Mark; Drysdale, Martin J.; Wood, Mike

    2015-01-01

    Chk1 kinase is a critical component of the DNA damage response checkpoint especially in cancer cells and targeting Chk1 is a potential therapeutic opportunity for potentiating the anti-tumor activity of DNA damaging chemotherapy drugs. Fragment elaboration by structure guided design was utilized to identify and develop a novel series of Chk1 inhibitors culminating in the identification of V158411, a potent ATP-competitive inhibitor of the Chk1 and Chk2 kinases. V158411 abrogated gemcitabine and camptothecin induced cell cycle checkpoints, resulting in the expected modulation of cell cycle proteins and increased cell death in cancer cells. V158411 potentiated the cytotoxicity of gemcitabine, cisplatin, SN38 and camptothecin in a variety of p53 deficient human tumor cell lines in vitro, p53 proficient cells were unaffected. In nude mice, V158411 showed minimal toxicity as a single agent and in combination with irinotecan. In tumor bearing animals, V158411 was detected at high levels in the tumor with a long elimination half-life; no pharmacologically significant in vivo drug-drug interactions with irinotecan were identified through analysis of the pharmacokinetic profiles. V158411 potentiated the anti-tumor activity of irinotecan in a variety of human colon tumor xenograft models without additional systemic toxicity. These results demonstrate the opportunity for combining V158411 with standard of care chemotherapeutic agents to potentiate the therapeutic efficacy of these agents without increasing their toxicity to normal cells. Thus, V158411 would warrant further clinical evaluation. PMID:26437226

  12. Identification of novel, in vivo active Chk1 inhibitors utilizing structure guided drug design.

    PubMed

    Massey, Andrew J; Stokes, Stephen; Browne, Helen; Foloppe, Nicolas; Fiumana, Andreá; Scrace, Simon; Fallowfield, Mandy; Bedford, Simon; Webb, Paul; Baker, Lisa; Christie, Mark; Drysdale, Martin J; Wood, Mike

    2015-11-01

    Chk1 kinase is a critical component of the DNA damage response checkpoint especially in cancer cells and targeting Chk1 is a potential therapeutic opportunity for potentiating the anti-tumor activity of DNA damaging chemotherapy drugs. Fragment elaboration by structure guided design was utilized to identify and develop a novel series of Chk1 inhibitors culminating in the identification of V158411, a potent ATP-competitive inhibitor of the Chk1 and Chk2 kinases. V158411 abrogated gemcitabine and camptothecin induced cell cycle checkpoints, resulting in the expected modulation of cell cycle proteins and increased cell death in cancer cells. V158411 potentiated the cytotoxicity of gemcitabine, cisplatin, SN38 and camptothecin in a variety of p53 deficient human tumor cell lines in vitro, p53 proficient cells were unaffected. In nude mice, V158411 showed minimal toxicity as a single agent and in combination with irinotecan. In tumor bearing animals, V158411 was detected at high levels in the tumor with a long elimination half-life; no pharmacologically significant in vivo drug-drug interactions with irinotecan were identified through analysis of the pharmacokinetic profiles. V158411 potentiated the anti-tumor activity of irinotecan in a variety of human colon tumor xenograft models without additional systemic toxicity. These results demonstrate the opportunity for combining V158411 with standard of care chemotherapeutic agents to potentiate the therapeutic efficacy of these agents without increasing their toxicity to normal cells. Thus, V158411 would warrant further clinical evaluation. PMID:26437226

  13. Coding exon-structure aware realigner (CESAR) utilizes genome alignments for accurate comparative gene annotation

    PubMed Central

    Sharma, Virag; Elghafari, Anas; Hiller, Michael

    2016-01-01

    Identifying coding genes is an essential step in genome annotation. Here, we utilize existing whole genome alignments to detect conserved coding exons and then map gene annotations from one genome to many aligned genomes. We show that genome alignments contain thousands of spurious frameshifts and splice site mutations in exons that are truly conserved. To overcome these limitations, we have developed CESAR (Coding Exon-Structure Aware Realigner) that realigns coding exons, while considering reading frame and splice sites of each exon. CESAR effectively avoids spurious frameshifts in conserved genes and detects 91% of shifted splice sites. This results in the identification of thousands of additional conserved exons and 99% of the exons that lack inactivating mutations match real exons. Finally, to demonstrate the potential of using CESAR for comparative gene annotation, we applied it to 188 788 exons of 19 865 human genes to annotate human genes in 99 other vertebrates. These comparative gene annotations are available as a resource (http://bds.mpi-cbg.de/hillerlab/CESAR/). CESAR (https://github.com/hillerlab/CESAR/) can readily be applied to other alignments to accurately annotate coding genes in many other vertebrate and invertebrate genomes. PMID:27016733

  14. The validity and clinical utility of structured diagnoses of antisocial personality disorder with forensic patients.

    PubMed

    Marin-Avellan, Luisa E; McGauley, Gillian A; Campbell, Colin D; Fonagy, Peter

    2014-08-01

    Current DSM-based instruments for personality disorders (PDs) limit the investigation of the course and outcome of treatment of these disorders. This study examined the validity of the Shedler-Westen Assessment Procedure-200 (SWAP-200) and the Structured Clinical Interview for DSM-IV Axis II PD (SCID-II) in a sample of forensic PD patients. Results based on 66 participants indicated that the SWAP-200 Q-factors reduced the frequency of diagnostic comorbidity of PD categories by half compared with the SCID-II. Only the SWAP-200's Antisocial PD category showed good convergent and discriminant validity with respect to other instruments describing aspects of PD. The validity of the cutoff score for severe antisocial PD was confirmed, and this category predicted severe incidents in the hospital at 1 year of follow-up. A violence risk scale was constructed, which differentiated violent and nonviolent offenders. The results support the validity of the SWAP-200 and its potential clinical utility with forensic PD patients. PMID:24511901

  15. Evaluating safety risk of locating above ground utility structures in the highway right-of-way.

    PubMed

    El Esawey, Mohamed; Sayed, Tarek

    2012-11-01

    Roadside safety has been a concern for highway engineers and designers for many decades. A significant part of this concern is related to collisions with utility poles. Current practices and standards for placing utility poles are based on a combination of qualitative guidelines/heuristics and relatively outdated findings. Accordingly, there is a need to study the safety level associated with placing utility poles at different lateral offsets from the edge of the travel-way. In this paper a Safety Performance Function (SPF) is developed to relate roadway and roadside variables to utility pole collision frequency. It was found that increasing the poles offset has a more significant effect on reducing the frequency of utility pole collisions compared to increasing poles spacing. Based on the developed utility pole-SPF, design charts were provided to facilitate calculations and decision-making process. The developed utility pole-SPF was compared to a widely-used utility pole collisions model and the differences in the type of data and the development methodology were highlighted. PMID:23036421

  16. Structural modelling of thrust zones utilizing photogrammetry: Western Champsaur basin, SE France

    NASA Astrophysics Data System (ADS)

    Totake, Yukitsugu; Butler, Rob; Bond, Clare

    2016-04-01

    Recent advances in photogrammetric technologies allow geoscientists to easily obtain a high-resolution 3D geospatial data across multiple scales, from rock specimen to landscape. Although resolution and accuracy of photogrammetry models are dependent on various factors (a quality of photography, number of overlapping photo images, distance to targets, etc), modern photogrammetry techniques can even provide a comparable data resolution to laser scanning technologies (< ~1cm resolution) if conditions are complete. Such high-resolution datasets enable to perform accurate and detailed mapping or modelling of various geological objects. Another advantages of photogrammetry techniques, high portability and low costs for infrastructures, ease to incorporate these techniques with conventional geological surveys. Photogrammetry techniques have a great potential to enhance performances of geological surveys. We present a workflow for building basin-scale 3D structural models utilizing the ground-based photogrammetry along with field observations. The workflow is applied to model thrust zones in Eocene-Oligocene turbidite sequences called Champsaur Sandstone (Gres du Champsaur) filling an Alpine fore-deep basin, Western Champsaur basin, in southeastern France. The study area is located ca. 20km northeast from Gap, and approximately extends 10 km from east to west and 6 km from north to south. During a 2-week fieldwork, over 9400 photographs were taken at 133 locations by a handheld digital camera from ground, and were georeferenced with a handheld GPS. Photo images were processed within software PhotoScan to build a 3D photogrammetric model. The constructed photogrammetry model was then imported into software Move to map faults and geological layers along with georeferenced field data so that geological cross sections and 3D surfaces are produced. The workflow succeeded to produce a detailed topography and textures of landscape at ~1m resolution, and enabled to characterize

  17. A structured review of health utility measures and elicitation in advanced/metastatic breast cancer

    PubMed Central

    Hao, Yanni; Wolfram, Verena; Cook, Jennifer

    2016-01-01

    Background Health utilities are increasingly incorporated in health economic evaluations. Different elicitation methods, direct and indirect, have been established in the past. This study examined the evidence on health utility elicitation previously reported in advanced/metastatic breast cancer and aimed to link these results to requirements of reimbursement bodies. Methods Searches were conducted using a detailed search strategy across several electronic databases (MEDLINE, EMBASE, Cochrane Library, and EconLit databases), online sources (Cost-effectiveness Analysis Registry and the Health Economics Research Center), and web sites of health technology assessment (HTA) bodies. Publications were selected based on the search strategy and the overall study objectives. Results A total of 768 publications were identified in the searches, and 26 publications, comprising 18 journal articles and eight submissions to HTA bodies, were included in the evidence review. Most journal articles derived utilities from the European Quality of Life Five-Dimensions questionnaire (EQ-5D). Other utility measures, such as the direct methods standard gamble (SG), time trade-off (TTO), and visual analog scale (VAS), were less frequently used. Several studies described mapping algorithms to generate utilities from disease-specific health-related quality of life (HRQOL) instruments such as European Organization for Research and Treatment of Cancer Quality of Life Questionnaire – Core 30 (EORTC QLQ-C30), European Organization for Research and Treatment of Cancer Quality of Life Questionnaire – Breast Cancer 23 (EORTC QLQ-BR23), Functional Assessment of Cancer Therapy – General questionnaire (FACT-G), and Utility-Based Questionnaire-Cancer (UBQ-C); most used EQ-5D as the reference. Sociodemographic factors that affect health utilities, such as age, sex, income, and education, as well as disease progression, choice of utility elicitation method, and country settings, were identified

  18. 48 CFR 52.236-9 - Protection of Existing Vegetation, Structures, Equipment, Utilities, and Improvements.

    Code of Federal Regulations, 2013 CFR

    2013-10-01

    ... existing improvements and utilities (1) at or near the work site and (2) on adjacent property of a third... shall repair any damage to those facilities, including those that are the property of a third...

  19. 48 CFR 52.236-9 - Protection of Existing Vegetation, Structures, Equipment, Utilities, and Improvements.

    Code of Federal Regulations, 2012 CFR

    2012-10-01

    ... existing improvements and utilities (1) at or near the work site and (2) on adjacent property of a third... shall repair any damage to those facilities, including those that are the property of a third...

  20. 48 CFR 52.236-9 - Protection of Existing Vegetation, Structures, Equipment, Utilities, and Improvements.

    Code of Federal Regulations, 2014 CFR

    2014-10-01

    ... existing improvements and utilities (1) at or near the work site and (2) on adjacent property of a third... shall repair any damage to those facilities, including those that are the property of a third...

  1. Effects of Home Energy Management Systems on Distribution Utilities and Feeders Under Various Market Structure; NREL (National Renewable Energy Laboratory)

    SciTech Connect

    Ruth, M.; Pratt, A.; Lunacek, M.; Mittal, S.; Wu, H.; Jones, W.

    2015-06-15

    The combination of distributed energy resources (DER) and retail tariff structures to provide benefits to both utility consumers and the utilities is not well understood. To improve understanding, an Integrated Energy System Model (IESM) is being developed to simulate the physical and economic aspects of DER technologies, the buildings where they reside, and feeders servicing them. The IESM was used to simulate 20 houses with home energy management systems on a single feeder under a time-of-use (TOU) tariff to estimate economic and physical impacts on both the households and the distribution utilities. Home energy management systems (HEMS) reduce consumers’ electric bills by precooling houses in the hours before peak electricity pricing. Utilization of HEMS reduce peak loads during high price hours but shifts it to hours with off-peak and shoulder prices, resulting in a higher peak load. used to simulate 20 houses with home energy management systems on a single feeder under a time-of-use (TOU) tariff to estimate economic and physical impacts on both the households and the distribution utilities. Home energy management systems (HEMS) reduce consumers’ electric bills by precooling houses in the hours before peak electricity pricing. Utilization of HEMS reduce peak loads during high price hours but shifts it to hours with off-peak and shoulder prices, resulting in a higher peak load.

  2. Restriction of enhanced (2-/sup 14/C)deoxyglucose utilization to rhinencephalic structures in immature amygdala-kindled rats

    SciTech Connect

    Ackermann, R.F.; Moshe, S.L.; Albala, B.J.

    1989-04-01

    Sixteen-day-old albino rat pups were kindled to varying degrees of seizure severity with amygdala stimulations spaced 15 to 20 min apart. Subsequently, each rat pup was injected (ip) with 10 microCi of (2-/sup 14/C)-deoxyglucose, and received several additional kindled seizures at regular intervals throughout the following 80 min, at which time it was killed and processed for deoxyglucose autoradiography. Increased seizure severity was associated with correspondingly increased deoxyglucose utilization in many rhinencephalic limbic structures. However, unlike adults, rat pups did not show discernibly increased neocortical, thalamic, or substantia nigra utilization. We postulate that the apparent confinement of seizure activity to limbic structures in pups is related to their relative lack of postictal seizure refractoriness, as well as to other indices of increased seizure susceptibility in immature animals.

  3. Integration and utilization of different visualization methods and devices in a structure-based drug design process

    NASA Astrophysics Data System (ADS)

    Grohn, Matti T.; Nyronen, Tommi N.

    2003-05-01

    Molecular visualization techniques are used in various stages in the computer-aided drug design process. Here, we report on utilization of a four wall immersive virtual room in the visualization of protein - drug complexes. The advantage of a virtual room compared to desktop graphics is that it provides a high-resolution large field of view, helping the observers of the visualization to dissect the individual important structural features more easily than while using only conventional molecular graphics visualizations.

  4. Creating a Test Validated Structural Dynamic Finite Element Model of the Multi-Utility Technology Test Bed Aircraft

    NASA Technical Reports Server (NTRS)

    Pak, Chan-Gi; Truong, Samson S.

    2014-01-01

    Small modeling errors in the finite element model will eventually induce errors in the structural flexibility and mass, thus propagating into unpredictable errors in the unsteady aerodynamics and the control law design. One of the primary objectives of Multi Utility Technology Test Bed, X-56A, aircraft is the flight demonstration of active flutter suppression, and therefore in this study, the identification of the primary and secondary modes for the structural model tuning based on the flutter analysis of X-56A. The ground vibration test validated structural dynamic finite element model of the X-56A is created in this study. The structural dynamic finite element model of the X-56A is improved using a model tuning tool. In this study, two different weight configurations of the X-56A have been improved in a single optimization run.

  5. Advances in utilization of structurally integrated sensor networks for health monitoring in commercial applications

    NASA Astrophysics Data System (ADS)

    Lin, Mark; Kumar, Amrita; Qing, Xinlin; Beard, Shawn J.

    2002-07-01

    Structural health monitoring is a new technology that has been increasingly evaluated by the industry as a potential approach to improve the cost and ease of structural inspection. By improving structural inspection, structures can be made safer and more reliable, thus reducing the cost of structure ownership. Acellent Technologies is developing tools for structural health monitoring. The tools Acellent is offering are the SMART Layer and the SMART Suitcase. The SMART Layer is a flexible layer with a distributed array of piezoelectric transducers made using the printed circuit process that allows easy installation onto structures for in-situ sensing. The SMART Suitcase is an instrument that can interact with the SMART Layer and process the information collected from the structures. Acellent has been providing the system to researchers and companies to try out this new technique. Currently, this system is being evaluated by aircraft manufacturers for monitoring fatigue cracks from rivet holes, by an automotive company for inspecting flaws in composite/foam components, and by aerospace companies for detecting damages in composite/honeycomb sandwich structures. Other recent developments include the addition of fiber-optic sensors onto the SMART Layer and proving the SMART Layer for composite RTM process.

  6. Confirming the Factor Structure of the Cognitive Test Anxiety Scale: Comparing the Utility of Three Solutions

    ERIC Educational Resources Information Center

    Cassady, Jerrell C.; Finch, W. Holmes

    2014-01-01

    This study validated the factor structure of a popular assessment of learner's cognitive test anxiety. Following recent findings in a study with Argentinean students' use of the Spanish version of the Cognitive Test Anxiety Scale (CTAS), this study tested the factor structure using data from 742 students who completed the original…

  7. Analyzing and Utilizing the Collaboration Structure for Reliable Router-Level Networks

    NASA Astrophysics Data System (ADS)

    Nakata, Yu; Arakawa, Shin'ichi; Murata, Masayuki

    As the Internet represents a key social infrastructure, its reliability is essential if we are to survive failures. Physical connectivity of networks is also essential as it characterizes reliability. There are collaboration structures, which are topological structures where two or more nodes are connected to a node, and collaboration structures are observed in transcriptional regulatory networks and the router-level topologies of ISPs. These collaboration structures are related to the reliability of networks. The main objective of this research is to find whether an increase in collaboration structures would improve reliability or not. We first categorize the topology into a three-level hierarchy for this purpose, i.e., top-level, middle-level, and bottom-level layers. We then calculate the reliability of networks. The results indicate that the reliability of most transcriptional regulatory networks is higher than that of one of router-level topologies. We then investigate the number of collaboration structures. It is apparent that there are much fewer collaboration structures between top-level nodes and middle-level nodes in router-level topologies. Finally, we confirm that the reliability of router-level topologies can be improved by rewiring to increase the collaboration structures between top-level and middle-level nodes.

  8. The intellectual structure and substance of the knowledge utilization field: A longitudinal author co-citation analysis, 1945 to 2004

    PubMed Central

    Estabrooks, Carole A; Derksen, Linda; Winther, Connie; Lavis, John N; Scott, Shannon D; Wallin, Lars; Profetto-McGrath, Joanne

    2008-01-01

    Background It has been argued that science and society are in the midst of a far-reaching renegotiation of the social contract between science and society, with society becoming a far more active partner in the creation of knowledge. On the one hand, new forms of knowledge production are emerging, and on the other, both science and society are experiencing a rapid acceleration in new forms of knowledge utilization. Concomitantly since the Second World War, the science underpinning the knowledge utilization field has had exponential growth. Few in-depth examinations of this field exist, and no comprehensive analyses have used bibliometric methods. Methods Using bibliometric analysis, specifically first author co-citation analysis, our group undertook a domain analysis of the knowledge utilization field, tracing its historical development between 1945 and 2004. Our purposes were to map the historical development of knowledge utilization as a field, and to identify the changing intellectual structure of its scientific domains. We analyzed more than 5,000 articles using citation data drawn from the Web of Science®. Search terms were combinations of knowledge, research, evidence, guidelines, ideas, science, innovation, technology, information theory and use, utilization, and uptake. Results We provide an overview of the intellectual structure and how it changed over six decades. The field does not become large enough to represent with a co-citation map until the mid-1960s. Our findings demonstrate vigorous growth from the mid-1960s through 2004, as well as the emergence of specialized domains reflecting distinct collectives of intellectual activity and thought. Until the mid-1980s, the major domains were focused on innovation diffusion, technology transfer, and knowledge utilization. Beginning slowly in the mid-1980s and then growing rapidly, a fourth scientific domain, evidence-based medicine, emerged. The field is dominated in all decades by one individual, Everett

  9. Utilizing of inner porous structure in injection moulds for application of special cooling method

    NASA Astrophysics Data System (ADS)

    Seidl, M.; Bobek, J.; Šafka, J.; Habr, J.; Nováková, I.; Běhálek, L.

    2016-04-01

    The article is focused on impact evaluation of controlled inner structure of production tools and new cooling method on regulation of thermal processes for injection moulding technology. The mould inserts with porous structure were cooled by means of liquid CO2 which is very progressive cooling method and enables very fast and intensive heat transfer among the plastic product, the production tool and cooling medium. The inserts were created using rapid prototype technology (DLSM) and they had a bi-component structure consisting of thin compact surface layer and defined porous inner structure of open cell character where liquid CO2 was flowing through. This analyse includes the evaluation of cooling efficiency for different inner structures and different time profiles for dosing of liquid CO2 into the porous structure. The thermal processes were monitored using thermocouples and IR thermal analyse of product surface and experimental device. Intensive heat removal influenced also the final structure and the shape and dimensional accuracy of the moulded parts that were made of semi-crystalline polymer. The range of final impacts of using intensive cooling method on the plastic parts was defined by DSC and dimensional analyses.

  10. A novel RF-insensitive EED utilizing an integrated metal-oxide-semiconductor structure

    NASA Astrophysics Data System (ADS)

    Baginski, Thomas A.; Baginski, Michael E.

    1990-05-01

    The description and characterization of an electroexplosive device (EED) are presented. The structure is designed, using microelectric fabrication techniques, to be inherently immune to radio frequency (RF) radiation and also offers protection against stray signals associated with RF-induced arcing. A detailed discussion of the structure, which includes the fundamental mechanisms of operation, fabrication techniques, the device's frequency response and sensitivity to RF-induced arcing, and its compatibility with present fire control systems, is provided. Preliminary test results of the prototype device are discussed and show a significant improvement in the system's overall EMI immunity. These results include bench and field measurements of the structure's RF response for frequencies of 10-225 MHz and field measurements of the device's sensitivity to RF-induced arcing. The measurements indicate a significant reduction in real power dissipated by an EED employing the structure over an EED employing a conventional bridgewire (20 dB at 90 MHz).

  11. Identifying strengths and weaknesses in the utilization of Objective Structured Clinical Examination (OSCE) in a nursing program.

    PubMed

    McWilliam, Paula L; Botwinski, Carol A

    2012-01-01

    Objective Structured Clinical Examination (OSCE) is used in nursing to assess students' transfer of classroom and laboratory learning experiences into simulated clinical practice. OSCE is a performance-based exam in which students are observed demonstrating a multitude of clinical behaviors. The purpose of this study was to identify strengths and weaknesses in the utilization of OSCE in this nursing program with 60 full-time students ages 21 to 23. An evaluation methodology was used for this study. Interviews were conducted with two groups: faculty facilitators of OSCE and standardized patients (SPs). Areas of focus were: data collection of students' performance, SP selection and training, and modification of the Nursing Interview Interaction Scale (NIIS). It was found that with appropriate SP selection and training, utilization of appropriate tools, and good data collection, OSCE can offer a valid and reliable means of testing nursing students' clinical competencies. PMID:22416539

  12. History of biological metal utilization inferred through phylogenomic analysis of protein structures

    PubMed Central

    Dupont, Christopher L.; Butcher, Andrew; Valas, Ruben E.; Bourne, Philip E.; Caetano-Anollés, Gustavo

    2010-01-01

    The fundamental chemistry of trace elements dictates the molecular speciation and reactivity both within cells and the environment at large. Using protein structure and comparative genomics, we elucidate several major influences this chemistry has had upon biology. All of life exhibits the same proteome size-dependent scaling for the number of metal-binding proteins within a proteome. This fundamental evolutionary constant shows that the selection of one element occurs at the exclusion of another, with the eschewal of Fe for Zn and Ca being a defining feature of eukaryotic proteomes. Early life lacked both the structures required to control intracellular metal concentrations and the metal-binding proteins that catalyze electron transport and redox transformations. The development of protein structures for metal homeostasis coincided with the emergence of metal-specific structures, which predominantly bound metals abundant in the Archean ocean. Potentially, this promoted the diversification of emerging lineages of Archaea and Bacteria through the establishment of biogeochemical cycles. In contrast, structures binding Cu and Zn evolved much later, providing further evidence that environmental availability influenced the selection of the elements. The late evolving Zn-binding proteins are fundamental to eukaryotic cellular biology, and Zn bioavailability may have been a limiting factor in eukaryotic evolution. The results presented here provide an evolutionary timeline based on genomic characteristics, and key hypotheses can be tested by alternative geochemical methods. PMID:20498051

  13. Detection of spin-resolved electronic structures from a buried ferromagnetic layer utilizing forward Mott scattering

    SciTech Connect

    Ueda, S.; Mizuguchi, M.; Kojima, T.; Takanashi, K.; Ishimaru, S.; Tsujikawa, M.; Shirai, M.

    2014-03-31

    We report ultrahigh-resolution spin-resolved hard X-ray photoemission (HAXPES) for a buried FeNi alloy film. By utilizing the forward Mott scattering in a Au layer on FeNi, our spin-resolved HAXPES method does not require a standard spin detector and allows us to use the multi-channel electron detection system for the high-efficient electron detection as used in conventional photoemission spectroscopy. A combination of the forward Mott scattering and multi-channel detection leads us to measure a clear spin polarization as well as spin-resolved majority and minority states in the Fe 2p core-level spectra without using the standard spin detector. This method enables us to measure spin-resolved core-level spectra for buried ferromagnetic materials.

  14. Structure, function, and regulation of the aldouronate utilization gene cluster from Paenibacillus sp. strain JDR-2.

    PubMed

    Chow, Virginia; Nong, Guang; Preston, James F

    2007-12-01

    Direct bacterial conversion of the hemicellulose fraction of hardwoods and crop residues to biobased products depends upon extracellular depolymerization of methylglucuronoxylan (MeGAX(n)), followed by assimilation and intracellular conversion of aldouronates and xylooligosaccharides to fermentable xylose. Paenibacillus sp. strain JDR-2, an aggressively xylanolytic bacterium, secretes a multimodular cell-associated GH10 endoxylanase (XynA1) that catalyzes depolymerization of MeGAX(n) and rapidly assimilates the principal products, beta-1,4-xylobiose, beta-1,4-xylotriose, and MeGAX(3), the aldotetrauronate 4-O-methylglucuronosyl-alpha-1,2-xylotriose. Genomic libraries derived from this bacterium have now allowed cloning and sequencing of a unique aldouronate utilization gene cluster comprised of genes encoding signal transduction regulatory proteins, ABC transporter proteins, and the enzymes AguA (GH67 alpha-glucuronidase), XynA2 (GH10 endoxylanase), and XynB (GH43 beta-xylosidase/alpha-arabinofuranosidase). Expression of these genes, as well as xynA1 encoding the secreted GH10 endoxylanase, is induced by growth on MeGAX(n) and repressed by glucose. Sequences in the yesN, lplA, and xynA2 genes within the cluster and in the distal xynA1 gene show significant similarity to catabolite responsive element (cre) defined in Bacillus subtilis for recognition of the catabolite control protein (CcpA) and consequential repression of catabolic regulons. The aldouronate utilization gene cluster in Paenibacillus sp. strain JDR-2 operates as a regulon, coregulated with the expression of xynA1, conferring the ability for efficient assimilation and catabolism of the aldouronate product generated by a multimodular cell surface-anchored GH10 endoxylanase. This cluster offers a desirable metabolic potential for bacterial conversion of hemicellulose fractions of hardwood and crop residues to biobased products. PMID:17921311

  15. Prismatic sealed nickel-cadmium batteries utilizing fiber structured electrodes. I - New advances in cell design

    NASA Astrophysics Data System (ADS)

    Haschka, Friedrich; Benczur-Urmossy, Gabor; Anderman, Menahem

    Prismatic sealed Ni/Cd cells of fiber structured electrodes offer the potential to fully recharge a battery in a uniquely short time. It was demonstrated that the cells show excellent cycle life. The design is not restricted to 20 Ah rated capacity. Cells of 50 Ah have been built and tested in an electric hybrid vehicle. A specially designed ultra high-power cell of 45 Ah rated capacity for APU cranking in commerical aircraft supplies 50 percent more peak power than vented Ni/Cd sintered plate aircraft cells. The fiber structured sealed FNC-RECOM cell will not require any maintenance.

  16. 48 CFR 52.236-9 - Protection of Existing Vegetation, Structures, Equipment, Utilities, and Improvements.

    Code of Federal Regulations, 2011 CFR

    2011-10-01

    ... preserve and protect all structures, equipment, and vegetation (such as trees, shrubs, and grass) on or... work required under this contract. The Contractor shall only remove trees when specifically authorized... trees are broken during contract performance, or by the careless operation of equipment, or by...

  17. 48 CFR 52.236-9 - Protection of Existing Vegetation, Structures, Equipment, Utilities, and Improvements.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... preserve and protect all structures, equipment, and vegetation (such as trees, shrubs, and grass) on or... work required under this contract. The Contractor shall only remove trees when specifically authorized... trees are broken during contract performance, or by the careless operation of equipment, or by...

  18. The Factor Structure and Screening Utility of the Social Interaction Anxiety Scale

    ERIC Educational Resources Information Center

    Rodebaugh, Thomas L.; Woods, Carol M.; Heimberg, Richard G.; Liebowitz, Michael R.; Schneier, Franklin R.

    2006-01-01

    The widely used Social Interaction Anxiety Scale (SIAS; R. P. Mattick & J. C. Clarke, 1998) possesses favorable psychometric properties, but questions remain concerning its factor structure and item properties. Analyses included 445 people with social anxiety disorder and 1,689 undergraduates. Simple unifactorial models fit poorly, and models that…

  19. A Study of the Utilization of Advanced Composites in Fuselage Structures of Commercial Aircraft

    NASA Technical Reports Server (NTRS)

    Watts, D. J.; Sumida, P. T.; Bunin, B. L.; Janicki, G. S.; Walker, J. V.; Fox, B. R.

    1985-01-01

    A study was conducted to define the technology and data needed to support the introduction of advanced composites in the future production of fuselage structure in large transport aircraft. Fuselage structures of six candidate airplanes were evaluated for the baseline component. The MD-100 was selected on the basis of its representation of 1990s fuselage structure, an available data base, its impact on the schedule and cost of the development program, and its availability and suitability for flight service evaluation. Acceptance criteria were defined, technology issues were identified, and a composite fuselage technology development plan, including full-scale tests, was identified. The plan was based on composite materials to be available in the mid to late 1980s. Program resources required to develop composite fuselage technology are estimated at a rough order of magnitude to be 877 man-years exclusive of the bird strike and impact dynamic test components. A conceptual composite fuselage was designed, retaining the basic MD-100 structural arrangement for doors, windows, wing, wheel wells, cockpit enclosure, major bulkheads, etc., resulting in a 32 percent weight savings.

  20. Prismatic sealed nickel-cadmium batteries utilizing fiber structured electrodes. II - Applications as a maintenance free aircraft battery

    NASA Astrophysics Data System (ADS)

    Anderman, Menahem; Benczur-Urmossy, Gabor; Haschka, Friedrich

    Test data on prismatic sealed Ni-Cd batteries utilizing fiber structured electrodes (sealed FNC) is discussed. It is shown that, under a voltage limited charging scheme, the charge acceptance of the sealed FNC battery is far superior to that of the standard vented aircraft Ni-Cd batteries. This results in the sealed FNC battery maintaining its capacity over several thousand cycles without any need for electrical conditioning or water topping. APU start data demonstrate superior power capabilities over existing technologies. Performance at low temperature is presented. Abuse test results reveal a safe fail mechanism even under severe electrical abuse.

  1. Quantitative structure-activation barrier relationship modeling for Diels-Alder ligations utilizing quantum chemical structural descriptors

    PubMed Central

    2013-01-01

    Background In the present study, we show the correlation of quantum chemical structural descriptors with the activation barriers of the Diels-Alder ligations. A set of 72 non-catalysed Diels-Alder reactions were subjected to quantitative structure-activation barrier relationship (QSABR) under the framework of theoretical quantum chemical descriptors calculated solely from the structures of diene and dienophile reactants. Experimental activation barrier data were obtained from literature. Descriptors were computed using Hartree-Fock theory using 6-31G(d) basis set as implemented in Gaussian 09 software. Results Variable selection and model development were carried out by stepwise multiple linear regression methodology. Predictive performance of the quantitative structure-activation barrier relationship (QSABR) model was assessed by training and test set concept and by calculating leave-one-out cross-validated Q2 and predictive R2 values. The QSABR model can explain and predict 86.5% and 80% of the variances, respectively, in the activation energy barrier training data. Alternatively, a neural network model based on back propagation of errors was developed to assess the nonlinearity of the sought correlations between theoretical descriptors and experimental reaction barriers. Conclusions A reasonable predictability for the activation barrier of the test set reactions was obtained, which enabled an exploration and interpretation of the significant variables responsible for Diels-Alder interaction between dienes and dienophiles. Thus, studies in the direction of QSABR modelling that provide efficient and fast prediction of activation barriers of the Diels-Alder reactions turn out to be a meaningful alternative to transition state theory based computation. PMID:24171724

  2. Utilization of Optimization for Design of Morphing Wing Structures for Enhanced Flight

    NASA Astrophysics Data System (ADS)

    Detrick, Matthew Scott

    Conventional aircraft control surfaces constrain maneuverability. This work is a comprehensive study that looks at both smart material and conventional actuation methods to achieve wing twist to potentially improve flight capability using minimal actuation energy while allowing minimal wing deformation under aerodynamic loading. A continuous wing is used in order to reduce drag while allowing the aircraft to more closely approximate the wing deformation used by birds while loitering. The morphing wing for this work consists of a skin supported by an underlying truss structure whose goal is to achieve a given roll moment using less actuation energy than conventional control surfaces. A structural optimization code has been written in order to achieve minimal wing deformation under aerodynamic loading while allowing wing twist under actuation. The multi-objective cost function for the optimization consists of terms that ensure small deformation under aerodynamic loading, small change in airfoil shape during wing twist, a linear variation of wing twist along the length of the wing, small deviation from the desired wing twist, minimal number of truss members, minimal wing weight, and minimal actuation energy. Hydraulic cylinders and a two member linkage driven by a DC motor are tested separately to provide actuation. Since the goal of the current work is simply to provide a roll moment, only one actuator is implemented along the wing span. Optimization is also used to find the best location within the truss structure for the actuator. The active structure produced by optimization is then compared to simulated and experimental results from other researchers as well as characteristics of conventional aircraft.

  3. Utilization of mixed ligands to construct two new coordination polymers: Syntheses, structures and properties

    SciTech Connect

    Wang, Yansong; Zhou, Zhimin

    2015-08-15

    The use of triazine and aromatic carboxylic acid as mixed chelating ligands in preparing two coordination polymers is described. Two new transition-metal coordination polymers, namely, [Co{sub 2}(bpdc){sub 4}(phdat){sub 2}] (1) and [Zn(bpdc)]{sub n} (2) (H{sub 2}bpdc=2,4-biphenyldicarboxylic acid, phdat=2,4-diamine-6-phenyl-1,3,5-triazine), have been hydrothermally synthesized and structurally characterized by IR, elemental analyses, X-ray single-crystal diffraction and TGA. Compound 1 is a 0D structure and extends to a 3D network by two different N–H···O and N–H···N hydrogen bonds. Compound 2 exhibits a 2D network with 4{sup 4}.6{sup 2} topological net, which contains two kinds of single helical chains. The interactions within each Co(II)–Co(II) pair of compound 1 are antiferromagnetic (g=2.19, J=−22 K, zj′=−0.00351 K). Furthermore, the photoluminescence property of 2 was also investigated in the solid state at room temperature. - Graphical abstract: Two polymeric metal compounds based on mixed-ligands were synthesized and characterized. The use of different metal ions results in distinct structures. The magnetic and fluorescent properties were also studied. - Highlights: • The first bpdc{sup 2−}/phdat-based 0D discrete coordination complex. • A new 2D architecture with two kinds of helical chains. • The structure-dependent magnetism and photoluminescence properties.

  4. Utilizing Emerging Hardware for Multiphysics Simulation Through Implicit High-Order Finite Element Methods With Tensor Product Structure

    NASA Astrophysics Data System (ADS)

    Brown, J.; Ahmadia, A.; Knepley, M. G.; Smith, B.

    2011-12-01

    The cost of memory, especially memory bandwidth, is becoming increasingly expensive on modern high performance computing architectures including GPUs and multi-core systems. In contrast, floating point operations are relatively inexpensive when they can be vectorized (e.g. thread blocks on a GPU or vector registers on a CPU). This relative cost of memory to flops will continue to become even more pronounced due to fundamental issues of power utilization, therefore it is important to rethink algorithms to effectively utilize hardware. Commonly used methods for implicit solves with finite element methods involve assembly of a sparse matrix. Unfortunately, sparse matrix kernels have an arithmetic intensity (ratio of flops to bytes of memory movement) that is orders of magnitude less than that delivered by modern hardware, causing the floating point units to be massively under-utilized. The ``free flops'' can be effectively utilized by higher order methods which deliver improved accuracy for the same number of degrees of freedom. Effective use of high order methods require eschewing assembled data structures for matrix storage in exchange for unassembled representations. The resulting computation reduces to small dense tensor-product operations and indepedent ``physics'' kernels at each quadrature point, both of which are amenable to vectorization and capable of delivering a high fraction of peak performance. To reduce the effort required to implement new physics (e.g. constitutive relations and additional fields), retain code verifiability, and experiment with different vectorization strategies and solver algorithms, we express the continuum equations in Python and use automatic differentiation, symbolic methods, and code generation techniques to create vectorized kernels for residual evaluation, Jacobian storage, Jacobian application, and adjoints for each block of the system. The performance and effectiveness of these methods is demonstrated for free-surface Stokes

  5. Nitrogen isotope variations in the subarctic northeast Pacific: relationships to nitrate utilization and trophic structure

    NASA Astrophysics Data System (ADS)

    Wu, Jinping; Calvert, S. E.; Wong, C. S.

    1997-02-01

    The isotopic composition of dissolved nitrate, size-fractionated suspended particulate organic matter (SPOM) and zooplankton was determined on a transect (Line P) between a coastal upwwelling domain and Station Papa in the subarctic northeast Pacific. Station Papa lies in one of the three extensive high-nutrient low-chlorophyll (HNLC) domains of the open ocean, where plankton standing stocks are seasonally uniform and production is lower than the potential production based on available nutrients. In spring 1993, surface water δ15NO 3- decreased from east to west along the transect, from ca 12%. in the coastal domain to 8%. at Station Papa, while nitrate concentration ([N0 3-) increased from 3 to 12 μM in the same direction. Concurrently, δ15NO 3- at 400 m depth showed a much smaller change, from 5.3 to 3.1%., indicating a larger δ15N difference between deep and surface waters at the coastal end of the transect. The isotopic trend for SPOM was similar, from approximately 11 to 3%. for bulk SPOM, 8.5 to 3%. for the < 5 μm fraction, 10 to 4%. for the 50-253 μm fraction, and 12 to 5%. for the < 253 μm fraction. Zooplankton had δ15N values ranging from 12%. off the coast to 8%. at Station Papa. The fractionation factor for the nitrogen isotopes from these field observations was estimated to be 5%. from the change in δ15NO 3- between surface and deep water and from the difference between δ15N SPOM and δ15NO 3- and assuming the SPOM represents an instantaneous product. Seasonal transects of δ15N SPOM and [N0 3-] show that there are different relationships between these two parameters depending on the availability and relative utilization of N0 3-; δ15N SPOM is more or less constant in the open ocean where [NO 3-] > 7 μM, it increases rapidly where nitrate utilization is high (that is, where biological uptake is greater than physical supply), and it decreases during upwelling events when physical supply of nutrients overwhelms the biological uptake rate

  6. Structural and Functional Insights into (S)-Ureidoglycolate Dehydrogenase, a Metabolic Branch Point Enzyme in Nitrogen Utilization

    PubMed Central

    Kim, Myung-Il; Shin, Inchul; Cho, Suhee; Lee, Jeehyun; Rhee, Sangkee

    2012-01-01

    Nitrogen metabolism is one of essential processes in living organisms. The catabolic pathways of nitrogenous compounds play a pivotal role in the storage and recovery of nitrogen. In Escherichia coli, two different, interconnecting metabolic routes drive nitrogen utilization through purine degradation metabolites. The enzyme (S)-ureidoglycolate dehydrogenase (AllD), which is a member of l-sulfolactate dehydrogenase-like family, converts (S)-ureidoglycolate, a key intermediate in the purine degradation pathway, to oxalurate in an NAD(P)-dependent manner. Therefore, AllD is a metabolic branch-point enzyme for nitrogen metabolism in E. coli. Here, we report crystal structures of AllD in its apo form, in a binary complex with NADH cofactor, and in a ternary complex with NADH and glyoxylate, a possible spontaneous degradation product of oxalurate. Structural analyses revealed that NADH in an extended conformation is bound to an NADH-binding fold with three distinct domains that differ from those of the canonical NADH-binding fold. We also characterized ligand-induced structural changes, as well as the binding mode of glyoxylate, in the active site near the NADH nicotinamide ring. Based on structural and kinetic analyses, we concluded that AllD selectively utilizes NAD+ as a cofactor, and further propose that His116 acts as a general catalytic base and that a hydride transfer is possible on the B-face of the nicotinamide ring of the cofactor. Other residues conserved in the active sites of this novel l-sulfolactate dehydrogenase-like family also play essential roles in catalysis. PMID:23284870

  7. Utilizing a Key Aptamer Structure-Switching Mechanism for the Ultrahigh Frequency Detection of Cocaine.

    PubMed

    Neves, Miguel A D; Blaszykowski, Christophe; Thompson, Michael

    2016-03-15

    Aptasensing of small molecules remains a challenge as detection often requires the use of labels or signal amplification methodologies, resulting in both difficult-to-prepare sensor platforms and multistep, complex assays. Furthermore, many aptasensors rely on the binding mechanism or structural changes associated with target capture by the aptameric probe, resulting in a detection scheme customized to each aptamer. It is in this context that we report herein a sensitive cocaine aptasensor that offers both real-time and label-free measurement capabilities. Detection relies on the electromagnetic piezoelectric acoustic sensor (EMPAS) platform. The sensing interface consists of a S-(11-trichlorosilyl-undecanyl)benzenethiosulfonate (BTS) adlayer-coated quartz disc onto which a structure-switching cocaine aptamer (MN6) is immobilized, completing the preparation of the MN6 cocaine aptasensor (M6CA). The EMPAS system has recently been employed as the foundation of a cocaine aptasensor based on a structurally rigid cocaine aptamer variant (MN4), an aptasensor referred to by analogy as M4CA. M6CA represents a significant increase in terms of analytical performance, compared to not only M4CA but also other cocaine aptamer-based sensors that do not rely on signal amplification, producing an apparent K(d) of 27 ± 6 μM and a 0.3 μM detection limit. Remarkably, the latter is in the range of that achieved by cocaine aptasensors relying on signal amplification. Furthermore, M6CA proved to be capable not only of regaining its cocaine-binding ability via simple buffer flow over the sensing interface (i.e., without the necessity to implement an additional regeneration step, such as in the case of M4CA), but also of detecting cocaine in a multicomponent matrix possessing potentially assay-interfering species. Finally, through observation of the distinct shape of its response profiles to cocaine injection, demonstration was made that the EMPAS system in practice offers the

  8. Evaluation of commercial utility of ERTS-A imagery in structural reconnaissance for minerals and petroleum

    NASA Technical Reports Server (NTRS)

    Saunders, D. F.; Thomas, G. E.

    1973-01-01

    Five areas in North America (North Slope-Alaska, Superior Province-Canada, Williston Basin-Montana, Colorado and New Mexico-West Texas) are being studied for discernibility of geological evidence on ERTS-1 imagery, Evidence mapped is compared with known mineral/hydrocarbon accumulations to determine the value of the imagery in commercial exploration programs. Evaluation has proceeded in the New Mexico-West Texas area while awaiting imagery in the other areas. To date, results have been better than expected. Clearly discernible structural lineaments in New Mexico-West Texas are evident on the photographs. Comparison of this evidence with known major mining localities in New Mexico indicates a clear pattern of coincidence between the lineaments and mining localities. In West Texas, lineament and geomorphological evidence obtainable from the photographs define the petroleum-productive Central Basin Platform. Based on evaluation results in the New Mexico-West Texas area and on cursory results in the other four areas of North America, ERTS-1 imagery will be extremely valuable in defining the regional and local structure in any commercial exploration program.

  9. Utilization of Pebax 1657 as structure directing agent in fabrication of ultra-porous ZIF-8

    NASA Astrophysics Data System (ADS)

    Jomekian, A.; Behbahani, R. M.; Mohammadi, T.; Kargari, A.

    2016-03-01

    Ultra porous ZIF-8 particles synthesized using PEO/PA6 based poly(ether-block-amide) (Pebax 1657) as structure directing agent. Structural properties of ZIF-8 samples prepared under different synthesis parameters were investigated by laser particle size analysis, XRD, N2 adsorption analysis, BJH and BET tests. The overall results showed that: (1) The mean pore size of all ZIF-8 samples increased remarkably (from 0.34 nm to 1.1-2.5 nm) compared to conventionally synthesized ZIF-8 samples. (2) Exceptional BET surface area of 1869 m2/g was obtained for a ZIF-8 sample with mean pore size of 2.5 nm. (3) Applying high concentrations of Pebax 1657 to the synthesis solution lead to higher surface area, larger pore size and smaller particle size for ZIF-8 samples. (4) Both, Increase in temperature and decrease in molar ratio of MeIM/Zn2+ had increasing effect on ZIF-8 particle size, pore size, pore volume, crystallinity and BET surface area of all investigated samples.

  10. Innovative design of composite structures: Design, manufacturing, and testing of plates utilizing curvilinear fiber trajectories

    NASA Technical Reports Server (NTRS)

    Hyer, M. W.; Rust, R. J.; Waters, W. A., Jr.

    1994-01-01

    As a means of improving structural design, the concept of fabricating flat plates containing holes by incorporating curvilinear fiber trajectories to transmit loads around the hole is studied. In the present discussion this concept is viewed from a structural level, where access holes, windows, doors, and other openings are of significant size. This is opposed to holes sized for mechanical fasteners. Instead of cutting the important load-bearing fibers at the hole edge, as a conventional straightline design does, the curvilinear design preserves the load-bearing fibers by orienting them in smooth trajectories around the holes, their loading not ending abruptly at the hole edge. Though the concept of curvilinear fiber trajectories has been studied before, attempts to manufacture and test such plates have been limited. This report describes a cooperative effort between Cincinnati Milacron Inc., NASA Langley Research Center, and Virginia Polytechnic Institute and State University to design, manufacture, and test plates using the curvilinear fiber trajectory concept. The paper discusses details of the plate design, details of the manufacturing, and a summary of results from testing the plates with inplane compressive buckling loads and tensile loads. Comparisons between the curvilinear and conventional straightline fiber designs based on measurements and observation are made. Failure modes, failure loads, strains, deflections, and other key responses are compared.

  11. Study of utilization of advanced composites in fuselage structures of large transports

    NASA Technical Reports Server (NTRS)

    Jackson, A. C.; Campion, M. C.; Pei, G.

    1984-01-01

    The effort required by the transport aircraft manufacturers to support the introduction of advanced composite materials into the fuselage structure of future commercial and military transport aircraft is investigated. Technology issues, potential benefits to military life cycle costs and commercial operating costs, and development plans are examined. The most urgent technology issues defined are impact dynamics, acoustic transmission, pressure containment and damage tolerance, post-buckling, cutouts, and joints and splices. A technology demonstration program is defined and a rough cost and schedule identified. The fabrication and test of a full-scale fuselage barrel section is presented. Commercial and military benefits are identified. Fuselage structure weight savings from use of advanced composites are 16.4 percent for the commercial and 21.8 percent for the military. For the all-composite airplanes the savings are 26 percent and 29 percent, respectively. Commercial/operating costs are reduced by 5 percent for the all-composite airplane and military life cycle costs by 10 percent.

  12. Analysis of options for structural reform in electric-utility regulation. Report of the NGA Task Force on electric utility regulation

    SciTech Connect

    Not Available

    1983-01-07

    In June of 1982, an Electric Utility Task Force was formed under the auspices of the National Governors' Association. The Task Force members were charged with developing recommendations for any needed changes in the regulation of electric utilities and with identifying consensus solutions to the myriad of associated regulatory problems. This report represents the consensus view of the Task Force on the problems and potential options for addressing these problems. The Task Force members agree that the primacy of state regulation has been a desirable aspect of our traditional electric utility regulatory system and that any preemption of state authority in this field should be vigorously opposed. They also concluded that changes in three areas - regional power planning and regulation, sorting out of federal and state responsibilities, and benefit-sharing approaches - would be desirable in order to reduce multi-state conflicts and increase the opportunity for regulation which insures system reliability at the lowest possible long term cost. (DMC)

  13. Study on utilization of advanced composites in commercial aircraft wing structures. Volume 1: Executive summary

    NASA Technical Reports Server (NTRS)

    Sakata, I. F.; Ostrom, R. B.; Cardinale, S. V.

    1978-01-01

    The effort required by commercial transport manufacturers to accomplish the transition from current construction materials and practices to extensive use of composites in aircraft wings was investigated. The engineering and manufacturing disciplines which normally participate in the design, development, and production of an aircraft were employed to ensure that all of the factors that would enter a decision to commit to production of a composite wing structure were addressed. A conceptual design of an advanced technology reduced energy aircraft provided the framework for identifying and investigating unique design aspects. A plan development effort defined the essential technology needs and formulated approaches for effecting the required wing development. The wing development program plans, resource needs, and recommendations are summarized.

  14. Maximizing the utilization of computer-aided technology for fabrication of composite structures

    NASA Astrophysics Data System (ADS)

    Pyle, Glenn T.; Rao, Carlo S.

    The introduction of the computer in today's engineering environment presents new opportunities for the optimization of the product definition process. The certification effort on McDonnell Douglas Helicopter Company's MD 520N Program is used as a case study to show how the management of digital data can be used as a tool to dramatically reduce the cycle time of producing advanced composite structures. The MD 520N Product Definition Team used MDHC's Unigraphics 3-D CAD/CAM System to develop, design, fabricate, and test a production thruster assembly in just 74 days. This paper documents that effort and discusses the application this process may have in the normal production design environment.

  15. Gift-Giving and Network Structure in Rural China: Utilizing Long-Term Spontaneous Gift Records

    PubMed Central

    Chen, Xi

    2014-01-01

    The tradition of keeping written records of gift received during household ceremonies in many countries offers researchers an underutilized means of data collection for social network analysis. This paper first summarizes unique features of the gift record data that circumvent five prevailing sampling and measurement issues in the literature, and we discuss their advantages over existing studies at both the individual level and the dyadic link level using previous data sources. We then document our research project in rural China that implements a multiple wave census-type household survey and a long-term gift record collection. The pattern of gift-giving in major household social events and its recent escalation is analyzed. There are significantly positive correlations between gift network centrality and various forms of informal insurance. Finally, economic inequality and competitive marriage market are among the main demographic and socioeconomic determinants of the observed gift network structure. PMID:25111696

  16. Alignment and structural control of nitrogen-doped carbon nanotubes by utilizing precursor concentration effect.

    PubMed

    Deng, Weina; Chen, Xiaohua; Chen, Xian; Liu, Zheng; Zeng, Ying; Hu, Aiping; Xiong, Yina; Li, Zhe; Tang, Qunli

    2014-11-28

    Nitrogen-doped carbon nanotubes (NCNTs) were prepared using a simple ultrasonic spray pyrolysis method. The precursor concentration effect was examined to effectively control alignment, open tip and diameter of the NCNTs by changing xylene/cyclohexylamine ratio. The structure and morphology of the resultant NCNTs were characterized by scanning electron microscopy, transmission electron microscopy and x-ray photoelectron spectroscopy. The degree of alignment and the diameter of the NCNTs increased as the xylene/cyclohexylamine precursor mixture was changed from 0 to 35% cyclohexylamine. This precursor composition also caused a large number of open-ended nanotubes to form with graphite layers inside the cavities of the NCNTs. However, further increase cyclohexylamine content in the precursor reduced the degree of alignment and diameter of the NCNTs. We demonstrate control over the NCNT alignment and diameter, along with the formation of open-ended nanotube tips, and propose a growth mechanism to understand how these properties are interlinked. PMID:25369800

  17. Utility of anion and cation combinations for phasing of protein structures.

    PubMed

    Sharma, Ashwani; Yogavel, Manickam; Sharma, Amit

    2012-09-01

    We report the use of anionic (I(-)), cationic (Ba(2+), Cd(2+)) and ionic mixtures (I(-) plus Ba(2+)) for derivatizing liver fatty acid binding protein (LFABP) crystals. Use of cationic and anionic salts in phasing experiments revealed distinct non-overlapping sites for these ions, suggesting exclusive binding regions on LFABP. Interestingly, cations of identical charge and valency (like Ba(2+) and Cd(2+)) bound to distinct pockets on the protein surface. Furthermore, a mixture of salts containing both I(-) and Ba(2+) was very useful in phasing experiments as these oppositely charged ions bound to different regions of LFABP. Our data therefore suggest that cationic and anionic salt mixtures like BaCl(2) with NH(4)I or salts like CdI, BaI where each ion has a significant anomalous signal for a given X-ray wavelength may be valuable reagents for phasing during structure determination. PMID:22562242

  18. End-to-end communication test on variable length packet structures utilizing AOS testbed

    NASA Technical Reports Server (NTRS)

    Miller, Warner H.; Sank, V.; Fong, Wai; Miko, J.; Powers, M.; Folk, John; Conaway, B.; Michael, K.; Yeh, Pen-Shu

    1994-01-01

    This paper describes a communication test, which successfully demonstrated the transfer of losslessly compressed images in an end-to-end system. These compressed images were first formatted into variable length Consultative Committee for Space Data Systems (CCSDS) packets in the Advanced Orbiting System Testbed (AOST). The CCSDS data Structures were transferred from the AOST to the Radio Frequency Simulations Operations Center (RFSOC), via a fiber optic link, where data was then transmitted through the Tracking and Data Relay Satellite System (TDRSS). The received data acquired at the White Sands Complex (WSC) was transferred back to the AOST where the data was captured and decompressed back to the original images. This paper describes the compression algorithm, the AOST configuration, key flight components, data formats, and the communication link characteristics and test results.

  19. Utilization of monolayer MoS2 in Bragg stacks and metamaterial structures as broadband absorbers

    NASA Astrophysics Data System (ADS)

    Mukherjee, Bablu; Simsek, Ergun

    2016-06-01

    We numerically study the possibility of using atomically thin transition metal dichalcogenides (TMDs) for applications requiring broadband absorption in the visible range of the electromagnetic spectrum. We demonstrate that when monolayer TMDs are positioned into a finite-period of multilayer Bragg stack geometry, they make broadband, wide-angle, almost polarization-independent absorbers. In our study, we consider molybdenum disulfide (MoS2) and silicon dioxide (SiO2) as semiconducting and dielectric thin film of alternate high- and low- index films, respectively. By optimizing the thickness of the SiO2 film, we find that monolayer MoS2 based Bragg stacks can absorb 94.7% of the incident energy in the visible (350-700 nm). Similar structures can be engineered to make perfect reflectors for saturable absorption applications. We also demonstrate that bandwidth of metamaterial absorbers can be expanded using monolayer TMDs.

  20. Limited Predictive Utility of Admissions Scores and Objective Structured Clinical Examinations for APPE Performance

    PubMed Central

    McLaughlin, Jacqueline E.; Khanova, Julia; Scolaro, Kelly; Rodgers, Philip T.

    2015-01-01

    Objective. To examine the relationship between admissions, objective structured clinical examination (OSCE), and advanced pharmacy practice experience (APPE) scores. Methods. Admissions, OSCE, and APPE scores were collected for students who graduated from the doctor of pharmacy (PharmD) program in spring of 2012 and spring of 2013 (n=289). Pearson correlation was used to examine relationships between variables, and independent t test was used to compare mean scores between groups. Results. All relationships among admissions data (undergraduate grade point average, composite PCAT scores, and interview scores) and OSCE and APPE scores were weak, with the strongest association found between the final OSCE and ambulatory care APPEs. Students with low scores on the final OSCE performed lower than others on the acute care, ambulatory care, and community APPEs. Conclusion. This study highlights the complexities of assessing student development of noncognitive professional skills over the course of a curriculum. PMID:26430271

  1. Ert Applied to the Characterization of Subsidence in Mexico City: Ancient Structures Affecting Urban Utilities

    NASA Astrophysics Data System (ADS)

    Arango, C.; Chavez, R. E.; Cifuentes-Nava, G.; Hernández-Quintero, E.

    2013-05-01

    The problem of subsidence in Mexico City is basically due to the rapid extraction of groundwater for water supply in addition to the geological conditions. The most typical manifestations of the phenomena are presented as cracks and fractures due to compaction of ancient lake clayish sediments. This phenomenon has caused major affectations to city infrastructure because of the differential subsidence. Fractured buildings, sinkholes, among others manifestations, are potentially sources of collapses, which exposes the population to a serious risk. A small portion of Iztacalco County is being affected by this problem, specifically, in a crossroad formed by two important avenues: La Viga and Plutarco Elias Calles, where the area apparently increases its topographical level. The Electrical Resistivity Tomography technique was selected in order to obtain a resistivity image of the subsoil, which allows identify the main features associated to the terrain uprising. Three (ERT) profiles 200 m, were deployed on the mentioned crossroad in order to characterize the subsurface structures affecting the topographical level of the avenues. A big resistivity anomaly (~ 1000 ohm-m) could be observed towards the central part of the crossroad, coinciding with the major lifting level on surface. This feature appears at 15 m deep in all the profiles and depicts an approximate extension of 100 m in the E-W direction and 60 m in N-S axis. On the other hand, the surrounding material seems to correspond to a higher-saturated environment (lacustrine sediments <10 ohm-m). Shallow anomalies were also detected related to urban artifacts (pipes, sewers, etcetera). The apparently terrain uprising can be associated to a differential subsidence. However, the mentioned avenues were ancient water channels since pre-Hispanic times, where the caudal was enough to allow small steam boating at late nineteenth century. These waterways served as main routes for the exchange of goods during colonial times

  2. Sensor Array Devices Utilizing Nano-structured Metal-oxides for Hazardous Gas Detection

    NASA Astrophysics Data System (ADS)

    Andio, Mark A.

    Methane and carbon monoxide are two hazardous gases which require continuous monitoring by gas sensors in underground coal mines for explosion prevention and toxicity, respectively. This work explored implementing miniaturized gas sensors in this area to simultaneously detect both gases for benefits of increased portability and reduced power consumption of the chemiresistive gas sensor device. The focus of this research was to understand how the particle size, morphology, and microstructure of the metaloxide film affected the gas sensor performance to the two gases of interest on miniaturized gas sensor devices in the form of microhotplate platforms. This was done through three main research studies. The first was conducted by growing SnO2 nanowires from SnO 2 particles using an Au-catalyst. Growth conditions including temperature, time, and oxygen partial pressure were explored to determine the formation aspects of the SnO2 nanowires. Gas sensor studies were completed that provided evidence that the SnO2 nanowires increased detection to a fixed concentration of carbon monoxide compared to SnO2 particles without nano-structure formation. A second research study was performed to compare the gas sensor performance of SnO2 nanoparticles, hierarchical particles, and micron-size particles. The nanoparticles were developed into an ink and deposited via ink-jet printing on the microhotplate substrates to control the microstructure of the metal-oxide film. By preventing agglomeration of the nanoparticle film, the SnO2 nanoparticles displayed similar gas sensor performance to methane and carbon monoxide as the hierarchical particles. Both nano-structures had much higher gas sensor response than the micron-size particles which confirms the surface area of the metal-oxide film is critical for reaction of the analyte gas at the surface. The last research study presented in the dissertation describes an oxide nanoparticle array developed for detecting methane and carbon

  3. The structure of myostatin:follistatin 288: insights into receptor utilization and heparin binding

    SciTech Connect

    Cash, Jennifer N.; Rejon, Carlis A.; McPherron, Alexandra C.; Bernard, Daniel J.; Thompson, Thomas B.

    2009-09-29

    Myostatin is a member of the transforming growth factor-{beta} (TGF-{beta}) family and a strong negative regulator of muscle growth. Here, we present the crystal structure of myostatin in complex with the antagonist follistatin 288 (Fst288). We find that the prehelix region of myostatin very closely resembles that of TGF-{beta} class members and that this region alone can be swapped into activin A to confer signalling through the non-canonical type I receptor Alk5. Furthermore, the N-terminal domain of Fst288 undergoes conformational rearrangements to bind myostatin and likely acts as a site of specificity for the antagonist. In addition, a unique continuous electropositive surface is created when myostatin binds Fst288, which significantly increases the affinity for heparin. This translates into stronger interactions with the cell surface and enhanced myostatin degradation in the presence of either Fst288 or Fst315. Overall, we have identified several characteristics unique to myostatin that will be paramount to the rational design of myostatin inhibitors that could be used in the treatment of muscle-wasting disorders.

  4. Utilization of quantitative structure-activity relationships (QSARs) in risk assessment: Alkylphenols

    SciTech Connect

    Beck, B.D.; Toole, A.P.; Callahan, B.G.; Siddhanti, S.K. )

    1991-12-01

    Alkylphenols are a class of environmentally pervasive compounds, found both in natural (e.g., crude oils) and in anthropogenic (e.g., wood tar, coal gasification waste) materials. Despite the frequent environmental occurrence of these chemicals, there is a limited toxicity database on alkylphenols. The authors have therefore developed a 'toxicity equivalence approach' for alkylphenols which is based on their ability to inhibit, in a specific manner, the enzyme cyclooxygenase. Enzyme-inhibiting ability for individual alkylphenols can be estimated based on the quantitative structure-activity relationship developed by Dewhirst (1980) and is a function of the free hydroxyl group, electron-donating ring substituents, and hydrophobic aromatic ring substituents. The authors evaluated the toxicological significance of cyclooxygenase inhibition by comparison of the inhibitory capacity of alkylphenols with the inhibitory capacity of acetylsalicylic acid, or aspirin, a compound whose low-level effects are due to cyclooxygenase inhibition. Since nearly complete absorption for alkylphenols and aspirin is predicted, based on estimates of hydrophobicity and fraction of charged molecules at gastrointestinal pHs, risks from alkylphenols can be expressed directly in terms of 'milligram aspirin equivalence,' without correction for absorption differences. They recommend this method for assessing risks of mixtures of alkylphenols, especially for those compounds with no chronic toxicity data.38 references.

  5. Structural Determinants in Family Planning Service Utilization in Ethiopia: EDHS 2011 Analysis

    PubMed Central

    Gizachew Balew, Jembere; Cho, Yongtae; Tammy Kim, Clara; Ko, Woorim

    2015-01-01

    Family planning coverage has improved in Ethiopia in the last decade, though fertility is still about 5.8 in the rural setup. In this paper, the major structural determinants of family planning service were analyzed using a multilevel model from 8906 individual women observation in the 2011 EDHS data. The results show that there is a big variation in family planning use both at the individual and between group levels. More than 39% of the variation in FP use is explained by contextual cluster level differences. Most of the socioeconomic predictors; respondent's education, ethnicity, and partners' education as well as employment status and urbanization were found to be significant factors that affect FP use. Similarly health extension visit and media access were found to be strong factors that affect FP service at both individual and cluster levels. This evidence concludes that addressing these contextual factors is very crucial to strengthen FP use and fertility reduction in the nation, beyond individual behavioral changes. PMID:26783520

  6. How funding structures for HIV/AIDS research shape outputs and utilization: a Swiss case study

    PubMed Central

    2011-01-01

    Background Research policy in the field of HIV has changed substantially in recent decades in Switzerland. Until 2004, social science research on HIV/AIDS was funded by specialized funding agencies. After 2004, funding of such research was “normalized” and integrated into the Swiss National Science Foundation as the main funding agency for scientific research in Switzerland. This paper offers a longitudinal analysis of the relationship between the changing nature of funding structures on the one hand and the production and communication of policy-relevant scientific knowledge in the field of HIV on the other hand. Methods The analysis relies on an inventory of all social sciences research projects on HIV in Switzerland that were funded between 1987 and 2010, including topics covered and disciplines involved, as well as financial data. In addition, in-depth interviews were conducted with 18 stakeholders. Results The analysis highlights that the pre-2004 funding policy ensured good coverage of important social science research themes. Specific incentives and explicit promotion of social science research related to HIV gave rise to a multidisciplinary, integrative and health-oriented approach. The abolition of a specific funding policy in 2004 was paralleled by a drastic reduction in the number of social science research projects submitted for funding, and a decline of public money dedicated to such research. Although the public administration in charge of HIV policy still acknowledges the relevance of findings from social sciences for the development of prevention, treatment and care, HIV-related social science research does not flourish under current funding conditions. Conclusions The Swiss experience sheds light on the difficulties of sustaining social science research and multidisciplinary approaches related to HIV without specialized funding agencies. Future funding policy might not necessarily require specialized agencies, but should better take into

  7. Quantum-dot blue light emitting diodes utilizing organic/inorganic hybrid structures

    NASA Astrophysics Data System (ADS)

    Wu, Feifei; Hu, Lian; Zhang, Bingpo; Li, Ruifeng; Wu, Huizhen

    2015-02-01

    We report blue color quantum-dot light-emitting diodes (QDLEDs) using an organic-inorganic hybrid structure and CdZnS-ZnS core-shell quantum-dot emitters. In the device organic ploy(3,4-ethylenedioxythiophene):ploy(styrene sulfonate) (PEDOT:PSS) and NN‧-bis(3-methylphenyl)-NN‧-bis(phenyl)-99-spiro-bifluorene (TPD) thin films are respectively used as the hole-injection layer (HIL) and the hole-transporting layer (HTL), and an inorganic ZnSnO thin film is used as the electron-transporting layer (ETL). In the blue QDLEDs, the function of the TPD-HTL is explored and it is found that the device employing a TPD-HTL exhibits much better optical characteristics compared with that having an identical device layout but without the TPD-HTL. The TPD HTL acts as a transition layer and offers a ladder for the injected holes from PEDOT:PSS to the QDs, leading to an more efficient hole injection. It is further found that the intensity ratio between surface-state emission (SSE) and band-edge emission (BEE) (RS/B) of the two devices shows significant difference at high bias voltages. The SSE becomes more prominent at higher bias voltage in the QDLEDs due to the imbalance injection of holes and electrons. The injected holes firstly encounter the excessive electrons accumulated at the surface of the charged QDs, thus the probability of hole-electron recombination at the QDs surface is greatly enhanced at high bias voltages.

  8. Development of Antiwear Shim Inserts Utilizing Segment-Structured DLC Coatings

    NASA Astrophysics Data System (ADS)

    Takashima, Mai; Kuroda, Tsuyoshi; Saito, Masanori; Ohtake, Naoto; Matsuo, Makoto; Iwamoto, Yoshinao

    Wear and fretting fatigue are important technological problems in automotive, railway and aerospace fields. The purpose of this study is to find a method of reducing the wear of cast-iron (FCD)/aluminum components, which are often applied to automotives, and thus extend their lifetime. First, a stainless-steel (SUS) shim was designed, which can be inserted between an FCD plate and an aluminum plate. Second, diamond-like carbon (DLC) coatings were applied to the shim inserts to prevent the FCD and aluminum plates from wear. Then, the tribological and fatigue characteristics of the shim were evaluated by a ball-on-disk (BoD) test and a bending fatigue test of up to 1×106 cycles. Each substrate was coated with DLC by Plasma-Based Ion Implantation and Deposition (PBII&D). A unique feature of our shim is that a segment-structured DLC film (S-DLC) is employed as well as a continuous DLC (C-DLC) film. The effect of the DLC coating on reducing the damage to the Al plate was apparent, because the surface roughness of the Al plate abraded with the DLC-coated shim was significantly smaller than that abraded directly with the FCD plate. Moreover, the average damage fraction to the C-DLC coating is approximately 20-fold larger than that to the S-DLC coating. The C-DLC film suffers severe damage near the bolt hole, whereas the S-DLC film suffered almost no damage even after 1×106 bending cycles. In conclusion, an S-DLC-coated SUS shim has a marked effect on reducing the wear of Al/FCD components and improving their lifetime.

  9. Full equations utilities (FEQUTL) model for the approximation of hydraulic characteristics of open channels and control structures during unsteady flow

    USGS Publications Warehouse

    Franz, Delbert D.; Melching, Charles S.

    1997-01-01

    The Full EQuations UTiLities (FEQUTL) model is a computer program for computation of tables that list the hydraulic characteristics of open channels and control structures as a function of upstream and downstream depths; these tables facilitate the simulation of unsteady flow in a stream system with the Full Equations (FEQ) model. Simulation of unsteady flow requires many iterations for each time period computed. Thus, computation of hydraulic characteristics during the simulations is impractical, and preparation of function tables and application of table look-up procedures facilitates simulation of unsteady flow. Three general types of function tables are computed: one-dimensional tables that relate hydraulic characteristics to upstream flow depth, two-dimensional tables that relate flow through control structures to upstream and downstream flow depth, and three-dimensional tables that relate flow through gated structures to upstream and downstream flow depth and gate setting. For open-channel reaches, six types of one-dimensional function tables contain different combinations of the top width of flow, area, first moment of area with respect to the water surface, conveyance, flux coefficients, and correction coefficients for channel curvilinearity. For hydraulic control structures, one type of one-dimensional function table contains relations between flow and upstream depth, and two types of two-dimensional function tables contain relations among flow and upstream and downstream flow depths. For hydraulic control structures with gates, a three-dimensional function table lists the system of two-dimensional tables that contain the relations among flow and upstream and downstream flow depths that correspond to different gate openings. Hydraulic control structures for which function tables containing flow relations are prepared in FEQUTL include expansions, contractions, bridges, culverts, embankments, weirs, closed conduits (circular, rectangular, and pipe

  10. Utilizing Changes in Repeating Earthquakes to Monitor Evolving Processes and Structure Before and During Volcanic Eruptions

    NASA Astrophysics Data System (ADS)

    Hotovec-Ellis, Alicia

    Repeating earthquakes are two or more earthquakes that share the same source location and source mechanism, which results in the earthquakes having highly similar waveforms when recorded at a seismic instrument. Repeating earthquakes have been observed in a wide variety of environments: from fault systems (such as the San Andreas and Cascadia subduction zone), to hydrothermal areas and volcanoes. Volcano seismologists are particularly concerned with repeating earthquakes, as they have been observed at volcanoes along the entire range of eruptive style and are often a prominent feature of eruption seismicity. The behavior of repeating earthquakes sometimes changes with time, which possibly reflects subtle changes in the mechanism creating the earthquakes. In Chapter 1, we document an example of repeating earthquakes during the 2009 eruption of Redoubt volcano that became increasingly frequent with time, until they blended into harmonic tremor prior to several explosions. We interpreted the source of the earthquakes as stick-slip on a fault near the conduit that slipped increasingly often as the explosion neared in response to the build-up of pressure in the system. The waveforms of repeating earthquakes may also change, even if the behavior does not. We can quantify changes in waveform using the technique of coda wave interferometry to differentiate between changes in source and medium. In Chapters 2 and 3, we document subtle changes in the coda of repeating earthquakes related to small changes in the near-surface velocity structure at Mount St. Helens before and during its eruption in 2004. Velocity changes have been observed prior to several volcanic eruptions, are thought to occur in response to volumetric strain and the opening or closing of cracks in the subsurface. We compared continuous records of velocity change against other geophysical data, and found that velocities at Mount St. Helens change in response to snow loading, fluid saturation, shaking from

  11. Mott metal-insulator transition induced by utilizing a glasslike structural ordering in low-dimensional molecular conductors

    NASA Astrophysics Data System (ADS)

    Hartmann, Benedikt; Müller, Jens; Sasaki, Takahiko

    2014-11-01

    We utilize a glasslike structural transition in order to induce a Mott metal-insulator transition in the quasi-two-dimensional organic charge-transfer salt κ -(BEDT-TTF)2Cu [N (CN)2Br ]. In this material, the terminal ethylene groups of the BEDT-TTF molecules can adopt two different structural orientations within the crystal structure, namely eclipsed (E) and staggered (S) with the relative orientation of the outer C-C bonds being parallel and canted, respectively. These two conformations are thermally disordered at room temperature and undergo a glasslike ordering transition at Tg˜75 K. When cooling through Tg, a small fraction that depends on the cooling rate remains frozen in the S configuration, which is of slightly higher energy, corresponding to a controllable degree of structural disorder. We demonstrate that, when thermally coupled to a low-temperature heat bath, a pulsed heating current through the sample causes a very fast relaxation with cooling rates at Tg of the order of several 1000 K /min . The freezing of the structural degrees of freedom causes a decrease of the electronic bandwidth W with increasing cooling rate, and hence a Mott metal-insulator transition as the system crosses the critical ratio (W/U ) c of bandwidth to on-site Coulomb repulsion U . Due to the glassy character of the transition, the effect is persistent below Tg and can be reversibly repeated by melting the frozen configuration upon warming above Tg. Both by exploiting the characteristics of slowly changing relaxation times close to this temperature and by controlling the heating power, the materials can be fine-tuned across the Mott transition. A simple model allows for an estimate of the energy difference between the E and S state as well as the accompanying degree of frozen disorder in the population of the two orientations.

  12. Pubic Bone Injuries after First Childbirth: Utility of MR in detection and differential diagnosis of structural injury

    PubMed Central

    Brandon, Catherine; Jacobson, Jon A.; Low, Lisa Kane; Park, Lee; DeLancey, John; Miller, Janis

    2013-01-01

    Objective Evaluate utility of MR in diagnosing structural injury in primiparous women with pelvic floor injury risks. Methods Observational study of 77 women with 3T MR imaging after delivery. Women (n=45) were operationally defined as High Risk for levator ani muscle tears (2nd stage labor> 150 minutes, anal sphincter tear, forceps, age> 35, birth weight > 4000 grams) or Low Risk (n=32): vaginally delivered without these risk factors (n=12); delivered by cesarean after 2nd stage labor >150 minutes (n=14), and cesarean without labor (n=6). All women were imaged using MR fluid sensitive sequences. Two musculoskeletal radiologists reviewed images for bone marrow edema, fracture, pubic symphysis measurements, and levator ani tear. Results MR imaging showed pubic bone fractures in 38% of women at High Risk and 13% of at Low Risk for pelvic floor injury (χ2(3)= 9.27, p=0.03). Levator ani muscle tears were present in 44% of the High Risk and 9% of Low Risk women (X2(3)=11.57, p=0.010). Bone marrow edema in the pubic bones was present in 61% of women studied across delivery categories. Complex patterns of injury included combinations of bone marrow edema, fractures, levator ani tears and pubic symphysis injuries. No MR documented injuries were present in 18% of women at High Risk and 44% at Low Risk (χ2(1)=6.2, p=.013). Conclusions Criteria identifying primiparous women at risk for pelvic floor injury can predict increased risk of bone and soft tissues changes at the pubic symphysis. Fluid sensitive MR imaging has utility for differential diagnosis of structural injury in postpartum women. PMID:21728205

  13. Simultaneous precision positioning and vibration suppression of an intelligent composite satellite structure utilizing piezoelectric sensors and actuators

    NASA Astrophysics Data System (ADS)

    Doherty, Kathleen Marie

    Adaptive or intelligent structures which have the capability for sensing and responding to their environment promise a novel approach to satisfying the stringent performance requirements of future space missions. This research effort focuses on the development of a smart thruster mount truss structure with precision positioning and active vibration suppression capability for use in a space satellite. The smart thruster mount would utilize piezoelectric sensors and actuators for precision positioning to provide fine tuning of position tolerance for thruster alignment. The same structure may be used for suppressing the vibration that resonates throughout the spacecraft during thruster firing. This vibration renders sensitive optical or measurement equipment non-operational until the disturbance has dissipated. This smart system approach would greatly enhance mission performance by fine tuning attitude control, potentially eliminating the nonoperational period as well as minimizing fuel consumption utilized for position correction. The configuration of the smart thruster mount truss system is that of a modified Stewart platform. Precision positioning of the truss structure is achieved using active members which extend or contract to tilt the upper platform where the thruster is mounted. An inverse kinematic analysis of a modified Stewart platform has been developed and is used to determine the required axial displacement of the active struts for the desired angular tilt of the smart platform. Experimental data is used to verify the precision positioning capabilities of the active struts. This information demonstrates the ability of the active strut to tilt the top of the smart platform by the required angular displacement. Analytical verification of the vibration suppression capabilities of the active struts in the smart composite platform using finite element analysis is presented. A model of an active strut with surface mounted sensors/actuators was used to develop

  14. Evaluation and Reduction of Machine Difference in Press Working with Utilization of Dedicated Die Support Structure and Numerical Methodologies

    NASA Astrophysics Data System (ADS)

    Ohashi, Takahiro

    2011-05-01

    In this study, support structures of a die for press working are discussed to solve the machine difference problems amongst presses. The developed multi-point die support structures are not only utilized for adjusting elastic deformation of a die, but also for in-process sensing of the behavior of a die. The structures have multiple support cells between a die and the slide of a press machine. The cell, known as `a support unit,' has the strain gauges attached on its side, and works in both ways as a kind of spring and a load and displacement sensor. The cell contacts on the die with a ball-contact, therefore it transmits only the vertical force at each support point. The isolation of a momentum and horizontal load at each support point contributes for a simple numerical model; it helps us to know the practical boundary condition at the points under an actual production. In addition, the momentum and horizontal forces at the points are useless for press working; the isolation of these forces contributes to reduce a jolt and related machine differences. The horizontal distribution of support units is changed to reduce elastic deformation of a die; it contributes to reduce a jolt, alignment errors of a die and geometrical errors of a product. The validity of those adjustments are confirmed with evaluating a product shape of a deep drawing and measuring jolts between upper and lower stamping dies. Furthermore, die deformation in a process is analyzed with using elastic FE analysis with actual bearing loads compiled from each support unit.

  15. An exploration of an alternative rate structure as a means of integrating equity and efficiency in a municipally owned natural gas distribution utility

    SciTech Connect

    Lynch, D.A.

    1989-01-01

    After two decades of a somewhat golden age for gas utilities and regulators, the 1970's saw a changing energy market characterized by curtailments and allocations in the natural gas industry. The Natural Gas Policy Act of 1978 provided incentives for new supplies but at increased prices. During a period of rapidly calculating natural gas prices (1979-1984), municipal owned public utility operators were criticized for not meeting the needs of the poor and other deprived members of society. The thesis of this paper is that this criticism of operators of municipal owned natural gas utilities stemmed from the observer conceiving of the utility as a social agency of government. This paper investigates the background of the problem and public utilities' obligations because of their status as regulated monopolies. The municipal owned natural gas utility's responsibility in meeting the social functions of government are considered. This paper argues that such a utility should be viewed as a business not a societal agency. Use of a utility's rate structure for satisfying the dictates of a system of distributive justice is investigated. The attempts made by state and local governments (moratoriums on delinquent shutoffs, lifeline rates, etc.) have been ineffective and counter productive. The utility's duty to offer service to all who request it; without discrimination among people similarly situated; to the limit of its capacity is considered with consumers duty to pay just bills. Arguments show that the rate structure, not quantity delivered, is the crucial factor in assuring distributive justice. Pricing is viewed from a philosophical perspective also an economic perspective. The only need identified for equity and economic efficiency is in rate structures.

  16. New Insight into the Transcarbamylase Family: The Structure of Putrescine Transcarbamylase, a Key Catalyst for Fermentative Utilization of Agmatine

    PubMed Central

    Polo, Luis Mariano; Gil-Ortiz, Fernando; Cantín, Angel; Rubio, Vicente

    2012-01-01

    Transcarbamylases reversibly transfer a carbamyl group from carbamylphosphate (CP) to an amine. Although aspartate transcarbamylase and ornithine transcarbamylase (OTC) are well characterized, little was known about putrescine transcarbamylase (PTC), the enzyme that generates CP for ATP production in the fermentative catabolism of agmatine. We demonstrate that PTC (from Enterococcus faecalis), in addition to using putrescine, can utilize L-ornithine as a poor substrate. Crystal structures at 2.5 Å and 2.0 Å resolutions of PTC bound to its respective bisubstrate analog inhibitors for putrescine and ornithine use, N-(phosphonoacetyl)-putrescine and δ-N-(phosphonoacetyl)-L-ornithine, shed light on PTC preference for putrescine. Except for a highly prominent C-terminal helix that projects away and embraces an adjacent subunit, PTC closely resembles OTCs, suggesting recent divergence of the two enzymes. Since differences between the respective 230 and SMG loops of PTC and OTC appeared to account for the differential preference of these enzymes for putrescine and ornithine, we engineered the 230-loop of PTC to make it to resemble the SMG loop of OTCs, increasing the activity with ornithine and greatly decreasing the activity with putrescine. We also examined the role of the C-terminal helix that appears a constant and exclusive PTC trait. The enzyme lacking this helix remained active but the PTC trimer stability appeared decreased, since some of the enzyme eluted as monomers from a gel filtration column. In addition, truncated PTC tended to aggregate to hexamers, as shown both chromatographically and by X-ray crystallography. Therefore, the extra C-terminal helix plays a dual role: it stabilizes the PTC trimer and, by shielding helix 1 of an adjacent subunit, it prevents the supratrimeric oligomerizations of obscure significance observed with some OTCs. Guided by the structural data we identify signature traits that permit easy and unambiguous annotation of PTC

  17. Co thickness dependence of structural and magnetic properties in spin quantum cross devices utilizing stray magnetic fields

    SciTech Connect

    Kaiju, H. Kasa, H.; Mori, S.; Misawa, T.; Abe, T.; Nishii, J.; Komine, T.

    2015-05-07

    We investigate the Co thickness dependence of the structural and magnetic properties of Co thin-film electrodes sandwiched between borate glasses in spin quantum cross (SQC) devices that utilize stray magnetic fields. We also calculate the Co thickness dependence of the stray field between the two edges of Co thin-film electrodes in SQC devices using micromagnetic simulation. The surface roughness of Co thin films with a thickness of less than 20 nm on borate glasses is shown to be as small as 0.18 nm, at the same scanning scale as the Co film thickness, and the squareness of the hysteresis loop is shown to be as large as 0.96–1.0. As a result of the establishment of polishing techniques for Co thin-film electrodes sandwiched between borate glasses, we successfully demonstrate the formation of smooth Co edges and the generation of stray magnetic fields from Co edges. Theoretical calculation reveals that a strong stray field beyond 6 kOe is generated when the Co thickness is greater than 10 nm at a junction gap distance of 5 nm. From these experimental and calculation results, it can be concluded that SQC devices with a Co thickness of 10–20 nm can be expected to function as spin-filter devices.

  18. Energy alignment and trap states in dye-doped tris-8-(hydroxyquinoline) aluminum light-emitting devices

    NASA Astrophysics Data System (ADS)

    Forsythe, Eric W.; Morton, David C.; Le, Quoc T.; Yan, Li; Nuesch, F.; Tang, Ching W.; Gao, Yongli

    1999-05-01

    Thermally stimulated luminescence has used to directly measure the trap states in intrinsic Alq3 and Alq3 doped with coumarin 6. For Alq3 doped with coumarin 6, we observe an increase in the trap energy from 0.25eV for undoped Alq3 to 0.32eV for doping concentrations as high as 2 percent. The origin of these trap states may be related to the relative energy level alignment between the Alq3 host and coumarin dopant. Using UV photoemission spectroscopy, we have measured the solid state energy alignment of the highest occupied molecular orbitals between Alq3 and coumarin 6. Finally, we report I-V curves for single layer devices as a function of doping with Al/LiF top and bottom contacts. The charge transport shows the trap states induced in the Alq3 films due to the presence of the coumarin 6 molecules decrease the carrier mobility and increase the energetic disorder. These results can be directly observed from the measured I-V curves.

  19. Understanding the role of electron and hole trions on current transport in aluminium tris(8-hydroxyquinoline) using organic magnetoresistance

    SciTech Connect

    Zhang, Sijie; Gillin, W. P.; Willis, M.; Gotto, R.; Roy, K. A.; Kreouzis, T.; Rolfe, N. J.

    2014-01-27

    The change in current through an organic light emitting diode (OLED) when it is placed in a magnetic field has been dubbed organic magnetoresistance and provides a means to understand the spin interactions that are occurring in working devices. Whilst there are a wide range of interactions that have been proposed to be the cause of the measured effects, there is still a need to identify their individual roles and in particular how they respond to an applied magnetic field. In this work, we investigate the effect of changing the balance of electron and hole injection in a simple aluminium tris(8-hydroxyqinoline) based OLED and demonstrate that the triplet polaron interaction appears to be much stronger for electrons than for holes in this material.

  20. Investigations into the bovine serum albumin binding and fluorescence properties of Tb (III) complex of a novel 8-hydroxyquinoline ligand

    NASA Astrophysics Data System (ADS)

    Zhao, Mingming; Tang, Ruiren; Xu, Shuai

    2015-01-01

    A novel ligand, 2-methyl-6-(8-quinolinyl)-dicarboxylate pyridine (L), and its corresponding Tb (III) complex, Na4Tb(L)2Cl4·3H2O, were successfully prepared and characterized. The luminescence spectra showed that the ligand L was an efficient sensitizer for Tb (III) luminescence. The interaction of the complex with bovine serum albumin (BSA) was investigated through fluorescence spectroscopy under physiological conditions. The Stern-Volmer analysis indicated that the fluorescence quenching was resulted from static mechanism. The binding sites (n) approximated 1.0 and this meant that interaction of Na4Tb(L)2Cl4·3H2O with BSA had single binding site. The results showed van der Waals interactions and hydrogen bonds played major roles in the binding reaction. Furthermore, circular dichroism (CD) spectra indicated that the conformation of BSA was changed.

  1. A chelating ion exchanger for gallium recovery from alkaline solution using 5-palmitoyl-8-hydroxyquinoline immobilized on a nonpolar adsorbent

    SciTech Connect

    Filik, H.; Apak, R.

    1998-06-01

    The recently developed method of gallium recovery from alkaline solution by alkanoyl oxine/chloroform extraction has been improved by immobilizing palmitoyl oxine on hydrophobic macroporous styrene-divinylbenzene copolymer Amberlite XAD-2 and passing the GA-containing alkaline solution of pH 13.5 through the synthesized resin column. The developed column showed reasonable efficiency after successive passages, and the selectivity of Ga over Al was very high, suggesting the utilizibility of the method in Ga recovery from the basic aluminate liquor of the Bayer process. The Ga capacity of the oxine-based resin was 3.94 {micro}mol/g. Two mg Ga retained on 10 g resin could be eluted with 25 mL of 2 N HCl at a throughput rate of 2 mL/min. The developed process has prospective use in Ga separation from Al in a strongly alkaline solution.

  2. Microbial resource utilization traits and trade-offs: implications for community structure, functioning, and biogeochemical impacts at present and in the future

    PubMed Central

    Litchman, Elena; Edwards, Kyle F.; Klausmeier, Christopher A.

    2015-01-01

    Trait-based approaches provide a mechanistic framework to understand and predict the structure and functioning of microbial communities. Resource utilization traits and trade-offs are among key microbial traits that describe population dynamics and competition among microbes. Several important trade-offs have been identified for prokaryotic and eukaryotic microbial taxa that define contrasting ecological strategies and contribute to species coexistence and diversity. The shape, dimensionality, and hierarchy of trade-offs may determine coexistence patterns and need to be better characterized. Laboratory measured resource utilization traits can be used to explain temporal and spatial structure and dynamics of natural microbial communities and predict biogeochemical impacts. Global environmental change can alter microbial community composition through altering resource utilization by different microbes and, consequently, may modify biogeochemical impacts of microbes. PMID:25904900

  3. Structural and Functional Analysis of a Lytic Polysaccharide Monooxygenase Important for Efficient Utilization of Chitin in Cellvibrio japonicus.

    PubMed

    Forsberg, Zarah; Nelson, Cassandra E; Dalhus, Bjørn; Mekasha, Sophanit; Loose, Jennifer S M; Crouch, Lucy I; Røhr, Åsmund K; Gardner, Jeffrey G; Eijsink, Vincent G H; Vaaje-Kolstad, Gustav

    2016-04-01

    Cellvibrio japonicusis a Gram-negative soil bacterium that is primarily known for its ability to degrade plant cell wall polysaccharides through utilization of an extensive repertoire of carbohydrate-active enzymes. Several putative chitin-degrading enzymes are also found among these carbohydrate-active enzymes, such as chitinases, chitobiases, and lytic polysaccharide monooxygenases (LPMOs). In this study, we have characterized the chitin-active LPMO,CjLPMO10A, a tri-modular enzyme containing a catalytic family AA10 LPMO module, a family 5 chitin-binding module, and a C-terminal unclassified module of unknown function. Characterization of the latter module revealed tight and specific binding to chitin, thereby unraveling a new family of chitin-binding modules (classified as CBM73). X-ray crystallographic elucidation of theCjLPMO10A catalytic module revealed that the active site of the enzyme combines structural features previously only observed in either cellulose or chitin-active LPMO10s. Analysis of the copper-binding site by EPR showed a signal signature more similar to those observed for cellulose-cleaving LPMOs. The full-length LPMO shows no activity toward cellulose but is able to bind and cleave both α- and β-chitin. Removal of the chitin-binding modules reduced LPMO activity toward α-chitin compared with the full-length enzyme. Interestingly, the full-length enzyme and the individual catalytic LPMO module boosted the activity of an endochitinase equally well, also yielding similar amounts of oxidized products. Finally, gene deletion studies show thatCjLPMO10A is needed byC. japonicusto obtain efficient growth on both purified chitin and crab shell particles. PMID:26858252

  4. Lignin-based monomers: Utilization in high-performance polymers and the effects of their structures on polymer properties

    NASA Astrophysics Data System (ADS)

    Stanzione, Joseph F., III

    With the uncertainty of petroleum reserves and future crude oil prices, lignocellulosic biomass is becoming an increasingly valuable resource for the sustainable development of fuels, chemicals, and materials, including vinyl ester resins (VERs). Petroleum-based VERs are used to produce polymer composites for a wide variety of commercial applications. Although possessing relatively high moduli, strengths, and glass transition temperatures, commercial VERs typically contain high concentrations of a reactive diluent, such as styrene. However, these reactive diluents are often considered hazardous air pollutants (HAPs), volatile organic compounds (VOCs), and anticipated carcinogens. Moreover, bisphenol-A, which has gained considerable attention due to potential associated health-related issues, is utilized as a precursor in the synthesis of VERs. A green chemistry and engineering approach in the development of new VERs and renewable reactive diluents that are based on lignin is presented in this dissertation. Lignin, which is currently an abundant, renewable waste product of the paper and pulping industry, is primarily burned as a low value fuel. However, lignin has the potential to be a low cost feedstock in future lignocellulosic biorefineries that could yield highly valuable aromatic chemicals (lignin model compounds, LMCs) when strategically depolymerized. The incorporation of aromaticity in a resin's chemical structure is known to improve overall polymer composite performance and the high aromatic content found in lignin is ideal for novel resin development. Highlighted in this dissertation are three projects: (1) the synthesis and characterization of a lignin-based bio-oil resin/reactive diluent, (2) the use of functionalized LMCs as styrene replacements in VERs, and (3) the synthesis and characterization of a vanillin-based resin. Through the use of traditional and new polymer theory coupled with spectroscopic, thermal, and mechanical techniques, structure

  5. Influencing Self-Reported Health among Rural Low-Income Women through Health Care and Social Service Utilization: A Structural Equation Model

    ERIC Educational Resources Information Center

    Bice-Wigington, Tiffany; Huddleston-Casas, Catherine

    2012-01-01

    Using structural equation modeling, this study examined the mesosystemic processes among rural low-income women, and how these processes subsequently influenced self-reported health. Acknowledging the behavioral processes inherent in utilization of health care and formal social support services, this study moved beyond a behavioral focus by…

  6. The Incremental Utility of Behavioral Rating Scales and a Structured Diagnostic Interview in the Assessment of Attention-Deficit/Hyperactivity Disorder

    ERIC Educational Resources Information Center

    Vaughn, Aaron J.; Hoza, Betsy

    2013-01-01

    The current study examined the incremental utility of rating scales, a structured diagnostic interview, and multiple informants in a comprehensive assessment of attention-deficit/hyperactivity disorder (ADHD). The sample included 185 children with ADHD (M[subscript age] = 9.22, SD = 0.95) and 82 children without ADHD (M[subscript age] = 9.24, SD =…

  7. White organic light-emitting diodes based on tandem structures

    NASA Astrophysics Data System (ADS)

    Guo, Fawen; Ma, Dongge

    2005-10-01

    White organic light-emitting diodes made of two electroluminescent (EL) units connected by a charge generation layer were fabricated. Thus, with a tandem structure of indium tin oxide/N ,N'-di(naphthalene-1-yl)-N ,N'-diphenyl-benzidine (NPB)/9,10-bis-(β-naphthyl)-anthrene (ADN)/2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline (BCP)/tris(8-hydroxyquinoline) aluminum (Alq3)/BCP:Li/V2O5/NPB/Alq3:4-(dicyanomethylene)-2-t-butyle-6-(1,1,7,7-tetramethyljulolidyl-9-enyl)4H-pyran (DCJTB)/Alq3/LiF/Al, a stable white light with Commission Internationale De L'Eclairage chromaticity coordinates from (0.35, 0.32) at 18V to (0.36, 0.36) at 50V was generated. It was clearly seen that the EL spectra consist of red band at 600nm due to DCJTB, green band at 505nm due to Alq3, and blue band at 435nm due to ADN, and the current efficiency and brightness equal basically to the sum of the two EL units. As a result, the tandem devices showed white light emission with a maximum brightness of 10200cd /m2 at a bias of 40V and a maximum current efficiency of 10.7cd/A at a current density of 3.5mA/cm2.

  8. Utilizing a structural meta-ontology for family-based quality assurance of the BioPortal ontologies.

    PubMed

    Ochs, Christopher; He, Zhe; Zheng, Ling; Geller, James; Perl, Yehoshua; Hripcsak, George; Musen, Mark A

    2016-06-01

    An Abstraction Network is a compact summary of an ontology's structure and content. In previous research, we showed that Abstraction Networks support quality assurance (QA) of biomedical ontologies. The development of an Abstraction Network and its associated QA methodologies, however, is a labor-intensive process that previously was applicable only to one ontology at a time. To improve the efficiency of the Abstraction-Network-based QA methodology, we introduced a QA framework that uses uniform Abstraction Network derivation techniques and QA methodologies that are applicable to whole families of structurally similar ontologies. For the family-based framework to be successful, it is necessary to develop a method for classifying ontologies into structurally similar families. We now describe a structural meta-ontology that classifies ontologies according to certain structural features that are commonly used in the modeling of ontologies (e.g., object properties) and that are important for Abstraction Network derivation. Each class of the structural meta-ontology represents a family of ontologies with identical structural features, indicating which types of Abstraction Networks and QA methodologies are potentially applicable to all of the ontologies in the family. We derive a collection of 81 families, corresponding to classes of the structural meta-ontology, that enable a flexible, streamlined family-based QA methodology, offering multiple choices for classifying an ontology. The structure of 373 ontologies from the NCBO BioPortal is analyzed and each ontology is classified into multiple families modeled by the structural meta-ontology. PMID:26988001

  9. Labview utilities

    Energy Science and Technology Software Center (ESTSC)

    2011-09-30

    The software package provides several utilities written in LabView. These utilities don't form independent programs, but rather can be used as a library or controls in other labview programs. The utilities include several new controls (xcontrols), VIs for input and output routines, as well as other 'helper'-functions not provided in the standard LabView environment.

  10. Dynameomics: Data-driven methods and models for utilizing large-scale protein structure repositories for improving fragment-based loop prediction

    PubMed Central

    Rysavy, Steven J; Beck, David AC; Daggett, Valerie

    2014-01-01

    Protein function is intimately linked to protein structure and dynamics yet experimentally determined structures frequently omit regions within a protein due to indeterminate data, which is often due protein dynamics. We propose that atomistic molecular dynamics simulations provide a diverse sampling of biologically relevant structures for these missing segments (and beyond) to improve structural modeling and structure prediction. Here we make use of the Dynameomics data warehouse, which contains simulations of representatives of essentially all known protein folds. We developed novel computational methods to efficiently identify, rank and retrieve small peptide structures, or fragments, from this database. We also created a novel data model to analyze and compare large repositories of structural data, such as contained within the Protein Data Bank and the Dynameomics data warehouse. Our evaluation compares these structural repositories for improving loop predictions and analyzes the utility of our methods and models. Using a standard set of loop structures, containing 510 loops, 30 for each loop length from 4 to 20 residues, we find that the inclusion of Dynameomics structures in fragment-based methods improves the quality of the loop predictions without being dependent on sequence homology. Depending on loop length, ∼25–75% of the best predictions came from the Dynameomics set, resulting in lower main chain root-mean-square deviations for all fragment lengths using the combined fragment library. We also provide specific cases where Dynameomics fragments provide better predictions for NMR loop structures than fragments from crystal structures. Online access to these fragment libraries is available at http://www.dynameomics.org/fragments. PMID:25142412

  11. Small ruminant lentiviral Vif proteins commonly utilize cyclophilin A, an evolutionarily and structurally conserved protein, to degrade ovine and caprine APOBEC3 proteins.

    PubMed

    Yoshikawa, Rokusuke; Izumi, Taisuke; Nakano, Yusuke; Yamada, Eri; Moriwaki, Miyu; Misawa, Naoko; Ren, Fengrong; Kobayashi, Tomoko; Koyanagi, Yoshio; Sato, Kei

    2016-06-01

    Mammals have co-evolved with retroviruses, including lentiviruses, over a long period. Evidence supporting this contention is that viral infectivity factor (Vif) encoded by lentiviruses antagonizes the anti-viral action of cellular apolipoprotein B mRNA editing enzyme catalytic polypeptide-like 3 (APOBEC3) of the host. To orchestrate E3 ubiquitin ligase complex for APOBEC3 degradation, Vifs utilize mammalian proteins such as core-binding factor beta (CBFB; for primate lentiviruses) or cyclophilin A (CYPA; for Maedi-Visna virus [MVV]). However, the co-evolutionary relationship between lentiviral Vif and the mammalian proteins associated with Vif-mediated APOBEC3 degradation is poorly understood. Moreover, it is unclear whether Vif proteins of small ruminant lentiviruses (SRLVs), including MVV and caprine arthritis encephalitis virus (CAEV), commonly utilize CYPA to degrade the APOBEC3 of their hosts. In this study, molecular phylogenetic and protein homology modeling revealed that Vif co-factors are evolutionarily and structurally conserved. It was also found that not only MVV but also CAEV Vifs degrade APOBEC3 of both sheep and goats and that CAEV Vifs interact with CYPA. These findings suggest that lentiviral Vifs chose evolutionarily and structurally stable proteins as their partners (e.g., CBFB or CYPA) for APOBEC3 degradation and, particularly, that SRLV Vifs evolved to utilize CYPA as their co-factor in degradation of ovine and caprine APOBEC3. PMID:27193350

  12. Assessment of the utility of contact-based restraints in accelerating the prediction of protein structure using molecular dynamics simulations.

    PubMed

    Raval, Alpan; Piana, Stefano; Eastwood, Michael P; Shaw, David E

    2016-01-01

    Molecular dynamics (MD) simulation is a well-established tool for the computational study of protein structure and dynamics, but its application to the important problem of protein structure prediction remains challenging, in part because extremely long timescales can be required to reach the native structure. Here, we examine the extent to which the use of low-resolution information in the form of residue-residue contacts, which can often be inferred from bioinformatics or experimental studies, can accelerate the determination of protein structure in simulation. We incorporated sets of 62, 31, or 15 contact-based restraints in MD simulations of ubiquitin, a benchmark system known to fold to the native state on the millisecond timescale in unrestrained simulations. One-third of the restrained simulations folded to the native state within a few tens of microseconds-a speedup of over an order of magnitude compared with unrestrained simulations and a demonstration of the potential for limited amounts of structural information to accelerate structure determination. Almost all of the remaining ubiquitin simulations reached near-native conformations within a few tens of microseconds, but remained trapped there, apparently due to the restraints. We discuss potential methodological improvements that would facilitate escape from these near-native traps and allow more simulations to quickly reach the native state. Finally, using a target from the Critical Assessment of protein Structure Prediction (CASP) experiment, we show that distance restraints can improve simulation accuracy: In our simulations, restraints stabilized the native state of the protein, enabling a reasonable structural model to be inferred. PMID:26266489

  13. Biofunctional constituent isolated from Citrullus colocynthis fruits and structure-activity relationships of its analogues show acaricidal and insecticidal efficacy.

    PubMed

    Jeon, Ju-Hyun; Lee, Hoi-Seon

    2014-08-27

    The acaricidal and insecticidal potential of the active constituent isolated from Citrullus colocynthis fruits and its structurally related analogues was evaluated by performing leaf disk, contact toxicity, and fumigant toxicity bioassays against Tetranychus urticae, Sitophilus oryzae, and Sitophilus zeamais adults. The active constituent of C. colocynthis fruits was isolated by chromatographic techniques and was identified as 4-methylquinoline on the basis of spectroscopic analyses. To investigate the structure-activity relationships, 4-methylquinoline and its structural analogues were tested against mites and two insect pests. On the basis of the LC50 values, 7,8-benzoquinoline was the most effective against T. urticae. Quinoline, 8-hydroxyquinoline, 2-methylquinoline, 4-methylquinoline, 6-methylquinoline, 8-methylquinoline, and 7,8-benzoquinoline showed high insecticidal activities against S. oryzae and S. zeamais regardless of the application method. These results indicate that introduction of a functional group into the quinoline skeleton and changing the position of the group have an important influence on the acaricidal and insecticidal activities. Furthermore, 4-methylquinoline isolated from C. colocynthis fruits, along with its structural analogues, could be effective natural pesticides for managing spider mites and stored grain weevils. PMID:25110971

  14. Structural and spectroscopic characterizations of tetra-nuclear niobium(V) complexes of quinolinol derivatives

    NASA Astrophysics Data System (ADS)

    Amini, Mostafa M.; Fazaeli, Yousef; Mohammadnezhad, Gholamhossein; Khavasi, Hamid Reza

    2015-06-01

    Reactions between niobium ethoxide and 8-hydroxy-2-methylquinoline or 5-chloro-8-hydroxyquinoline have been explored. Two new tetranuclear heteroleptic niobium complexes containing oxo, ethoxo, and quinolinate chelate rings have been synthesized and characterized by 1H, 13C and 93Nb NMR, UV-Vis, and FT-IR spectroscopies, and single-crystal X-ray diffraction. The molecular structures of the niobium complexes, [Nb4(μ-O)4(μ-OEt)2(ONC10H8)2(OEt)8] (I) and [Nb4(μ-O)4(μ-OEt)2(ONC9H5Cl)2(OEt)8] (II), are composed of a pair of edge-sharing bioctahedral moieties in which connected via two almost linear oxo-bridges, with a large difference in the NbO distances. Single-crystal structures showed both complexes are centrosymmetric and contain two distinct Nb centers, and results confirmed by observation of two niobium signals in the 93Nb NMR spectra of complexes.

  15. Structure-Property Relationships of Polymer Brushes in Restricted Geometries and their Utilization as Ultra-Low Lubricants

    SciTech Connect

    Kuhl, Tonya Lynn; Faller, Roland

    2015-09-28

    Though polymer films are widely used to modify or tailor the physical, chemical and mechanical properties of interfaces in both solid and liquid systems, the rational design of interface- or surface-active polymer modifiers has been hampered by a lack of information about the behavior and structure-property relationships of this class of molecules. This is especially true for systems in which the role of the polymer is to modify the interaction between two solid surfaces in intimate contact and under load, to cause them to be mechanically coupled (e.g. to promote adhesion and wetting) or to minimize their interaction (e.g. lubrication, colloidal stabilization, etc.). Detailed structural information on these systems has largely been precluded by the many difficulties and challenges associated with direct experimental measurements of polymer structure in these geometries. As a result, many practitioners have been forced to employ indirect measurements or rely wholly on theoretical modeling. This has resulted in an incomplete understanding of the structure-property relationships, which are relied upon for the rational design of improved polymer modifiers. Over the course of this current research program, we made direct measurements of the structure of polymers at the interface between two solid surfaces under confinement and elucidated the fundamental physics behind these phenomena using atomistic and coarse grained simulations. The research has potential to lead to new lubricants and wear reducing agents to improve efficiency.

  16. THE CONSTRUCTION COST ESTIMATE SYSTEM THAT UTILIZES TECHINICAL PROPOSALS IN THE IMPROVEMENT CONSTRUCTION OF THE RAILWAY STRUCTURES

    NASA Astrophysics Data System (ADS)

    Seki, Yutaka

    JR East has been made start as a new railway company in line with the reform policy of the Japan national railway in 1987. Along with it, JR have beam required the management emphasizing on the efficiency and quickness as a private enterprise. On the other hand, construction companies have remarkably made progress on the construction technology in recent years. Under the circumstance, we tried to establish the construction cost estimates of the railway improvements utilizing the technical proposals based on high technologies by innovative construction companies. In conclusion, we obtained a construction cost reduction and process speeded by the number of technical proposals and we also had acquired the effect of quality and efficiency in the construction cost estimates.

  17. Recommendations for utilizing and reporting population genetic analyses: the reproducibility of genetic clustering using the program STRUCTURE.

    PubMed

    Gilbert, Kimberly J; Andrew, Rose L; Bock, Dan G; Franklin, Michelle T; Kane, Nolan C; Moore, Jean-Sébastien; Moyers, Brook T; Renaut, Sébastien; Rennison, Diana J; Veen, Thor; Vines, Timothy H

    2012-10-01

    Reproducibility is the benchmark for results and conclusions drawn from scientific studies, but systematic studies on the reproducibility of scientific results are surprisingly rare. Moreover, many modern statistical methods make use of 'random walk' model fitting procedures, and these are inherently stochastic in their output. Does the combination of these statistical procedures and current standards of data archiving and method reporting permit the reproduction of the authors' results? To test this, we reanalysed data sets gathered from papers using the software package STRUCTURE to identify genetically similar clusters of individuals. We find that reproducing structure results can be difficult despite the straightforward requirements of the program. Our results indicate that 30% of analyses were unable to reproduce the same number of population clusters. To improve this, we make recommendations for future use of the software and for reporting STRUCTURE analyses and results in published works. PMID:22998190

  18. Data on publications, structural analyses, and queries used to build and utilize the AlloRep database.

    PubMed

    Sousa, Filipa L; Parente, Daniel J; Hessman, Jacob A; Chazelle, Allen; Teichmann, Sarah A; Swint-Kruse, Liskin

    2016-09-01

    The AlloRep database (www.AlloRep.org) (Sousa et al., 2016) [1] compiles extensive sequence, mutagenesis, and structural information for the LacI/GalR family of transcription regulators. Sequence alignments are presented for >3000 proteins in 45 paralog subfamilies and as a subsampled alignment of the whole family. Phenotypic and biochemical data on almost 6000 mutants have been compiled from an exhaustive search of the literature; citations for these data are included herein. These data include information about oligomerization state, stability, DNA binding and allosteric regulation. Protein structural data for 65 proteins are presented as easily-accessible, residue-contact networks. Finally, this article includes example queries to enable the use of the AlloRep database. See the related article, "AlloRep: a repository of sequence, structural and mutagenesis data for the LacI/GalR transcription regulators" (Sousa et al., 2016) [1]. PMID:27508249

  19. Utility of DNA taxonomy and barcoding for the inference of larval community structure in morphologically cryptic Chironomus (Diptera) species.

    PubMed

    Pfenninger, Markus; Nowak, Carsten; Kley, Christoph; Steinke, Dirk; Streit, Bruno

    2007-05-01

    Biodiversity studies require species level analyses for the accurate assessment of community structures. However, while specialized taxonomic knowledge is only rarely available for routine identifications, DNA taxonomy and DNA barcoding could provide the taxonomic basis for ecological inferences. In this study, we assessed the community structure of sediment dwelling, morphologically cryptic Chironomus larvae in the Rhine-valley plain/Germany, comparing larval type classification, cytotaxonomy, DNA taxonomy and barcoding. While larval type classification performed poorly, cytotaxonomy and DNA-based methods yielded comparable results: detrended correspondence analysis and permutation analyses indicated that the assemblages are not randomly but competitively structured. However, DNA taxonomy identified an additional species that could not be resolved by the traditional method. We argue that DNA-based identification methods such as DNA barcoding can be a valuable tool to increase accuracy, objectivity and comparability of the taxonomic assessment in biodiversity and community ecology studies. PMID:17444904

  20. A magnetic-piezoelectric smart material-structure utilizing magnetic force interaction to optimize the sensitivity of current sensing

    NASA Astrophysics Data System (ADS)

    Yeh, Po-Chen; Chung, Tien-Kan; Lai, Chen-Hung; Wang, Chieh-Min

    2016-01-01

    This paper presents a magnetic-piezoelectric smart material-structure using a novel magnetic-force-interaction approach to optimize the sensitivity of conventional piezoelectric current sensing technologies. The smart material-structure comprises a CuBe-alloy cantilever beam, a piezoelectric PZT sheet clamped to the fixed end of the beam, and an NdFeB permanent magnet mounted on the free end of the beam. When the smart material-structure is placed close to an AC conductor, the magnet on the beam of the smart structure experiences an alternating magnetic attractive and repulsive force produced by the conductor. Thus, the beam vibrates and subsequently generates a strain in the PZT sheet. The strain produces a voltage output because of the piezoelectric effect. The magnetic force interaction is specifically enhanced through the optimization approach (i.e., achieved by using SQUID and machining method to reorient the magnetization to different directions to maximize the magnetic force interaction). After optimizing, the beam's vibration amplitude is significantly enlarged and, consequently, the voltage output is substantially increased. The experimental results indicated that the smart material-structure optimized by the proposed approach produced a voltage output of 4.01 Vrms with a sensitivity of 501 m Vrms/A when it was placed close to a conductor with a current of 8 A at 60 Hz. The optimized voltage output and sensitivity of the proposed smart structure were approximately 316 % higher than those (1.27 Vrms with 159 m Vrms/A) of representative piezoelectric-based current sensing technologies presented in other studies. These improvements can significantly enable the development of more self-powered wireless current sensing applications in the future.

  1. Genetic diversity, population structure, conservation and utilization of Theobroma cacao L., genetic resources in the Dominican Republic

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Cacao (Theobroma cacao L.) is a significant agricultural commodity in the Dominican Republic, which ranks 11th in the world and number one in organic cacao exports. In an effort to identify propagation mistakes, and estimate genetic diversity and population structure in cacao germplasm accessions a...

  2. An Inverse Interpolation Method Utilizing In-Flight Strain Measurements for Determining Loads and Structural Response of Aerospace Vehicles

    NASA Technical Reports Server (NTRS)

    Shkarayev, S.; Krashantisa, R.; Tessler, A.

    2004-01-01

    An important and challenging technology aimed at the next generation of aerospace vehicles is that of structural health monitoring. The key problem is to determine accurately, reliably, and in real time the applied loads, stresses, and displacements experienced in flight, with such data establishing an information database for structural health monitoring. The present effort is aimed at developing a finite element-based methodology involving an inverse formulation that employs measured surface strains to recover the applied loads, stresses, and displacements in an aerospace vehicle in real time. The computational procedure uses a standard finite element model (i.e., "direct analysis") of a given airframe, with the subsequent application of the inverse interpolation approach. The inverse interpolation formulation is based on a parametric approximation of the loading and is further constructed through a least-squares minimization of calculated and measured strains. This procedure results in the governing system of linear algebraic equations, providing the unknown coefficients that accurately define the load approximation. Numerical simulations are carried out for problems involving various levels of structural approximation. These include plate-loading examples and an aircraft wing box. Accuracy and computational efficiency of the proposed method are discussed in detail. The experimental validation of the methodology by way of structural testing of an aircraft wing is also discussed.

  3. Monte Carlo simulation of ionizing radiation induced DNA strand breaks utilizing coarse grained high-order chromatin structures.

    PubMed

    Liang, Ying; Yang, Gen; Liu, Feng; Wang, Yugang

    2016-01-01

    Ionizing radiation threatens genome integrity by causing DNA damage. Monte Carlo simulation of the interaction of a radiation track structure with DNA provides a powerful tool for investigating the mechanisms of the biological effects. However, the more or less oversimplification of the indirect effect and the inadequate consideration of high-order chromatin structures in current models usually results in discrepancies between simulations and experiments, which undermine the predictive role of the models. Here we present a biophysical model taking into consideration factors that influence indirect effect to simulate radiation-induced DNA strand breaks in eukaryotic cells with high-order chromatin structures. The calculated yields of single-strand breaks and double-strand breaks (DSBs) for photons are in good agreement with the experimental measurements. The calculated yields of DSB for protons and α particles are consistent with simulations by the PARTRAC code, whereas an overestimation is seen compared with the experimental results. The simulated fragment size distributions for (60)Co γ irradiation and α particle irradiation are compared with the measurements accordingly. The excellent agreement with (60)Co irradiation validates our model in simulating photon irradiation. The general agreement found in α particle irradiation encourages model applicability in the high linear energy transfer range. Moreover, we demonstrate the importance of chromatin high-order structures in shaping the spectrum of initial damage. PMID:26675481

  4. Utilization of high resolution computed tomography to visualize the three dimensional structure and function of plant vasculature

    Technology Transfer Automated Retrieval System (TEKTRAN)

    High resolution x-ray computed tomography (HRCT) is a non-destructive diagnostic imaging technique with sub-micron resolution capability that is now being used to evaluate the structure and function of plant xylem network in three dimensions (3D). HRCT imaging is based on the same principles as medi...

  5. Investigation on the near-wake flow structures of a utility-scale wind turbine using snowflake based flow visualization

    NASA Astrophysics Data System (ADS)

    Dasari, Teja; Toloui, Mostafa; Guala, Michele; Hong, Jiarong

    2015-11-01

    Super-large-scale particle image velocimetry and flow visualization techniques using natural snow particles have been shown as an effective tool to probe the structure of the flow around full-scale wind turbines (Hong et al. Nature Comm. 2014). Here we present a follow-up study based on the data collected during a deployment around the 2.5 MW wind turbine at EOLOS Wind Energy Research Station on April, 4th, 2014. The dataset includes the snow visualization of flow fields from different perspectives in the near wake of the turbine. The motions of the dominant coherent structures including tip, blade root, hub and tower vortices, represented by the snow voids, are examined with the objective of quantifying and correlating their behavior with the meteorological and turbine operating conditions. Some preliminary studies on flow-structure interaction are also performed by correlating the data from strain gauges, accelerometers mounted on the turbine blades, with the flow measurements. The statistical analysis of the motions of blade induced vortices shows a clear impact of atmospheric turbulence and vortex interaction on flow development in the near wake. The result further indicates a strong connection between near-wake vorticity field, turbine operation and structure deformations. The work was supported by National Science Foundation (NSF-CBET-1454259) and the research infrastructure was supported by Department of Energy.

  6. Monte Carlo simulation of ionizing radiation induced DNA strand breaks utilizing coarse grained high-order chromatin structures

    NASA Astrophysics Data System (ADS)

    Liang, Ying; Yang, Gen; Liu, Feng; Wang, Yugang

    2016-01-01

    Ionizing radiation threatens genome integrity by causing DNA damage. Monte Carlo simulation of the interaction of a radiation track structure with DNA provides a powerful tool for investigating the mechanisms of the biological effects. However, the more or less oversimplification of the indirect effect and the inadequate consideration of high-order chromatin structures in current models usually results in discrepancies between simulations and experiments, which undermine the predictive role of the models. Here we present a biophysical model taking into consideration factors that influence indirect effect to simulate radiation-induced DNA strand breaks in eukaryotic cells with high-order chromatin structures. The calculated yields of single-strand breaks and double-strand breaks (DSBs) for photons are in good agreement with the experimental measurements. The calculated yields of DSB for protons and α particles are consistent with simulations by the PARTRAC code, whereas an overestimation is seen compared with the experimental results. The simulated fragment size distributions for 60Co γ irradiation and α particle irradiation are compared with the measurements accordingly. The excellent agreement with 60Co irradiation validates our model in simulating photon irradiation. The general agreement found in α particle irradiation encourages model applicability in the high linear energy transfer range. Moreover, we demonstrate the importance of chromatin high-order structures in shaping the spectrum of initial damage.

  7. Utilization of Structure-Based Design to Identify Novel, Irreversible Inhibitors of EGFR Harboring the T790M Mutation.

    PubMed

    Hennessy, Edward J; Chuaqui, Claudio; Ashton, Susan; Colclough, Nicola; Cross, Darren A E; Debreczeni, Judit É; Eberlein, Cath; Gingipalli, Lakshmaiah; Klinowska, Teresa C M; Orme, Jonathan P; Sha, Li; Wu, Xiaoyun

    2016-05-12

    A novel series of covalent inhibitors of EGFR (epidermal growth factor receptor) kinase was discovered through a combination of subset screening and structure-based design. These compounds preferentially inhibit mutant forms of EGFR (activating mutant and T790M mutant) over wild-type EGFR in cellular assays measuring EGFR autophosphorylation and proliferation, suggesting an improved therapeutic index in non-small cell lung cancer patients would be achievable relative to established EGFR inhibitors. We describe our design approaches, resulting in the identification of the lead compound 5, and our efforts to develop an understanding of the structure-activity relationships within this series. In addition, strategies to overcome challenges around metabolic stability and aqueous solubility are discussed. Despite limitations in its physical properties, 5 is orally bioavailable in mice and demonstrates pronounced antitumor activity in in vivo models of mutant EGFR-driven cancers. PMID:27190603

  8. Influence of the Photorhabdus luminescens Phosphomannose Isomerase Gene, manA, on Mannose Utilization, Exopolysaccharide Structure, and Biofilm Formation ▿

    PubMed Central

    Amos, Matthew R.; Sanchez-Contreras, Maria; Jackson, Robert W.; Muñoz-Berbel, Xavier; Ciche, Todd A.; Yang, Guowei; Cooper, Richard M.; Waterfield, Nicholas R.

    2011-01-01

    Extracellular polysaccharide (EPS) is produced by diverse bacterial pathogens and fulfills assorted roles, including providing a structural matrix for biofilm formation and more specific functions in virulence, such as protection against immune defenses. We report here the first investigation of some of the genes important for biofilm formation in Photorhabdus luminescens and demonstrate the key role of the phosphomannose isomerase gene, manA, in the structure of functional EPS. Phenotypic analyses of a manA-deficient mutant showed the importance of EPS in motility, insect virulence, and biofilm formation on abiotic surfaces as well as the requirement of this gene for the use of mannose as the sole carbon source. Conversely, this defect had no apparent impact on symbiosis with the heterorhabditid nematode vector. A more detailed analysis of biofilm formation revealed that the manA mutant was able to attach to surfaces with the same efficiency as that of the wild-type strain but could not develop the more extended biofilm matrix structures. A compositional analysis of P. luminescens EPS reveals how the manA mutation has a major effect on the formation of a complete, branched EPS. PMID:21148694

  9. Identifying Individuals at High Risk of Psychosis: Predictive Utility of Support Vector Machine using Structural and Functional MRI Data.

    PubMed

    Valli, Isabel; Marquand, Andre F; Mechelli, Andrea; Raffin, Marie; Allen, Paul; Seal, Marc L; McGuire, Philip

    2016-01-01

    The identification of individuals at high risk of developing psychosis is entirely based on clinical assessment, associated with limited predictive potential. There is, therefore, increasing interest in the development of biological markers that could be used in clinical practice for this purpose. We studied 25 individuals with an at-risk mental state for psychosis and 25 healthy controls using structural MRI, and functional MRI in conjunction with a verbal memory task. Data were analyzed using a standard univariate analysis, and with support vector machine (SVM), a multivariate pattern recognition technique that enables statistical inferences to be made at the level of the individual, yielding results with high translational potential. The application of SVM to structural MRI data permitted the identification of individuals at high risk of psychosis with a sensitivity of 68% and a specificity of 76%, resulting in an accuracy of 72% (p < 0.001). Univariate volumetric between-group differences did not reach statistical significance. By contrast, the univariate fMRI analysis identified between-group differences (p < 0.05 corrected), while the application of SVM to the same data did not. Since SVM is well suited at identifying the pattern of abnormality that distinguishes two groups, whereas univariate methods are more likely to identify regions that individually are most different between two groups, our results suggest the presence of focal functional abnormalities in the context of a diffuse pattern of structural abnormalities in individuals at high clinical risk of psychosis. PMID:27092086

  10. Construction of Zinc Oxide into Different Morphological Structures to Be Utilized as Antimicrobial Agent against Multidrug Resistant Bacteria

    PubMed Central

    Elkady, M. F.; Shokry Hassan, H.; Hafez, Elsayed E.; Fouad, Ahmed

    2015-01-01

    Nano-ZnO has been successfully implemented in particles, rods, and tubes nanostructures via sol-gel and hydrothermal techniques. The variation of the different preparation parameters such as reaction temperature, time, and stabilizer agents was optimized to attain different morphological structures. The influence of the microwave annealing process on ZnO crystallinity, surface area, and morphological structure was monitored using XRD, BET, and SEM techniques, respectively. The antimicrobial activity of zinc oxide produced in nanotubes structure was examined against four different multidrug resistant bacteria: Gram-positive (Staphylococcus aureus and Bacillus subtilis) and Gram-negative (Escherichia coli and Pseudomonas aeruginosa) strains. The activity of produced nano-ZnO was determined by disc diffusion technique and the results revealed that ZnO nanotubes recorded high activity against the studied strains due to their high surface area equivalent to 17.8 m2/g. The minimum inhibitory concentration (MIC) of ZnO nanotubes showed that the low concentrations of ZnO nanotubes could be a substitution for the commercial antibiotics when approached in suitable formula. Although the annealing process of ZnO improves the degree of material crystallinity, however, it declines its surface area and consequently its antimicrobial activity. PMID:26451136