Sample records for density material td

  1. Form-Stable Phase Change Materials Based on Eutectic Mixture of Tetradecanol and Fatty Acids for Building Energy Storage: Preparation and Performance Analysis.

    PubMed

    Huang, Jingyu; Lu, Shilei; Kong, Xiangfei; Liu, Shangbao; Li, Yiran

    2013-10-22

    This paper is focused on preparation and performance analysis of a series of form-stable phase change materials (FSPCMs), based on eutectic mixtures as phase change materials (PCMs) for thermal energy storage and high-density polyethylene (HDPE)-ethylene-vinyl acetate (EVA) polymer as supporting materials. The PCMs were eutectic mixtures of tetradecanol (TD)-capric acid (CA), TD-lauric acid (LA), and TD-myristic acid (MA), which were rarely explored before. Thermal properties of eutectic mixtures and FSPCMs were measured by differential scanning calorimeter (DSC). The onset melting/solidification temperatures of form-stable PCMs were 19.13 °C/13.32 °C (FS TD-CA PCM), 24.53 °C/24.92 °C (FS TD-LA PCM), and 33.15 °C/30.72 °C (FS TD-MA PCM), respectively, and latent heats were almost greater than 90 J/g. The surface morphologies and chemical stability of form-stable PCM were surveyed by scanning electron microscopy (SEM) and Fourier-transform infrared (FT-IR) spectroscopy, respectively. The thermal cycling test revealed that the thermal reliability of these three form-stable PCMs was good. Thermal storage/release experiment indicated melting/solidification time was shortened by introducing 10 wt % aluminum powder (AP). It is concluded that these FSPCMs can act as potential building thermal storage materials in terms of their satisfactory thermal properties.

  2. Development of composite ceramic materials with improved thermal conductivity and plasticity based on garnet-type oxides

    NASA Astrophysics Data System (ADS)

    Golovkina, L. S.; Orlova, A. I.; Boldin, M. S.; Sakharov, N. V.; Chuvil'deev, V. N.; Nokhrin, A. V.; Konings, R.; Staicu, D.

    2017-06-01

    Powders based on the complex garnet-type oxide Y2.5Nd0.5Al5O12 - x wt. % Ni (x = 0, 10, 20) were prepared using wet chemistry methods. Ceramics based on these compounds were obtained by Spark Plasma Sintering (SPS) with a relative densities: 99%. 4% (TD = 4.77 g/cm3 (0%)), 97.6% (TD = 4.88 g/cm3 (10%)), 94.4% (TD = 5.06 g/cm3 (20%)). The influence of nickel concentration on the mechanical (fracture toughness, microhardness) and thermophysical (thermal conductivity) properties of the composites was studied.

  3. Support for the existence of invertible maps between electronic densities and non-analytic 1-body external potentials in non-relativistic time-dependent quantum mechanics

    NASA Astrophysics Data System (ADS)

    Mosquera, Martín A.

    2017-10-01

    Provided the initial state, the Runge-Gross theorem establishes that the time-dependent (TD) external potential of a system of non-relativistic electrons determines uniquely their TD electronic density, and vice versa (up to a constant in the potential). This theorem requires the TD external potential and density to be Taylor-expandable around the initial time of the propagation. This paper presents an extension without this restriction. Given the initial state of the system and evolution of the density due to some TD scalar potential, we show that a perturbative (not necessarily weak) TD potential that induces a non-zero divergence of the external force-density, inside a small spatial subset and immediately after the initial propagation time, will cause a change in the density within that subset, implying that the TD potential uniquely determines the TD density. In this proof, we assume unitary evolution of wavefunctions and first-order differentiability (which does not imply analyticity) in time of the internal and external force-densities, electronic density, current density, and their spatial derivatives over the small spatial subset and short time interval.

  4. Many-Body Perturbation Theory (MBPT) and Time-Dependent Density-Functional Theory (TD-DFT): MBPT Insights About What Is Missing In, and Corrections To, the TD-DFT Adiabatic Approximation.

    PubMed

    Casida, Mark E; Huix-Rotllant, Miquel

    2016-01-01

    In their famous paper, Kohn and Sham formulated a formally exact density-functional theory (DFT) for the ground-state energy and density of a system of N interacting electrons, albeit limited at the time by certain troubling representability questions. As no practical exact form of the exchange-correlation (xc) energy functional was known, the xc-functional had to be approximated, ideally by a local or semilocal functional. Nowadays, however, the realization that Nature is not always so nearsighted has driven us up Perdew's Jacob's ladder to find increasingly nonlocal density/wavefunction hybrid functionals. Time-dependent (TD-) DFT is a younger development which allows DFT concepts to be used to describe the temporal evolution of the density in the presence of a perturbing field. Linear response (LR) theory then allows spectra and other information about excited states to be extracted from TD-DFT. Once again the exact TD-DFT xc-functional must be approximated in practical calculations and this has historically been done using the TD-DFT adiabatic approximation (AA) which is to TD-DFT very similar to what the local density approximation (LDA) is to conventional ground-state DFT. Although some of the recent advances in TD-DFT focus on what can be done within the AA, others explore ways around the AA. After giving an overview of DFT, TD-DFT, and LR-TD-DFT, this chapter focuses on many-body corrections to LR-TD-DFT as one way to build hybrid density-functional/wavefunction methodology for incorporating aspects of nonlocality in time not present in the AA.

  5. Equilibrium Structures and Absorption Spectra for SixOy Molecular Clusters using Density Functional Theory

    DTIC Science & Technology

    2017-05-05

    dependent density functional theory (TD-DFT). The size of the clusters considered is relatively large compared to those considered in previous studies...are characterized by many different geometries, which potentially can be optimized with respect to specific materials design criteria, i.e., molecular...SixOy molecular clusters using density functional theory (DFT). The size of the clusters considered, however, is relatively large compared to those

  6. Fullerene-based low-density superhard materials with tunable bandgaps

    NASA Astrophysics Data System (ADS)

    Cao, Ai-Hua; Zhao, Wen-Juan; Gan, Li-Hua

    2018-06-01

    Four carbon allotropes built from tetrahedral symmetrical fullerenes C28 and C40 are predicted to be superhard materials with mass density around that of water, and all of them are porous semiconductors. Both the bandgaps and hardness decrease with increasing ratio of sp2 hybridized carbon atoms. The mechanical and thermodynamic stabilities of C28- and C40-based allotropes at zero pressure are confirmed by a variety of state-of-the-art theoretical calculations. The evolution trend of bandgap found here suggests that one can obtain low-density hard materials with tunable bandgaps by substituting the carbon atom in diamond with different Td-symmetrical non-IPR fullerene Cn.

  7. Time-dependent density-functional tight-binding method with the third-order expansion of electron density

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Nishimoto, Yoshio, E-mail: nishimoto.yoshio@fukui.kyoto-u.ac.jp

    2015-09-07

    We develop a formalism for the calculation of excitation energies and excited state gradients for the self-consistent-charge density-functional tight-binding method with the third-order contributions of a Taylor series of the density functional theory energy with respect to the fluctuation of electron density (time-dependent density-functional tight-binding (TD-DFTB3)). The formulation of the excitation energy is based on the existing time-dependent density functional theory and the older TD-DFTB2 formulae. The analytical gradient is computed by solving Z-vector equations, and it requires one to calculate the third-order derivative of the total energy with respect to density matrix elements due to the inclusion of themore » third-order contributions. The comparison of adiabatic excitation energies for selected small and medium-size molecules using the TD-DFTB2 and TD-DFTB3 methods shows that the inclusion of the third-order contributions does not affect excitation energies significantly. A different set of parameters, which are optimized for DFTB3, slightly improves the prediction of adiabatic excitation energies statistically. The application of TD-DFTB for the prediction of absorption and fluorescence energies of cresyl violet demonstrates that TD-DFTB3 reproduced the experimental fluorescence energy quite well.« less

  8. Time-dependent density-functional tight-binding method with the third-order expansion of electron density.

    PubMed

    Nishimoto, Yoshio

    2015-09-07

    We develop a formalism for the calculation of excitation energies and excited state gradients for the self-consistent-charge density-functional tight-binding method with the third-order contributions of a Taylor series of the density functional theory energy with respect to the fluctuation of electron density (time-dependent density-functional tight-binding (TD-DFTB3)). The formulation of the excitation energy is based on the existing time-dependent density functional theory and the older TD-DFTB2 formulae. The analytical gradient is computed by solving Z-vector equations, and it requires one to calculate the third-order derivative of the total energy with respect to density matrix elements due to the inclusion of the third-order contributions. The comparison of adiabatic excitation energies for selected small and medium-size molecules using the TD-DFTB2 and TD-DFTB3 methods shows that the inclusion of the third-order contributions does not affect excitation energies significantly. A different set of parameters, which are optimized for DFTB3, slightly improves the prediction of adiabatic excitation energies statistically. The application of TD-DFTB for the prediction of absorption and fluorescence energies of cresyl violet demonstrates that TD-DFTB3 reproduced the experimental fluorescence energy quite well.

  9. Effect of threading defects on InGaN /GaN multiple quantum well light emitting diodes

    NASA Astrophysics Data System (ADS)

    Ferdous, M. S.; Wang, X.; Fairchild, M. N.; Hersee, S. D.

    2007-12-01

    Photoelectrochemical etching was used to measure the threading defect (TD) density in InGaN multiple quantum well light-emitting diodes (LEDs) fabricated from commercial quality epitaxial wafers. The TD density was measured in the LED active region and then correlated with the previously measured characteristics of these LEDs. It was found that the reverse leakage current increased exponentially with TD density. The temperature dependence of this dislocation-related leakage current was consistent with a hopping mechanism at low reverse-bias voltage and Poole-Frenkel emission at higher reverse-bias voltage. The peak intensity and spectral width of the LED electroluminescence were found to be only weakly dependent on TD density for the measured TD range of 1×107-2×108cm-2.

  10. Spark plasma sintering and porosity studies of uranium nitride

    NASA Astrophysics Data System (ADS)

    Johnson, Kyle D.; Wallenius, Janne; Jolkkonen, Mikael; Claisse, Antoine

    2016-05-01

    In this study, a number of samples of UN sintered by the SPS method have been fabricated, and highly pure samples ranging in density from 68% to 99.8%TD - corresponding to an absolute density of 14.25 g/cm3 out of a theoretical density of 14.28 g/cm3 - have been fabricated. By careful adjustment of the sintering parameters of temperature and applied pressure, the production of pellets of specific porosity may now be achieved between these ranges. The pore closure behaviour of the material has also been documented and compared to previous studies of similar materials, which demonstrates that full pore closure using these methods occurs near 97.5% of relative density.

  11. Protracted dendritic growth in the typically developing human amygdala and increased spine density in young ASD brains.

    PubMed

    Weir, R K; Bauman, M D; Jacobs, B; Schumann, C M

    2018-02-01

    The amygdala is a medial temporal lobe structure implicated in social and emotional regulation. In typical development (TD), the amygdala continues to increase volumetrically throughout childhood and into adulthood, while other brain structures are stable or decreasing in volume. In autism spectrum disorder (ASD), the amygdala undergoes rapid early growth, making it volumetrically larger in children with ASD compared to TD children. Here we explore: (a) if dendritic arborization in the amygdala follows the pattern of protracted growth in TD and early overgrowth in ASD and (b), if spine density in the amygdala in ASD cases differs from TD from youth to adulthood. The amygdala from 32 postmortem human brains (7-46 years of age) were stained using a Golgi-Kopsch impregnation. Ten principal neurons per case were selected in the lateral nucleus and traced using Neurolucida software in their entirety. We found that both ASD and TD individuals show a similar pattern of increasing dendritic length with age well into adulthood. However, spine density is (a) greater in young ASD cases compared to age-matched TD controls (<18 years old) and (b) decreases in the amygdala as people with ASD age into adulthood, a phenomenon not found in TD. Therefore, by adulthood, there is no observable difference in spine density in the amygdala between ASD and TD age-matched adults (≥18 years old). Our findings highlight the unique growth trajectory of the amygdala and suggest that spine density may contribute to aberrant development and function of the amygdala in children with ASD. © 2017 Wiley Periodicals, Inc.

  12. Tight-binding approximations to time-dependent density functional theory — A fast approach for the calculation of electronically excited states

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Rüger, Robert, E-mail: rueger@scm.com; Department of Theoretical Chemistry, Vrije Universiteit Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam; Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Linnéstr. 2, 04103 Leipzig

    2016-05-14

    We propose a new method of calculating electronically excited states that combines a density functional theory based ground state calculation with a linear response treatment that employs approximations used in the time-dependent density functional based tight binding (TD-DFTB) approach. The new method termed time-dependent density functional theory TD-DFT+TB does not rely on the DFTB parametrization and is therefore applicable to systems involving all combinations of elements. We show that the new method yields UV/Vis absorption spectra that are in excellent agreement with computationally much more expensive TD-DFT calculations. Errors in vertical excitation energies are reduced by a factor of twomore » compared to TD-DFTB.« less

  13. Development of Advanced Ill-Nitride Materials

    DTIC Science & Technology

    2008-09-24

    have continued to work on InN and related materials. During the last year, we have completed many of our basic materials studies and extended our...conductivity of InN films The origin of bulk electrons in In-face InN has been studied by considering the effects of both unintentionally incorporated... studied in In- and N-face InN films grown on GaN by plasma-assisted molecular beam epitaxy. The TD densities were determined by non-destructive x-ray

  14. Valence and charge-transfer optical properties for some SinCm (m, n ≤ 12) clusters: Comparing TD-DFT, complete-basis-limit EOMCC, and benchmarks from spectroscopy

    NASA Astrophysics Data System (ADS)

    Lutz, Jesse J.; Duan, Xiaofeng F.; Ranasinghe, Duminda S.; Jin, Yifan; Margraf, Johannes T.; Perera, Ajith; Burggraf, Larry W.; Bartlett, Rodney J.

    2018-05-01

    Accurate optical characterization of the closo-Si12C12 molecule is important to guide experimental efforts toward the synthesis of nano-wires, cyclic nano-arrays, and related array structures, which are anticipated to be robust and efficient exciton materials for opto-electronic devices. Working toward calibrated methods for the description of closo-Si12C12 oligomers, various electronic structure approaches are evaluated for their ability to reproduce measured optical transitions of the SiC2, Si2Cn (n = 1-3), and Si3Cn (n = 1, 2) clusters reported earlier by Steglich and Maier [Astrophys. J. 801, 119 (2015)]. Complete-basis-limit equation-of-motion coupled-cluster (EOMCC) results are presented and a comparison is made between perturbative and renormalized non-iterative triples corrections. The effect of adding a renormalized correction for quadruples is also tested. Benchmark test sets derived from both measurement and high-level EOMCC calculations are then used to evaluate the performance of a variety of density functionals within the time-dependent density functional theory (TD-DFT) framework. The best-performing functionals are subsequently applied to predict valence TD-DFT excitation energies for the lowest-energy isomers of SinC and Sin-1C7-n (n = 4-6). TD-DFT approaches are then applied to the SinCn (n = 4-12) clusters and unique spectroscopic signatures of closo-Si12C12 are discussed. Finally, various long-range corrected density functionals, including those from the CAM-QTP family, are applied to a charge-transfer excitation in a cyclic (Si4C4)4 oligomer. Approaches for gauging the extent of charge-transfer character are also tested and EOMCC results are used to benchmark functionals and make recommendations.

  15. Spectral densities for Frenkel exciton dynamics in molecular crystals: A TD-DFTB approach

    NASA Astrophysics Data System (ADS)

    Plötz, Per-Arno; Megow, Jörg; Niehaus, Thomas; Kühn, Oliver

    2017-02-01

    Effects of thermal fluctuations on the electronic excitation energies and intermonomeric Coulomb couplings are investigated for a perylene-tetracarboxylic-diimide crystal. To this end, time dependent density functional theory based tight binding (TD-DFTB) in the linear response formulation is used in combination with electronic ground state classical molecular dynamics. As a result, a parametrized Frenkel exciton Hamiltonian is obtained, with the effect of exciton-vibrational coupling being described by spectral densities. Employing dynamically defined normal modes, these spectral densities are analyzed in great detail, thus providing insight into the effect of specific intramolecular motions on excitation energies and Coulomb couplings. This distinguishes the present method from approaches using fixed transition densities. The efficiency by which intramolecular contributions to the spectral density can be calculated is a clear advantage of this method as compared with standard TD-DFT.

  16. Astrochemistry with the Mid-InfraRed Instrument on JWST

    NASA Astrophysics Data System (ADS)

    van Dishoeck, E. F.; Merín, B.; Brandl, B.; Böker, T.; Greene, T.; Meixner, M.; Ressler, M.; Rieke, G.; Waelkens, C.; Wright, G.; Miri Team

    JWST-MIRI will have imaging and medium resolution (λ/Δλ ≍ 2000-3000) integral field spectroscopy with orders of magnitude improvements in sensitivity and/or spatial resolution compared with existing facilities. It will be a prime facility for astrochemical studies of gases and solids in a wide variety of objects in the next decade. 1. Introduction Mid-infrared spectroscopy is becoming a powerful tool in astrochemistry, with studies of molecules and sources that are highly complementary to those at millimeter wavelengths. Molecules without permanent dipole moments such CH4, C2H2 and CO2 can only be observed through their vibration-rotation transitions. Space-based missions open up the possibility to study molecules which are abundant in ouw own atmosphere, in particular H2O. Polycyclic Aromatic Hydrocarbons have their most prominent features at mid-infrared wavelengths, and the pure rotational transitions of the dominant molecule in the universe, H2, also occur in this band. Solid-state material is uniquely probed in the mid-infrared, including characteric bands of ices, silicates, oxides, carbides, carbonates and sulfides. The wealth of mid-infrared spectroscopy has been demonstrated by results from the ISO satellite (see van Dishoeck & Tielens 2001, van Dishoeck 2004 for reviews), by pioneering ground-based studies (Lacy et al. 1989, Evans et al. 1990) and most recently by the Spitzer Space Telescope. Targets include molecular clouds, PDRs, shocks, deeply embedded young stellar objects, UC HII regions, protoplanetary disks, planetary atmospheres, comets, evolved stars and even entire galaxies. In addition to an inventory of gaseous and solid-state material, the lines and line ratios provide powerful diagnostics of temperatures, densities, UV field, elemental abundances, etc. Systematic variations in features from region to region allow the physical and chemical processes to be traced. The MidInfraRed Instrument (MIRI) on board the 6m James Webb Space Telescope (JWST) provides the first opportunity after Spitzer for mid-infrared spectroscopy from space. The instrument will have orders of magnitude improvements in sensitivity, spatial and/or spectral resolution compared with other facilities and will be a unique facility for astrochemistry in the next decade. The combination of medium resolution spectroscopy and subarcsec spatial resolution is particularly well suited for studying gases and solids in disks around young stars and in the nuclei of (starburst) galaxies. 2. The MIRI instrument The MIRI instrument consists of an imager and a spectrometer operating in the 5-28μm wavelength range and cooled to 7 K (Wright et al. 2003, Rieke et al. 2005). The imager has a 1024×1024 pixel Si:As array with a 1.8' × 1.3' FOV with diffraction-limited image widths of 0.2" at 5.6 μm up to 0.9" at 25.5 μm. It includes low resolution (R ≍ 100) slit spectroscopy and coronography in four filter bands using fixed masks. The spectrometer has two 1024×1024 Si:As arrays and can obtain simultaneous spectral and spatial data on a few arcsec region by using four integral field units (IFUs) constructed of image slicers (see Table 1). A full 5-28.5 μm spectrum requires 3 exposures, with the dichroic/grating wheels moved between each exposure. MIRI will be at least three orders of magnitude more sensitive than any 8-m class ground-based telescope in the 5-30 μm range, a large part of which (>50 %) will be completely blocked by atmospheric features from the ground. Compared with Spitzer, MIRI will have more than an order of magnitude increase in sensitivity and spatial resolution, and a significant increase in spectral resolution. MIRI is being constructed as a joint effort between US and European institutions. It has passed its preliminary design review in March 2005. The structural and mechanical models have undergone vibration testing, and the verification models are being built. The first engineering arrays from Raytheon have been delivered. MIRI will have its critical design review in 2006 and be launched on JWST around 2013. Table 1.

    ChannelWavelength rangeFOVslice widthλ/Δλ
    (μm)""
    14.9-7.73.7 × 3.70.182500-3700
    27.4-11.84.5 × 4.50.282500-3700
    311.4-18.26.1 × 6.10.392500-3700
    417.5-28.87.7 × 7.70.652000-2500

  17. Simulating Excitons in MoS2 with Time-Dependent Density Functional Theory

    NASA Astrophysics Data System (ADS)

    Flamant, Cedric; Kolesov, Grigory; Kaxiras, Efthimios

    Monolayer molybdenum disulfide, owing to its graphene-like two-dimensional geometry whilst still having a finite bandgap, is a material of great interest in condensed matter physics and for potential application in electronic devices. In particular, MoS2 exhibits significant excitonic effects, a desirable quality for fundamental many-body research. Time-dependent density functional theory (TD-DFT) allows us to simulate dynamical effects as well as temperature-based effects in a natural way given the direct treatment of the time evolution of the system. We present a TD-DFT study of monolayer MoS2 exciton dynamics, examining various qualitative and quantitative predictions in pure samples and in the presence of defects. In particular, we generate an absorption spectrum through simulated pulse excitation for comparison to experiment and also analyze the response of the exciton in an external electric field.In this work we also discuss the electronic structure of the exciton in MoS2 with and without vacancies.

  18. Proposition of a model elucidating the AlN-on-Si (111) microstructure

    NASA Astrophysics Data System (ADS)

    Mante, N.; Rennesson, S.; Frayssinet, E.; Largeau, L.; Semond, F.; Rouvière, J. L.; Feuillet, G.; Vennéguès, P.

    2018-06-01

    AlN-on-Si can be considered as a model system for heteroepitaxial growth of highly mismatched materials. Indeed, AlN and Si drastically differ in terms of chemistry, crystalline structure, and lattice parameters. In this paper, we present a transmission electron microscopy and grazing incidence X-ray diffraction study of the microstructure of AlN layers epitaxially grown on Si (111) by molecular beam epitaxy. The large interfacial energy due to the dissimilarities between AlN and Si results in a 3D Volmer-Weber growth mode with the nucleation of independent and relaxed AlN islands. Despite a well-defined epitaxial relationship, these islands exhibit in-plane misorientations up to 6°-7°. We propose a model which quantitatively explains these misorientations by taking into account the relaxation of the islands through the introduction of 60° a-type misfit dislocations. Threading dislocations (TDs) are formed to compensate these misorientations when islands coalesce. TD density depends on two parameters: the islands' misorientation and density. We show that the former is related to the mismatch between AlN and Si, while the latter depends on the growth parameters. A large decrease in TD density occurs during the 3D growth stage by overlap and overgrowth of highly misoriented islands. On the other hand, the TD density does not change significantly when the growth becomes 2D. The proposed model, explaining the misorientations of 3D-grown islands, may be extended to other (0001)-oriented III-nitrides and more generally to any heteroepitaxial system exhibiting a 3D Volmer-Weber growth mode with islands relaxed thanks to the introduction of mixed-type misfit dislocations.

  19. Tritium release from neutron-irradiated Li 2O sintered pellets: porosity dependence

    NASA Astrophysics Data System (ADS)

    Tanifuji, Takaaki; Yamaki, Daiju; Takahashi, Tadashi; Iwamoto, Akira

    2000-12-01

    The tritium release behaviour from sintered Li 2O pellets of various densities (71-98.5% theoretical density, T.D.) has been investigated by heating tests at a constant rate. It is shown that the tritium release rate depends on porosity at densities above 87% T.D., while no dependence was observed at densities below 86% T.D. The tritium release process is thought to consist of three stages described as follows: (1) the liberation of tritium trapped at point defects due to their recovery (peak at around 570 K); (2) the advection through interconnected pores via adsorption and desorption on their inner walls and diffusion in the gas phase of interconnected pores (peak at around 620 K); (3) the dissolution and release of tritium trapped in closed pores (peaks at around 700, 830 and 1000 K).

  20. On the subsystem formulation of linear-response time-dependent DFT.

    PubMed

    Pavanello, Michele

    2013-05-28

    A new and thorough derivation of linear-response subsystem time-dependent density functional theory (TD-DFT) is presented and analyzed in detail. Two equivalent derivations are presented and naturally yield self-consistent subsystem TD-DFT equations. One reduces to the subsystem TD-DFT formalism of Neugebauer [J. Chem. Phys. 126, 134116 (2007)]. The other yields Dyson type equations involving three types of subsystem response functions: coupled, uncoupled, and Kohn-Sham. The Dyson type equations for subsystem TD-DFT are derived here for the first time. The response function formalism reveals previously hidden qualities and complications of subsystem TD-DFT compared with the regular TD-DFT of the supersystem. For example, analysis of the pole structure of the subsystem response functions shows that each function contains information about the electronic spectrum of the entire supersystem. In addition, comparison of the subsystem and supersystem response functions shows that, while the correlated response is subsystem additive, the Kohn-Sham response is not. Comparison with the non-subjective partition DFT theory shows that this non-additivity is largely an artifact introduced by the subjective nature of the density partitioning in subsystem DFT.

  1. Valence and charge-transfer optical properties for some SinCm (m, n ≤ 12) clusters: Comparing TD-DFT, complete-basis-limit EOMCC, and benchmarks from spectroscopy.

    PubMed

    Lutz, Jesse J; Duan, Xiaofeng F; Ranasinghe, Duminda S; Jin, Yifan; Margraf, Johannes T; Perera, Ajith; Burggraf, Larry W; Bartlett, Rodney J

    2018-05-07

    Accurate optical characterization of the closo-Si 12 C 12 molecule is important to guide experimental efforts toward the synthesis of nano-wires, cyclic nano-arrays, and related array structures, which are anticipated to be robust and efficient exciton materials for opto-electronic devices. Working toward calibrated methods for the description of closo-Si 12 C 12 oligomers, various electronic structure approaches are evaluated for their ability to reproduce measured optical transitions of the SiC 2 , Si 2 C n (n = 1-3), and Si 3 C n (n = 1, 2) clusters reported earlier by Steglich and Maier [Astrophys. J. 801, 119 (2015)]. Complete-basis-limit equation-of-motion coupled-cluster (EOMCC) results are presented and a comparison is made between perturbative and renormalized non-iterative triples corrections. The effect of adding a renormalized correction for quadruples is also tested. Benchmark test sets derived from both measurement and high-level EOMCC calculations are then used to evaluate the performance of a variety of density functionals within the time-dependent density functional theory (TD-DFT) framework. The best-performing functionals are subsequently applied to predict valence TD-DFT excitation energies for the lowest-energy isomers of Si n C and Si n-1 C 7-n (n = 4-6). TD-DFT approaches are then applied to the Si n C n (n = 4-12) clusters and unique spectroscopic signatures of closo-Si 12 C 12 are discussed. Finally, various long-range corrected density functionals, including those from the CAM-QTP family, are applied to a charge-transfer excitation in a cyclic (Si 4 C 4 ) 4 oligomer. Approaches for gauging the extent of charge-transfer character are also tested and EOMCC results are used to benchmark functionals and make recommendations.

  2. Optical properties of alkali halide crystals from all-electron hybrid TD-DFT calculations

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Webster, R., E-mail: ross.webster07@imperial.ac.uk; Harrison, N. M.; Bernasconi, L.

    2015-06-07

    We present a study of the electronic and optical properties of a series of alkali halide crystals AX, with A = Li, Na, K, Rb and X = F, Cl, Br based on a recent implementation of hybrid-exchange time-dependent density functional theory (TD-DFT) (TD-B3LYP) in the all-electron Gaussian basis set code CRYSTAL. We examine, in particular, the impact of basis set size and quality on the prediction of the optical gap and exciton binding energy. The formation of bound excitons by photoexcitation is observed in all the studied systems and this is shown to be correlated to specific features ofmore » the Hartree-Fock exchange component of the TD-DFT response kernel. All computed optical gaps and exciton binding energies are however markedly below estimated experimental and, where available, 2-particle Green’s function (GW-Bethe-Salpeter equation, GW-BSE) values. We attribute this reduced exciton binding to the incorrect asymptotics of the B3LYP exchange correlation ground state functional and of the TD-B3LYP response kernel, which lead to a large underestimation of the Coulomb interaction between the excited electron and hole wavefunctions. Considering LiF as an example, we correlate the asymptotic behaviour of the TD-B3LYP kernel to the fraction of Fock exchange admixed in the ground state functional c{sub HF} and show that there exists one value of c{sub HF} (∼0.32) that reproduces at least semi-quantitatively the optical gap of this material.« less

  3. Theoretical Studies of Possible Synthetic Routes for the High Energy Density Material Td N4: Excited Electronic States

    NASA Technical Reports Server (NTRS)

    Lee, Timothy J.; Dateo, Christopher E.

    2001-01-01

    Vertical electronic excitation energies for single states have been computed for the high energy density material (HEDM) Td N4 in order to assess possible synthetic routes that originate from excited electronic states of N2 molecules. Several ab initio theoretical approaches have been used, including complete active space self-consistent field (CASSCF), state averaged CASSCF (SA-CASSCF), singles configuration interaction (CIS), CIS with second-order and third-order correlation corrections [CIS(D)) and CIS(3)], and linear response singles and doubles coupled-cluster (LRCCSD), which is the highest level of theory employed. Standard double zeta polarized (DZP) and triple zeta double polarized (TZ2P) one-particle basis sets were used. The CASSCF calculations are found to overestimate the excitation energies, while the SA-CASSCF approach rectifies this error to some extent, but not completely. The accuracy of the CIS calculations varied depending on the particular state, while the CIS(D), CIS(3), and LRCCSD results are in generally good agreement. Based on the LRCCSD calculations, the lowest six excited singlet states are 9.35(l(sup)T1), 10.01(l(sup)T2), 10.04(1(sup)A2), 10.07(1(sup)E), 10.12(2(sup)T1), and 10.42(2(sup)T2) eV above the ground state, respectively. Comparison of these excited state energies with the energies of possible excited states of N2+N2 fragments, leads us to propose that the most likely synthetic route for Td N4 involving this mechanism arises from combination of two bound quintet states of N2.

  4. Neighborhood Density and Syntactic Class Effects on Spoken Word Recognition: Specific Language Impairment and Typical Development

    ERIC Educational Resources Information Center

    Hoover, Jill R.

    2018-01-01

    Purpose: The purpose of the current study was to determine the effect of neighborhood density and syntactic class on word recognition in children with specific language impairment (SLI) and typical development (TD). Method: Fifteen children with SLI ("M" age = 6;5 [years;months]) and 15 with TD ("M" age = 6;4) completed a…

  5. Traditional and pyramidal resistance training systems improve muscle quality and metabolic biomarkers in older women: A randomized crossover study.

    PubMed

    Ribeiro, Alex S; Schoenfeld, Brad J; Souza, Mariana F; Tomeleri, Crisieli M; Venturini, Danielle; Barbosa, Décio S; Cyrino, Edilson S

    2016-06-15

    The purpose of this study was to compare the effect of RT performed in a pyramid (PR) and traditional (TD) straight set training system on muscle quality and metabolic biomarkers in older women. Twenty-five physically independent older women (67.6±5.1years, 65.9±11.1kg, 154.7±5.8cm) performed a RT program in TD and PR training systems in a balanced crossover design. Measurements of muscle quality, serum levels of C-reactive protein (CRP), glucose (GLU), total cholesterol, high-density lipoprotein (HDL-C), low-density lipoprotein (LDL-C), and triglycerides (TG) were obtained at different moments. The TD program consisted of 3 sets of 8-12 repetitions maximum (RM) with a constant weight for the 3 sets, whereas the PR training consisted of 3 sets of 12/10/8 RM with incremental weight for each set. The training was performed in 2 phases of 8weeks each, with a 12-week washout period between phases. Significant (P<0.05) improvements were observed in both groups for muscle quality (TD=+8.6% vs. PR=+6.8%), GLU (TD=-4.5% vs. PR=-1.9%), TG (TD=-18.0% vs. PR=-11.7%), HDL-C (TD=+10.6 vs. PR=+7.8%), LDL-C (TD=-23.3% vs. PR=-21.0%), and CRP (TD=-19.4% vs. PR=-14.3%) with no differences between training systems. These results suggest that RT improves muscle quality and metabolic biomarkers of older women independently of the training system. Copyright © 2016 Elsevier Inc. All rights reserved.

  6. Effect of Phonotactic Probability and Neighborhood Density on Word-Learning Configuration by Preschoolers with Typical Development and Specific Language Impairment

    ERIC Educational Resources Information Center

    Gray, Shelley; Pittman, Andrea; Weinhold, Juliet

    2014-01-01

    Purpose: In this study, the authors assessed the effects of phonotactic probability and neighborhood density on word-learning configuration by preschoolers with specific language impairment (SLI) and typical language development (TD). Method: One hundred thirty-one children participated: 48 with SLI, 44 with TD matched on age and gender, and 39…

  7. Deformation and annealing response of TD-nickel chromium sheet

    NASA Technical Reports Server (NTRS)

    Kane, R. D.; Ebert, L. J.

    1973-01-01

    The deformation and annealing response of TD-nickel chromium (TD-NiCr) 0.1 inch thick sheet was examined using various cold-rolling and annealing treatments. Upon annealing (above 816 C (1500 F), the as-received material was converted from an initially ultra-fine grain size (average grain dimension 0.51 micron) to a large grain structure. Increases in grain size by a factor of 100 to 200 were observed for this transformation. However, in those material states where the large grain transformation was absent, a fine grain recrystallized structure formed upon annealing (above 732 C (1350 F)). The deformation and annealing response of TD-NiCr sheet was evaluated with respect to the processing related variables as mode and severity of deformation and annealing temperature. Results indicate that the large grain transformation, classical primary recrystallization occurs. Using selected materials produced during the deformation and annealing study, the elevated temperature tensile properties of TD-NiCr sheet were examined in the temperature range 593 C (1100 F) to 1093 C (2000 F). It was observed that the elevated temperature tensile properties of TD-NiCr sheet could be optimized by the stabilization of a large grain size in this material using the cold working and/or annealing treatments developed during the present investigation.

  8. Intelligence measures and stage 2 sleep in typically-developing and autistic children.

    PubMed

    Tessier, Sophie; Lambert, Andréane; Chicoine, Marjolaine; Scherzer, Peter; Soulières, Isabelle; Godbout, Roger

    2015-07-01

    The relationship between intelligence measures and 2 EEG measures of non-rapid eye movement sleep, sleep spindles and Sigma activity, was examined in 13 typically-developing (TD) and 13 autistic children with normal IQ and no complaints of poor sleep. Sleep spindles and Sigma EEG activity were computed for frontal (Fp1, Fp2) and central (C3, C4) recording sites. Time in stage 2 sleep and IQ was similar in both groups. Autistic children presented less spindles at Fp2 compared to the TD children. TD children showed negative correlation between verbal IQ and sleep spindle density at Fp2. In the autistic group, verbal and full-scale IQ scores correlated negatively with C3 sleep spindle density. The duration of sleep spindles at Fp1 was shorter in the autistic group than in the TD children. The duration of sleep spindles at C4 was positively correlated with verbal IQ only in the TD group. Fast Sigma EEG activity (13.25-15.75 Hz) was lower at C3 and C4 in autistic children compared to the TD children, particularly in the latter part of the night. Only the TD group showed positive correlation between performance IQ and latter part of the night fast Sigma activity at C4. These results are consistent with a relationship between EEG activity during sleep and cognitive processing in children. The difference between TD and autistic children could derive from dissimilar cortical organization and information processing in these 2 groups. Copyright © 2015. Published by Elsevier B.V.

  9. DOE Office of Scientific and Technical Information (OSTI.GOV)

    Chen, Ching-Fong; Pokharel, Reeju; Brand, Michael J.

    Here, we developed a copper/tungsten (Cu/W) composite for mesoscale Materials Science applications using the novel High-Energy Diffraction Microscopy (HEDM) technique. Argon-atomized copper powder was selected as the starting raw powder and screened to remove the extremely large particle fraction. Tungsten particles were collected by milling and screening the -325 mesh tungsten powder between 500 and 635 mesh sieves. Hot pressing of screened Cu powder was performed at 900 °C in Ar/4 %H 2 atmosphere. XRD and ICP results show that the hot-pressed Cu sample consists of about 5 vol% Cu 2O, which is caused by the presence of oxygen onmore » the surface of the starting Cu powder. Hot pressing the copper powder in a pure hydrogen atmosphere was successful in removing most of the surface oxygen. Our process was also implemented for hot pressing the Cu/W composite. The density of the Cu/W composites hot pressed at 950 °C in pure hydrogen was about 94 % of the theoretical density (TD). The hot-pressed Cu/W composites were further hot isostatic pressed at 1050 °C in argon atmosphere, which results in 99.6 % of the TD with the designed Cu grain size and W particle distribution. Tensile specimens with D-notch were machined using the wire EDM method. Furthermore, the processing and consolidation of these materials will be discussed in detail. The HEDM images are also showed and discussed.« less

  10. Elevated temperature deformation of thoria dispersed nickel-chromium

    NASA Technical Reports Server (NTRS)

    Kane, R. D.; Ebert, L. J.

    1974-01-01

    The deformation behavior of thoria nickel-chromium (TD-NiCr) was examined over the temperature range 593 C (1100 F) to 1260 C (2300 F) in tension and compression and at 1093 C (2000 F) in creep. Major emphasis was placed on: (1) the effects of the material and test related variables (grain size, temperature, stress and strain rate) on the deformation process; and (2) the evaluation of single crystal TD-NiCr material produced by a directional recrystallization process. Elevated temperature yield strength levels and creep activation enthalpies were found to increase with increasing grain size reaching maximum values for the single crystal TD-NiCr. Stress exponent of the steady state creep rate was also significantly higher for the single crystal TD-NiCr as compared to that determined for the polycrystalline materials. The elevated temperature deformation of TD-NiCr was analyzed in terms of two concurrent, parallel processes: diffusion controlled grain boundary sliding, and dislocation motion.

  11. Neuron density is decreased in the prefrontal cortex in Williams syndrome.

    PubMed

    Lew, Caroline Horton; Brown, Chelsea; Bellugi, Ursula; Semendeferi, Katerina

    2017-01-01

    Williams Syndrome (WS) is a rare neurodevelopmental disorder associated with a hemideletion in chromosome 7, which manifests a distinct behavioral phenotype characterized by a hyperaffiliative social drive, in striking contrast to the social avoidance behaviors that are common in Autism Spectrum Disorder (ASD). MRI studies have observed structural and functional abnormalities in WS cortex, including the prefrontal cortex (PFC), a region implicated in social cognition. This study utilizes the Bellugi Williams Syndrome Brain Collection, a unique resource that comprises the largest WS postmortem brain collection in existence, and is the first to quantitatively examine WS PFC cytoarchitecture. We measured neuron density in layers II/III and V/VI of five cortical areas: PFC areas BA 10 and BA 11, primary motor BA 4, primary somatosensory BA 3, and visual area BA 18 in six matched pairs of WS and typically developing (TD) controls. Neuron density in PFC was lower in WS relative to TD, with layers V/VI demonstrating the largest decrease in density, reaching statistical significance in BA 10. In contrast, BA 3 and BA 18 demonstrated a higher density in WS compared to TD, although this difference was not statistically significant. Neuron density in BA 4 was similar in WS and TD. While other cortical areas were altered in WS, prefrontal areas appeared to be most affected. Neuron density is also altered in the PFC of individuals with ASD. Together these findings suggest that the PFC is targeted in neurodevelopmental disorders associated with sociobehavioral alterations. Autism Res 2017, 10: 99-112. © 2016 International Society for Autism Research, Wiley Periodicals, Inc. © 2016 International Society for Autism Research, Wiley Periodicals, Inc.

  12. Analytical excited state forces for the time-dependent density-functional tight-binding method.

    PubMed

    Heringer, D; Niehaus, T A; Wanko, M; Frauenheim, Th

    2007-12-01

    An analytical formulation for the geometrical derivatives of excitation energies within the time-dependent density-functional tight-binding (TD-DFTB) method is presented. The derivation is based on the auxiliary functional approach proposed in [Furche and Ahlrichs, J Chem Phys 2002, 117, 7433]. To validate the quality of the potential energy surfaces provided by the method, adiabatic excitation energies, excited state geometries, and harmonic vibrational frequencies were calculated for a test set of molecules in excited states of different symmetry and multiplicity. According to the results, the TD-DFTB scheme surpasses the performance of configuration interaction singles and the random phase approximation but has a lower quality than ab initio time-dependent density-functional theory. As a consequence of the special form of the approximations made in TD-DFTB, the scaling exponent of the method can be reduced to three, similar to the ground state. The low scaling prefactor and the satisfactory accuracy of the method makes TD-DFTB especially suitable for molecular dynamics simulations of dozens of atoms as well as for the computation of luminescence spectra of systems containing hundreds of atoms. (c) 2007 Wiley Periodicals, Inc.

  13. Controllable Synthesis of Atomically Thin Type-II Weyl Semimetal WTe2 Nanosheets: An Advanced Electrode Material for All-Solid-State Flexible Supercapacitors.

    PubMed

    Yu, Peng; Fu, Wei; Zeng, Qingsheng; Lin, Junhao; Yan, Cheng; Lai, Zhuangchai; Tang, Bijun; Suenaga, Kazu; Zhang, Hua; Liu, Zheng

    2017-09-01

    Compared with 2D S-based and Se-based transition metal dichalcogenides (TMDs), Te-based TMDs display much better electrical conductivities, which will be beneficial to enhance the capacitances in supercapacitors. However, to date, the reports about the applications of Te-based TMDs in supercapacitors are quite rare. Herein, the first supercapacitor example of the Te-based TMD is reported: the type-II Weyl semimetal 1Td WTe 2 . It is demonstrated that single crystals of 1Td WTe 2 can be exfoliated into the nanosheets with 2-7 layers by liquid-phase exfoliation, which are assembled into air-stable films and further all-solid-state flexible supercapacitors. The resulting supercapacitors deliver a mass capacitance of 221 F g -1 and a stack capacitance of 74 F cm -3 . Furthermore, they also show excellent volumetric energy and power densities of 0.01 Wh cm -3 and 83.6 W cm -3 , respectively, superior to the commercial 4V/500 µAh Li thin-film battery and the commercial 3V/300 µAh Al electrolytic capacitor, in association with outstanding mechanical flexibility and superior cycling stability (capacitance retention of ≈91% after 5500 cycles). These results indicate that the 1Td WTe 2 nanosheet is a promising flexible electrode material for high-performance energy storage devices. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  14. Ultralow threading dislocation density in GaN epilayer on near-strain-free GaN compliant buffer layer and its applications in hetero-epitaxial LEDs.

    PubMed

    Shih, Huan-Yu; Shiojiri, Makoto; Chen, Ching-Hsiang; Yu, Sheng-Fu; Ko, Chung-Ting; Yang, Jer-Ren; Lin, Ray-Ming; Chen, Miin-Jang

    2015-09-02

    High threading dislocation (TD) density in GaN-based devices is a long unresolved problem because of the large lattice mismatch between GaN and the substrate, which causes a major obstacle for the further improvement of next-generation high-efficiency solid-state lighting and high-power electronics. Here, we report InGaN/GaN LEDs with ultralow TD density and improved efficiency on a sapphire substrate, on which a near strain-free GaN compliant buffer layer was grown by remote plasma atomic layer deposition. This "compliant" buffer layer is capable of relaxing strain due to the absorption of misfit dislocations in a region within ~10 nm from the interface, leading to a high-quality overlying GaN epilayer with an unusual TD density as low as 2.2 × 10(5) cm(-2). In addition, this GaN compliant buffer layer exhibits excellent uniformity up to a 6" wafer, revealing a promising means to realize large-area GaN hetero-epitaxy for efficient LEDs and high-power transistors.

  15. Substituent effects on furan-phenylene copolymer for photovoltaic improvement: A density functional study

    NASA Astrophysics Data System (ADS)

    Janprapa, Nuttaporn; Vchirawongkwin, Viwat; Kritayakornupong, Chinapong

    2018-06-01

    The structural, electronic and photovoltaic properties of furan-phenylene copolymer ((Fu-co-Ph)4) and its derivatives were evaluated using density functional theory (DFT) and time-dependent density functional theory (TD-DFT). The calculated band gaps of pristine furan and phenylene are in good agreement with the available experimental data. The lower band gap value of 2.72 eV was obtained from -NO2 and -NHCH3 substituents, leading to broader solar absorption range. With respected to the reorganization energy, -OCH3, -NHCH3, -OH, -SCH3, -CH3, -CF3, -NO2, and -F substituted (Fu-co-Ph)4 structures were classified as better electron donor materials. For combination with PC61BM, -NO2, -CN, -CF3 and -F functionalized copolymers demonstrated significantly higher open circuit voltage (Voc) values ranging from 1.07 to 2.10 eV. Our results revealed that electron withdrawing group substitution on furan-phenylene copolymers was an effective way for improving electronic and optical properties of donor materials used in photovoltaic applications.

  16. Simulation study on the effects of chemical structure and molecular size on the acceptor strength in poly(3-hexylthiophene)-based copolymer with alternating donor and acceptor for photovoltaic applications

    NASA Astrophysics Data System (ADS)

    Rassamesard, Areefen; Pengpan, Teparksorn

    2017-02-01

    This research assessed the effects of various chemical structures and molecular sizes on the simulated geometric parameters, electron structures, and spectroscopic properties of single-chain complex alternating donor-acceptor (D-A) monomers and copolymers that are intended for use as photoactive layer in a polymer solar cell by using Kohn-Sham density functional theory with B3LYP exchange-correlation functional. The 3-hexylthiophene (3HT) was selected for electron donor, while eight chemicals, namely thiazole (Z), thiadiazole (D), thienopyrazine (TP), thienothiadiazole (TD), benzothiadiazole (BT), thiadiazolothieno-pyrazine (TPD), oxadiazole (OXD) and 5-diphenyl-1,2,4-triazole (TAZ), were employed as electron acceptor functional groups. The torsional angle, bridge bond length, intramolecular charge transfer, energy levels, and molecular orbitals were analyzed. The simulation results reveal that the geometry and electron structure of donor-acceptor monomer and copolymer are significantly impacted by heterocyclic rings, heteroatoms, fused rings, degree of steric hindrance and coplanarity of the acceptor molecular structure. Planar conformation was obtained from the D copolymer, and a pseudo-planar structure with the TD copolymer. The TAZ acceptor exhibited strong steric hindrance due to its bulky structure and non-planarity of its structure. An analysis of the electron structures indicated that the degree of intramolecular electron-withdrawing capability had the rank order TAZ  <  Z  <  D  <  TPD  <  OXD  <  TP  <  BT  <  TD. The TD is indicated as the most effective acceptor among those that were simulated. However, the small energy gaps of TD as well as TPD copolymer indicate that these two copolymers can be used in transparent conducting materials. The copolymer based on BT acceptor exhibited good intramolecular charge transfer and absorbed at 656 nm wavelength which is close to the maximum flux of solar spectrum. Hence, the BT acceptor functional group provides a compromise in the characteristics of a donor-acceptor copolymer, useful in a polymeric candidate material for the photoactive layer in a polymer solar cell.

  17. Flash sintering of stoichiometric and hyper-stoichiometric urania

    DOE PAGES

    Valdez, James Anthony; Byler, Darrin David; Kardoulaki, Erofili; ...

    2018-03-29

    Flash sintering (FS), a novel fabrication technique belonging to the family of field assisted sintering (FAS) techniques, has been utilized in this study to fabricate uranium dioxide (UO 2) pellets. Stoichiometric (UO 2.00) and hyper-stoichiometric (UO 2.16) pellets were flash sintered at 600 °C within a few (2–3) minutes. This is in sharp contrast to conventional sintering where temperatures hundreds of degrees higher are necessary and the sintering time extends to hours. Relating this in terms of the homologous temperature ratio (T H) for both conditions shows that in the case of flash sintering at 600 °C, T H =more » 0.3 versus T H = 0.6 for conventional sintering at 1600 °C. The highest density achieved for a UO 2.00 pellet was 81% theoretical density (TD) when flash sintered at 600 °C for 184 s at a field of 188 V/cm and a current density of 442 mA/mm 2. For the UO 2.16 pellet, the highest achieved density was 92% TD when flash sintered at 600 °C for 140 s at a field of 188 V/cm and a current density of 632 mA/mm 2. X-ray diffraction (XRD) characterization of the sintered pellets showed the final sintered material to be single cubic fluorite phase. Scanning electron microscopy (SEM) of longitudinal sections revealed non-uniform microstructures with regions of high density where the grain size ranged from 1 to 15 μm. Comparisons between conventionally and flash sintered pellets that achieved equivalent shrinkage strains were also conducted. Lastly, in all cases, the flash sintered pellets achieved similar densification to the conventionally sintered pellets at much lower furnace temperatures and shorter times.« less

  18. Flash sintering of stoichiometric and hyper-stoichiometric urania

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Valdez, James Anthony; Byler, Darrin David; Kardoulaki, Erofili

    Flash sintering (FS), a novel fabrication technique belonging to the family of field assisted sintering (FAS) techniques, has been utilized in this study to fabricate uranium dioxide (UO 2) pellets. Stoichiometric (UO 2.00) and hyper-stoichiometric (UO 2.16) pellets were flash sintered at 600 °C within a few (2–3) minutes. This is in sharp contrast to conventional sintering where temperatures hundreds of degrees higher are necessary and the sintering time extends to hours. Relating this in terms of the homologous temperature ratio (T H) for both conditions shows that in the case of flash sintering at 600 °C, T H =more » 0.3 versus T H = 0.6 for conventional sintering at 1600 °C. The highest density achieved for a UO 2.00 pellet was 81% theoretical density (TD) when flash sintered at 600 °C for 184 s at a field of 188 V/cm and a current density of 442 mA/mm 2. For the UO 2.16 pellet, the highest achieved density was 92% TD when flash sintered at 600 °C for 140 s at a field of 188 V/cm and a current density of 632 mA/mm 2. X-ray diffraction (XRD) characterization of the sintered pellets showed the final sintered material to be single cubic fluorite phase. Scanning electron microscopy (SEM) of longitudinal sections revealed non-uniform microstructures with regions of high density where the grain size ranged from 1 to 15 μm. Comparisons between conventionally and flash sintered pellets that achieved equivalent shrinkage strains were also conducted. Lastly, in all cases, the flash sintered pellets achieved similar densification to the conventionally sintered pellets at much lower furnace temperatures and shorter times.« less

  19. Flash sintering of stoichiometric and hyper-stoichiometric urania

    NASA Astrophysics Data System (ADS)

    Valdez, J. A.; Byler, D. D.; Kardoulaki, E.; Francis, J. S. C.; McClellan, K. J.

    2018-07-01

    Flash sintering (FS), a novel fabrication technique belonging to the family of field assisted sintering (FAS) techniques, has been utilized in this study to fabricate uranium dioxide (UO2) pellets. Stoichiometric (UO2.00) and hyper-stoichiometric (UO2.16) pellets were flash sintered at 600 °C within a few (2-3) minutes. This is in sharp contrast to conventional sintering where temperatures hundreds of degrees higher are necessary and the sintering time extends to hours. Relating this in terms of the homologous temperature ratio (TH) for both conditions shows that in the case of flash sintering at 600 °C, TH = 0.3 versus TH = 0.6 for conventional sintering at 1600 °C. The highest density achieved for a UO2.00 pellet was 81% theoretical density (TD) when flash sintered at 600 °C for 185 s at a field of 188 V/cm and a current density of 442 mA/mm2. For the UO2.16 pellet, the highest achieved density was 91% TD when flash sintered at 600 °C for 123 s at a field of 188 V/cm and a current density of 632 mA/mm2. X-ray diffraction (XRD) characterization of the sintered pellets showed the final sintered material to be single cubic fluorite phase. Scanning electron microscopy (SEM) of longitudinal sections revealed non-uniform microstructures with regions of high density where the grain size ranged from 1 to 15 μm. Comparisons between conventionally and flash sintered pellets that achieved equivalent shrinkage strains were also conducted. In all cases, the flash sintered pellets achieved similar densification to the conventionally sintered pellets at much lower furnace temperatures and shorter times.

  20. Single-particle energies and density of states in density functional theory

    NASA Astrophysics Data System (ADS)

    van Aggelen, H.; Chan, G. K.-L.

    2015-07-01

    Time-dependent density functional theory (TD-DFT) is commonly used as the foundation to obtain neutral excited states and transition weights in DFT, but does not allow direct access to density of states and single-particle energies, i.e. ionisation energies and electron affinities. Here we show that by extending TD-DFT to a superfluid formulation, which involves operators that break particle-number symmetry, we can obtain the density of states and single-particle energies from the poles of an appropriate superfluid response function. The standard Kohn- Sham eigenvalues emerge as the adiabatic limit of the superfluid response under the assumption that the exchange- correlation functional has no dependence on the superfluid density. The Kohn- Sham eigenvalues can thus be interpreted as approximations to the ionisation energies and electron affinities. Beyond this approximation, the formalism provides an incentive for creating a new class of density functionals specifically targeted at accurate single-particle eigenvalues and bandgaps.

  1. Processing and consolidation of copper/tungsten

    DOE PAGES

    Chen, Ching-Fong; Pokharel, Reeju; Brand, Michael J.; ...

    2016-09-27

    Here, we developed a copper/tungsten (Cu/W) composite for mesoscale Materials Science applications using the novel High-Energy Diffraction Microscopy (HEDM) technique. Argon-atomized copper powder was selected as the starting raw powder and screened to remove the extremely large particle fraction. Tungsten particles were collected by milling and screening the -325 mesh tungsten powder between 500 and 635 mesh sieves. Hot pressing of screened Cu powder was performed at 900 °C in Ar/4 %H 2 atmosphere. XRD and ICP results show that the hot-pressed Cu sample consists of about 5 vol% Cu 2O, which is caused by the presence of oxygen onmore » the surface of the starting Cu powder. Hot pressing the copper powder in a pure hydrogen atmosphere was successful in removing most of the surface oxygen. Our process was also implemented for hot pressing the Cu/W composite. The density of the Cu/W composites hot pressed at 950 °C in pure hydrogen was about 94 % of the theoretical density (TD). The hot-pressed Cu/W composites were further hot isostatic pressed at 1050 °C in argon atmosphere, which results in 99.6 % of the TD with the designed Cu grain size and W particle distribution. Tensile specimens with D-notch were machined using the wire EDM method. Furthermore, the processing and consolidation of these materials will be discussed in detail. The HEDM images are also showed and discussed.« less

  2. Describing excited state relaxation and localization in TiO 2 nanoparticles using TD-DFT

    DOE PAGES

    Berardo, Enrico; Hu, Han -Shi; van Dam, Hubertus J. J.; ...

    2014-02-26

    We have investigated the description of excited state relaxation in naked and hydrated TiO 2 nanoparticles using Time-Dependent Density Functional Theory (TD-DFT) with three common hybrid exchange-correlation (XC) potentials; B3LYP, CAM-B3LYP and BHLYP. Use of TD-CAM-B3LYP and TD-BHLYP yields qualitatively similar results for all structures, which are also consistent with predictions of coupled cluster theory for small particles. TD-B3LYP, in contrast, is found to make rather different predictions; including apparent conical intersections for certain particles that are not observed with TD-CAM-B3LYP nor with TD-BHLYP. In line with our previous observations for vertical excitations, the issue with TD-B3LYP appears to bemore » the inherent tendency of TD-B3LYP, and other XC potentials with no or a low percentage of Hartree-Fock Like Exchange, to spuriously stabilize the energy of charge-transfer (CT) states. Even in the case of hydrated particles, for which vertical excitations are generally well described with all XC potentials, the use of TD-B3LYP appears to result in CT-problems for certain particles. We hypothesize that the spurious stabilization of CT-states by TD-B3LYP even may drive the excited state optimizations to different excited state geometries than those obtained using TD-CAM-B3LYP or TD-BHLYP. In conclusion, focusing on the TD-CAM-B3LYP and TD-BHLYP results, excited state relaxation in naked and hydrated TiO 2 nanoparticles is predicted to be associated with a large Stokes’ shift.« less

  3. Describing excited state relaxation and localization in TiO 2 nanoparticles using TD-DFT

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Berardo, Enrico; Hu, Han -Shi; van Dam, Hubertus J. J.

    We have investigated the description of excited state relaxation in naked and hydrated TiO 2 nanoparticles using Time-Dependent Density Functional Theory (TD-DFT) with three common hybrid exchange-correlation (XC) potentials; B3LYP, CAM-B3LYP and BHLYP. Use of TD-CAM-B3LYP and TD-BHLYP yields qualitatively similar results for all structures, which are also consistent with predictions of coupled cluster theory for small particles. TD-B3LYP, in contrast, is found to make rather different predictions; including apparent conical intersections for certain particles that are not observed with TD-CAM-B3LYP nor with TD-BHLYP. In line with our previous observations for vertical excitations, the issue with TD-B3LYP appears to bemore » the inherent tendency of TD-B3LYP, and other XC potentials with no or a low percentage of Hartree-Fock Like Exchange, to spuriously stabilize the energy of charge-transfer (CT) states. Even in the case of hydrated particles, for which vertical excitations are generally well described with all XC potentials, the use of TD-B3LYP appears to result in CT-problems for certain particles. We hypothesize that the spurious stabilization of CT-states by TD-B3LYP even may drive the excited state optimizations to different excited state geometries than those obtained using TD-CAM-B3LYP or TD-BHLYP. In conclusion, focusing on the TD-CAM-B3LYP and TD-BHLYP results, excited state relaxation in naked and hydrated TiO 2 nanoparticles is predicted to be associated with a large Stokes’ shift.« less

  4. 27 CFR 555.202 - Classes of explosive materials.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ..., except for bulk salutes). (c) Blasting agents. (For example, ammonium nitrate-fuel oil and certain water-gels (see also § 555.11). [T.D. ATF-87, 46 FR 40384, Aug. 7, 1981, as amended by T.D. ATF-293, 55 FR 3722, Feb. 5, 1990; T.D. ATF-400, 63 FR 45003, Aug. 24, 1998] ...

  5. Excitation energies from range-separated time-dependent density and density matrix functional theory.

    PubMed

    Pernal, Katarzyna

    2012-05-14

    Time-dependent density functional theory (TD-DFT) in the adiabatic formulation exhibits known failures when applied to predicting excitation energies. One of them is the lack of the doubly excited configurations. On the other hand, the time-dependent theory based on a one-electron reduced density matrix functional (time-dependent density matrix functional theory, TD-DMFT) has proven accurate in determining single and double excitations of H(2) molecule if the exact functional is employed in the adiabatic approximation. We propose a new approach for computing excited state energies that relies on functionals of electron density and one-electron reduced density matrix, where the latter is applied in the long-range region of electron-electron interactions. A similar approach has been recently successfully employed in predicting ground state potential energy curves of diatomic molecules even in the dissociation limit, where static correlation effects are dominating. In the paper, a time-dependent functional theory based on the range-separation of electronic interaction operator is rigorously formulated. To turn the approach into a practical scheme the adiabatic approximation is proposed for the short- and long-range components of the coupling matrix present in the linear response equations. In the end, the problem of finding excitation energies is turned into an eigenproblem for a symmetric matrix. Assignment of obtained excitations is discussed and it is shown how to identify double excitations from the analysis of approximate transition density matrix elements. The proposed method used with the short-range local density approximation (srLDA) and the long-range Buijse-Baerends density matrix functional (lrBB) is applied to H(2) molecule (at equilibrium geometry and in the dissociation limit) and to Be atom. The method accounts for double excitations in the investigated systems but, unfortunately, the accuracy of some of them is poor. The quality of the other excitations is in general much better than that offered by TD-DFT-LDA or TD-DMFT-BB approximations if the range-separation parameter is properly chosen. The latter remains an open problem.

  6. Plasmonic resonances of nanoparticles from large-scale quantum mechanical simulations

    NASA Astrophysics Data System (ADS)

    Zhang, Xu; Xiang, Hongping; Zhang, Mingliang; Lu, Gang

    2017-09-01

    Plasmonic resonance of metallic nanoparticles results from coherent motion of its conduction electrons, driven by incident light. For the nanoparticles less than 10 nm in diameter, localized surface plasmonic resonances become sensitive to the quantum nature of the conduction electrons. Unfortunately, quantum mechanical simulations based on time-dependent Kohn-Sham density functional theory are computationally too expensive to tackle metal particles larger than 2 nm. Herein, we introduce the recently developed time-dependent orbital-free density functional theory (TD-OFDFT) approach which enables large-scale quantum mechanical simulations of plasmonic responses of metallic nanostructures. Using TD-OFDFT, we have performed quantum mechanical simulations to understand size-dependent plasmonic response of Na nanoparticles and plasmonic responses in Na nanoparticle dimers and trimers. An outlook of future development of the TD-OFDFT method is also presented.

  7. 27 CFR 18.51 - Processing material.

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ... 27 Alcohol, Tobacco Products and Firearms 1 2011-04-01 2011-04-01 false Processing material. 18.51 Section 18.51 Alcohol, Tobacco Products and Firearms ALCOHOL AND TOBACCO TAX AND TRADE BUREAU, DEPARTMENT... and Budget under control number 1512-0098) [T.D. ATF-104, 47 FR 23921, June 2, 1982, as amended by T.D...

  8. Ultralow threading dislocation density in GaN epilayer on near-strain-free GaN compliant buffer layer and its applications in hetero-epitaxial LEDs

    PubMed Central

    Shih, Huan-Yu; Shiojiri, Makoto; Chen, Ching-Hsiang; Yu, Sheng-Fu; Ko, Chung-Ting; Yang, Jer-Ren; Lin, Ray-Ming; Chen, Miin-Jang

    2015-01-01

    High threading dislocation (TD) density in GaN-based devices is a long unresolved problem because of the large lattice mismatch between GaN and the substrate, which causes a major obstacle for the further improvement of next-generation high-efficiency solid-state lighting and high-power electronics. Here, we report InGaN/GaN LEDs with ultralow TD density and improved efficiency on a sapphire substrate, on which a near strain-free GaN compliant buffer layer was grown by remote plasma atomic layer deposition. This “compliant” buffer layer is capable of relaxing strain due to the absorption of misfit dislocations in a region within ~10 nm from the interface, leading to a high-quality overlying GaN epilayer with an unusual TD density as low as 2.2 × 105 cm−2. In addition, this GaN compliant buffer layer exhibits excellent uniformity up to a 6” wafer, revealing a promising means to realize large-area GaN hetero-epitaxy for efficient LEDs and high-power transistors. PMID:26329829

  9. Testing of SRS and RFETS Nylon Bag Material

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Laurinat, J.E.

    1998-11-03

    This report compares the effects of radiation and heating on nylon bagout materials used at the Savannah River Site (SRS) and the Rocky Flats Environmental Technology Site (RFETS). Recently, to simplify the processing of sand, slag, and crucible (SS and C), FB-Line has replaced the low-density polyethylene (LDPE) and polyvinyl chloride (PVC) bags normally used to package cans of plutonium-bearing material with nylon bags. LDPE and PVC are not soluble in the nitric acid dissolver solution used in F-Canyon, so cans bagged using these materials had to be repackaged before they were added to the dissolver. Because nylon dissolves inmore » nitric acid, cans bagged in nylon can be charged to the F-Canyon dissolvers without repackaging, thereby reducing handling requirements and personnel exposure. As part of a program to process RFETS SS and C at SRS, RFETS has also begun to use a nylon bagout material. The RFETS bag materials is made from a copolymer of nylon 6 and nylon 6.9, while the SRS material is made from a nylon 6 monomer. In addition, the SRS nylon has an anti-static agent added. The RFETS nylon is slightly softer than the SRS nylon, but does not appear to be as resistant to flex cracks initiated by contact with sharp corners of the inner can containing the SS and C.2 FB-Line Operations has asked for measurement of the effects of radiation and heating on these materials. Specifically, they have requested a comparison of the material properties of the plastics before and after irradiation, a measurement of the amount of outgassing when the plastics are heated, and a calculation of the amount of radiolytic gas generation. Testing was performed on samples taken from material that is currently used in FB-Line (color coded orange) and at RFETS. The requested tests are the same tests previously performed on the original and replacement nylon and LDPE bag materials.3,4,5. To evaluate the effect of irradiation on material properties, tensile stresses and elongations to break w ere compared for unirradiated and irradiated samples. A standard ASTM method for the measurement of tensile plastic properties6 was used. Properties were measured both parallel to the direction of machining (MD) and transverse to the direction of machining (TD). Tensile strength measurements showed that the ultimate strengths of the SRS replacement bag material decreased by 22 percent in the MD orientation and 17 percent in the TD orientation after irradiation with 5 x 106 rad, a dose equivalent to about 8-9 months exposure in a plutonium can. For the RFETS material, the decreases were 23 percent in the MD orientation and 56 percent in the TD orientation. Although the 5 x 106 dose significantly degraded the properties of both materials, their strengths remained superior to those previously measured for LDPE,4 even after irradiation. Elongations to break also decreased, especially for the SRS material. The decrease for the SRS material were 86 percent in the MD orientation and 95 percent in the TD orientation. For the RFETS material, elongations to break decreased at least 18 percent in the MD orientation and 29 percent in the TD orientation. When samples of both the SRS and RFETS materials were heated in a sealed container to the maximum expected storage can temperature of about 95 C, they outgassed at pressures ranging from 16 to 22 psig. These pressure increases would not cause a can to fail. Using a representative G value of 1.6 molecules/100 ev, the amount of outgassing due to radiolysis was calculated to be negligible. In conclusion, it may be stated that the results of the strength tests and the outgassing measurements and calculations demonstrate that the SRS and RFETS replacement bag materials are acceptable substitutes for LDPE with respect to mechanical properties.« less

  10. Friction welding.

    NASA Technical Reports Server (NTRS)

    Moore, T. J.

    1972-01-01

    Results of an exploratory study of the structure and properties of friction welds in Udimet 700 (U-700) and TD-nickel (TD-Ni) bar materials, as well as dissimilar U-700/TD-Ni friction welds. Butt welds were prepared by friction welding 12.7-mm-diam U-700 bars and TD-Ni bars. Specimens for elevated temperature tensile and stress rupture testing were machined after a postweld heat treatment. Friction welding of U-700 shows great potential because the welds were found to be as strong as the parent metal in stress rupture and tensile tests at 760 and 980 C. In addition, the weld line was not detectable by metallographic examination after postheating. Friction welds in TD-Ni or between U-700 and TD-Ni were extremely weak at elevated temperatures. The TD-Ni friction welds could support only 9% as much stress as the base metal for 10-hour stress rupture life at 1090 C. The U-700/TD-Ni weld could sustain only 15% as much stress as the TD-Ni parent metal for a 10-hour stress rupture life at 930 C. Thus friction welding is not a suitable joining method for obtaining high-strength TD-Ni or U-700/TD-Ni weldments.

  11. 27 CFR 555.206 - Location of magazines.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... in the table of distances for storage of explosive materials in § 555.218. (2) Ammonium nitrate and... for the separation of ammonium nitrate and blasting agents in § 555.220. However, the minimum... materials in § 555.218. [T.D. ATF-87, 46 FR 40384, Aug. 7, 1981, as amended by T.D. ATF-293, 55 FR 3722, Feb...

  12. Theoretical design of near - infrared organic compounds

    NASA Astrophysics Data System (ADS)

    Brymora, Katarzyna; Ducasse, Laurent; Dautel, Olivier; Lartigau-Dagron, Christine; Castet, FréDéRic

    The world follows the path of digital development faster than ever before. In consequence, the Human Machine Interfaces (HMI) market is growing as well and it requires some innovations. The goal of our work is to achieve an organic Infra-Red (IR) photodetectors hitting the performance requirements for HMI applications. The quantum chemical calculations are used to guide the synthesis and technology development. In this work, in the framework of density functional theory (DFT) and time-dependent density functional theory (TD-DFT), we consider a large variety of materials exploring small donor-acceptor-donor molecules and copolymers alternating donor and acceptor monomers. We provide a structure-property relationship in view of designing new Near-Infrared (NIR) absorbing organic molecules and polymers.

  13. 77 FR 59541 - Extension of Import Restrictions on Archaeological and Ethnological Materials From Guatemala

    Federal Register 2010, 2011, 2012, 2013, 2014

    2012-09-28

    ... ethnological materials. The Designated List of cultural property described in Treasury Decision (T.D.) 97-81 is... force with respect to the United States (19 U.S.C. 2602(b)). This period may be extended for additional... U.S. Customs Service published Treasury Decision (T.D.) 91-34 in the Federal Register (56 FR 15181...

  14. Development of forming and joining technology for TD-NiCr sheet

    NASA Technical Reports Server (NTRS)

    Torgerson, R. T.

    1973-01-01

    Forming joining techniques and properties data were developed for thin-gage TD-NiCr sheet in the recrystallized and unrecrystallized conditions. Theoretical and actual forming limit data are presented for several gages of each type of material for five forming processes: brake forming, corrugation forming, joggling, dimpling and beading. Recrystallized sheet can be best formed at room temperature, but unrecrystallized sheet requires forming at elevated temperature. Formability is satisfactory with most processes for the longitudinal orientation but poor for the transverse orientation. Dimpling techniques require further development for both material conditions. Data on joining techniques and joint properties are presented for four joining processes: resistance seam welding (solid-state), resistance spot welding (solid-state), resistance spot welding (fusion) and brazing. Resistance seam welded (solid-state) joints with 5t overlap were stronger than parent material for both material conditions when tested in tensile-shear and stress-rupture. Brazing studies resulted in development of NASA 18 braze alloy (Ni-16Cr-15Mo-8Al-4Si) with several properties superior to baseline TD-6 braze alloy, including lower brazing temperture, reduced reaction with Td-Ni-Cr, and higher stress-rupture properties.

  15. Tree Data (TD)

    Treesearch

    Robert E. Keane

    2006-01-01

    The Tree Data (TD) methods are used to sample individual live and dead trees on a fixed-area plot to estimate tree density, size, and age class distributions before and after fire in order to assess tree survival and mortality rates. This method can also be used to sample individual shrubs if they are over 4.5 ft tall. When trees are larger than the user-specified...

  16. Estimating Stand Height and Tree Density in Pinus taeda plantations using in-situ data, airborne LiDAR and k-Nearest Neighbor Imputation.

    PubMed

    Silva, Carlos Alberto; Klauberg, Carine; Hudak, Andrew T; Vierling, Lee A; Liesenberg, Veraldo; Bernett, Luiz G; Scheraiber, Clewerson F; Schoeninger, Emerson R

    2018-01-01

    Accurate forest inventory is of great economic importance to optimize the entire supply chain management in pulp and paper companies. The aim of this study was to estimate stand dominate and mean heights (HD and HM) and tree density (TD) of Pinus taeda plantations located in South Brazil using in-situ measurements, airborne Light Detection and Ranging (LiDAR) data and the non- k-nearest neighbor (k-NN) imputation. Forest inventory attributes and LiDAR derived metrics were calculated at 53 regular sample plots and we used imputation models to retrieve the forest attributes at plot and landscape-levels. The best LiDAR-derived metrics to predict HD, HM and TD were H99TH, HSD, SKE and HMIN. The Imputation model using the selected metrics was more effective for retrieving height than tree density. The model coefficients of determination (adj.R2) and a root mean squared difference (RMSD) for HD, HM and TD were 0.90, 0.94, 0.38m and 6.99, 5.70, 12.92%, respectively. Our results show that LiDAR and k-NN imputation can be used to predict stand heights with high accuracy in Pinus taeda. However, furthers studies need to be realized to improve the accuracy prediction of TD and to evaluate and compare the cost of acquisition and processing of LiDAR data against the conventional inventory procedures.

  17. Exploratory study of friction welds in Udimet 700 and TD-Nickel bar

    NASA Technical Reports Server (NTRS)

    Moore, T. J.

    1971-01-01

    Friction welded butt joints were made in both Udimet 700 and TD-Nickel bar. Also, dissimilar metal friction welds were made between these materials. Friction welding of Udimet 700 shows great promise because the welds were found to be as strong as the parent metal in stress rupture and tensile tests at 760 and 980 C. The weld line was not detectable metallographically in the heat treated condition. Friction welding for TD-Nickel, however, holds little if any promise. TD-Nickel friction weldments could support only 9 percent as much stress as the base metal for a 10-hour stress-rupture life at 1090 C. Dissimilar Udimet 700/TD-Nickel friction welds could sustain only 15 percent as much stress as the TD-Nickel parent metal for a 10-hour rupture life at 930 C.

  18. Using SpaceClaim/TD Direct for Modeling Components with Complex Geometries for the Thermal Desktop-Based Advanced Stirling Radioisotope Generator Model

    NASA Technical Reports Server (NTRS)

    Fabanich, William

    2014-01-01

    SpaceClaim/TD Direct has been used extensively in the development of the Advanced Stirling Radioisotope Generator (ASRG) thermal model. This paper outlines the workflow for that aspect of the task and includes proposed best practices and lessons learned. The ASRG thermal model was developed to predict component temperatures and power output and to provide insight into the prime contractors thermal modeling efforts. The insulation blocks, heat collectors, and cold side adapter flanges (CSAFs) were modeled with this approach. The model was constructed using mostly TD finite difference (FD) surfaces solids. However, some complex geometry could not be reproduced with TD primitives while maintaining the desired degree of geometric fidelity. Using SpaceClaim permitted the import of original CAD files and enabled the defeaturing repair of those geometries. TD Direct (a SpaceClaim add-on from CRTech) adds features that allowed the mark-up of that geometry. These so-called mark-ups control how finite element (FE) meshes were generated and allowed the tagging of features (e.g. edges, solids, surfaces). These tags represent parameters that include: submodels, material properties, material orienters, optical properties, and radiation analysis groups. TD aliases were used for most tags to allow analysis to be performed with a variety of parameter values. Domain-tags were also attached to individual and groups of surfaces and solids to allow them to be used later within TD to populate objects like, for example, heaters and contactors. These tools allow the user to make changes to the geometry in SpaceClaim and then easily synchronize the mesh in TD without having to redefine these objects each time as one would if using TD Mesher.The use of SpaceClaim/TD Direct has helped simplify the process for importing existing geometries and in the creation of high fidelity FE meshes to represent complex parts. It has also saved time and effort in the subsequent analysis.

  19. Effects of Debris Entrainment and Multi-Phase Flow on Plug Loading in an MX Trench.

    DTIC Science & Technology

    1978-09-15

    gas stream of density (pg) and velocity (Vg) is: -., * -) - * 2~ TD FD Pg (V P V) Vp-Vg I CD( TD ) (A.1) 4 where the drag coefficient (CD) is defined by...ATTN: FCPR ATTN: Code L53 , J. Forrest Field Command Naval Facilities Engineering Command Defense Nuclear Agency ATTN: Code 09M22C Livermore Division

  20. Removal of heavy metal ions from wastewaters using dendrimer-functionalized multi-walled carbon nanotubes.

    PubMed

    Iannazzo, Daniela; Pistone, Alessandro; Ziccarelli, Ida; Espro, Claudia; Galvagno, Signorino; Giofré, Salvatore V; Romeo, Roberto; Cicero, Nicola; Bua, Giuseppe D; Lanza, Giuseppe; Legnani, Laura; Chiacchio, Maria A

    2017-06-01

    Dendrimer-functionalized multi-walled carbon nanotubes (MWCNT) for heavy metal ion removal from wastewaters were developed. Triazole dendrimers (TD) were built directly onto the carbon nanotube surface by successive click chemistry reactions affording the zero- and first-generation dendrimer-functionalized MWCNT (MWCNT-TD1 and MWCNT-TD2). The Moedritzer-Irani reaction carried out on the amino groups present on the MWCNT-TD2 sample gave the corresponding α-aminophosphonate nanosystem MWCNT-TD2P. Both MWCNT-TD2 and MWCNT-TD2P nanosystems have been characterized by physical, chemical, and morphological analyses. Their chelating abilities towards the toxic metal ions Pb 2+ , Hg 2+ , and Ni 2+ and the harmless Ca 2+ ion have been experimentally evaluated in the two different sets of experiments and at the salt concentrations of 1 mg/mL or 1 μg/mL by inductively coupled plasma mass spectrometry (ICP-MS). The results of these studies pointed out the interesting chelating behavior for the phosphonated nanosystem towards the Hg 2+ ion. The complexation mode of the best chelating system MWCNT-TD2P with mercury was investigated through density functional theory (DFT) calculations, suggesting a chelation mechanism involving the two oxygen atoms of the phosphate group. The synthesized dendrimers, supported on the multi-walled carbon nanotubes, have shown the potential to be used for the selective toxic metal ion removal and recovery.

  1. Oxidation of TD nickel at 1050 C and 1200 C as compared with three grades of nickel of different purity

    NASA Technical Reports Server (NTRS)

    Lowell, C. E.; Grisaffe, S. J.; Deadmore, D. L.

    1972-01-01

    The isothermal oxidation of three nickels of different purity, Ni-200, Ni-270, and JM-Ni, was compared with that of TD-Ni in air at 1050 and 1200 C. The samples were oxidized as ground, as polished, or as annealed and polished. Weight change, metal loss, scale thickness, oxide morphology, and scale texture were determined. In degree of oxidation, TD-Ni was nearly the same as the higher purity materials, Ni-270 and JM-Ni; and less pure Ni-200 oxidized more than the others. However, in microstructure and scale texture the TD-Ni more closely resembled Ni-200. Grinding only charged the texture of the oxides of Ni_200 and TD-Ni.

  2. Effects of walnut oil on lipid profiles in hyperlipidemic type 2 diabetic patients: a randomized, double-blind, placebo-controlled trial.

    PubMed

    Zibaeenezhad, M J; Farhadi, P; Attar, A; Mosleh, A; Amirmoezi, F; Azimi, A

    2017-04-10

    The role of herbal medicine is now well documented in preventing and controlling diabetes mellitus. The main aim of this study was to evaluate the effects of walnut oil consumption on lipid profiles of hyperlipidemic patients with type 2 diabetes. In a randomized, double-blind, placebo-controlled clinical trial, 100 hyperlipidemic type 2 diabetic patients aged 35-75 years were assigned to receive 15 cc Persian walnut oil or placebo every day for 90 days. The primary outcomes were the lipid profiles. Consumption of walnut oil by type 2 hyperlipidemic diabetic patients resulted in a significant decrease in total cholesterol levels (treatment difference (TD)=-30.04, P<0.001), triglyceride (TG) level (TD=-15.04, P=0.021), low-density lipoprotein (LDL) level (TD=-30.44, P<0.001) and total cholesterol to high-density lipoprotein (HDL) ratio (TD=-0.72, P<0.001) compared to the control group. There was a trend toward increasing HDL level with consumption of walnut oil (TD=2.28, P=0.06). Frequency of patients reaching a LDL level below 100 was higher in the case group (20 vs 0%). Addition of walnut oil in the daily diet of type 2 diabetic patients improves lipid profiles. Thus, it may be associated with a coronary artery disease risk factor modulation. Also, walnut oil may serve as a helpful natural remedy for hyperlipidemic patients with type 2 diabetes.

  3. Effects of oxidation on the plasmonic properties of aluminum nanoclusters.

    PubMed

    Douglas-Gallardo, Oscar A; Soldano, Germán J; Mariscal, Marcelo M; Sánchez, Cristián Gabriel

    2017-11-16

    The scouting of alternative plasmonic materials able to enhance and extend the optical properties of noble metal nanostructures is on the rise. Aluminum is endowed with a set of interesting properties which turn it into an attractive plasmonic material. Here we present the optical and electronic features of different aluminum nanostructures stemming from a multilevel computational study. Molecular Dynamics (MD) simulations using a reactive force field (ReaxFF), carefully validated with Density Functional Theory (DFT), were employed to mimic the oxidation of icosahedral aluminum nanoclusters. Resulting structures with different oxidation degrees were then studied through the Time-Dependent Density Functional Tight Binding (TD-DFTB) method. A similar approach was used in aluminum nanoclusters with a disordered structure to study how the loss of crystallinity affects the optical properties. To the best of our knowledge, this is the first report that addresses this issue from the fully atomistic time-dependent approach by means of two different and powerful simulation tools able to describe quantum and physicochemical properties associated with nanostructured particles.

  4. Strong-field ionization of Li and Be: a time-dependent density functional theory with self-interaction correction

    NASA Astrophysics Data System (ADS)

    Telnov, Dmitry A.; Heslar, John T.; Chu, Shih-I.

    2011-11-01

    In the framework of the time-dependent density functional theory, we have performed 3D calculations of multiphoton ionization of Li and Be atoms by strong near-infrared laser fields. The results for the intensity-dependent probabilities of single and double ionization are presented. We make use of the time-dependent Krieger-Li-Iafrate exchange-correlation potential with self-interaction correction (TD-KLI-SIC). Such a potential possesses an integer discontinuity which improves description of the ionization process. However, we have found that the discontinuity of the TD-KLI-SIC potential is not sufficient to reproduce characteristic feature of double ionization.

  5. Production of near-full density uranium nitride microspheres with a hot isostatic press

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    McMurray, Jacob W.; Kiggans, Jr., Jim O.; Helmreich, Grant W.

    Depleted uranium nitride (UN) kernels with diameters ranging from 420 to 858 microns and theoretical densities (TD) between 87 and 91 percent were postprocessed using a hot isostatic press (HIP) in an argon gas media. This treatment was shown to increase the TD up to above 97%. Uranium nitride is highly reactive with oxygen. Therefore, a novel crucible design was implemented to remove impurities in the argon gas via in situ gettering to avoid oxidation of the UN kernels. The density before and after each HIP procedure was calculated from average weight, volume, and ellipticity determined with established characterization techniquesmore » for particle. Furthermore, micrographs confirmed the nearly full densification of the particles using the gettering approach and HIP processing parameters investigated in this work.« less

  6. 27 CFR 555.23 - List of explosive materials.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... Explosive Materials” (ATF Publication 5400.8) is available at no cost upon request from the ATF Distribution Center (See § 555.21). [T.D. ATF-290, 54 FR 53054, Dec. 27, 1989, as amended by T.D. ATF-446, 66 FR 16602...

  7. Using SpaceClaimTD Direct for Modeling Components with Complex Geometries for the Thermal Desktop-Based Advanced Stirling Radioisotope Generator Model

    NASA Technical Reports Server (NTRS)

    Fabanich, William A., Jr.

    2014-01-01

    SpaceClaim/TD Direct has been used extensively in the development of the Advanced Stirling Radioisotope Generator (ASRG) thermal model. This paper outlines the workflow for that aspect of the task and includes proposed best practices and lessons learned. The ASRG thermal model was developed to predict component temperatures and power output and to provide insight into the prime contractor's thermal modeling efforts. The insulation blocks, heat collectors, and cold side adapter flanges (CSAFs) were modeled with this approach. The model was constructed using mostly TD finite difference (FD) surfaces/solids. However, some complex geometry could not be reproduced with TD primitives while maintaining the desired degree of geometric fidelity. Using SpaceClaim permitted the import of original CAD files and enabled the defeaturing/repair of those geometries. TD Direct (a SpaceClaim add-on from CRTech) adds features that allowed the "mark-up" of that geometry. These so-called "mark-ups" control how finite element (FE) meshes are to be generated through the "tagging" of features (e.g. edges, solids, surfaces). These tags represent parameters that include: submodels, material properties, material orienters, optical properties, and radiation analysis groups. TD aliases were used for most tags to allow analysis to be performed with a variety of parameter values. "Domain-tags" were also attached to individual and groups of surfaces and solids to allow them to be used later within TD to populate objects like, for example, heaters and contactors. These tools allow the user to make changes to the geometry in SpaceClaim and then easily synchronize the mesh in TD without having to redefine the objects each time as one would if using TDMesher. The use of SpaceClaim/TD Direct helps simplify the process for importing existing geometries and in the creation of high fidelity FE meshes to represent complex parts. It also saves time and effort in the subsequent analysis.

  8. Diffusional creep and creep degradation in the dispersion-strengthened alloy TD-NiCr

    NASA Technical Reports Server (NTRS)

    Whittenberger, J. D.

    1972-01-01

    Dispersoid-free regions were observed in TD-NiCr (Ni-20Cr-2ThO2) after slow strain rate testing in air from 1145 to 1590 K. Formation of the dispersoid-free regions appears to be the result of diffusional creep. The net effect of this creep is the degradation of TD-NiCr to a duplex microstructure. Degradation is further enhanced by the formation of voids and integranular oxidation in the thoria-free regions. These regions apparently provided sites for void formation and oxide growth since the strength and oxidation resistance of Ni-20Cr is much less than Ni-20Cr-2ThO2. This localized oxidation does not appear to reduce the static load bearing capacity of TD-NiCr since long stress rupture lives were observed even with heavily oxidized microstructures. But this oxidation does significantly reduce the ductility and impact resistance of the material. Dispersoid-free bands and voids were also observed for two other dispersion strengthened alloys, TD-NiCrAl and IN-853. Thus, it appears that diffusional creep is charactertistic of dispersion-strengthened alloys and can play a major role in the creep degradation of these materials.

  9. Evaluation of various carbon blacks and dispersing agents for use in the preparation of uranium microspheres with carbon

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Hunt, Rodney Dale; Johnson, Jared A.; Collins, Jack Lee

    A comparison study on carbon blacks and dispersing agents was performed to determine their impacts on the final properties of uranium fuel kernels with carbon. The main target compositions in this internal gelation study were 10 and 20 mol % uranium dicarbide (UC 2), which is UC 1.86, with the balance uranium dioxide. After heat treatment at 1900 K in flowing carbon monoxide in argon for 12 h, the density of the kernels produced using a X-energy proprietary carbon suspension, which is commercially available, ranged from 96% to 100% of theoretical density (TD), with full conversion of UC to UCmore » 2 at both carbon concentrations. However, higher carbon concentrations such as a 2.5 mol ratio of carbon to uranium in the feed solutions failed to produce gel spheres with the proprietary carbon suspension. The kernels using our former baseline of Mogul L carbon black and Tamol SN were 90–92% of TD with full conversion of UC to UC 2 at a variety of carbon levels. Raven 5000 carbon black and Tamol SN were used to produce 10 mol % UC2 kernels with 95% of TD. However, an increase in the Raven 5000 concentration led to a kernel density below 90% of TD. Raven 3500 carbon black and Tamol SN were used to make very dense kernels without complete conversion to UC 2. Lastly, the selection of the carbon black and dispersing agent is highly dependent on the desired final properties of the target kernels.« less

  10. Evaluation of various carbon blacks and dispersing agents for use in the preparation of uranium microspheres with carbon

    NASA Astrophysics Data System (ADS)

    Hunt, R. D.; Johnson, J. A.; Collins, J. L.; McMurray, J. W.; Reif, T. J.; Brown, D. R.

    2018-01-01

    A comparison study on carbon blacks and dispersing agents was performed to determine their impacts on the final properties of uranium fuel kernels with carbon. The main target compositions in this internal gelation study were 10 and 20 mol % uranium dicarbide (UC2), which is UC1.86, with the balance uranium dioxide. After heat treatment at 1900 K in flowing carbon monoxide in argon for 12 h, the density of the kernels produced using a X-energy proprietary carbon suspension, which is commercially available, ranged from 96% to 100% of theoretical density (TD), with full conversion of UC to UC2 at both carbon concentrations. However, higher carbon concentrations such as a 2.5 mol ratio of carbon to uranium in the feed solutions failed to produce gel spheres with the proprietary carbon suspension. The kernels using our former baseline of Mogul L carbon black and Tamol SN were 90-92% of TD with full conversion of UC to UC2 at a variety of carbon levels. Raven 5000 carbon black and Tamol SN were used to produce 10 mol % UC2 kernels with 95% of TD. However, an increase in the Raven 5000 concentration led to a kernel density below 90% of TD. Raven 3500 carbon black and Tamol SN were used to make very dense kernels without complete conversion to UC2. The selection of the carbon black and dispersing agent is highly dependent on the desired final properties of the target kernels.

  11. Evaluation of various carbon blacks and dispersing agents for use in the preparation of uranium microspheres with carbon

    DOE PAGES

    Hunt, Rodney Dale; Johnson, Jared A.; Collins, Jack Lee; ...

    2017-10-12

    A comparison study on carbon blacks and dispersing agents was performed to determine their impacts on the final properties of uranium fuel kernels with carbon. The main target compositions in this internal gelation study were 10 and 20 mol % uranium dicarbide (UC 2), which is UC 1.86, with the balance uranium dioxide. After heat treatment at 1900 K in flowing carbon monoxide in argon for 12 h, the density of the kernels produced using a X-energy proprietary carbon suspension, which is commercially available, ranged from 96% to 100% of theoretical density (TD), with full conversion of UC to UCmore » 2 at both carbon concentrations. However, higher carbon concentrations such as a 2.5 mol ratio of carbon to uranium in the feed solutions failed to produce gel spheres with the proprietary carbon suspension. The kernels using our former baseline of Mogul L carbon black and Tamol SN were 90–92% of TD with full conversion of UC to UC 2 at a variety of carbon levels. Raven 5000 carbon black and Tamol SN were used to produce 10 mol % UC2 kernels with 95% of TD. However, an increase in the Raven 5000 concentration led to a kernel density below 90% of TD. Raven 3500 carbon black and Tamol SN were used to make very dense kernels without complete conversion to UC 2. Lastly, the selection of the carbon black and dispersing agent is highly dependent on the desired final properties of the target kernels.« less

  12. 2D laser-collision induced fluorescence in low-pressure argon discharges

    DOE PAGES

    Barnat, E. V.; Weatherford, B. R.

    2015-09-25

    Development and application of laser-collision induced fluorescence (LCIF) diagnostic technique is presented for the use of interrogating argon plasma discharges. Key atomic states of argon utilized for the LCIF method are identified. A simplified two-state collisional radiative model is then used to establish scaling relations between the LCIF, electron density, and reduced electric fields ( E/N). The procedure used to generate, detect and calibrate the LCIF in controlled plasma environments is discussed in detail. LCIF emanating from an argon discharge is then presented for electron densities spanning 10 9 e cm –3 to 10 12 e cm –3 and reducedmore » electric fields spanning 0.1 Td to 40 Td. Lastly, application of the LCIF technique for measuring the spatial distribution of both electron densities and reduced electric field is demonstrated.« less

  13. Regarding the use and misuse of retinal protonated Schiff base photochemistry as a test case for time-dependent density-functional theory

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Valsson, Omar; Filippi, Claudia, E-mail: c.filippi@utwente.nl; Casida, Mark E., E-mail: mark.casida@ujf-grenoble.fr

    2015-04-14

    The excited-state relaxation of retinal protonated Schiff bases (PSBs) is an important test case for biological applications of time-dependent (TD) density-functional theory (DFT). While well-known shortcomings of approximate TD-DFT might seem discouraging for application to PSB relaxation, progress continues to be made in the development of new functionals and of criteria allowing problematic excitations to be identified within the framework of TD-DFT itself. Furthermore, experimental and theoretical ab initio advances have recently lead to a revised understanding of retinal PSB photochemistry, calling for a reappraisal of the performance of TD-DFT in describing this prototypical photoactive system. Here, we re-investigate themore » performance of functionals in (TD-)DFT calculations in light of these new benchmark results, which we extend to larger PSB models. We focus on the ability of the functionals to describe primarily the early skeletal relaxation of the chromophore and investigate how far along the out-of-plane pathways these functionals are able to describe the subsequent rotation around formal single and double bonds. Conventional global hybrid and range-separated hybrid functionals are investigated as the presence of Hartree-Fock exchange reduces problems with charge-transfer excitations as determined by the Peach-Benfield-Helgaker-Tozer Λ criterion and by comparison with multi-reference perturbation theory results. While we confirm that most functionals cannot render the complex photobehavior of the retinal PSB, do we also observe that LC-BLYP gives the best description of the initial part of the photoreaction.« less

  14. Ir-based refractory superalloys by pulse electric current sintering (PECS) process (II prealloyed powder)

    NASA Astrophysics Data System (ADS)

    Huang, C.; Yamabe-Mitarai, Y.; Harada, H.

    2002-02-01

    Five prealloyed powder samples prepared from binary Ir-based refractory superalloys were sintered at 1800 °C for 4 h by Pulse Electric Current Sintering (PECS). No metal loss was observed during sintering. The relative densities of the sintered specimens all exceeded 90% T.D. The best one was Ir-13% Hf with the density of 97.82% T.D. Phases detected in sintered samples were in accordance with the phase diagram as expected. Fractured surfaces were observed in two samples (Ir-13% Hf and Ir-15% Zr). Some improvements obtained by using prealloyed powders instead of elemental powders, which were investigated in the previous studies, were presented.

  15. Investigation of ground state charge transfer complex between paracetamol and p-chloranil through DFT and UV-visible studies

    NASA Astrophysics Data System (ADS)

    Shukla, Madhulata; Srivastava, Nitin; Saha, Satyen

    2012-08-01

    The present report deals with the theoretical investigation on ground state structure and charge transfer (CT) transitions in paracetamol (PA)/p-chloranil (CA) complex using Density Functional Theory (DFT) and Time Dependent Density Functional Theory (TD-DFT) method. It is found that Cdbnd O bond length of p-chloranil increases on complexation with paracetamol along with considerable amount of charge transfer from PA to CA. TD-DFT calculations have been performed to analyse the observed UV-visible spectrum of PA-CA charge transferred complex. Interestingly, in addition to expected CT transition, a weak symmetry relieved π-π* transition in the chloranil is also observed.

  16. Long-range correction for tight-binding TD-DFT

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Humeniuk, Alexander; Mitrić, Roland, E-mail: roland.mitric@uni-wuerzburg.de

    2015-10-07

    We present two improvements to the tight-binding approximation of time-dependent density functional theory (TD-DFTB): First, we add an exact Hartree-Fock exchange term, which is switched on at large distances, to the ground state Hamiltonian and similarly to the coupling matrix that enters the linear response equations for the calculation of excited electronic states. We show that the excitation energies of charge transfer states are improved relative to the standard approach without the long-range correction by testing the method on a set of molecules from the database in Peach et al. [J. Chem. Phys. 128, 044118 (2008)] which are known tomore » exhibit problematic charge transfer states. The degree of spatial overlap between occupied and virtual orbitals indicates where TD-DFTB and long-range corrected TD-DFTB (lc-TD-DFTB) can be expected to produce large errors. Second, we improve the calculation of oscillator strengths. The transition dipoles are obtained from Slater Koster files for the dipole matrix elements between valence orbitals. In particular, excitations localized on a single atom, which appear dark when using Mulliken transition charges, acquire a more realistic oscillator strength in this way. These extensions pave the way for using lc-TD-DFTB to describe the electronic structure of large chromophoric polymers, where uncorrected TD-DFTB fails to describe the high degree of conjugation and produces spurious low-lying charge transfer states.« less

  17. Comparison of Radiation-Induced Normal Lung Tissue Density Changes for Patients From Multiple Institutions Receiving Conventional or Hypofractionated Treatments

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Diot, Quentin, E-mail: quentin.diot@ucdenver.edu; Marks, Lawrence B.; Bentzen, Soren M.

    Purpose: To quantitatively assess changes in computed tomography (CT)–defined normal lung tissue density after conventional and hypofractionated radiation therapy (RT). Methods and Materials: The pre-RT and post-RT CT scans from 118 and 111 patients receiving conventional and hypofractionated RT, respectively, at 3 institutions were registered to each other and to the 3-dimensional dose distribution to quantify dose-dependent changes in normal lung tissue density. Dose-response curves (DRC) for groups of patients receiving conventional and hypofractionated RT were generated for each institution, and the frequency of density changes >80 Hounsfield Units (HU) was modeled depending on the fractionation type using a Probitmore » model for different follow-up times. Results: For the pooled data from all institutions, there were significant differences in the DRC between the conventional and hypofractionated groups; the respective doses resulting in 50% complication risk (TD{sub 50}) were 62 Gy (95% confidence interval [CI] 57-67) versus 36 Gy (CI 33-39) at <6 months, 48 Gy (CI 46-51) versus 31 Gy (CI 28-33) at 6-12 months, and 47 Gy (CI 45-49) versus 35 Gy (32-37) at >12 months. The corresponding m values (slope of the DRC) were 0.52 (CI 0.46-0.59) versus 0.31 (CI 0.28-0.34) at <6 months, 0.46 (CI 0.42-0.51) versus 0.30 (CI 0.26-0.34) at 6-12 months, and 0.45 (CI 0.42-0.50) versus 0.31 (CI 0.27-0.35) at >12 months (P<.05 for all comparisons). Conclusion: Compared with conventional fractionation, hypofractionation has a lower TD{sub 50} and m value, both suggesting an increased degree of normal tissue density sensitivity with hypofractionation.« less

  18. Molecular design and theoretical characterization of benzodithiophene based organic photovoltaic materials

    NASA Astrophysics Data System (ADS)

    Bhattacharya, Labanya; Sahu, Sridhar

    2018-05-01

    Two different oligomers, containing methyl substituted Benzodithiophene (BDT) as donor unit, fluorinated thiophene as the π-bridge unit and two different kinds of acceptors based on fluorinated benzothiadiazole, fluorinated benzoselenadiazole units are designed for bulk heterojunction (BHJ) organic solar cell (OSC). The ground and excited state properties of those donor-π-acceptor-π-donor (D-π-A-π-D) oligomeric configurations are characterized via density functional (DFT) and time dependent density functional theory (TD-DFT). The parameters such as dipole moment (ρ), chemical potential (µ), electronegativity (χ), frontier molecular orbital (FMO) analysis, HOMO-LUMO gap, open circuit voltage (Voc) and driving force (ΔE) are calculated to analyze geometrical, electronic structural, quantum chemical and photovoltaic properties of the compounds. In addition, optical absorption spectra are also presented for the optical characterization of the compounds.

  19. Nuclear structure and dynamics with density functional theory

    NASA Astrophysics Data System (ADS)

    Stetcu, Ionel

    2015-10-01

    Even in the absence of ab initio methods capable of tackling heavy nuclei without restrictions, one can obtain an ab initio description of ground-state properties by means of the density functional theory (DFT), and its extension to superfluid systems in its local variant, the superfluid local density approximation (SLDA). Information about the properties of excited states can be obtained in the same framework by using an extension to the time-dependent (TD) phenomena. Unlike other approaches in which the nuclear structure information is used as a separate input into reaction models, the TD approach treats on the same footing the nuclear structure and dynamics, and is well suited to provide more reliable description for a large number of processes involving heavy nuclei, from the nuclear response to electroweak probes, to nuclear reactions, such as neutron-induced reactions, or nuclear fusion and fission. Such processes, sometimes part of integrated nuclear systems, have important applications in astrophysics, energy production, global security, etc. In this talk, I will present the simulation of a simple reaction, that is the Coulomb excitation of a 238U nucleus, and discuss the application of the TD-DFT formalism to the description of induced fission. I gratefully acknowledge partial support of the U.S. Department of Energy through an Early Career Award of the LANL/LDRD Program.

  20. Structural evolution under uniaxial drawing of Poly(D, L-lactide) Films

    NASA Astrophysics Data System (ADS)

    Stoclet, Grégory; Lefebvre, Jean-Marc; Seguela, Roland

    2009-03-01

    Aliphatic polyesters are an important class of biodegradable polymers. They have drawn particular attention in the last few years as food packaging materials because they can be derived from renewable resources. Among this family, polylactide (PLA) is considered as one of the most promising ``green'' polymer for use as a substitute to petroleum-based polymers. In the present work, we investigate the mechanical behaviour of amorphous poly(D, L-lactide) films in relation to the structural evolution upon stretching at various draw temperatures (Td) above the glass transition temperature. Examination of the drawing behaviour shows that PLA initially behaves like a rubbery material until a true strain of the order of 1. Strain hardening occurs beyond this strain level, up to film fracture. Such strain hardening is generally ascribed to a strain induced crystallization phenomenon. In the present case, it is clearly more pronounced for Td = 90 C than for Td = 70 C. The corresponding structural evolutions are investigated by means of WAXS. The diffraction patterns reveal the marked influence of draw temperature. Indeed for Td = 70 C a mesophase is induced whereas strain-induced crystallisation takes place at Td = 90 C. Further work is in progress, in order to elucidate mesophase development and mechanical response.

  1. Modeling Excited States in TiO2 Nanoparticles: On the Accuracy of a TD-DFT Based Description

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Berardo, Enrico; Hu, Hanshi; Shevlin, S. A.

    2014-03-11

    We have investigated the suitability of Time-Dependent Density Functional Theory (TD-DFT) to describe vertical low-energy excitations in naked and hydrated titanium dioxide nanoparticles through a comparison with results from Equation-of-Motion Coupled Cluster (EOM-CC) quantum chemistry methods. We demonstrate that for most TiO2 nanoparticles TD-DFT calculations with commonly used exchange-correlation (XC-)potentials (e.g. B3LYP) and EOM-CC methods give qualitatively similar results. Importantly, however, we also show that for an important subset of structures, TD-DFT gives qualitatively different results depending upon the XC-potential used and that in this case only TD-CAM-B3LYP and TD-BHLYP calculations yield results that are consistent with those obtained usingmore » EOM-CC theory. Moreover, we demonstrate that the discrepancies for such structures arise from a particular combination of defects, excitations involving which are charge-transfer excitations and hence are poorly described by XC-potentials that contain no or low fractions of Hartree-Fock like exchange. Finally, we discuss that such defects are readily healed in the presence of ubiquitously present water and that as a result the description of vertical low-energy excitations for hydrated TiO2 nanoparticles is hence non-problematic.« less

  2. The influence of coordinated defects on inhomogeneous broadening in cubic lattices

    NASA Astrophysics Data System (ADS)

    Matheson, P. L.; Sullivan, Francis P.; Evenson, William E.

    2016-12-01

    The joint probability distribution function (JPDF) of electric field gradient (EFG) tensor components in cubic materials is dominated by coordinated pairings of defects in shells near probe nuclei. The contributions from these inner shell combinations and their surrounding structures contain the essential physics that determine the PAC-relevant quantities derived from them. The JPDF can be used to predict the nature of inhomogeneous broadening (IHB) in perturbed angular correlation (PAC) experiments by modeling the G 2 spectrum and finding expectation values for V zz and η. The ease with which this can be done depends upon the representation of the JPDF. Expanding on an earlier work by Czjzek et al. (Hyperfine Interact. 14, 189-194, 1983), Evenson et al. (Hyperfine Interact. 237, 119, 2016) provide a set of coordinates constructed from the EFG tensor invariants they named W 1 and W 2. Using this parameterization, the JPDF in cubic structures was constructed using a point charge model in which a single trapped defect (TD) is the nearest neighbor to a probe nucleus. Individual defects on nearby lattice sites pair with the TD to provide a locus of points in the W 1- W 2 plane around which an amorphous-like distribution of probability density grows. Interestingly, however, marginal, separable PDFs appear adequate to model IHB relevant cases. We present cases from simulations in cubic materials illustrating the importance of these near-shell coordinations.

  3. Increasing the applicability of density functional theory. V. X-ray absorption spectra with ionization potential corrected exchange and correlation potentials.

    PubMed

    Verma, Prakash; Bartlett, Rodney J

    2016-07-21

    Core excitation energies are computed with time-dependent density functional theory (TD-DFT) using the ionization energy corrected exchange and correlation potential QTP(0,0). QTP(0,0) provides C, N, and O K-edge spectra to about an electron volt. A mean absolute error (MAE) of 0.77 and a maximum error of 2.6 eV is observed for QTP(0,0) for many small molecules. TD-DFT based on QTP (0,0) is then used to describe the core-excitation spectra of the 22 amino acids. TD-DFT with conventional functionals greatly underestimates core excitation energies, largely due to the significant error in the Kohn-Sham occupied eigenvalues. To the contrary, the ionization energy corrected potential, QTP(0,0), provides excellent approximations (MAE of 0.53 eV) for core ionization energies as eigenvalues of the Kohn-Sham equations. As a consequence, core excitation energies are accurately described with QTP(0,0), as are the core ionization energies important in X-ray photoionization spectra or electron spectroscopy for chemical analysis.

  4. Dislocation structure in textured zirconium tensile-deformed along rolling and transverse directions determined by X-ray diffraction line profile analysis

    NASA Astrophysics Data System (ADS)

    Fan, Zhijian; Jóni, Bertalan; Xie, Lei; Ribárik, Gábor; Ungár, Tamás

    2018-04-01

    Specimens of cold-rolled zirconium were tensile-deformed along the rolling (RD) and the transverse (TD) directions. The stress-strain curves revealed a strong texture dependence. High resolution X-ray line profile analysis was used to determine the prevailing active slip-systems in the specimens with different textures. The reflections in the X-ray diffraction patterns were separated into two groups. One group corresponds to the major and the other group to the random texture component, respectively. The dislocation densities, the subgrain size and the prevailing active slip-systems were evaluated by using the convolutional multiple whole profile (CMWP) procedure. These microstructure parameters were evaluated separately in the two groups of reflections corresponding to the two different texture components. Significant differences were found in both, the evolution of dislocation densities and the development of the fractions of and type slip systems in the RD and TD specimens during tensile deformation. The differences between the RD and TD stress-strain curves are discussed in terms of the differences of the microstructure evolution.

  5. Metallographic examination of TD-nickel base alloys. [thermal and chemical etching technique evaluation

    NASA Technical Reports Server (NTRS)

    Kane, R. D.; Petrovic, J. J.; Ebert, L. J.

    1975-01-01

    Techniques are evaluated for chemical, electrochemical, and thermal etching of thoria dispersed (TD) nickel alloys. An electrochemical etch is described which yielded good results only for large grain sizes of TD-nickel. Two types of thermal etches are assessed for TD-nickel: an oxidation etch and vacuum annealing of a polished specimen to produce an etch. It is shown that the first etch was somewhat dependent on sample orientation with respect to the processing direction, the second technique was not sensitive to specimen orientation or grain size, and neither method appear to alter the innate grain structure when the materials were fully annealed prior to etching. An electrochemical etch is described which was used to observe the microstructures in TD-NiCr, and a thermal-oxidation etch is shown to produce better detail of grain boundaries and to have excellent etching behavior over the entire range of grain sizes of the sample.

  6. Singlet-triplet splittings from the virial theorem and single-particle excitation energies

    NASA Astrophysics Data System (ADS)

    Becke, Axel D.

    2018-01-01

    The zeroth-order (uncorrelated) singlet-triplet energy difference in single-particle excited configurations is 2Kif, where Kif is the Coulomb self-energy of the product of the transition orbitals. Here we present a non-empirical, virial-theorem argument that the correlated singlet-triplet energy difference should be half of this, namely, Kif. This incredibly simple result gives vertical HOMO-LUMO excitation energies in small-molecule benchmarks as good as the popular TD-B3LYP time-dependent approach to excited states. For linear acenes and nonlinear polycyclic aromatic hydrocarbons, the performance is significantly better than TD-B3LYP. In addition to the virial theorem, the derivation borrows intuitive pair-density concepts from density-functional theory.

  7. Synthesis, maturation and extracellular release of procathepsin D as influenced by cell proliferation or transformation.

    PubMed

    Isidoro, C; Demoz, M; De Stefanis, D; Baccino, F M; Bonelli, G

    1995-12-11

    The relationship between cell growth and intra- and extracellular accumulation of cathepsin D (CD), a lysosomal endopeptidase involved in cell protein breakdown, was examined in cultures of normal and transformed BALB/c mouse 3T3 fibroblasts grown at various cell densities. In crowded cultures of normal 3T3 cells (doubling time, Td, 53 hr) intracellular CD activity was 2-fold higher than in sparse, rapidly-growing (Td, 27 hr) cultures. In uncrowded (Td, 18 hr) and crowded (Td, 32 hr) cultures of benzo[a]pyrene-transformed cells intracellular CD levels were one third and two thirds, respectively, of those measured in hyperconfluent 3T3 cultures. Regardless of cell density, SV-40-virus-transformed cells (Td, 12 hr) contained one third of CD levels found in hyperconfluent 3T3 cells. Both transformed cell lines released into the medium a higher proportion of CD, compared with their untransformed counterpart, yet the amount secreted was not sufficient to account for the reduced intracellular level of the enzyme. Serum withdrawal induced a marked increase of both intra- and extracellular levels of CD activity. In both normal and virally or chemically transformed 3T3 cells CD comprised a precursor (52 kDa) and processed mature polypeptides; the latter were mostly represented by a 48-kDa peptide, but a minor part was in a double-chain form (31 and 16 kDa respectively). The proportion of mature enzyme vs. precursor was much higher in confluent, slowly-growing cells than in fast-growing cells, whether normal or transformed. In the latter, conversion of mature 48-kDa peptide into the double-chain form occurred more efficiently.

  8. Synthesis, molecular structure, vibrational spectroscopy, optical investigation and DFT study of a novel hybrid material: 3,3‧-diammoniumdiphenylsulfone hexachloridostannate monohydrate

    NASA Astrophysics Data System (ADS)

    Kessentini, A.; Dammak, T.; Belhouchet, M.

    2017-12-01

    In his work we investigate a new halogenotin (IV) organic inorganic material. The structure, determined by single-crystal X-ray diffraction at 293 K of 3,3‧-diammoniumdiphenylsulfone hexachloridostannate monohydrate abbreviated 3,3‧(DDS)SnCl6, can be viewed as inorganic layers built from (SnCl6)2- octahedra and H2O molecules, between which, the organic entities [C12H14N2O2S]2+ are inserted. Experimental room-temperature X-ray studies were supported by theoretical methods using density functional theory (DFT). The detailed examination of the vibrational spectra of our material was correlated by DFT calculation using the unit cell parameters obtained from the experiment data. The optical properties in the UV-visible region have been explored by the UV-visible absorption. This material shows a single absorption band centred at 325 nm (318 eV). The energy difference between Occupied, HOMO and Lowest Unoccupied, LUMO orbital which is called energy gap can be used to predict the strength and stability of metal complexes, as well as in determining molecular electrical transport properties. For the calculation of excitation energies in the optical studies we used Time-Dependent Density Functional Theory (TD-DFT). In addition, Mulliken population method and molecular electrostatic potential (MEP) of the title material have been theoretically studied by GAUSSIAN 03 package.

  9. Non-monotonicity of Trace Distance Under Tensor Products

    NASA Astrophysics Data System (ADS)

    Maziero, Jonas

    2015-10-01

    The trace distance (TD) possesses several of the good properties required for a faithful distance measure in the quantum state space. Despite its importance and ubiquitous use in quantum information science, one of its questionable features, its possible non-monotonicity under taking tensor products of its arguments (NMuTP), has been hitherto unexplored. In this article, we advance analytical and numerical investigations of this issue considering different classes of states living in a discrete and finite dimensional Hilbert space. Our results reveal that although this property of TD does not show up for pure states and for some particular classes of mixed states, it is present in a non-negligible fraction of the regarded density operators. Hence, even though the percentage of quartets of states leading to the NMuTP drawback of TD and its strength decrease as the system's dimension grows, this property of TD must be taken into account before using it as a figure of merit for distinguishing mixed quantum states.

  10. Computational studies of molecular charge transfer complexes of heterocyclic 4-methylepyridine-2-azomethine-p-benzene derivatives with picric acid and m-dinitrobenzene.

    PubMed

    Al-Harbi, L M; El-Mossalamy, E H; Obaid, A Y; Al-Jedaani, A H

    2014-01-01

    Charge transfer complexes of substituted aryl Schiff bases as donors with picric acid and m-dinitrobenzene as acceptors were investigated by using computational analysis calculated by Configuration Interaction Singles Hartree-Fock (CIS-HF) at standard 6-31G∗ basis set and Time-Dependent Density-Functional Theory (TD-DFT) levels of theory at standard 6-31G∗∗ basis set, infrared spectra, visible and nuclear magnetic resonance spectra are investigated. The optimized geometries and vibrational frequencies were evaluated. The energy and oscillator strength were calculated by Configuration Interaction Singles Hartree-Fock method (CIS-HF) and the Time-Dependent Density-Functional Theory (TD-DFT) results. Electronic properties, such as HOMO and LUMO energies and band gaps of CTCs set, were studied by the Time-Dependent density functional theory with Becke-Lee-Young-Parr (B3LYP) composite exchange correlation functional and by Configuration Interaction Singles Hartree-Fock method (CIS-HF). The ionization potential Ip and electron affinity EA were calculated by PM3, HF and DFT methods. The columbic force was calculated theoretically by using (CIS-HF and TD-DFT) methods. This study confirms that the theoretical calculation of vibrational frequencies for (aryl Schiff bases--(m-dinitrobenzene and picric acid)) complexes are quite useful for the vibrational assignment and for predicting new vibrational frequencies. Copyright © 2013 Elsevier B.V. All rights reserved.

  11. Design Knowledge and Teacher-Student Interactions in an Inventive Construction Task

    ERIC Educational Resources Information Center

    Esjeholm, Bjørn-Tore; Bungum, Berit

    2013-01-01

    The teacher plays an important role in the Technology and Design (T&D) classroom in terms of guiding students in their design process. By using concepts developed within engineering philosophy along with a framework for teacher-student interactions the design process in a T&D classroom is classified. The material shows that four of six…

  12. Effect of defects on the electrical/optical performance of gallium nitride based junction devices

    NASA Astrophysics Data System (ADS)

    Ferdous, Mohammad Shahriar

    Commercial GaN based electronic and optoelectronic devices possess a high density (107-109 cm-2) of threading dislocations (TDs) because of the large mismatch in the lattice constant and the thermal expansion coefficient between the epitaxial layer structure and the substrate. In spite of these dislocations, high brightness light emitting diodes (LEDs) utilizing InGaN or AlGaN multiple quantum wells (MQWs) and with an external quantum efficiency of more than 40%, have already been achieved. This high external quantum efficiency in the presence of a high density of dislocations has been explained by carrier localization induced by indium fluctuations in the quantum well. TDs have been found to increase the reverse leakage current in InGaN based LEDs and to shorten the operating lifetime of InGaN MQW/GaN/AlGaN laser diodes. Thus it is important that the TD density is further reduced. It remains unclear how the TDs interact with the device to cause the effects mentioned above, hence the careful and precise characterization of threading defects and their effects on the electrical and optical performances of InGaN/GaN MQW LEDs is needed. This investigation will be useful not only from the point of view of device optimization but also to develop a clear understanding of the physical processes associated with TDs and especially with their effect on leakage current. We have employed photoelectrochemical (PEC) etching to accurately measure the dislocation density initially in home-grown GaN-based epitaxial structures and recently in InGaN/GaN MQW LEDs fabricated from commercial grade epitaxial structures that were supplied by our industrial collaborators. Measuring the electrical and electroluminescence (EL) characteristics of these devices has revealed correlations between some aspects of the LED behavior and the TD density, and promises to allow a deeper understanding of the role of threading dislocations to be elucidated. We observed that the LED reverse leakage current increased exponentially, and electroluminescence intensity decreased by 22%, as the TD density in the LEDs increased from 1.7 x 107 cm-2 to 2 x 108 cm-2. Forward voltage remained almost constant with the increase of TD density. A model of carrier conduction via hopping through defect related states, was found to provide an excellent fit to the experimental I-V data and provides a useful basis for understanding carrier conduction in the presence of TDs.

  13. Multiresolution quantum chemistry in multiwavelet bases: excited states from time-dependent Hartree–Fock and density functional theory via linear response

    DOE PAGES

    Yanai, Takeshi; Fann, George I.; Beylkin, Gregory; ...

    2015-02-25

    Using the fully numerical method for time-dependent Hartree–Fock and density functional theory (TD-HF/DFT) with the Tamm–Dancoff (TD) approximation we use a multiresolution analysis (MRA) approach to present our findings. From a reformulation with effective use of the density matrix operator, we obtain a general form of the HF/DFT linear response equation in the first quantization formalism. It can be readily rewritten as an integral equation with the bound-state Helmholtz (BSH) kernel for the Green's function. The MRA implementation of the resultant equation permits excited state calculations without virtual orbitals. Moreover, the integral equation is efficiently and adaptively solved using amore » numerical multiresolution solver with multiwavelet bases. Our implementation of the TD-HF/DFT methods is applied for calculating the excitation energies of H 2, Be, N 2, H 2O, and C 2H 4 molecules. The numerical errors of the calculated excitation energies converge in proportion to the residuals of the equation in the molecular orbitals and response functions. The energies of the excited states at a variety of length scales ranging from short-range valence excitations to long-range Rydberg-type ones are consistently accurate. It is shown that the multiresolution calculations yield the correct exponential asymptotic tails for the response functions, whereas those computed with Gaussian basis functions are too diffuse or decay too rapidly. Finally, we introduce a simple asymptotic correction to the local spin-density approximation (LSDA) so that in the TDDFT calculations, the excited states are correctly bound.« less

  14. New Techniques for Thermo-electrochemical Analysis of Lithium-ion Batteries for Space Applications

    NASA Technical Reports Server (NTRS)

    Walker, William; Ardebili, H.

    2013-01-01

    The overall goal of this study was achieved: Replicated the numerical assessment performed by Chen et. al. (2005). Displayed the ability of Thermal Desktop to be coupled with thermo-electrochemical analysis techniques. such that the local heat generated on the cells is a function of the model itself using logic blocks and arrays. Differences in the TD temperature vs. depth of discharge profiles and Chen's was most likely due to differences in two primary areas: Contact regions and conductance values. Differences in density and specific heat values. center dot The model results are highly dependent on the accuracy of the material properties with respect to the multiple layers of an individual cell.

  15. Computational screening of organic materials towards improved photovoltaic properties

    NASA Astrophysics Data System (ADS)

    Dai, Shuo; Olivares-Amaya, Roberto; Amador-Bedolla, Carlos; Aspuru-Guzik, Alan; Borunda, Mario

    2015-03-01

    The world today faces an energy crisis that is an obstruction to the development of the human civilization. One of the most promising solutions is solar energy harvested by economical solar cells. Being the third generation of solar cell materials, organic photovoltaic (OPV) materials is now under active development from both theoretical and experimental points of view. In this study, we constructed a parameter to select the desired molecules based on their optical spectra performance. We applied it to investigate a large collection of potential OPV materials, which were from the CEPDB database set up by the Harvard Clean Energy Project. Time dependent density functional theory (TD-DFT) modeling was used to calculate the absorption spectra of the molecules. Then based on the parameter, we screened out the top performing molecules for their potential OPV usage and suggested experimental efforts toward their synthesis. In addition, from those molecules, we summarized the functional groups that provided molecules certain spectrum capability. It is hoped that useful information could be mined out to provide hints to molecular design of OPV materials.

  16. Effect of deposition temperature on morphological, magnetic and elastic properties of ultrathin Co49Pt51 films

    NASA Astrophysics Data System (ADS)

    Si Abdallah, F.; Chérif, S. M.; Bouamama, Kh.; Roussigné, Y.; Hsu, J.-H.

    2018-03-01

    Morphological, magnetic and elastic properties of 5 nm-thick Co49Pt51 films, sputtered on glass substrates, with 20 nm-thick Ta (seed) and Pt (buffer) layers were studied as function of the deposition temperature Td ranging between room temperature and 350° C. Atomic and magnetic force microscopy, vibrating sample magnetometer and Brillouin light scattering techniques were used to investigate the root mean square (RMS) roughness, the magnetic domain configuration, the coercive field (Hc), the perpendicular magnetic anisotropy (PMA), and the dynamic magnetic and elastic properties of the films with Td. The results show that surface uniformity was enhanced since the RMS roughness decreases with Td while magnetic domains typical of films with high PMA are observed. Hc and PMA are found to sensibly increase with Td. The dynamic magnetization behavior is characterized by magnetic modes related with the co-existence of hard and soft magnetic areas within the samples. The elastic properties of the stack were first analyzed by means of a model describing the main variation of the elastic wave frequencies within the frame of weighted average thickness, density, Young's modulus and Poisson coefficient of all the layers constituting the stacks. However, while Hc and PMA keep increasing with Td, a more precise experimental analysis of the mechanical behavior shows that the group velocity starts increasing and finally decreases with Td, suggesting that knowledge of the influence of Td on the mechanical properties of each individual layer composing the stack is required to obtain a more accurate analysis.

  17. AR and TD Fossil Energy Materials Program. Quarterly progress report for the period ending December 31, 1981

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Not Available

    1982-04-01

    The ORNL Fossil Energy Materials Program Office compiles and issues this combined quarterly progress report from camera-ready copies submitted by each of the participating subcontractor organizations. This report of activities on the program is organized in accordance with a work breakdown structure defined in the AR and TD Fossil Energy Materials Program Plan for FY 1982-1986 in which projects are organized according to fossil energy technologies. This report is divided into parts and chapters with each part describing projects related to a particular fossil energy technology. Chapters within a part provide details of the various projects associated with that technology.more » We hope this series of AR and TD Fossil Energy Materials Program quarterly progress reports will aid in the dissemination of information developed on the program. Plans for the program will be issued annually. A draft of the program plan for FY 1982 to 1986 has been prepared and is in the review process. The implementation of these plans will be reflected by these quarterly progress reports, and this dissemination of information will bw augmented by topical or final reports as appropriate.« less

  18. Experimental and TD-DFT study of optical absorption of six explosive molecules: RDX, HMX, PETN, TNT, TATP, and HMTD.

    PubMed

    Cooper, Jason K; Grant, Christian D; Zhang, Jin Z

    2013-07-25

    Time dependent density function theory (TD-DFT) has been utilized to calculate the excitation energies and oscillator strengths of six common explosives: RDX (1,3,5-trinitroperhydro-1,3,5-triazine), β-HMX (octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine), TATP (triacetone triperoxide), HMTD (hexamethylene triperoxide diamine), TNT (2,4,6-trinitrotoluene), and PETN (pentaerythritol tetranitrate). The results were compared to experimental UV-vis absorption spectra collected in acetonitrile. Four computational methods were tested including: B3LYP, CAM-B3LYP, ωB97XD, and PBE0. PBE0 outperforms the other methods tested. Basis set effects on the electronic energies and oscillator strengths were evaluated with 6-31G(d), 6-31+G(d), 6-31+G(d,p), and 6-311+G(d,p). The minimal basis set required was 6-31+G(d); however, additional calculations were performed with 6-311+G(d,p). For each molecule studied, the natural transition orbitals (NTOs) were reported for the most prominent singlet excitations. The TD-DFT results have been combined with the IPv calculated by CBS-QB3 to construct energy level diagrams for the six compounds. The results suggest optimization approaches for fluorescence based detection methods for these explosives by guiding materials selections for optimal band alignment between fluorescent probe and explosive analyte. Also, the role of the TNT Meisenheimer complex formation and the resulting electronic structure thereof on of the quenching mechanism of II-VI semiconductors is discussed.

  19. Comparison of a novel TiO₂/diatomite composite and pure TiO₂ for the purification of phosvitin phosphopeptides.

    PubMed

    Zhang, Yang; Li, Junhua; Niu, Fuge; Sun, Jun; Dou, Yuan; Liu, Yuntao; Su, Yujie; Zhou, Bei; Xu, Qinqin; Yang, Yanjun

    2014-06-01

    A novel TiO2/diatomite composite (TD) was prepared and then characterized by scanning electron microscope (SEM) and Fourier Transform Infrared (FTIR). The results of SEM showed that after modification, the porous surface of diatomite was covered with TiO2. Both diatomite and TD had clear disc-shaped structures with average grain diameters of around 25 μm. Then TD and pure TiO2 were applied in the purification of phosvitin phosphopeptides (PPPs) from the digest of egg yolk protein, and a comparative study of adsorption properties of PPPs on TD and TiO2 was performed. In the study of adsorption kinetics, the adsorption equilibrium of PPPs on TD and TiO2 fitted well with the Langmuir model, and the time needed to reach adsorption equilibrium were both around 10 min. The maximum dynamic adsorption capacity of TD (8.15 mg/g) was higher than that of TiO2 (4.96 mg/g). The results of repeated use showed that TD and TiO2 were very stable after being subjected to ten repeated adsorption-elution cycles, and TD could easily be separated from aqueous solution by filtration. On the other hand, the present synthetic technology of TD was very simple, cost-effective, organic solvent-free and available for large-scale preparation. Thus, this separation method not only brings great advantages in the purification of PPPs from egg yolk protein but also provides a promising purification material for the enrichment of phosphopeptides in proteomic researches. Copyright © 2014 Elsevier B.V. All rights reserved.

  20. Increasing dietary lysine increases final pH and decreases drip loss of broiler breast meat.

    PubMed

    Berri, C; Besnard, J; Relandeau, C

    2008-03-01

    Responses to increased dietary Lys concentrations were evaluated on 1,584 Ross 308 male broilers between 21 and 42 d of age housed according to 2 bird densities. The experimental design was composed of 8 factorial treatments: 2 bird densities (22 or 44 broilers/ 1.7 m(2) pen) x 4 true digestible (TD) Lys levels (0.83, 0.93, 1.03, and 1.13%). There were 6 repetitions per treatment. Birds were weighed individually at d 21 and 42. Feed consumption was recorded per pen. Body weight gain and feed conversion were calculated over the experimental period. Forty-eight broilers per treatment were dissected at 42 d of age. Final pH and drip loss during storage were measured on the pectoralis major. Density adversely affected feed intake (169 +/- 1 and 160 +/- 1 g/d with 22 and 44 birds per pen, respectively, P < 0.05), growth rate (97.4 +/- 0.5 and 91.0 +/- 0.7 g/d, P < 0.05), and feed conversion (1.730 +/- 0.008 and 1.760 +/- 0.006, P < 0.05). Except for feed intake, there was no interaction between the effects of bird density and dietary Lys. An increase in dietary TD Lys from 0.83 to 0.93% resulted in an increased growth rate (from 91.8 +/- 1.6 to 95.5 +/- 0.8 g/d, P < 0.05), improved feed conversion (from 1.783 +/- 0.008 to 1.742 +/- 0.009, P < 0.05), and increased breast meat yield (22.0 +/- 0.1% to 22.7 +/- 0.2%, P < 0.01). Performance and body composition traits were not significantly improved for concentrations of TD Lys higher than 0.93%. However, final breast pH increased from 0.83 up to 1.03% TD Lys in the diet (6.02 +/- 0.01 vs. 5.91 +/- 0.01, P < 0.05), and drip loss correlatively decreased (0.85 +/- 0.03% vs. 1.10 +/- 0.06, P < 0.05). This result opens new way of research for the definition of an amino acid requirement and on metabolic pathways involved in variations of breast muscle pH.

  1. A promising tritium breeding material: Nanostructured 2Li2TiO3-Li4SiO4 biphasic ceramic pebbles

    NASA Astrophysics Data System (ADS)

    Dang, Chen; Yang, Mao; Gong, Yichao; Feng, Lan; Wang, Hailiang; Shi, Yanli; Shi, Qiwu; Qi, Jianqi; Lu, Tiecheng

    2018-03-01

    As an advanced tritium breeder material for the fusion reactor blanket of the International Thermonuclear Experimental Reactor (ITER), Li2TiO3-Li4SiO4 biphasic ceramic has attracted widely attention due to its merits. In this paper, the uniform precursor powders were prepared by hydrothermal method, and nanostructured 2Li2TiO3-Li4SiO4 biphasic ceramic pebbles were fabricated by an indirect wet method at the first time. In addition, the composition dependence (x/y) of their microstructure characteristics and mechanical properties were investigated. The results indicated that the crush load of biphasic ceramic pebbles was better than that of single phase ceramic pebbles under identical conditions. The 2Li2TiO3-Li4SiO4 ceramic pebbles have good morphology, small grain size (90 nm), satisfactory crush load (37.8 N) and relative density (81.8 %T.D.), which could be a promising breeding material in the future fusion reactor.

  2. Computational study on the effects of substituent and heteroatom on physical properties and solar cell performance in donor-acceptor conjugated polymers based on benzodithiophene.

    PubMed

    Zhang, Lvyong; Shen, Wei; He, Rongxing; Liu, Xiaorui; Fu, Zhiyong; Li, Ming

    2014-11-01

    Computationally driven material design has attracted increasing interest to accelerate the search for optimal conjugated donor materials in bulk heterojunction organic solar cells. A series of novel copolymers containing benzo[1,2-b:4,5-b']dithiophene (BDT) and thieno[3,4-c]pyrrole-4,6-dione (TPD) derivatives were simulated by density functional theory (DFT) and time-dependent density functional theory (TD-DFT). We performed a systematic study on the influences on molecular geometry parameters, electronic properties, optical properties, photovoltaic performances, and intermolecular stacking as well as hole mobility when different chalcogenophenes in TPD derivatives were used and functional groups with different electron-withdrawing abilities such as alkyl, fluorine, sufonyl, and cyano were introduced to the nitrogen positions in electron-deficient units. The substitution position of electron-withdrawing groups may cause little steric hindrance to the neighboring donor units, especially fluorine and cyano group. It was found that the incorporation of these new electron-deficient substituents and sulfur-selenium exchange can be applicable to further modify and optimize existing molecular structures. Our findings will provide valuable guidance and chemical methodologies for a judicious material design of conjugated polymers for solar cell applications with desirable photovoltaic characteristics.

  3. Optimization of metamorphic buffers for MBE growth of high quality AlInSb/InSb quantum structures: Suppression of hillock formation

    NASA Astrophysics Data System (ADS)

    Shi, Y.; Gosselink, D.; Gharavi, K.; Baugh, J.; Wasilewski, Z. R.

    2017-11-01

    The optimization of metamorphic buffers for InSb/AlInSb QWs grown on GaAs (0 0 1) substrates is presented. With increasing surface offcut angle towards [ 1 1 bar 0 ] direction, the interaction of spiral growth around threading dislocations (TDs) with the offcut-induced atomic steps leads to a gradual change in the morphology of the AlSb buffer from one dominated by hillocks to that exhibiting near-parallel steps, and finally to a surface with increasing number of localized depressions. With the growth conditions used, the smoothest AlSb surface morphology was obtained for the offcut angles range of 0.8-1.3°. On substrates with 0° offcut, subsequent 3 repeats of Al0.24In0.76 Sb/Al0.12In0.88 Sb interlayers reduces the TD density of AlSb buffer by a factor of 10, while 70 times reduction in the surface density of TD-related hillocks is observed. The remaining hillocks have rectangular footprint and small facet angles with respect to GaAs (0 0 1) surface: 0.4° towards [ 1 1 bar 0 ] direction and 0.7° towards [1 1 0] direction. Their triangular-shaped sidewalls with regularly spaced atomic steps show occasional extra step insertion sites, characteristic of TD outcrops. Many of the observed sidewalls are dislocation free and offer atomically smooth areas of up to 1 μm2, already suitable for high-quality InSb growth and subsequent top-down fabrication of InSb nanowires. It is proposed that the sidewalls of the remaining hillocks offer local vicinal surfaces with atomic step density optimal for suppression of TD-induced spiral growth, thus providing the important information on the exact substrate offcut needed to achieve large hillock-free and atomically smooth areas on AlInSb metamorphic buffers.

  4. Nitrogen, Fluorine, and Boron Ternary Doped Carbon Fibers as Cathode Electrocatalysts for Zinc-Air Batteries.

    PubMed

    Wang, Lei; Wang, Yueqing; Wu, Mingguang; Wei, Zengxi; Cui, Chunyu; Mao, Minglei; Zhang, Jintao; Han, Xiaopeng; Liu, Quanhui; Ma, Jianmin

    2018-05-01

    Zinc-air batteries with high-density energy are promising energy storage devices for the next generation of energy storage technologies. However, the battery performance is highly dependent on the efficiency of oxygen electrocatalyst in the air electrode. Herein, the N, F, and B ternary doped carbon fibers (TD-CFs) are prepared and exhibited higher catalytic properties via the efficient 4e - transfer mechanism for oxygen reduction in comparison with the single nitrogen doped CFs. More importantly, the primary and rechargeable Zn-air batteries using TD-CFs as air-cathode catalysts are constructed. When compared to batteries with Pt/C + RuO 2 and Vulcan XC-72 carbon black catalysts, the TD-CFs catalyzed batteries exhibit remarkable battery reversibility and stability over long charging/discharging cycles. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  5. Spectroscopic and time-dependent density functional investigation of the role of structure on the acid-base effects of citrinin detection

    USDA-ARS?s Scientific Manuscript database

    A time dependent density functional (TD-DFT) study was carried out on tautomers and ionic forms of citrinin to gain insight into the role of chemical structure and micellar environments on detection. Steady state fluorescence studies of citrinin in micellar aqueous solutions produced unusual results...

  6. The Interface between Neighborhood Density and Optional Infinitives: Normal Development and Specific Language Impairment

    ERIC Educational Resources Information Center

    Hoover, Jill R.; Storkel, Holly L.; Rice, Mabel L.

    2012-01-01

    The effect of neighborhood density on optional infinitives was evaluated for typically developing (TD) children and children with Specific Language Impairment (SLI). Forty children, twenty in each group, completed two production tasks that assessed third person singular production. Half of the sentences in each task presented a dense verb, and…

  7. DOE Office of Scientific and Technical Information (OSTI.GOV)

    Yanai, Takeshi; Fann, George I.; Beylkin, Gregory

    Using the fully numerical method for time-dependent Hartree–Fock and density functional theory (TD-HF/DFT) with the Tamm–Dancoff (TD) approximation we use a multiresolution analysis (MRA) approach to present our findings. From a reformulation with effective use of the density matrix operator, we obtain a general form of the HF/DFT linear response equation in the first quantization formalism. It can be readily rewritten as an integral equation with the bound-state Helmholtz (BSH) kernel for the Green's function. The MRA implementation of the resultant equation permits excited state calculations without virtual orbitals. Moreover, the integral equation is efficiently and adaptively solved using amore » numerical multiresolution solver with multiwavelet bases. Our implementation of the TD-HF/DFT methods is applied for calculating the excitation energies of H 2, Be, N 2, H 2O, and C 2H 4 molecules. The numerical errors of the calculated excitation energies converge in proportion to the residuals of the equation in the molecular orbitals and response functions. The energies of the excited states at a variety of length scales ranging from short-range valence excitations to long-range Rydberg-type ones are consistently accurate. It is shown that the multiresolution calculations yield the correct exponential asymptotic tails for the response functions, whereas those computed with Gaussian basis functions are too diffuse or decay too rapidly. Finally, we introduce a simple asymptotic correction to the local spin-density approximation (LSDA) so that in the TDDFT calculations, the excited states are correctly bound.« less

  8. US-Guided, Direct Puncture Retrograde Thoracic Duct Access, Lymphangiography, and Embolization: Feasibility and Efficacy.

    PubMed

    Guevara, Carlos J; Rialon, Kristy L; Ramaswamy, Raja S; Kim, Seung K; Darcy, Michael D

    2016-12-01

    To describe technical details, success rate, and advantages of direct puncture of the thoracic duct (TD) under direct ultrasound (US) guidance at venous insertion in the left neck. All patients who underwent attempted thoracic duct embolization (TDE) via US-guided retrograde TD access in the left neck were retrospectively reviewed. Indications for lymphangiography were iatrogenic chyle leak, pulmonary lymphangiectasia, and plastic bronchitis. Ten patients with mean age 41.4 years (range, 21 d to 72 y) underwent US-guided TD access via the left neck. Technical details, procedural times, and clinical outcomes were evaluated. TD access time was defined as time from start of procedure to successful access of TD, and total procedural time was defined from start of procedure until TDE. All attempts at TD access via the neck were successful. Technical and clinical success of TDE was 60%. There were no complications. Mean TD access time was 17 minutes (range, 2-47 min), and mean total procedure time was 49 minutes (range, 25-69 min). Mean follow-up time was 5.4 months (range, 3-10 months). TDE via US-guided access in the left neck is technically feasible and safe with a potential decrease in procedure time and elimination of oil-based contrast material. Copyright © 2016 SIR. Published by Elsevier Inc. All rights reserved.

  9. Diatoms as an indicator for tile drainage flow in a German lowland catchment.

    PubMed

    Wu, Naicheng; Faber, Claas; Ulrich, Uta; Fohrer, Nicola

    2018-01-01

    The separation of runoff components within a model simulation is of great importance for a successful implementation of management measures. Diatoms could be a promising indicator for tile drainage flow due to their diverse preferences to different aquatic habitats. In this study, we collected diatom samples of 9 sites (4 tile drainage, TD, and 5 river sites, Ri) in a German lowland catchment at a weekly or biweekly time step from March to July 2013 with the aim of testing the suitability of diatoms for tile drainage flow, which is typical for lowland catchment. Planothidium lanceolatum , Ulnaria biceps , and Navicula gregaria dominated in TD sites with relative abundances of 22.2, 21.5, and 10.9%, respectively. For Ri sites, the most abundant species was Navicula lanceolata (20.5%), followed by Ulnaria biceps (12.9%), Cyclotella meneghiniana (9.5%), and Planothidium lanceolatum (9.3%). Compared with Ri sites, TD had a lower diatom density, biomass, species richness, and percentage of Aquatic/Riparian diatoms (AqRi%). However, the proportion of Riparian diatoms (RiZo%) increased at TD. Indicator value method (IndVal) revealed that the two groups (Ri and TD) were characterized by different indicator species. Fifteen taxa, including Cocconeis placentula , Cyclotella meneghiniana , N. lanceolata , and U. biceps , were significant indicators for Ri sites. Planothidium lanceolatum , Achnanthidium minutissimum , and Navicula gregaria were significant indicators for TD sites. A pronounced variation was found in the species lists of diatom community between Ri and TD water body types associated with different indicator species. With respect to hydrograph separation, these findings highlight the suitability of diatoms as an indicator for tile drainage flow. However, spatial and temporal variations of diatoms should be considered in future surveys.

  10. Synthesis and investigation of various properties of a novel series of nonlinear optical (NLO) chromophores bearing dicyanovinyl (DCV) moiety

    NASA Astrophysics Data System (ADS)

    Seferoğlu, Nurgul; Bayrak, Yasmina; Yalçın, Ergin; Seferoğlu, Zeynel

    2017-12-01

    A series of new nonlinear optic (NLO) chromophores containing a dimethine (vinyl) as π-bridge and electron acceptor dicyanomethine and different electron-donating groups and heterocyclic rings were synthesized. The structures of synthesized dyes were characterized by Fourier Transform Infrared (FTIR), proton and carbon nuclear magnetic resonance (1H/13C NMR) and mass spectrometry. Their electronic absorption spectra were evaluated in MeOH, THF and DCM. The absorption maxima exhibited little bathochromic shifts for each dye with the increasing dielectric constants of the solvents. The synthesized dyes can absorb in the range of 354-506 nm. The analysis of the electronic spectra showed that the dyes having electron-donating groups or heterocyclic rings showed significant changes relative to the model dye which has no substituent on the phenyl ring. In addition, the absorption maxima moved to the longest wavelength for dye containing N,N-dibutylamino substituent. Experimental absorption wavelengths for the compounds were found to be in good agreement with those predicted using the Time-Dependent Density Functional Theory (TD-DFT) [B3LYP/6-311 + g(d,p)]. Furthermore, the second order NLO responses of the dyes were calculated using density functional theory (DFT) calculations. The study reveals that the synthesized chromophores have large first hyperpolarizability (β) values, hence they may have potential applications in the development of NLO materials. For determination of the thermal behaviors of the compounds, thermogravimetric analysis (TGA) were done. The result showed that all the chromophores exhibited good thermal stabilities with the decomposition temperatures (Td) greater than 260 °C.

  11. Absorption Spectra of Fe, Mn, and Mg Water Complexes Calculated Using Density Functional Theory

    DTIC Science & Technology

    2013-08-20

    Naval Research Laboratory Washington, DC 20375-5320 NRL/MR/6390--13-9479 Absorption Spectra of Fe, Mn, and Mg Water Complexes Calculated Using ...ABSTRACT c. THIS PAGE 18. NUMBER OF PAGES 17. LIMITATION OF ABSTRACT Absorption Spectra of Fe, Mn, and Mg Water Complexes Calculated Using Density...structure associated with Fe, Mn, and Mg water complexes using time-dependent density functional theory (TD-DFT). Calculation of excited state resonance

  12. Solid-state and fusion resistance spot welding of TD-NiCr sheet

    NASA Technical Reports Server (NTRS)

    Moore, T. J.

    1973-01-01

    By using specially processed TD-NiCr sheet in both 0.4-mm (0.015-in.) and 1.6-mm (0.062-in.) thicknesses and carefully selected welding procedures, solid state resistance spot welds were produced which, after postheating at 1200 C, were indistinguishable from the parent material. Stress-rupture shear tests of single-spot lap joints in 0.4-mm (0.015-in.) thick sheet showed that these welds were as strong as the parent material. Similar results were obtained in tensile-shear tests at room temperature and 1100 C and in fatigue tests. Conventional fusion spot welds in commercial sheet were unsatisfactory because of poor stress-rupture shear properties resulting from metallurgical damage to the parent material.

  13. Solid state welding processes for an oxide dispersion strengthened nickel-chromium-aluminum alloy

    NASA Technical Reports Server (NTRS)

    Moore, T. J.

    1975-01-01

    Solid-state welding processes were evaluated for joining TD-NiCrAl (Ni-16Cr-4Al-2ThO2) alloy sheet. Both hot-press and resistance spot welding techniques were successfully applied in terms of achieving grain growth across the bond line. Less success was achieved with a resistance seam welding process. In stress-rupture shear and tensile shear tests of lap joints at 1100 C, most failures occurred in the parent material, which indicates that the weld quality was good and that the welds were not a plane of weakness. The overall weld quality was not as good as previously attained with TD-NiCr, probably because the presence of alumina at the faying surfaces and the developmental TD-NiCrAl sheet, which was not of the quality of the TD-NiCr sheet in terms of surface flatness and dimensional control.

  14. Proceedings of the sixth annual conference on fossil energy materials. Fossil Energy AR and TD Mateials Program

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Cole, N.C.; Judkins, R.R.

    1992-07-01

    The Sixth Annual Conference on Fossil Energy Materials was held in Oak Ridge, Tennessee, on May 12--14, 1992. The meeting was sponsored by the US Department of Energy`s Office of Fossil Energy through the Advanced Research and Technology Development (AR&TD) Materials Program, and ASM International. The objective of the AR&TD Materials Program is to conduct research and development on materials for longer-term fossil energy applications as well as for generic needs of various fossil fuel technologies. The management of the Program has been decentralized to the DOE Field Office, Oak Ridge with Oak Ridge National Laboratory (ORNL) as the technicalmore » support contractor. The research is performed by staff members at ORNL and by a substantial number of researchers at other national laboratories, universities, and in private industry. The work is divided into the following categories: (1) ceramics, (2) development and corrosion resistance of iron aluminide, advanced austenitic and chromium-niobium alloys, and (3) technology assessment and technology transfer. This conference is held each year to review the work on all of the projects of the Program. The agenda for the meeting is given in Appendix A, and a list of attendees is presented in Appendix B. ASM International cosponsored the conference, for which we are especially grateful.« less

  15. Role of the dielectric for the charging dynamics of the dielectric/barrier interface in AlGaN/GaN based metal-insulator-semiconductor structures under forward gate bias stress

    NASA Astrophysics Data System (ADS)

    Lagger, P.; Steinschifter, P.; Reiner, M.; Stadtmüller, M.; Denifl, G.; Naumann, A.; Müller, J.; Wilde, L.; Sundqvist, J.; Pogany, D.; Ostermaier, C.

    2014-07-01

    The high density of defect states at the dielectric/III-N interface in GaN based metal-insulator-semiconductor structures causes tremendous threshold voltage drifts, ΔVth, under forward gate bias conditions. A comprehensive study on different dielectric materials, as well as varying dielectric thickness tD and barrier thickness tB, is performed using capacitance-voltage analysis. It is revealed that the density of trapped electrons, ΔNit, scales with the dielectric capacitance under spill-over conditions, i.e., the accumulation of a second electron channel at the dielectric/AlGaN barrier interface. Hence, the density of trapped electrons is defined by the charging of the dielectric capacitance. The scaling behavior of ΔNit is explained universally by the density of accumulated electrons at the dielectric/III-N interface under spill-over conditions. We conclude that the overall density of interface defects is higher than what can be electrically measured, due to limits set by dielectric breakdown. These findings have a significant impact on the correct interpretation of threshold voltage drift data and are of relevance for the development of normally off and normally on III-N/GaN high electron mobility transistors with gate insulation.

  16. Word Recognition and Nonword Repetition in Children with Language Disorders: The Effects of Neighborhood Density, Lexical Frequency, and Phonotactic Probability

    ERIC Educational Resources Information Center

    Rispens, Judith; Baker, Anne; Duinmeijer, Iris

    2015-01-01

    Purpose: The effects of neighborhood density (ND) and lexical frequency on word recognition and the effects of phonotactic probability (PP) on nonword repetition (NWR) were examined to gain insight into processing at the lexical and sublexical levels in typically developing (TD) children and children with developmental language problems. Method:…

  17. Multiconfiguration Pair-Density Functional Theory Spectral Calculations Are Stable to Adding Diffuse Basis Functions.

    PubMed

    Hoyer, Chad E; Gagliardi, Laura; Truhlar, Donald G

    2015-11-05

    Time-dependent Kohn-Sham density functional theory (TD-KS-DFT) is useful for calculating electronic excitation spectra of large systems, but the low-energy spectra are often complicated by artificially lowered higher-energy states. This affects even the lowest energy excited states. Here, by calculating the lowest energy spin-conserving excited state for atoms from H to K and for formaldehyde, we show that this problem does not occur in multiconfiguration pair-density functional theory (MC-PDFT). We use the tPBE on-top density functional, which is a translation of the PBE exchange-correlation functional. We compare to a robust multireference method, namely, complete active space second-order perturbation theory (CASPT2), and to TD-KS-DFT with two popular exchange-correlation functionals, PBE and PBE0. We find for atoms that the mean unsigned error (MUE) of MC-PDFT with the tPBE functional improves from 0.42 to 0.40 eV with a double set of diffuse functions, whereas the MUEs for PBE and PBE0 drastically increase from 0.74 to 2.49 eV and from 0.45 to 1.47 eV, respectively.

  18. Bond performance of "Touch and Cure" adhesives on resin core systems.

    PubMed

    Kadowaki, Yoshitaka; Kakuda, Shinichi; Kawano, Shimpei; Katsumata, Aiichiro; Ting, Shihchun; Hoshika, Shuhei; Ikeda, Takatsumi; Tanaka, Toru; Carvalho, Ricardo Marinsde; Sano, Hidehiko

    2016-01-01

    The purpose of this study was to compare the micro-tensile bond strength (µTBS) of three resin core composites to dentin and to examine the bonded interface of the composites. One experimental TDK-03(TD) and, two commercial, DC core Automix One (DC) and Unifil core EM(UN) were used. Flat dentin surfaces of human molars were exposed using #600 SiC paper and bonded with the respective adhesive of each system. After bonding, the composites were built up on the surfaces and cured under two conditions: "light condition" or "dark condition". µTBSs (MPa) in the light condition were: TD; 60.02±17.08, DC; 38.21±13.70, and UN; 29.50±9.71; in the dark condition: TD; 54.62±17.11, DC; 8.40±4.81, and UN; 9.47±6.56. Dark curing negatively affected the bond strength of the two commercial resin-core materials. The experimental material was not affected by the curing conditions.

  19. Processing-dependent thermal stability of a prototypical amorphous metal oxide

    NASA Astrophysics Data System (ADS)

    Zeng, Li; Moghadam, Mahyar M.; Buchholz, D. Bruce; Li, Ran; Keane, Denis T.; Dravid, Vinayak P.; Chang, Robert P. H.; Voorhees, Peter W.; Marks, Tobin J.; Bedzyk, Michael J.

    2018-05-01

    Amorphous metal oxides (AMOs) are important candidate materials for fabricating next-generation thin-film transistors. While much attention has been directed toward the synthesis and electrical properties of AMOs, less is known about growth conditions that allow AMOs to retain their desirable amorphous state when subjected to high operating temperatures. Using in situ x-ray scattering and level-set simulations, we explore the time evolution of the crystallization process for a set of amorphous I n2O3 thin films synthesized by pulsed-laser deposition at deposition temperatures (Td) of -50, -25, and 0 °C. The films were annealed isothermally and the degree of crystallinity was determined by a quantitative analysis of the time-evolved x-ray scattering patterns. As expected, for films grown at the same Td, an increase in the annealing temperature TA led to a shorter delay prior to the onset of crystallization, and a faster crystallization rate. Moreover, when lowering the deposition temperature by 25 °C, a 40 °C increase in annealing temperature is needed to achieve the same time interval for the crystals to grow from 10 to 90% volume fraction of the sample. Films grown at Td=0 ∘C exhibited strong cubic texture after crystallization. A level-set method was employed to quantitatively model the texture that develops in the microstructures and to determine key parameters, such as the interface growth velocity, the nucleation density, and the activation energy. The differences observed in the crystallization processes are attributed to the changes in the atomic structure of the oxide and possible nanocrystalline inclusions that formed during the deposition of the amorphous phase.

  20. Molecular structure, vibrational spectra and DFT molecular orbital calculations (TD-DFT and NMR) of the antiproliferative drug Methotrexate

    NASA Astrophysics Data System (ADS)

    Ayyappan, S.; Sundaraganesan, N.; Aroulmoji, V.; Murano, E.; Sebastian, S.

    2010-09-01

    The FT-IR and FT-Raman spectral studies of the Methotrexate (MTX) were carried out. The equilibrium geometry, various bonding features and harmonic vibrational frequencies of MTX have been investigated with the help of B3LYP density functional theory (DFT) using 6-31G(d) as basis set. Detailed analysis of the vibrational spectra has been made with the aid of theoretically predicted vibrational frequencies. The vibrational analysis confirms the differently acting ring modes, steric repulsion, conjugation and back-donation. The energy and oscillator strength calculated by Time-Dependent Density Functional Theory (TD-DFT) results complement with the experimental findings. The calculated HOMO and LUMO energies show that charge transfer occur within the molecule. Good correlations between the experimental 1H and 13C NMR chemical shifts in DMSO solution and calculated GIAO shielding tensors were found.

  1. On the calculation of charge transfer transitions with standard density functionals using constrained variational density functional theory.

    PubMed

    Ziegler, Tom; Krykunov, Mykhaylo

    2010-08-21

    It is well known that time-dependent density functional theory (TD-DFT) based on standard gradient corrected functionals affords both a quantitative and qualitative incorrect picture of charge transfer transitions between two spatially separated regions. It is shown here that the well known failure can be traced back to the use of linear response theory. Further, it is demonstrated that the inclusion of higher order terms readily affords a qualitatively correct picture even for simple functionals based on the local density approximation. The inclusion of these terms is done within the framework of a newly developed variational approach to excitation energies called constrained variational density functional theory (CV-DFT). To second order [CV(2)-DFT] this theory is identical to adiabatic TD-DFT within the Tamm-Dancoff approximation. With inclusion of fourth order corrections [CV(4)-DFT] it affords a qualitative correct description of charge transfer transitions. It is finally demonstrated that the relaxation of the ground state Kohn-Sham orbitals to first order in response to the change in density on excitation together with CV(4)-DFT affords charge transfer excitations in good agreement with experiment. The new relaxed theory is termed R-CV(4)-DFT. The relaxed scheme represents an effective way in which to introduce double replacements into the description of single electron excitations, something that would otherwise require a frequency dependent kernel.

  2. Peripheral neuropathy in Tangier disease: A literature review and assessment.

    PubMed

    Mercan, Metin; Yayla, Vildan; Altinay, Serdar; Seyhan, Serhat

    2018-06-01

    Tangier disease (TD) (OMIM#205400) is a rare cause of inherited metabolic neuropathies characterized by marked deficiency of high-density lipoproteins and accumulation of cholesterol esters in various tissue resulting from reverse cholesterol transport deficiency. We report a case of a patient with TD with multifocal demyelinating neuropathy with conduction block who presents with winging scapula, tongue, and asymmetric extremity weakness. We also present a review of all studies published from 1960 to 2017 regarding peripheral neuropathy in TD. Our search identified 54 patients with TD with peripheral neuropathy. Syringomyelia-like neuropathy subtype (52.4%) was more frequent than multifocal sensorial and motor neuropathy subtype (26.2%), focal neuropathy subtype (19.1%), and distal symmetric polyneuropathy subtype (2.4%). Splenomegaly was the most common (40.7%) clinical manifestation in these patients. The pattern of electrodiagnostic abnormalities are: (1) demyelinating abnormalities were more predominant in the upper extremities than in the lower extremities and (2) slowing of motor nerve conduction was more prominent in the intermediate segment than in distal nerve segments. The sural-sparing pattern was present in 34.6% and conduction block was present in 11.5% of the patients. Our literature review and our case showed the clinical spectrum of TD neuropathy is quite wide and that it should be considered in the differential diagnosis of non-uniform demyelinating neuropathies. © 2018 Peripheral Nerve Society.

  3. The Far-Infrared Luminosity Function and Star Formation Rate Density for Dust Obscured Galaxies in the Bootes Field

    NASA Astrophysics Data System (ADS)

    Calanog, Jae Alyson; Wardlow, J. L.; Fu, H.; Cooray, A. R.; HerMES

    2013-01-01

    We present the far-Infrared (FIR) luminosity function (LF) and the star-formation rate density (SFRD) for dust-obscured galaxies (DOGs) in the Bootes field at redshift 2. These galaxies are selected by having a large rest frame mid-IR to UV flux density ratio ( > 1000) and are expected to be some of the most luminous and heavily obscured galaxies in the Universe at this epoch. Photometric redshifts for DOGs are estimated from optical and mid-IR data using empirically derived low resolution spectral templates for AGN and galaxies. We use HerMES Herschel-SPIRE data to fit a modified blackbody to calculate the FIR luminosity (LFIR) and dust temperature (Td) for all DOGs individually detected in SPIRE maps. A stacking analyses was implemented to measure a median sub-mm flux of undetected DOGs. We find that DOGs have LIR and Td that are similar with the sub-millimeter galaxy (SMG) population, suggesting these two populations are related. The DOG LF and SFRD at 2 are calculated and compared to SMGs.

  4. Study on conformational stability, molecular structure, vibrational spectra, NBO, TD-DFT, HOMO and LUMO analysis of 3,5-dinitrosalicylic acid by DFT techniques

    NASA Astrophysics Data System (ADS)

    Sebastian, S.; Sylvestre, S.; Jayabharathi, J.; Ayyapan, S.; Amalanathan, M.; Oudayakumar, K.; Herman, Ignatius A.

    2015-02-01

    In this work we analyzed the vibrational spectra of 3,5-dinitrosalicylic acid (3,5DNSA) molecule. The total energy of eight possible conformers can be calculated by Density Functional Theory with 6-31G(d,p) as basis set to find the most stable conformer. Computational result identify the most stable conformer of 3,5DNSA is C6. The assignments of the vibrational spectra have been carried out by computing Total Energy Distribution (TED). The molecular geometry, second order perturbation energies and Electron Density (ED) transfer from filled lone pairs of Lewis base to unfilled Lewis acid sites for 3,5-DNSA molecular analyzed on the basis of Natural Bond Orbital (NBO) analysis. The formation of inter and intramolecular hydrogen bonding between sbnd OH and sbnd COOH group gave the evidence for the formation of dimer formation for 3,5-DNSA molecule. The energy and oscillator strength calculated by Time-Dependent Density Functional Theory (TD-DFT) complements with the experimental findings. The simulated spectra satisfactorily coincides with the experimental spectra.

  5. Effects of GaN/AlGaN/Sputtered AlN nucleation layers on performance of GaN-based ultraviolet light-emitting diodes

    PubMed Central

    Hu, Hongpo; Zhou, Shengjun; Liu, Xingtong; Gao, Yilin; Gui, Chengqun; Liu, Sheng

    2017-01-01

    We report on the demonstration of GaN-based ultraviolet light-emitting diodes (UV LEDs) emitting at 375 nm grown on patterned sapphire substrate (PSS) with in-situ low temperature GaN/AlGaN nucleation layers (NLs) and ex-situ sputtered AlN NL. The threading dislocation (TD) densities in GaN-based UV LEDs with GaN/AlGaN/sputtered AlN NLs were determined by high-resolution X-ray diffraction (XRD) and cross-sectional transmission electron microscopy (TEM), which revealed that the TD density in UV LED with AlGaN NL was the highest, whereas that in UV LED with sputtered AlN NL was the lowest. The light output power (LOP) of UV LED with AlGaN NL was 18.2% higher than that of UV LED with GaN NL owing to a decrease in the absorption of 375 nm UV light in the AlGaN NL with a larger bandgap. Using a sputtered AlN NL instead of the AlGaN NL, the LOP of UV LED was further enhanced by 11.3%, which is attributed to reduced TD density in InGaN/AlInGaN active region. In the sputtered AlN thickness range of 10–25 nm, the LOP of UV LED with 15-nm-thick sputtered AlN NL was the highest, revealing that optimum thickness of the sputtered AlN NL is around 15 nm. PMID:28294166

  6. Assessing the thermal dissipation sap flux density method for monitoring cold season water transport in seasonally snow-covered forests

    DOE PAGES

    Chan, Allison M.; Bowling, David R.

    2017-05-26

    Productivity of conifers in seasonally snow-covered forests is high before and during snowmelt when environmental conditions are optimal for photosynthesis. Climate change is altering the timing of spring in many locations, and changes in the date of transition from winter dormancy can have large impacts on annual productivity. Sap flow methods provide a promising approach to monitor tree activity during the cold season and the winter–spring and fall–winter transitions. Although sap flow techniques have been widely used, cold season results are generally not reported. Here we examine the feasibility of using the Granier thermal dissipation (TD) sap flux density methodmore » to monitor transpiration and dormancy of evergreen conifers during the cold season. We conducted a laboratory experiment which demonstrated that the TD method reliably detects xylem water transport (when it occurs) both at near freezing temperature and at low flow rate, and that the sensors can withstand repeated freeze–thaw events. However, the dependence between sensor output and water transport rate in these experiments differed from the established TD relation. In field experiments, sensors installed in two Abies forests lasted through two winters and a summer with low failure. The baseline (no-flow) sensor output varied considerably with temperature during the cold season, and a new baseline algorithm was developed to accommodate this variation. The Abies forests differed in elevation (2070 and 2620 m), and there was a clear difference in timing of initiation and cessation of transpiration between them. We conclude that the TD method can be reliably used to examine water transport during cold periods with associated low flow conditions« less

  7. Assessing the thermal dissipation sap flux density method for monitoring cold season water transport in seasonally snow-covered forests

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Chan, Allison M.; Bowling, David R.

    Productivity of conifers in seasonally snow-covered forests is high before and during snowmelt when environmental conditions are optimal for photosynthesis. Climate change is altering the timing of spring in many locations, and changes in the date of transition from winter dormancy can have large impacts on annual productivity. Sap flow methods provide a promising approach to monitor tree activity during the cold season and the winter–spring and fall–winter transitions. Although sap flow techniques have been widely used, cold season results are generally not reported. Here we examine the feasibility of using the Granier thermal dissipation (TD) sap flux density methodmore » to monitor transpiration and dormancy of evergreen conifers during the cold season. We conducted a laboratory experiment which demonstrated that the TD method reliably detects xylem water transport (when it occurs) both at near freezing temperature and at low flow rate, and that the sensors can withstand repeated freeze–thaw events. However, the dependence between sensor output and water transport rate in these experiments differed from the established TD relation. In field experiments, sensors installed in two Abies forests lasted through two winters and a summer with low failure. The baseline (no-flow) sensor output varied considerably with temperature during the cold season, and a new baseline algorithm was developed to accommodate this variation. The Abies forests differed in elevation (2070 and 2620 m), and there was a clear difference in timing of initiation and cessation of transpiration between them. We conclude that the TD method can be reliably used to examine water transport during cold periods with associated low flow conditions« less

  8. Assessment of TD-DFT and LF-DFT for study of d − d transitions in first row transition metal hexaaqua complexes

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Vlahović, Filip; Perić, Marko; Zlatar, Matija, E-mail: matijaz@chem.bg.ac.rs

    2015-06-07

    Herein, we present the systematic, comparative computational study of the d − d transitions in a series of first row transition metal hexaaqua complexes, [M(H{sub 2}O){sub 6}]{sup n+} (M{sup 2+/3+} = V {sup 2+/3+}, Cr{sup 2+/3+}, Mn{sup 2+/3+}, Fe{sup 2+/3+}, Co{sup 2+/3+}, Ni{sup 2+}) by the means of Time-dependent Density Functional Theory (TD-DFT) and Ligand Field Density Functional Theory (LF-DFT). Influence of various exchange-correlation (XC) approximations have been studied, and results have been compared to the experimental transition energies, as well as, to the previous high-level ab initio calculations. TD-DFT gives satisfactory results in the cases of d{sup 2}, d{supmore » 4}, and low-spin d{sup 6} complexes, but fails in the cases when transitions depend only on the ligand field splitting, and for states with strong character of double excitation. LF-DFT, as a non-empirical approach to the ligand field theory, takes into account in a balanced way both dynamic and non-dynamic correlation effects and hence accurately describes the multiplets of transition metal complexes, even in difficult cases such as sextet-quartet splitting in d{sup 5} complexes. Use of the XC functionals designed for the accurate description of the spin-state splitting, e.g., OPBE, OPBE0, or SSB-D, is found to be crucial for proper prediction of the spin-forbidden excitations by LF-DFT. It is shown that LF-DFT is a valuable alternative to both TD-DFT and ab initio methods.« less

  9. Grain growth in uranium nitride prepared by spark plasma sintering

    NASA Astrophysics Data System (ADS)

    Johnson, Kyle D.; Lopes, Denise Adorno

    2018-05-01

    Uranium mononitride (UN) has long been considered a potential high density, high performance fuel candidate for light water reactor (LWR) and fast reactor (FR) applications. However, deployability of this fuel has been limited by the notable resistance to sintering and subsequent difficulty in producing a desirable microstructure, the high costs associated with 15N enrichment, as well as the known proclivity to oxidation and interaction with steam. In this study, the stimulation of grain growth in UN pellets sintered using SPS has been investigated. The results reveal that by using SPS and controlling temperature, time, and holding pressure, grain growth can be stimulated and controlled to produce a material featuring both a desired porosity and grain size, at least within the range of interest for nuclear fuel candidates. Grain sizes up to 31 μm were obtained using temperatures of 1650 °C and hold times of 15 min. Evaluation by EBSD reveal grain rotation and coalescence as the dominant mechanism in grain growth, which is suppressed by the application of higher external pressure. Moreover, complete closure of the porosity of the material was observed at relative densities of 96% TD, resulting in a material with sufficient porosity to accommodate LWR burnup. These results indicate that a method exists for the economic fabrication of an 15N-bearing uranium mononitride fuel with favorable microstructural characteristics compatible with use in a light water-cooled nuclear reactor.

  10. Equilibrium Structures and Absorption Spectra for SixOy-nH2O Molecular Clusters using Density Functional Theory

    DTIC Science & Technology

    2017-05-04

    Naval Research Laboratory Washington, DC 20375-5320 NRL/MR/6390--17-9723 Equilibrium Structures and Absorption Spectra for SixOy-nH2O Molecular...Absorption Spectra for SixOy-nH2O Molecular Clusters using Density Functional Theory L. Huang, S.G. Lambrakos, and L. Massa1 Naval Research Laboratory, Code...and time-dependent density functional theory (TD-DFT). The size of the clusters considered is relatively large compared to those considered in

  11. Thermo-electrochemical evaluation of lithium-ion batteries for space applications

    NASA Astrophysics Data System (ADS)

    Walker, W.; Yayathi, S.; Shaw, J.; Ardebili, H.

    2015-12-01

    Advanced energy storage and power management systems designed through rigorous materials selection, testing and analysis processes are essential to ensuring mission longevity and success for space exploration applications. Comprehensive testing of Boston Power Swing 5300 lithium-ion (Li-ion) cells utilized by the National Aeronautics and Space Administration (NASA) to power humanoid robot Robonaut 2 (R2) is conducted to support the development of a test-correlated Thermal Desktop (TD) Systems Improved Numerical Differencing Analyzer (SINDA) (TD-S) model for evaluation of power system thermal performance. Temperature, current, working voltage and open circuit voltage measurements are taken during nominal charge-discharge operations to provide necessary characterization of the Swing 5300 cells for TD-S model correlation. Building from test data, embedded FORTRAN statements directly simulate Ohmic heat generation of the cells during charge-discharge as a function of surrounding temperature, local cell temperature and state of charge. The unique capability gained by using TD-S is demonstrated by simulating R2 battery thermal performance in example orbital environments for hypothetical extra-vehicular activities (EVA) exterior to a small satellite. Results provide necessary demonstration of this TD-S technique for thermo-electrochemical analysis of Li-ion cells operating in space environments.

  12. 19 CFR 12.104g - Specific items or categories designated by agreements or emergency actions.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... in the listing. State party Cultural Property Decision No. Bolivia Archaeological and Ethnological Material from Bolivia T.D. 01-86 extended by CBP Dec. 06-26 Cambodia Archaeological Material from Cambodia...

  13. Economic Evaluation of Teledentistry in Cleft Lip and Palate Patients.

    PubMed

    Teoh, Jonathan; Hsueh, Arthur; Mariño, Rodrigo; Manton, David; Hallett, Kerrod

    2018-06-01

    To assess the use of Teledentistry (TD) in delivering specialist dental services at the Royal Children's Hospital (RCH) for rural and regional patients and to conduct an economic evaluation by building a decision model to estimate the costs and effectiveness of Teledental consultations compared with standard consultations at the RCH. A model-based analysis was conducted to determine the potential costs of implementing TD at the RCH. The outcome measure was timely consultations (whether the patient presented within an appropriate time according to the recommended schedule). Dental records at the RCH of those who presented for orthodontic or pediatric dental consultations were assessed. A cost-effectiveness analysis (CEA), comparing TD with the traditional method of consultation, was conducted. One-way sensitivity analysis was performed to test the robustness of the results. Results and Materials: A total of 367 TD appropriate consultations were identified, of which 241 were timely (65.7%). The mean cost of a RCH consultation was A$431.29, with the mean TD consult costing A$294.35. This represents a cost saving of A$136.95 per appointment. The CEA found TD to be a dominant option, with cost savings of A$3,160.81 for every additional timely consult. The model indicated that 36.7 days of clinic time may be freed up at the RCH to treat other patients and expand capacity. These results were robust when performing one-way sensitivity analysis. When taking a societal perspective, the implementation of TD is likely to be a cost-effective alternative compared with the standard practice of face-to-face consultation at the RCH.

  14. TD-CI simulation of the electronic optical response of molecules in intense fields II: comparison of DFT functionals and EOM-CCSD.

    PubMed

    Sonk, Jason A; Schlegel, H Bernhard

    2011-10-27

    Time-dependent configuration interaction (TD-CI) simulations can be used to simulate molecules in intense laser fields. TD-CI calculations use the excitation energies and transition dipoles calculated in the absence of a field. The EOM-CCSD method provides a good estimate of the field-free excited states but is rather expensive. Linear-response time-dependent density functional theory (TD-DFT) is an inexpensive alternative for computing the field-free excitation energies and transition dipoles needed for TD-CI simulations. Linear-response TD-DFT calculations were carried out with standard functionals (B3LYP, BH&HLYP, HSE2PBE (HSE03), BLYP, PBE, PW91, and TPSS) and long-range corrected functionals (LC-ωPBE, ωB97XD, CAM-B3LYP, LC-BLYP, LC-PBE, LC-PW91, and LC-TPSS). These calculations used the 6-31G(d,p) basis set augmented with three sets of diffuse sp functions on each heavy atom. Butadiene was employed as a test case, and 500 excited states were calculated with each functional. Standard functionals yield average excitation energies that are significantly lower than the EOM-CC, while long-range corrected functionals tend to produce average excitation energies slightly higher. Long-range corrected functionals also yield transition dipoles that are somewhat larger than EOM-CC on average. The TD-CI simulations were carried out with a three-cycle Gaussian pulse (ω = 0.06 au, 760 nm) with intensities up to 1.26 × 10(14) W cm(-2) directed along the vector connecting the end carbons. The nonlinear response as indicated by the residual populations of the excited states after the pulse is far too large with standard functionals, primarily because the excitation energies are too low. The LC-ωPBE, LC-PBE, LC-PW91, and LC-TPSS long-range corrected functionals produce responses comparable to EOM-CC.

  15. Drug-induced Inhibition and Trafficking Disruption of ion Channels: Pathogenesis of QT Abnormalities and Drug-induced Fatal Arrhythmias

    PubMed Central

    Cubeddu, Luigi X.

    2016-01-01

    Risk of severe and fatal ventricular arrhythmias, presenting as Torsade de Pointes (TdP), is increased in congenital and acquired forms of long QT syndromes (LQTS). Drug-induced inhibition of K+ currents, IKs, IKr, IK1, and/or Ito, delay repolarization, prolong QT, and increase the risk of TdP. Drug-induced interference with IKr is the most common cause of acquired LQTS/TdP. Multiple drugs bind to KNCH2-hERG-K+ channels affecting IKr, including antiarrythmics, antibiotics, antivirals, azole-antifungals, antimalarials, anticancer, antiemetics, prokinetics, antipsychotics, and antidepressants. Azithromycin has been recently added to this list. In addition to direct channel inhibition, some drugs interfere with the traffic of channels from the endoplasmic reticulum to the cell membrane, decreasing mature channel membrane density; e.g., pentamidine, geldalamicin, arsenic trioxide, digoxin, and probucol. Other drugs, such as ketoconazole, fluoxetine, norfluoxetine, citalopram, escitalopram, donepezil, tamoxifen, endoxifen, atazanavir, and roxitromycin, induce both direct channel inhibition and impaired channel trafficking. Although many drugs prolong the QT interval, TdP is a rare event. The following conditions increase the risk of drug-induced TdP: a) Disease states/electrolyte levels (heart failure, structural cardiac disease, bradycardia, hypokalemia); b) Pharmacogenomic variables (presence of congenital LQTS, subclinical ion-channel mutations, history of or having a relative with history of drug-induced long QT/TdP); c) Pharmacodynamic and kinetic factors (high doses, women, elderly, metabolism inhibitors, combining two or more QT prolonging drugs, drugs that prolong the QT and increase QT dispersion, and drugs with multiple actions on ion channels). Because most of these conditions are preventable, careful evaluation of risk factors and increased knowledge of drug use associated with repolarization abnormalities are strongly recommended. PMID:26926294

  16. Charge Transfer Enhancement in the D-π-A Type Porphyrin Dyes: A Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT) Study.

    PubMed

    Kang, Guo-Jun; Song, Chao; Ren, Xue-Feng

    2016-11-25

    The electronic geometries and optical properties of two D-π-A type zinc porphyrin dyes (NCH₃-YD2 and TPhe-YD) were systematically investigated by density functional theory (DFT) and time-dependent density functional theory (TD-DFT) to reveal the origin of significantly altered charge transfer enhancement by changing the electron donor of the famous porphyrin-based sensitizer YD2-o-C8. The molecular geometries and photophysical properties of dyes before and after binding to the TiO₂ cluster were fully investigated. From the analyses of natural bond orbital (NBO), extended charge decomposition analysis (ECDA), and electron density variations (Δρ) between the excited state and ground state, it was found that the introduction of N(CH₃)₂ and 1,1,2-triphenylethene groups enhanced the intramolecular charge-transfer (ICT) character compared to YD2-o-C8. The absorption wavelength and transition possess character were significantly influenced by N(CH₃)₂ and 1,1,2-triphenylethene groups. NCH₃-YD2 with N(CH₃)₂ groups in the donor part is an effective way to improve the interactions between the dyes and TiO₂ surface, light having efficiency (LHE), and free energy change (ΔG inject ), which is expected to be an efficient dye for use in dye-sensitized solar cells (DSSCs).

  17. Spin-adapted open-shell random phase approximation and time-dependent density functional theory. I. Theory.

    PubMed

    Li, Zhendong; Liu, Wenjian

    2010-08-14

    The spin-adaptation of single-reference quantum chemical methods for excited states of open-shell systems has been nontrivial. The primary reason is that the configuration space, generated by a truncated rank of excitations from only one component of a reference multiplet, is spin-incomplete. Those "missing" configurations are of higher ranks and can, in principle, be recaptured by a particular class of excitation operators. However, the resulting formalisms are then quite involved and there are situations [e.g., time-dependent density functional theory (TD-DFT) under the adiabatic approximation] that prevent one from doing so. To solve this issue, we propose here a tensor-coupling scheme that invokes all the components of a reference multiplet (i.e., a tensor reference) rather than increases the excitation ranks. A minimal spin-adapted n-tuply excited configuration space can readily be constructed by tensor products between the n-tuple tensor excitation operators and the chosen tensor reference. Further combined with the tensor equation-of-motion formalism, very compact expressions for excitation energies can be obtained. As a first application of this general idea, a spin-adapted open-shell random phase approximation is first developed. The so-called "translation rule" is then adopted to formulate a spin-adapted, restricted open-shell Kohn-Sham (ROKS)-based TD-DFT (ROKS-TD-DFT). Here, a particular symmetry structure has to be imposed on the exchange-correlation kernel. While the standard ROKS-TD-DFT can access only excited states due to singlet-coupled single excitations, i.e., only some of the singly excited states of the same spin (S(i)) as the reference, the new scheme can capture all the excited states of spin S(i)-1, S(i), or S(i)+1 due to both singlet- and triplet-coupled single excitations. The actual implementation and computation are very much like the (spin-contaminated) unrestricted Kohn-Sham-based TD-DFT. It is also shown that spin-contaminated spin-flip configuration interaction approaches can easily be spin-adapted via the tensor-coupling scheme.

  18. WE-E-17A-01: Characterization of An Imaging-Based Model of Tumor Angiogenesis

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Adhikarla, V; Jeraj, R

    2014-06-15

    Purpose: Understanding the transient dynamics of tumor oxygenation is important when evaluating tumor-vasculature response to anti-angiogenic therapies. An imaging-based tumor-vasculature model was used to elucidate factors that affect these dynamics. Methods: Tumor growth depends on its doubling time (Td). Hypoxia increases pro-angiogenic factor (VEGF) concentration which is modeled to reduce vessel perfusion, attributing to its effect of increasing vascular permeability. Perfused vessel recruitment depends on the existing perfused vasculature, VEGF concentration and maximum VEGF concentration (VEGFmax) for vessel dysfunction. A convolution-based algorithm couples the tumor to the normal tissue vessel density (VD-nt). The parameters are benchmarked to published pre-clinical datamore » and a sensitivity study evaluating the changes in the peak and time to peak tumor oxygenation characterizes them. The model is used to simulate changes in hypoxia and proliferation PET imaging data obtained using [Cu- 61]Cu-ATSM and [F-18]FLT respectively. Results: Td and VD-nt were found to be the most influential on peak tumor pO2 while VEGFmax was marginally influential. A +20 % change in Td, VD-nt and VEGFmax resulted in +50%, +25% and +5% increase in peak pO2. In contrast, Td was the most influential on the time to peak oxygenation with VD-nt and VEGFmax playing marginal roles. A +20% change in Td, VD-nt and VEGFmax increased the time to peak pO2 by +50%, +5% and +0%. A −20% change in the above parameters resulted in comparable decreases in the peak and time to peak pO2. Model application to the PET data was able to demonstrate the voxel-specific changes in hypoxia of the imaged tumor. Conclusion: Tumor-specific doubling time and vessel density are important parameters to be considered when evaluating hypoxia transients. While the current model simulates the oxygen dynamics of an untreated tumor, incorporation of therapeutic effects can make the model a potent tool for analyzing anti-angiogenic therapies.« less

  19. Theoretical studies on the electronic structure and spectroscopic properties of transition metals bis(dipyrrinate)s

    NASA Astrophysics Data System (ADS)

    Ksenofontov, Alexander A.; Guseva, Galina B.; Antina, Elena V.

    2016-10-01

    Density functional theory (DFT) and Time-dependent density functional theory (TD- DFT) computations have been used to reveal structural, molecular, electronic and spectral-luminescent parameters and features of several homoleptic transition metals bis(dipyrrine) complexes. The influence of complexing agent and ligand nature on the regularities in geometric, spectral-luminescent properties, kinetic and thermal stability changes in the [M2L2] complexes series were studied. Special attention is paid to the influence of the solvating media (PCM/TD-B3LYP/Def2-SVP) on changing spectral-luminescent properties of d-metals bis(dipyrrinate)s. The interpretation of the dependence between spectral-luminescent properties of the complexes and HOMO-LUMO (highest occupied molecular orbital and lowest unoccupied molecular orbital) energy gap's width was given. It was shown that the regularities in changing the helicates' quantum yield depending on the nature of complexing agent, ligand and solvent properties, obtained from quantum-chemical calculations, are in the agreement with our previously obtained experimental data. Thus, structural and spectral-luminescent characteristics of new [M2L2] luminophors can be evaluated with high reliability, and good forecast prospects for their use as fluorescent dyes for optical devices can be made in terms of the results of theoretical studies (B3LYP/Def2-SVP and TD-B3LYP/Def2-SVP).

  20. Evaluation of dispersion strengthened nickel-base alloy heat shields for space shuttle application

    NASA Technical Reports Server (NTRS)

    Johnson, R., Jr.; Killpatrick, D. H.

    1973-01-01

    The work reported constitutes the first phase of a two-phase program. Vehicle environments having critical effects on the thermal protection system are defined; TD Ni-20Cr material characteristics are reviewed and compared with TD Ni-20Cr produced in previous development efforts; cyclic load, temperature, and pressure effects on TD Ni-20Cr sheet material are investigated; the effects of braze reinforcement in improving the efficiency of spotwelded, diffusion-bonded, or seam-welded joints are evaluated through tests of simple lap-shear joint samples; parametric studies of metallic radiative thermal protection systems are reported; and the design, instrumentation, and testing of full-scale subsize heat shield panels are described. Tests of full-scale subsize panels included simulated meteoroid impact tests; simulated entry flight aerodynamic heating in an arc-heated plasma stream; programmed differential pressure loads and temperatures simulating mission conditions; and acoustic tests simulating sound levels experienced by heat shields during about boost flight. Test results are described, and the performances of two heat shield designs are compared and evaluated.

  1. Rocket propulsion by thermonuclear micro-bombs ignited with intense relativistic electron beams.

    NASA Technical Reports Server (NTRS)

    Winterberg, F.

    1971-01-01

    Discussion of a method for the ignition of a thermonuclear microbomb by means of an intense relativistic electron beam with regard to its potential application to rocket propulsion. With such a system, exhaust velocities up to 1000 km/sec, corresponding to a specific impulse of 100,000 sec, seem to be within the realm of possibility. The rocket is propelled by a chain of thermonuclear microbombs exploded in a concave magnetic mirror produced by superconducting field coils. The magnetic pressure of the field reflects the fireball generated by the explosion. For the large capacitor bank required to generate the intense relativistic electron beam, a desirable lightweight design may be possible through use of ferroelectric materials. Because of the high cost of the T-D and He 3-D thermonuclear material, the system has to be optimized by minimizing the T-D and He 3-D consumption by a proper TD and He 3-D fuel to hydrogen propellant mass ratio, leading to a larger total system mass than would be absolutely necessary.

  2. A Case Study on Maximizing Aqua Feed Pellet Properties Using Response Surface Methodology and Genetic Algorithm

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Tumuluru, Jaya

    Aims: The present case study is on maximizing the aqua feed properties using response surface methodology and genetic algorithm. Study Design: Effect of extrusion process variables like screw speed, L/D ratio, barrel temperature, and feed moisture content were analyzed to maximize the aqua feed properties like water stability, true density, and expansion ratio. Place and Duration of Study: This study was carried out in the Department of Agricultural and Food Engineering, Indian Institute of Technology, Kharagpur, India. Methodology: A variable length single screw extruder was used in the study. The process variables selected were screw speed (rpm), length-to-diameter (L/D) ratio,more » barrel temperature (degrees C), and feed moisture content (%). The pelletized aqua feed was analyzed for physical properties like water stability (WS), true density (TD), and expansion ratio (ER). Extrusion experimental data was collected by based on central composite design. The experimental data was further analyzed using response surface methodology (RSM) and genetic algorithm (GA) for maximizing feed properties. Results: Regression equations developed for the experimental data has adequately described the effect of process variables on the physical properties with coefficient of determination values (R2) of > 0.95. RSM analysis indicated WS, ER, and TD were maximized at L/D ratio of 12-13, screw speed of 60-80 rpm, feed moisture content of 30-40%, and barrel temperature of = 80 degrees C for ER and TD and > 90 degrees C for WS. Based on GA analysis, a maxium WS of 98.10% was predicted at a screw speed of 96.71 rpm, L/D radio of 13.67, barrel temperature of 96.26 degrees C, and feed moisture content of 33.55%. Maximum ER and TD of 0.99 and 1346.9 kg/m3 was also predicted at screw speed of 60.37 and 90.24 rpm, L/D ratio of 12.18 and 13.52, barrel temperature of 68.50 and 64.88 degrees C, and medium feed moisture content of 33.61 and 38.36%. Conclusion: The present data analysis indicated that WS is mainly governed by barrel temperature and feed moisture content, which might have resulted in formation of starch-protein complexes due to denaturation of protein and gelatinization of starch. Screw speed coupled with temperature and feed moisture content controlled the ER and TD values. Higher screw speeds might have reduced the viscosity of the feed dough resulting in higher TD and lower ER values. Based on RSM and GA analysis screw speed, barrel temperature and feed moisture content were the interacting process variables influencing maximum WS followed by ER and TD.« less

  3. Cooperative enhancement of the nonlinear optical response in conjugated energetic materials: A TD-DFT study

    DOE PAGES

    Sifain, Andrew E.; Tadesse, Loza F.; Bjorgaard, Josiah August; ...

    2017-03-21

    Conjugated energetic molecules (CEMs) are a class of explosives with high nitrogen content that posses both enhanced safety and energetic performance properties and are ideal for direct optical initiation. As isolated molecules, they absorb within the range of conventional lasers. Crystalline CEMs are used in practice, however, and their properties can differ due to intermolecular interaction. Herein, time-dependent density functional theory was used to investigate one-photon absorption (OPA) and two-photon absorption (TPA) of monomers and dimers obtained from experimentally determined crystal structures of CEMs. OPA scales linearly with the number of chromophore units, while TPA scales nonlinearly, where a moremore » than 3-fold enhancement in peak intensity, per chromophore unit, is calculated. Cooperative enhancement depends on electronic delocalization spanning both chromophore units. An increase in sensitivity to nonlinear laser initiation makes these materials suitable for practical use. This is the first study predicting a cooperative enhancement of the nonlinear optical response in energetic materials composed of relatively small molecules. Finally, the proposed model quantum chemistry is validated by comparison to crystal structure geometries and the optical absorption of these materials dissolved in solution.« less

  4. Freeze drying vs microwave drying-methods for synthesis of sinteractive thoria powders

    NASA Astrophysics Data System (ADS)

    Annie, D.; Chandramouli, V.; Anthonysamy, S.; Ghosh, Chanchal; Divakar, R.

    2017-02-01

    Thoria powders were synthesized by oxalate precipitation from an aqueous solution of the nitrate. The filtered precipitates were freeze dried or microwave dried before being calcined at 1073 K. The thoria powders obtained were characterized for crystallite size, specific surface area, bulk density, particle size distribution and residual carbon. Microstructure of the product was studied using scanning electron microscopy (SEM) and transmission electron microscopy (TEM). Sinterability of the synthesized powders was studied by measuring the density of the sintered compacts. Powders that can be consolidated and sintered to densities ∼96% theoretical density (TD) at 1773 K were obtained.

  5. A simplified Tamm-Dancoff density functional approach for the electronic excitation spectra of very large molecules

    NASA Astrophysics Data System (ADS)

    Grimme, Stefan

    2013-06-01

    Two approximations in the Tamm-Dancoff density functional theory approach (TDA-DFT) to electronically excited states are proposed which allow routine computations for electronic ultraviolet (UV)- or circular dichroism (CD) spectra of molecules with 500-1000 atoms. Speed-ups compared to conventional time-dependent DFT (TD-DFT) treatments of about two to three orders of magnitude in the excited state part at only minor loss of accuracy are obtained. The method termed sTDA ("s" for simplified) employs atom-centered Löwdin-monopole based two-electron repulsion integrals with the asymptotically correct 1/R behavior and perturbative single excitation configuration selection. It is formulated generally for any standard global hybrid density functional with given Fock-exchange mixing parameter ax. The method performs well for two standard benchmark sets of vertical singlet-singlet excitations for values of ax in the range 0.2-0.6. The mean absolute deviations from reference data are only 0.2-0.3 eV and similar to those from standard TD-DFT. In three cases (two dyes and one polypeptide), good mutual agreement between the electronic spectra (up to 10-11 eV excitation energy) from the sTDA method and those from TD(A)-DFT is obtained. The computed UV- and CD-spectra of a few typical systems (e.g., C60, two transition metal complexes, [7]helicene, polyalanine, a supramolecular aggregate with 483 atoms and about 7000 basis functions) compare well with corresponding experimental data. The method is proposed together with medium-sized double- or triple-zeta type atomic-orbital basis sets as a quantum chemical tool to investigate the spectra of huge molecular systems at a reliable DFT level.

  6. PREFACE: ARENA 2006—Acoustic and Radio EeV Neutrino detection Activities

    NASA Astrophysics Data System (ADS)

    Thompson, Lee

    2007-06-01

    The International Conference on Acoustic and Radio EeV Neutrino Activities, ARENA 2006 was jointly hosted by the Universities of Northumbria and Sheffield at the City of Newcastle Campus of the University of Northumbria in June 2006. ARENA 2006 was the latest in a series of meetings which have addressed, either separately or jointly, the use of radio and acoustic sensors for the detection of highly relativistic particles. Previous successful meetings have taken place in Los Angeles (RADHEP, 2000), Stanford (2003) and DESY Zeuthen (ARENA 2005). A total of 50 scientists from across Europe, the US and Japan attended the conference presenting status reports and results from a number of projects and initiatives spread as far afield as the Sweden and the South Pole. The talks presented at the meeting and the proceedings contained herein represent a `snapshot' of the status of the fields of acoustic and radio detection at the time of the conference. The three day meeting also included two invited talks by Dr Paula Chadwick and Dr Johannes Knapp who gave excellent summaries of the related astroparticle physics fields of high energy gamma ray detection and high energy cosmic ray detection respectively. As well as a full academic agenda there were social events including a Medieval themed conference banquet at Lumley Castle and a civic reception kindly provided by the Lord Mayor of Newcastle and hosted at the Mansion House. Thanks must go to the International Advisory Board members for their input and guidance, the Local Organising Committee for their hard work in bringing everything together and finally the delegates for the stimulating, enthusiastic and enjoyable spirit in which ARENA 2006 took place. Lee Thompson

    International Advisory Board

    G. Anton, ErlangenD. Besson, Kansas
    J. Blümer, KarlsruheA. Capone, Rome
    H. Falcke, BonnP. Gorham, Hawaii
    G. Gratta, StanfordF. Halzen, Madison
    J. Learned, HawaiiR. Nahnhauer, Zeuthen
    A. Rostovtzev, MoscowD. Saltzberg, Los Angeles
    L. Thompson, SheffieldF. Vannucci, Paris

    Local Organizing Committee

    S. Danaher, NorthumbriaC. Rhodes, Imperial College London
    J. Perkin, SheffieldT. Sloan, Lancaster
    L. Thompson, SheffieldD. Waters, University College London

    Participants

    Joseph Allen, Northumbria University, UK Miguel Ardid, Univ. Polit. de Valencia, Spain
    Thomas Asch, IPE, FZKa, Germany Karl-Heinz Becker, BU Wuppertal, Germany
    Dave Besson, U. of Kansas, USA Simon Bevan, University College London, UK
    Manuel Bou Cabo, Politecnic University Valencia, Spain Sebastian Böser, DESY Zeuthen, Germany
    Antonio Capone, University La Sapienza and INFN, Italy Paula Chadwick, University of Durham, UK
    Masami Chiba, Tokyo Metropolitan University, Japan Amy Connolly, UCLA, USA
    Sean Danaher, Northumbria University, UK Giulia De Bonis, Univ. Rome `La Sapienza', Italy
    Freija Descamps, University of Gent, BelgiumKay Graf, University of Erlangen, Germany
    Andreas Haungs, Forschungszentrum Karlsruhe, Germany Kara Hoffman, University of Maryland, USA
    Stephen Hoover, UCLA, USA Tim Huege, Forschungszentrum Karlsruhe, Germany
    Paula Gina Isar, Forschungszentrum Karlsruhe, Germany Timo Karg, BU Wuppertal, Germany
    Johannes Knapp, University of Leeds, UK Robert Lahmann, University of Erlangen, Germany
    Mark Lancaster, University College London, UK Vladimir Lyashuk, ITEP, Russia
    Radovan Milincic, University of Hawaii at Manoa, USA Rolf Nahnhauer, DESY, Zeuthen, Germany
    Christopher Naumann, University of Erlangen, Germany Valentin Niess, CPPM
    Jonathan Perkin, University of Sheffield, UK Steve Ralph, University of Sheffield, UK
    Christopher Rhodes, Imperial College London, UK Carsten Richardt, University of Erlangen, Germany
    Karsten Salomon, University of Erlangen, Germany Olaf Scholten, KVI/University of Groningen, Netherlands
    Terry Sloan, University of Lancaster, UK Pierre Sokolsky, University of Utah, USA
    Lee Thompson, University of Sheffield, UK Omar Veledar, Northumbria University, UK
    David Waters, UCL, USA Dawn Williams, Pennsylvania State University, USA
    Igor Zheleznykh, Institute for Nuclear Research, Russia
    Conference photograph

  7. Astronomy in Denver: Spatial distributions of dust properties via far-IR broadband map with HerPlaNS

    NASA Astrophysics Data System (ADS)

    Asano, Kentaro; Ueta, Toshiya; Ladjal, Djazia; Exter, Katrina; Otsuka, Masaaki; HerPlaNS Consortium

    2018-06-01

    We present the results of our analyses on dust properties in all of Galactic planetary nebulae based on 5-band broadband images in the far-IR taken with the Herschel Space Observatory.By fitting surface brightness distributions of dust thermal emission at 70, 160, 250, 350 and 500 microns with a single-temperature modified black body function, we derive spatially resolved maps of the dust emissivity power-law index (beta) and dust temperature (Td), as well as the column density.We find that circumstellar dust grains in PNe occupy a specific region in the beta-Td space, which is distinct from that occupied by dust grains in the Interstellar Matter (ISM) and star forming regions (SFRs). Unlike those in the ISM and SFRs, dust grains in PNe exhibit little variation in beta while a large spread in Td, suggesting rather homogeneous dust properties.This work is part of the Herschel Planetary Nebula Survey Plus (HerPlaNS+) supported by the NASA Astrophysics Data Analysis Program.

  8. DOE Office of Scientific and Technical Information (OSTI.GOV)

    Verma, Prakash; Bartlett, Rodney J., E-mail: bartlett@qtp.ufl.edu

    Core excitation energies are computed with time-dependent density functional theory (TD-DFT) using the ionization energy corrected exchange and correlation potential QTP(0,0). QTP(0,0) provides C, N, and O K-edge spectra to about an electron volt. A mean absolute error (MAE) of 0.77 and a maximum error of 2.6 eV is observed for QTP(0,0) for many small molecules. TD-DFT based on QTP (0,0) is then used to describe the core-excitation spectra of the 22 amino acids. TD-DFT with conventional functionals greatly underestimates core excitation energies, largely due to the significant error in the Kohn-Sham occupied eigenvalues. To the contrary, the ionization energymore » corrected potential, QTP(0,0), provides excellent approximations (MAE of 0.53 eV) for core ionization energies as eigenvalues of the Kohn-Sham equations. As a consequence, core excitation energies are accurately described with QTP(0,0), as are the core ionization energies important in X-ray photoionization spectra or electron spectroscopy for chemical analysis.« less

  9. DOE Office of Scientific and Technical Information (OSTI.GOV)

    Xie, Yu, E-mail: xieyu_121@163.com; Key Laboratory of Photochemical Conversion and Optoelectronic Materials, TIPC, CAS, Beijing 100190; Hong, Xiaowei

    Graphical abstract: Due to combining different functions and characteristics of individual materials, hybrid nanocomposite materials can strengthen their applications. Magnetic-conductive nanocomposites are the promising materials with electromagnetic loss, which have synergetic behavior between magnetic and conductive materials. It is the first time to report the synthesis of BaFe{sub 11.92}(LaNd){sub 0.04}O{sub 19}/titanium dioxide (BF/TD) composites by the gel-precursor self-propagating combustion process. The influence of mass ratio of BF and TD on the electromagnetic properties of BaFe{sub 11.92}(LaNd){sub 0.04}O{sub 19}/titanium dioxide composites was studied. The tgδ{sub μ} and tgδ{sub ε} of BF–TD composites. - Highlights: • It is the first time tomore » report BaFe{sub 11.92}(LaNd){sub 0.04}O{sub 19}/titanium dioxide composites. • The composites are prepared by the gel-precursor self-propagating combustion. • The electromagnetic properties could be adjusted by the mass ratio of BF and TD. • The introduction of TD enhances the dielectric loss and widens the frequency bands. • BF/TD composites will be microwave absorption materials with wide frequency band. - Abstract: Doped BaFe{sub 11.92}(LaNd){sub 0.04}O{sub 19}/titanium dioxide composites have been prepared by the gel-precursor self-propagating combustion process. The characterization of the composites are performed by Fourier transform infrared (FT-IR), X-ray diffraction (XRD), Differential thermal analysis-thermo gravimetry (DTA–TG), scanning electron microscopy (SEM), vibrating sample magnetometer (VSM) and network analyzer. Both XRD and FT-IR indicate that the doped BaFe{sub 11.92}(LaNd){sub 0.04}O{sub 19}/titanium dioxide composites are successfully synthesized and there are some interactions between BaFe{sub 11.92}(LaNd){sub 0.04}O{sub 19} and titanium dioxide. DTA–TG analysis of BaFe{sub 11.92}(LaNd){sub 0.04}O{sub 19}/titanium dioxide composites shows that the composite gel decomposition process mainly includes two stages: the first stage is the crystallized water and the residual moisture evaporation; the second stage is the nitrate and citric acid decomposition reaction. SEM demonstrates that the doped BaFe{sub 11.92}(LaNd){sub 0.04}O{sub 19}/titanium dioxide solid solution has formed. The magnetic parameters indicate that the electromagnetic properties of the composites could be well adjusted by the mass ratio of BaFe{sub 11.92}(LaNd){sub 0.04}O{sub 19} and titanium dioxide. When the mass ratio of BaFe{sub 11.92}(LaNd){sub 0.04}O{sub 19} and titanium dioxide is 4:5, the composites have the best magnetic loss. The composites with the mass ratio 6:5 of BaFe{sub 11.92}(LaNd){sub 0.04}O{sub 19} and titanium dioxide. BaFe{sub 11.92}(LaNd){sub 0.04}O{sub 19} and titanium dioxide possess good dielectric loss. The introduction of titanium dioxide enhances the dielectric loss and widens the frequency bands. The composites will be promising microwave absorption materials with wide frequency band.« less

  10. 19 CFR 12.104g - Specific items or categories designated by agreements or emergency actions.

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ... 15th century A.D CBP Dec. 07-52. El Salvador Archaeological material representing Prehispanic cultures of El Salvador T.D. 95-20 extended by CBP Dec. 10-01 Guatemala Archaeological material from sites in...

  11. Time-dependent i-DFT exchange-correlation potentials with memory: applications to the out-of-equilibrium Anderson model

    NASA Astrophysics Data System (ADS)

    Kurth, Stefan; Stefanucci, Gianluca

    2018-06-01

    We have recently put forward a steady-state density functional theory (i-DFT) to calculate the transport coefficients of quantum junctions. Within i-DFT it is possible to obtain the steady density on and the steady current through an interacting junction using a fictitious noninteracting junction subject to an effective gate and bias potential. In this work we extend i-DFT to the time domain for the single-impurity Anderson model. By a reverse engineering procedure we extract the exchange-correlation (xc) potential and xc bias at temperatures above the Kondo temperature T K. The derivation is based on a generalization of a recent paper by Dittmann et al. [N. Dittmann et al., Phys. Rev. Lett. 120, 157701 (2018)]. Interestingly the time-dependent (TD) i-DFT potentials depend on the system's history only through the first time-derivative of the density. We perform numerical simulations of the early transient current and investigate the role of the history dependence. We also empirically extend the history-dependent TD i-DFT potentials to temperatures below T K. For this purpose we use a recently proposed parametrization of the i-DFT potentials which yields highly accurate results in the steady state.

  12. Excited state absorption spectra of dissolved and aggregated distyrylbenzene: A TD-DFT state and vibronic analysis

    NASA Astrophysics Data System (ADS)

    Oliveira, Eliezer Fernando; Shi, Junqing; Lavarda, Francisco Carlos; Lüer, Larry; Milián-Medina, Begoña; Gierschner, Johannes

    2017-07-01

    A time-dependent density functional theory study is performed to reveal the excited state absorption (ESA) features of distyrylbenzene (DSB), a prototype π-conjugated organic oligomer. Starting with a didactic insight to ESA based on simple molecular orbital and configuration considerations, the performance of various density functional theory functionals is tested to reveal the full vibronic ESA features of DSB at short and long probe delay times.

  13. DOE Office of Scientific and Technical Information (OSTI.GOV)

    Sanuki, Naoko; Takeda, Atsuya; Oku, Yohei

    Purpose: Focal liver reaction (FLR) appears on radiographic images after stereotactic ablative body radiation therapy (SABR) in patients with hepatocellular carcinoma (HCC) and chronic liver disease. We investigated the threshold dose (TD) of FLR and possible factors affecting the TD on gadoxetate acid (Gd-EOB-DTPA)-enhanced magnetic resonance imaging (MRI). Methods and Materials: In 50 patients who were treated with SABR for small HCC and followed up by MRI for >6 months, FLR, seen as a hypointense area, was evaluated on the hepatobiliary phase of Gd-EOB-DTPA-enhanced MRI. The follow-up MRI with the largest extent of FLR was fused to the planning computedmore » tomography (CT) image, and patients with good image fusion concordance were eligible. After delineating the border of the FLR manually, a dose–volume histogram was used to identify the TD for the FLR. Clinical and volumetric factors were analyzed for correlation with the TD. Results: A total of 45 patients were eligible for analysis with a median image fusion concordance of 84.9% (range, 71.6-95.4%). The median duration between SABR and subsequent hepatobiliary phase MRI with the largest extent of FLR was 3 months (range, 1-6 months). The median TD for FLR was 28.0 Gy (range, 22.3-36.4 Gy). On univariate analysis, pre-treatment Child-Pugh (CP) score and platelet count were significantly correlated with the TD. On multiple linear regression analysis, CP score was the only parameter that predicted TD. Median TDs were 30.5 Gy (range, 26.2.3-36.4 Gy) and 25.2 Gy (range, 22.3-27.5 Gy) for patients with CP-A and CP-B disease, respectively. Conclusion: The TD was significantly correlated with baseline liver function. We propose 30 Gy for CP-A disease and 25 Gy for CP-B disease in 5 fractions as TDs for FLR after SABR for patients with HCC and chronic liver disease. Use of these TDs will help to predict potential loss of liver tissue after SABR.« less

  14. The Effect of Ultrafine Process on the Dissolution, Antibacterial Activity, and Cytotoxicity of Coptidis rhizoma

    PubMed Central

    Jiang, Zhen-Yu; Deng, Hai-Ying; Yu, Zhi-Jun; Ni, Jun-Yan; Kang, Si-He

    2016-01-01

    Background: The dosage of herb ultrafine particle (UFP) depended on the increased level of its dissolution, toxicity, and efficacy. Objective: The dissolution, antibacterial activity, and cytotoxicity of Coptidis rhizoma (CR) UFP were compared with those of traditional decoction (TD). Materials and Methods: The dissolution of berberine (BBR) of CR TD and UFP was determined by high-performance liquid chromatography. The antibacterial activity of CR extract was assayed by plate-hole diffusion and broth dilution method; the inhibitory effect of rat serums against bacteria growth was evaluated after orally given CR UFP or TD extract. The cytotoxicity of CR extract was evaluated by 3-(4,5-dimethylthiazol-2-Yl)-2,5-diphenyltetrazolium bromide assay. Results: The dissolution amount of BBR from CR UFP increased 6–8-folds in comparison to TD at 2 min, the accumulative amount of BBR in both UFP and TD group increased in a time-dependent manner. The minimal inhibitory concentrations and minimal bactericidal concentrations of CR UFP extract decreased to 1/2~1/4 of those of TD extract. The inhibitory effect of rat serums against bacteria growth decreased time-dependently, and no statistical difference was observed between two groups at each time point. The 50% cytotoxic concentrations of UFP extract increased 1.66~1.97 fold than those of TD. Conclusions: The antibacterial activity and cytotoxicity of CR UFP increased in a dissolution-effect manner in vitro, the increased level of cytotoxicity was lower than that of antibacterial activity, and the inhibitory effect of rat serums containing drugs of UFP group did not improve. SUMMARY Ultrafine grinding process caused a rapid increase of BBR dissolution from CR.The antibacterial activity and cytotoxicity of UFP extract in vitro increased in a dissolution-effect manner, but the cytotoxicity increased lower than the antibacterial activity.The antibacterial activity of rat serums of UFP group did not improve in comparison to that of TD group PMID:26941540

  15. Energetic ion, atom, and molecule reactions and excitation in low-current H2 discharges: H(alpha) Doppler profiles.

    PubMed

    Petrović, Z Lj; Phelps, A V

    2009-12-01

    Absolute spectral emissivities for Doppler broadened H(alpha) profiles are measured and compared with predictions of energetic hydrogen ion, atom, and molecule behavior in low-current electrical discharges in H2 at very high electric field E to gas density N ratios E/N and low values of Nd , where d is the parallel-plate electrode separation. These observations reflect the energy and angular distributions for the excited atoms and quantitatively test features of multiple-scattering kinetic models in weakly ionized hydrogen in the presence of an electric field that are not tested by the spatial distributions of H(alpha) emission. Absolute spectral intensities agree well with predictions. Asymmetries in Doppler profiles observed parallel to the electric field at 4

  16. Crystalline oxides on semiconductors: a future for the nanotransistor

    NASA Astrophysics Data System (ADS)

    Buongiorno Nardelli, M.; Walker, F. J.; McKee, R. A.

    2004-08-01

    This issue's Editor's Choice [1] is a brief review on promises and advantages of crystalline oxides on semiconductors, especially the role of interfaces, for semiconductor technology.The cover picture shows at the top a Z-contrast image of the Si:SrSi2:SrO interface, where on the left side the positions of the atoms are highlighted, and on the right side a theoretical simulation of the image is overlayed, using the theoretical equilibrium geometry of the interface as obtained from first principles (bottom, green: Si, blue: O, orange: Sr). Purple isosurfaces show the electron density of the Si-O bonding state, and the arrows give the direction of the microscopic dipoles at the interface.The first author Marco Buongiorno Nardelli is Professor at the Department of Physics of North Carolina State University, where he heads a research group focusing on the application of ab-initio electronic structure calculation techniques for the study of important aspects of the physics of materials (ERMES).This paper is a presentation from the 5th Motorola Workshop on Computational Materials and Electronics (MWCME 2003), held in Austin, Texas, 13-14 November 2003. The proceedings were guest-edited, for the fourth time in this journal, by Alex Demkov (now Freescale Semiconductor).This issue of physica status solidi (b) also contains Original Papers presented at the XI Latin American Congress of Surface Science and Its Applications (XI CLACSA), Pucón, Chile, 7-12 December 2003. The Proceedings of this conference are to be continued in phys. stat. sol. (a) 201, No. 10 (2004) and in an online issue of phys. stat. sol. (c) 1, No. S1 (2004).

  17. Study electron transport coefficients for Ar, O2 and their mixtures by using EEDF program

    NASA Astrophysics Data System (ADS)

    Majeed, D. S. Abdul; Hussein, B. J.; Jassim, M. K.

    2018-05-01

    We calculated the electron transport coefficient in Ar, O2 and their mixtures for ratio of E/N where E denotes the electric field and N the density of gas atoms from 5 – 600 Td 1Td = 10-17 V.cm2. The result and parameters mean energy mobility drift velocity and others are calculated by solving Boltzmann equation. We study these gases because of its importance in thermal plasma such as shielding gas for arc welding of metals and alloys. These results are useful to find best gas mixtures to reach appropriate transport parameter and to derive the same relevant cross section data.

  18. PREFACE: Particles and Fields: Classical and Quantum

    NASA Astrophysics Data System (ADS)

    Asorey, M.; Clemente-Gallardo, J.; Marmo, G.

    2007-07-01

    This volume contains some of the contributions to the Conference Particles and Fields: Classical and Quantum, which was held at Jaca (Spain) in September 2006 to honour George Sudarshan on his 75th birthday. Former and current students, associates and friends came to Jaca to share a few wonderful days with George and his family and to present some contributions of their present work as influenced by George's impressive achievements. This book summarizes those scientific contributions which are presented as a modest homage to the master, collaborator and friend. At the social ceremonies various speakers were able to recall instances of his life-long activity in India, the United States and Europe, adding colourful remarks on the friendly and intense atmosphere which surrounded those collaborations, some of which continued for several decades. This meeting would not have been possible without the financial support of several institutions. We are deeply indebted to Universidad de Zaragoza, Ministerio de Educación y Ciencia de España (CICYT), Departamento de Ciencia, Tecnología y Universidad del Gobierno de Aragón, Universitá di Napoli 'Federico II' and Istituto Nazionale di Fisica Nucleare. Finally, we would like to thank the participants, and particularly George's family, for their contribution to the wonderful atmosphere achieved during the Conference. We would like also to acknowledge the authors of the papers collected in the present volume, the members of the Scientific Committee for their guidance and support and the referees for their generous work. M Asorey, J Clemente-Gallardo and G Marmo The Local Organizing Committee George Sudarshan George Sudarshan

    International Advisory Committee

    A. Ashtekhar (Pennsylvania State University, USA)
    L. J. Boya (Universidad de Zaragoza, Spain)
    I. Cirac (Max Planck Institute, Garching, Germany)
    G. F. Dell Antonio (Universitá di Roma La Sapienza, Italy)
    A. Galindo (Universidad Complutense de Madrid, Spain)
    S. L. Glashow (Boston University, USA)
    A. M. Gleeson (University of Texas, Austin, USA)
    C. R. Hagen (Rochester University, NY, USA)
    J. Klauder (University of Florida, Gainesville, USA)
    A. Kossakowski (University of Torun, Poland)
    V.I. Manko (Lebedev Physical Institute, Moscow, Russia)
    G. Marmo (Universitá Federico II di Napoli e INFN Sezione di Napoli, Italy)
    N. Mukunda (Indian Institute of Science, Bangalore, India)
    J. V. Narlikar (Inter-University Centre for Astronomy and Astrophysics, Pune, India)
    J. Nilsson (University of Goteborg, Sweden)
    S. Okubo (Rochester University, NY, USA)
    T. Regge (Politecnico di Torino, Italy)
    W. Schleich (University of Ulm, Germany)
    M. Scully (Texas A& M University, USA)
    S. Weinberg (University of Texas, Austin, USA)

    Local Organizing Committee

    M. Asorey (Universidad de Zaragoza, Spain)
    L. J. Boya (Universidad de Zaragoza, Spain). Co-Chair
    J. F. Cariñena (Universidad de Zaragoza, Spain)
    J. Clemente-Gallardo (Universidad de Zaragoza, Spain)
    F. Falceto (Universidad de Zaragoza, Spain)
    G. Marmo (Universitá Federico II di Napoli e INFN Sezione di Napoli, Italy) Co-Chair
    G. Morandi (Universitá di Bologna, Italy)

    Participants

    ACHARYA, Raghunath: Arizona State University, USA
    AGUADO, Miguel M.: Max-Planck-Institut für Quantenoptik, Garching, Germany
    ASOREY, Manuel: Universidad de Zaragoza, Spain
    BERETTA, Gian Paolo: Università di Brescia, Italy
    BHAMATHI, Gopalakrishnan: University of Texas at Austin, USA
    BOYA, Luis Joaquín: Universidad de Zaragoza, Spain
    CARIÑENA, José F.: Universidad de Zaragoza, Spain
    CELEGHINI, Enrico: Università di Firenze & INFN, Italy
    CHRUSCINSKI, Dariusz: Nicolaus Copernicus University, Torun, Poland
    CIRILO-LOMBARDO, Diego: Bogoliubov Laboratory of Theoretical Physics (JINR-Dubna), Russia
    CLEMENTE-GALLARDO, Jesus: BIFI-Universidad de Zaragoza, Spain
    DE LUCAS, Javier: Universidad de Zaragoza, Spain
    FALCETO, Fernando: Universidad de Zaragoza, Spain
    GINOCCHIO, Joseph: Los Alamos National Laboratory, USA
    GORINI, Vittorio: Universitá' dell' Insubria, Como, Italy
    INDURAIN, Javier: Universidad de Zaragoza, Spain
    KLAUDER, John: University of Florida, USA
    KOSSAKOWSKI, Andrzej: Nicolaus Copernicus University, Torun, Poland
    MARMO, Giuseppe: Università di Napoli Federico II, Italy
    MORANDI, Giuseppe: Universitá di Bologna-Italy
    MUKUNDA, Narasimhaiengar: Indian Institute of Science, Bangalore, India
    MUÑOZ-CASTAÑEDA, Jose M.: University of Zaragoza, Spain
    NAIR, RANJIT: Centre for Philosophy & Foundations of Science, New Delhi, India
    NILSSON, Jan S: University of Gothenburg, Sweden
    OKUBO, Susumu: University of Rochester, USA
    PASCAZIO, Saverio: Universitá di Bari, Italy
    RIVERA HERNÁNDEZ, Rayito: Université Pierre et Marie Curie, Paris, France
    RODRIGUEZ, Cesar: University of Texas - Austin, USA
    SCOLARICI, Giuseppe: Universitá del Salento, Lecce, Italy
    SEGUI, Antonio: Universidad de Zaragoza, Spain
    SHAPIRO, Ilya: Universidade Federal de Juiz de Fora, Brasil
    SIMONI, Alberto: Università di Napoli Federico II, Italy
    SOLOMON, Allan: Open University/ University of Paris VI, UK/France
    SUDARSHAN, Ashok:
    SUDARSHAN, George: University of Texas at Austin, USA
    TULCZYJEW, Wlodzimierz: Universitá di Camerino, Italy
    UCHIYAMA, Chikako: University of Yamanashi, Japan
    VENTRIGLIA, Franco: Università di Napoli Federico II, Italy
    VILASI, Gaetano: Universitá di Salerno, Italy
    ZACCARIA, Francesco: Universitá di Napoli Federico II, Italy

  19. Nature, diffraction-free propagation via space-time correlations, and nonlinear generation of time-diffracting light beams

    NASA Astrophysics Data System (ADS)

    Porras, Miguel A.

    2018-06-01

    We investigate the properties of the recently introduced time-diffracting (TD) beams in free space. They are shown to be paraxial and quasimonochromatic realizations of spatiotemporal localized waves traveling undistorted at arbitrary speeds. The paraxial and quasimonochromatic regime is shown to be necessary to observe what can properly be named diffraction in time. In this regime, the spatiotemporal frequency correlations for diffraction-free propagation are approximated by parabolic correlations. Time-diffracting beams of finite energy traveling at quasiluminal velocities are seen to form substantially longer foci or needles of light than the so-called abruptly focusing and defocusing needle of light or limiting TD beam of infinite speed. Exploring the properties of TD beams under Lorentz transformations and their transformation by paraxial optical systems, we realize that the nonlinear polarization of material media induced by a strongly localized fundamental pump wave generates a TD beam at its second harmonic, whose diffraction-free behavior as a needle of light in free space can be optimized with a standard 4 f -imager system.

  20. Atypical Saccadic Scanning in Autistic Spectrum Disorder

    ERIC Educational Resources Information Center

    Benson, Valerie; Piper, Jenna; Fletcher-Watson, Sue

    2009-01-01

    Saccadic scanning was examined for typically developing (TD) adults and those with autistic spectrum disorder (ASD) during inspection of the "Repin" picture (Yarbus, A. (1967). "Eye movements and vision". New York: Plenum) under two different viewing instructions: (A) material instructions ("Estimate the material circumstances of the family"); and…

  1. High altitude hypoxia as a factor that promotes tibial growth plate development in broiler chickens

    PubMed Central

    Huang, Shucheng; Zhang, Lihong; Rehman, Mujeeb Ur; Iqbal, Muhammad Kashif; Lan, Yanfang; Mehmood, Khalid; Zhang, Hui; Qiu, Gang; Nabi, Fazul; Yao, Wangyuan; Wang, Meng; Li, Jiakui

    2017-01-01

    Tibial dyschondroplasia (TD) is one of the most common problems in the poultry industry and leads to lameness by affecting the proximal growth plate of the tibia. However, due to the unique environmental and geographical conditions of Tibet, no case of TD has been reported in Tibetan chickens (TBCs). The present study was designed to investigate the effect of high altitude hypoxia on blood parameters and tibial growth plate development in chickens using the complete blood count, morphology, and histological examination. The results of this study showed an undesirable impact on the overall performance, body weight, and mortality of Arbor Acres chickens (AACs) exposed to a high altitude hypoxic environment. However, AACs raised under hypoxic conditions showed an elevated number of red blood cells (RBCs) and an increase in hemoglobin and hematocrit values on day 14 compared to the hypobaric normoxia group. Notably, the morphology and histology analyses showed that the size of tibial growth plates in AACs was enlarged and that the blood vessel density was also higher after exposure to the hypoxic environment for 14 days, while no such change was observed in TBCs. Altogether, our results revealed that the hypoxic environment has a potentially new role in increasing the blood vessel density of proximal tibial growth plates to strengthen and enhance the size of the growth plates, which may provide new insights for the therapeutic manipulation of hypoxia in poultry TD. PMID:28282429

  2. Evaluation of exchange-correlation functionals for time-dependent density functional theory calculations on metal complexes.

    PubMed

    Holland, Jason P; Green, Jennifer C

    2010-04-15

    The electronic absorption spectra of a range of copper and zinc complexes have been simulated by using time-dependent density functional theory (TD-DFT) calculations implemented in Gaussian03. In total, 41 exchange-correlation (XC) functionals including first-, second-, and third-generation (meta-generalized gradient approximation) DFT methods were compared in their ability to predict the experimental electronic absorption spectra. Both pure and hybrid DFT methods were tested and differences between restricted and unrestricted calculations were also investigated by comparison of analogous neutral zinc(II) and copper(II) complexes. TD-DFT calculated spectra were optimized with respect to the experimental electronic absorption spectra by use of a Matlab script. Direct comparison of the performance of each XC functional was achieved both qualitatively and quantitatively by comparison of optimized half-band widths, root-mean-squared errors (RMSE), energy scaling factors (epsilon(SF)), and overall quality-of-fit (Q(F)) parameters. Hybrid DFT methods were found to outperform all pure DFT functionals with B1LYP, B97-2, B97-1, X3LYP, and B98 functionals providing the highest quantitative and qualitative accuracy in both restricted and unrestricted systems. Of the functionals tested, B1LYP gave the most accurate results with both average RMSE and overall Q(F) < 3.5% and epsilon(SF) values close to unity (>0.990) for the copper complexes. The XC functional performance in spin-restricted TD-DFT calculations on the zinc complexes was found to be slightly worse. PBE1PBE, mPW1PW91 and B1LYP gave the most accurate results with typical RMSE and Q(F) values between 5.3 and 7.3%, and epsilon(SF) around 0.930. These studies illustrate the power of modern TD-DFT calculations for exploring excited state transitions of metal complexes. 2009 Wiley Periodicals, Inc.

  3. Interactions of Task and Subject Variables among Continuous Performance Tests

    ERIC Educational Resources Information Center

    Denney, Colin B.; Rapport, Mark D.; Chung, Kyong-Mee

    2005-01-01

    Background: Contemporary models of working memory suggest that target paradigm (TP) and target density (TD) should interact as influences on error rates derived from continuous performance tests (CPTs). The present study evaluated this hypothesis empirically in a typically developing, ethnically diverse sample of children. The extent to which…

  4. Biodiversity patterns, environmental drivers and indicator species on a high-temperature hydrothermal edifice, Mid-Atlantic Ridge

    NASA Astrophysics Data System (ADS)

    Sarrazin, Jozée; Legendre, Pierre; de Busserolles, Fanny; Fabri, Marie-Claire; Guilini, Katja; Ivanenko, Viatcheslav N.; Morineaux, Marie; Vanreusel, Ann; Sarradin, Pierre-Marie

    2015-11-01

    Knowledge on quantitative faunal distribution patterns of hydrothermal communities in slow-spreading vent fields is particularly scarce, despite the importance of these ridges in the global mid-ocean system. This study assessed the composition, abundance and diversity of 12 benthic faunal assemblages from various locations on the Eiffel Tower edifice (Lucky Strike vent field, Mid-Atlantic Ridge) and investigated the role of key environmental conditions (temperature, total dissolved iron (TdFe), sulfide (TdS), copper (TdCu) and pH) on the distribution of macro- and meiofaunal species at small spatial scales (<1 m). There were differences in macro- and meiofaunal community structure between the different sampling locations, separating the hydrothermal community of the Eiffel Tower edifice into three types of microhabitats: (1) cold microhabitats characterized by low temperatures (<6 °C), high TdCu (up to 2.4±1.37 μmol l-1), high pH (up to 7.34±0.13) but low TdS concentrations (<6.98±5.01 μmol l-1); (2) warm microhabitats characterized by warmer temperatures (>6 °C), low pH (<6.5) and high TdS/TdFe concentrations (>12.8 μmol l-1/>1.1 μmol l-1 respectively); and (3) the third microhabitat characterized by intermediate abiotic conditions. Environmental conditions showed more variation in the warm microhabitats than in the cold microhabitats. In terms of fauna, the warm microhabitats had lower macro- and meiofaunal densities, and lower richness and Shannon diversity than the cold microhabitats. Six macrofaunal species (Branchipolynoe seepensis, Amathys lutzi, Bathymodiolus azoricus, Lepetodrilus fucensis, Protolira valvatoides and Chorocaris chacei) and three meiofaunal taxa (Paracanthonchus, Cephalochaetosoma and Microlaimus) were identified as being significant indicator species/taxa of particular microhabitats. Our results also highlight very specific niche separation for copepod juveniles among the different hydrothermal microhabitats. Some sampling units showed unique faunal composition and increased beta diversity on the Eiffel Tower edifice. Contrary to what was expected, the highest beta diversity was not associated with a particular microhabitat type, but rather with location on the central part of the edifice where other structuring factors may predominate.

  5. Interactions of task and subject variables among continuous performance tests.

    PubMed

    Denney, Colin B; Rapport, Mark D; Chung, Kyong-Mee

    2005-04-01

    Contemporary models of working memory suggest that target paradigm (TP) and target density (TD) should interact as influences on error rates derived from continuous performance tests (CPTs). The present study evaluated this hypothesis empirically in a typically developing, ethnically diverse sample of children. The extent to which scores based on different combinations of these task parameters showed different patterns of relationship to age, intelligence, and gender was also assessed. Four continuous performance tests were derived by combining two target paradigms (AX and repeated letter target stimuli) with two levels of target density (8.3% and 33%). Variations in mean omission (OE) and commission (CE) error rates were examined within and across combinations of TP and TD. In addition, a nested series of structural equation models was utilized to examine patterns of relationship among error rates, age, intelligence, and gender. Target paradigm and target density interacted as influences on error rates. Increasing density resulted in higher OE and CE rates for the AX paradigm. In contrast, the high density condition yielded a decline in OE rates accompanied by a small increase in CEs using the repeated letter CPT. Target paradigms were also distinguishable on the basis of age when using OEs as the performance measure, whereas combinations of age and intelligence distinguished between density levels but not target paradigms using CEs as the dependent measure. Different combinations of target paradigm and target density appear to yield scores that are conceptually and psychometrically distinguishable. Consequently, developmentally appropriate interpretation of error rates across tasks may require (a) careful analysis of working memory and attentional resources required for successful performance, and (b) normative data bases that are differently stratified with respect to combinations of age and intelligence.

  6. Accuracy of Td-DFT in the Ultraviolet and Circular Dichroism Spectra of Deoxyguanosine and Uridine.

    PubMed

    Miyahara, Tomoo; Nakatsuji, Hiroshi

    2018-01-11

    Accuracy of the time-dependent density functional theory (Td-DFT) was examined for the ultraviolet (UV) and circular dichroism (CD) spectra of deoxyguanosine (dG) and uridine, using 11 different DFT functionals and two different basis sets. The Td-DFT results of the UV and CD spectra were strongly dependent on the functionals used. The basis-set dependence was observed only for the CD spectral calculations. For the UV spectra, the B3LYP and PBE0 functionals gave relatively good results. For the CD spectra, the B3LYP and PBE0 with 6-311G(d,p) basis gave relatively permissible result only for dG. The results of other functionals were difficult to be used for the studies of the UV and CD spectra, though the symmetry adapted cluster-configuration interaction (SAC-CI) method reproduced well the experimental spectra of these molecules. To obtain valuable information from the theoretical calculations of the UV and CD spectra, the theoretical tool must be able to reproduce correctly both of the intensities and peak positions of the UV and CD spectra. Then, we can analyze the reasons of the changes of the intensity and/or the peak position to clarify the chemistry involved. It is difficult to recommend Td-DFT as such tools of science, at least from the examinations using dG and uridine.

  7. Vitamin B1-deficient mice show impairment of hippocampus-dependent memory formation and loss of hippocampal neurons and dendritic spines: potential microendophenotypes of Wernicke–Korsakoff syndrome

    PubMed Central

    Inaba, Hiroyoshi; Kishimoto, Takuya; Oishi, Satoru; Nagata, Kan; Hasegawa, Shunsuke; Watanabe, Tamae; Kida, Satoshi

    2016-01-01

    Patients with severe Wernicke–Korsakoff syndrome (WKS) associated with vitamin B1 (thiamine) deficiency (TD) show enduring impairment of memory formation. The mechanisms of memory impairment induced by TD remain unknown. Here, we show that hippocampal degeneration is a potential microendophenotype (an endophenotype of brain disease at the cellular and synaptic levels) of WKS in pyrithiamine-induced thiamine deficiency (PTD) mice, a rodent model of WKS. PTD mice show deficits in the hippocampus-dependent memory formation, although they show normal hippocampus-independent memory. Similarly with WKS, impairments in memory formation did not recover even at 6 months after treatment with PTD. Importantly, PTD mice exhibit a decrease in neurons in the CA1, CA3, and dentate gyrus (DG) regions of the hippocampus and reduced density of wide dendritic spines in the DG. Our findings suggest that TD induces hippocampal degeneration, including the loss of neurons and spines, thereby leading to enduring impairment of hippocampus-dependent memory formation. PMID:27576603

  8. Vitamin B1-deficient mice show impairment of hippocampus-dependent memory formation and loss of hippocampal neurons and dendritic spines: potential microendophenotypes of Wernicke-Korsakoff syndrome.

    PubMed

    Inaba, Hiroyoshi; Kishimoto, Takuya; Oishi, Satoru; Nagata, Kan; Hasegawa, Shunsuke; Watanabe, Tamae; Kida, Satoshi

    2016-12-01

    Patients with severe Wernicke-Korsakoff syndrome (WKS) associated with vitamin B1 (thiamine) deficiency (TD) show enduring impairment of memory formation. The mechanisms of memory impairment induced by TD remain unknown. Here, we show that hippocampal degeneration is a potential microendophenotype (an endophenotype of brain disease at the cellular and synaptic levels) of WKS in pyrithiamine-induced thiamine deficiency (PTD) mice, a rodent model of WKS. PTD mice show deficits in the hippocampus-dependent memory formation, although they show normal hippocampus-independent memory. Similarly with WKS, impairments in memory formation did not recover even at 6 months after treatment with PTD. Importantly, PTD mice exhibit a decrease in neurons in the CA1, CA3, and dentate gyrus (DG) regions of the hippocampus and reduced density of wide dendritic spines in the DG. Our findings suggest that TD induces hippocampal degeneration, including the loss of neurons and spines, thereby leading to enduring impairment of hippocampus-dependent memory formation.

  9. Strong Photoluminescence Enhancement of Silicon Oxycarbide through Defect Engineering

    PubMed Central

    Ford, Brian; Tabassum, Natasha; Nikas, Vasileios; Gallis, Spyros

    2017-01-01

    The following study focuses on the photoluminescence (PL) enhancement of chemically synthesized silicon oxycarbide (SiCxOy) thin films and nanowires through defect engineering via post-deposition passivation treatments. SiCxOy materials were deposited via thermal chemical vapor deposition (TCVD), and exhibit strong white light emission at room-temperature. Post-deposition passivation treatments were carried out using oxygen, nitrogen, and forming gas (FG, 5% H2, 95% N2) ambients, modifying the observed white light emission. The observed white luminescence was found to be inversely related to the carbonyl (C=O) bond density present in the films. The peak-to-peak PL was enhanced ~18 and ~17 times for, respectively, the two SiCxOy matrices, oxygen-rich and carbon-rich SiCxOy, via post-deposition passivations. Through a combinational and systematic Fourier transform infrared spectroscopy (FTIR) and PL study, it was revealed that proper tailoring of the passivations reduces the carbonyl bond density by a factor of ~2.2, corresponding to a PL enhancement of ~50 times. Furthermore, the temperature-dependent and temperature-dependent time resolved PL (TDPL and TD-TRPL) behaviors of the nitrogen and forming gas passivated SiCxOy thin films were investigated to acquire further insight into the ramifications of the passivation on the carbonyl/dangling bond density and PL yield. PMID:28772802

  10. Time dependent-density functional theory (TD-DFT) and experimental studies of UV-Visible spectra and cyclic voltammetry for Cu(II) complex with Et2DTC

    NASA Astrophysics Data System (ADS)

    Valle, Eliana Maira A.; Maltarollo, Vinicius Gonçalves; Almeida, Michell O.; Honorio, Kathia Maria; dos Santos, Mauro Coelho; Cerchiaro, Giselle

    2018-04-01

    In this work, we studied the complexation mode between copper(II) ion and the specific ligand investigated as carriers of metals though biological membranes, diethyldithiocarbamate (Et2DTC). It is important to understand how this occurs because it is an important intracellular chelator with potential therapeutic applications. Theoretical and experimental UV visible studies were performed to investigate the complexation mode between copper and the ligand. Electrochemical studies were also performed to complement the spectroscopic analyses. According to the theoretical calculations, using TD-DFT (Time dependent density functional theory), with B3LYP functional and DGDVZP basis set, implemented in Gaussian 03 package, it was observed that the formation of the complex [Cu(Et2DTC)2] is favorable with higher electron density over the sulfur atoms of the ligand. UV/Vis spectra have a charge transfer band at 450 nm, with the DMSO-d6 band shift from 800 to 650 nm. The electrochemical experiments showed the formation of a new redox process, referring to the complex, where the reduction peak potential of copper is displaced to less positive region. Therefore, the results obtained from this study give important insights on possible mechanisms involved in several biological processes related to the studied system.

  11. Time-Domain Terahertz Computed Axial Tomography NDE System

    NASA Technical Reports Server (NTRS)

    Zimdars, David

    2012-01-01

    NASA has identified the need for advanced non-destructive evaluation (NDE) methods to characterize aging and durability in aircraft materials to improve the safety of the nation's airline fleet. 3D THz tomography can play a major role in detection and characterization of flaws and degradation in aircraft materials, including Kevlar-based composites and Kevlar and Zylon fabric covers for soft-shell fan containment where aging and durability issues are critical. A prototype computed tomography (CT) time-domain (TD) THz imaging system has been used to generate 3D images of several test objects including a TUFI tile (a thermal protection system tile used on the Space Shuttle and possibly the Orion or similar capsules). This TUFI tile had simulated impact damage that was located and the depth of damage determined. The CT motion control gan try was designed and constructed, and then integrated with a T-Ray 4000 control unit and motion controller to create a complete CT TD-THz imaging system prototype. A data collection software script was developed that takes multiple z-axis slices in sequence and saves the data for batch processing. The data collection software was integrated with the ability to batch process the slice data with the CT TD-THz image reconstruction software. The time required to take a single CT slice was decreased from six minutes to approximately one minute by replacing the 320 ps, 100-Hz waveform acquisition system with an 80 ps, 1,000-Hz waveform acquisition system. The TD-THZ computed tomography system was built from pre-existing commercial off-the-shelf subsystems. A CT motion control gantry was constructed from COTS components that can handle larger samples. The motion control gantry allows inspection of sample sizes of up to approximately one cubic foot (.0.03 cubic meters). The system reduced to practice a CT-TDTHz system incorporating a COTS 80- ps/l-kHz waveform scanner. The incorporation of this scanner in the system allows acquisition of 3D slice data with better signal-to-noise using a COTS scanner rather than the gchirped h scanner. The system also reduced to practice a prototype for commercial CT systems for insulating materials where safety concerns cannot accommodate x-ray. A software script was written to automate the COTS software to collect and process TD-THz CT data.

  12. Isolation and characterization of centroacinar/terminal ductal progenitor cells in adult mouse pancreas

    PubMed Central

    Rovira, Meritxell; Scott, Sherri-Gae; Liss, Andrew S.; Jensen, Jan; Thayer, Sarah P.; Leach, Steven D.

    2009-01-01

    The question of whether dedicated progenitor cells exist in adult vertebrate pancreas remains controversial. Centroacinar cells and terminal duct (CA/TD) cells lie at the junction between peripheral acinar cells and the adjacent ductal epithelium, and are frequently included among cell types proposed as candidate pancreatic progenitors. However these cells have not previously been isolated in a manner that allows formal assessment of their progenitor capacities. We have found that a subset of adult CA/TD cells are characterized by high levels of ALDH1 enzymatic activity, related to high-level expression of both Aldh1a1 and Aldh1a7. This allows their isolation by FACS using a fluorogenic ALDH1 substrate. FACS-isolated CA/TD cells are relatively depleted of transcripts associated with differentiated pancreatic cell types. In contrast, they are markedly enriched for transcripts encoding Sca1, Sdf1, c-Met, Nestin, and Sox9, markers previously associated with progenitor populations in embryonic pancreas and other tissues. FACS-sorted CA/TD cells are uniquely able to form self-renewing “pancreatospheres” in suspension culture, even when plated at clonal density. These spheres display a capacity for spontaneous endocrine and exocrine differentiation, as well as glucose-responsive insulin secretion. In addition, when injected into cultured embryonic dorsal pancreatic buds, these adult cells display a unique capacity to contribute to both the embryonic endocrine and exocrine lineages. Finally, these cells demonstrate dramatic expansion in the setting of chronic epithelial injury. These findings suggest that CA/TD cells are indeed capable of progenitor function and may contribute to the maintenance of tissue homeostasis in adult mouse pancreas. PMID:20018761

  13. IQ as moderator of terminal decline in perceptual and motor speed, spatial, and verbal ability: Testing the cognitive reserve hypothesis in a population-based sample followed from age 70 until death.

    PubMed

    Thorvaldsson, Valgeir; Skoog, Ingmar; Johansson, Boo

    2017-03-01

    Terminal decline (TD) refers to acceleration in within-person cognitive decline prior to death. The cognitive reserve hypothesis postulates that individuals with higher IQ are able to better tolerate age-related increase in brain pathologies. On average, they will exhibit a later onset of TD, but once they start to decline, their trajectory is steeper relative to those with lower IQ. We tested these predictions using data from initially nondemented individuals (n = 179) in the H70-study repeatedly measured at ages 70, 75, 79, 81, 85, 88, 90, 92, 95, 97, 99, and 100, or until death, on cognitive tests of perceptual-and-motor-speed and spatial and verbal ability. We quantified IQ using the Raven's Coloured Progressive Matrices (RCPM) test administrated at age 70. We fitted random change point TD models to the data, within a Bayesian framework, conditioned on IQ, age of death, education, and sex. In line with predictions, we found that 1 additional standard deviation on the IQ scale was associated with a delay in onset of TD by 1.87 (95% highest density interval [HDI; 0.20, 4.08]) years on speed, 1.96 (95% HDI [0.15, 3.54]) years on verbal ability, but only 0.88 (95% HDI [-0.93, 3.49]) year on spatial ability. Higher IQ was associated with steeper rate of decline within the TD phase on measures of speed and verbal ability, whereas results on spatial ability were nonconclusive. Our findings provide partial support for the cognitive reserve hypothesis and demonstrate that IQ can be a significant moderator of cognitive change trajectories in old age. (PsycINFO Database Record (c) 2017 APA, all rights reserved).

  14. Teaching Inorganic Photophysics and Photochemistry with Three Ruthenium(II) Polypyridyl Complexes: A Computer-Based Exercise

    ERIC Educational Resources Information Center

    Garino, Claudio; Terenzi, Alessio; Barone, Giampaolo; Salassa, Luca

    2016-01-01

    Among computational methods, DFT (density functional theory) and TD-DFT (time-dependent DFT) are widely used in research to describe, "inter alia," the optical properties of transition metal complexes. Inorganic/physical chemistry courses for undergraduate students treat such methods, but quite often only from the theoretical point of…

  15. Detailed solvent, structural, quantum chemical study and antimicrobial activity of isatin Schiff base

    NASA Astrophysics Data System (ADS)

    Brkić, Dominik R.; Božić, Aleksandra R.; Marinković, Aleksandar D.; Milčić, Miloš K.; Prlainović, Nevena Ž.; Assaleh, Fathi H.; Cvijetić, Ilija N.; Nikolić, Jasmina B.; Drmanić, Saša Ž.

    2018-05-01

    The ratios of E/Z isomers of sixteen synthesized 1,3-dihydro-3-(substituted phenylimino)-2H-indol-2-one were studied using experimental and theoretical methodology. Linear solvation energy relationships (LSER) rationalized solvent influence of the solvent-solute interactions on the UV-Vis absorption maxima shifts (νmax) of both geometrical isomers using the Kamlet-Taft equation. Linear free energy relationships (LFER) in the form of single substituent parameter equation (SSP) was used to analyze substituent effect on pKa, NMR chemical shifts and νmax values. Electron charge density was obtained by the use of Quantum Theory of Atoms in Molecules, i.e. Bader's analysis. The substituent and solvent effect on intramolecular charge transfer (ICT) were interpreted with the aid of time-dependent density functional (TD-DFT) method. Additionally, the results of TD-DFT calculations quantified the efficiency of ICT from the calculated charge-transfer distance (DCT) and amount of transferred charge (QCT). The antimicrobial activity was evaluated using broth microdilution method. 3D QSAR modeling was used to demonstrate the influence of substituents effect as well as molecule geometry on antimicrobial activity.

  16. Assessing the density functional theory-based multireference configuration interaction (DFT/MRCI) method for transition metal complexes

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Escudero, Daniel, E-mail: escudero@kofo.mpg.de, E-mail: thiel@kofo.mpg.de; Thiel, Walter, E-mail: escudero@kofo.mpg.de, E-mail: thiel@kofo.mpg.de

    2014-05-21

    We report an assessment of the performance of density functional theory-based multireference configuration interaction (DFT/MRCI) calculations for a set of 3d- and 4d-transition metal (TM) complexes. The DFT/MRCI results are compared to published reference data from reliable high-level multi-configurational ab initio studies. The assessment covers the relative energies of different ground-state minima of the highly correlated CrF{sub 6} complex, the singlet and triplet electronically excited states of seven typical TM complexes (MnO{sub 4}{sup −}, Cr(CO){sub 6}, [Fe(CN){sub 6}]{sup 4−}, four larger Fe and Ru complexes), and the corresponding electronic spectra (vertical excitation energies and oscillator strengths). It includes comparisons withmore » results from different flavors of time-dependent DFT (TD-DFT) calculations using pure, hybrid, and long-range corrected functionals. The DFT/MRCI method is found to be superior to the tested TD-DFT approaches and is thus recommended for exploring the excited-state properties of TM complexes.« less

  17. Rapid Quantification of N-Methyl-2-pyrrolidone in Polymer Matrices by Thermal Desorption-GC/MS.

    PubMed

    Kim, Young-Min; Kim, Jae Woo; Moon, Hye Mi; Lee, Min-Jin; Hosaka, Akihiko; Watanabe, Atsushi; Teramae, Norio; Park, Young-Kwon; Myung, Seung-Woon

    2017-01-01

    Analysis of a residual solvent in polymeric materials has become an important issue due to the increased regulations and standards for its use. N-Methyl-2-pyrrolidone (NMP) is a solvent widely used in many industries and restricted as one of the chemicals under EU REACH regulations due to its potential harmful effects. In this study, thermal desorption-gas chromatography/mass spectrometry (TD-GC/MS) is applied for the quantitative analysis of NMP with the use of a polymer-coated sample cup. By using the polymer-coated sample cup, the vaporization of NMP was prevented during waiting time before TD-GC/MS analysis. The calibration curve for the TD method showed good linearity (correlation coefficient, r 2 = 0.9998) and precision values (below 5.3% RSD). NMP recovery rates in different polymer matrices (PS, PMMA and PVC) were in the range of 98.8 to 106.6% with RSD values below 5.0%. The quantification result (600 mg NMP/kg PVC) for the blind NMP carrying sample in a PVC matrix by TD-GC/MS was higher than that (532 mg NMP/kg PVC) by solvent extraction-GC/MS method.

  18. Mobility spectrum analytical approach for the type-II Weyl semimetal Td-MoTe2

    NASA Astrophysics Data System (ADS)

    Pei, Q. L.; Luo, X.; Chen, F. C.; Lv, H. Y.; Sun, Y.; Lu, W. J.; Tong, P.; Sheng, Z. G.; Han, Y. Y.; Song, W. H.; Zhu, X. B.; Sun, Y. P.

    2018-02-01

    The extreme magnetoresistance (XMR) in orthorhombic W/MoTe2 arises from the combination of the perfect electron-hole (e-h) compensation effect and the unique orbital texture topology, which have comprised an intriguing research field in materials physics. Herein, we apply a special analytical approach as a function of mobility (μ-spectrum) without any hypothesis. Based on the interpretations of longitudinal and transverse electric transport of Td-MoTe2, the types and the numbers of carriers can be obtained. There are three observations: the large residual resistivity ratio can be observed in the MoTe2 single crystal sample, which indicates that the studied crystal is of high quality; we observed three electron-pockets and three hole-ones from the μ-spectrum and that the ratio of h/e is much less than 1, which shows that MoTe2 is more e-like; different from the separated peaks obtained from the hole-like μ-spectrum, those of the electron-like one are continuous, which may indicate the topological feature of electron-pockets in Td-MoTe2. The present results may provide an important clue to understanding the mechanism of the XMR effect in Td-MoTe2.

  19. 27 CFR 21.6 - Incorporations by reference.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ..._regulations/ibr_locations.html. (b) Material from Parts 23, 25, and 29 of the 1980 Annual Book of ASTM..._locations.html. (c) Material from the “Official Methods of Analysis of the Association of Official.../federal_register/code_of_federal_regulations/ibr_locations.html. [T.D. ATF-133, 48 FR 24673, June 2, 1983...

  20. 19 CFR 102.17 - Non-qualifying operations.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... TREASURY RULES OF ORIGIN Rules of Origin § 102.17 Non-qualifying operations. A foreign material shall not... General Rule of Interpretation 2(a), without any additional operation other than minor processing. [T.D...

  1. Mine is better than yours: Investigating the ownership effect in children with autism spectrum disorder and typically developing children.

    PubMed

    Hartley, Calum; Fisher, Sophie

    2018-03-01

    Ownership has a unique and privileged influence on human psychology. Typically developing (TD) children judge their objects to be more desirable and valuable than similar objects belonging to others. This 'ownership effect' is due to processing one's property in relation to 'the self'. Here we explore whether children with autism spectrum disorder (ASD) - a population with impaired self-understanding - prefer and over-value property due to ownership. In Experiment 1, we discovered that children with ASD did not favour a randomly endowed toy and frequently traded for a different object. By contrast, TD children showed a clear preference for their randomly endowed toy and traded infrequently. Both populations also demonstrated highly-accurate tracking of owner-object relationships. Experiment 2 showed that both TD children and children with ASD over-value their toys if they are self-selected and different from other-owned toys. Unlike TD children, children with ASD did not over-value their toys in comparison to non-owned identical copies. This finding was replicated in Experiment 3, which also established that mere ownership elicited over-valuation of randomly endowed property in TD children. However, children with ASD did not consistently regard their randomly endowed toys as the most valuable, and evaluated property irrespective of ownership. Our findings show that mere ownership increases preferences and valuations for self-owned property in TD children, but not children with ASD. We propose that deficits in self-understanding may diminish ownership effects in ASD, eliciting a more economically-rational strategy that prioritises material qualities (e.g. what a toy is) rather than whom it belongs to. Copyright © 2017 Elsevier B.V. All rights reserved.

  2. Materials Innovation for Next-Generation T&D Grid Components. Workshop Summary Report

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Taylor, Emmanuel; Kramer, Caroline; Marchionini, Brian

    The Materials Innovations for Next-Generation T&D Grid Components Workshop was co-sponsored by the U.S. Department of Energy (DOE) Office of Electricity Delivery and Energy Reliability and the Oak Ridge National Laboratory (ORNL) and held on August 26 27, 2015, at the ORNL campus in Oak Ridge, Tennessee. The workshop was planned and executed under the direction of workshop co-chair Dr. Kerry Cheung (DOE) and co-chair Dr. Dominic Lee (ORNL). The information contained herein is based on the results of the workshop, which was attended by nearly 50 experts from government, industry, and academia. The research needs and pathways described inmore » this report reflect the expert opinions of workshop participants, but they are not intended to represent the views of the entire electric power community.« less

  3. Design and characterization of thick InxGa1-xAs metamorphic buffer layers grown by hydride vapor phase epitaxy

    NASA Astrophysics Data System (ADS)

    Schulte, K. L.; Zutter, B. T.; Wood, A. W.; Babcock, S. E.; Kuech, T. F.

    2014-03-01

    Thick InxGa1-xAs metamorphic buffer layers (MBLs) grown by hydride vapor phase epitaxy (HVPE) were studied. Relationships between MBL properties and growth parameters such as grading rate, cap layer thickness, final xInAs, and deposition temperature (TD) were explored. The MBLs were characterized by measurement of in-plane residual strain (ɛ¦¦), surface etch pit density (EPD), and surface roughness. Capping layer thickness had a strong effect on strain relaxation, with thickly capped samples exhibiting the lowest ɛ¦¦. EPD was higher in samples with thicker caps, reflecting their increased relaxation through dislocation generation. ɛ¦¦ and EPD were weakly affected by the grading rate, making capping layer thickness the primary structural parameter which controls these properties. MBLs graded in discrete steps had similar properties to MBLs with continuous grading. In samples with identical thickness and 10-step grading style, ɛ¦¦ increased almost linearly with final xInAs, while total relaxation stayed relatively constant. Relaxation as a function of xInAs could be described by an equilibrium model in which dislocation nucleation is impeded by the energy of the existing dislocation array. EPD was constant from xInAs = 0 to 0.24 then increased exponentially, which is related to the increased dislocation interaction and blocking seen at higher dislocation densities. RMS roughness increased with xInAs above a certain strain rate (0.15%/µm) samples grown below this level possessed large surface hillocks and high roughness values. The elimination of hillocks at higher values of xInAs is attributed to increased density of surface steps and is related to the out-of-plane component of the burgers vector of the dominant type of 60° dislocation. TD did not affect ɛ¦¦ for samples with a given xInAs. EPD tended to increase with TD, indicating dislocation glide likely is impeded at higher temperatures.

  4. Advanced Chemistry Collection, 2nd Edition

    NASA Astrophysics Data System (ADS)

    2001-11-01

    Software requirements are given in Table 3. Some programs have additional special requirements. Please see the individual program abstracts at JCE Online or the documentation included on the CD-ROM for more specific information. Table 3. General software requirements for the Advanced Chemistry Collection.

    ComputerSystemOther Software(Required by one or more programs)
    Mac OS compatibleSystem 7.6.1 or higherAcrobat Reader (included)Mathcad; Mathematica;MacMolecule2; QuickTime 4; HyperCard Player
    Windows CompatibleWindows 2000, 98, 95, NT 4Acrobat Reader (included)Mathcad; Mathematica;PCMolecule2; QuickTime 4;HyperChem; Excel

    Literature Cited

    1. General Chemistry Collection, 5th ed.; J. Chem. Educ. Software, 2001, SP16.
    2. Advanced Chemistry Collection; J. Chem. Educ. Software, 2001, SP28.

  5. 2007 Tactical Wheeled Vehicles Conference (TWV)

    DTIC Science & Technology

    2007-02-06

    Reception and Super Bowl Party The DeAnza Ballroom I and II Monday, February 5, 2007 7:00 a.m. - 8:00 a.m. Continental Breakfast Serra... Reception The DeAnza Ballroom I and II The Portola Plaza Hotel at Monterey Bay Evening on Own - Enjoy Monterey! Tuesday, February 6, 2007 7:00...M967, M969, M870) 2006 2008 | 2007 | 2009 | Tech Insertion HMMWV FMTV HEMTT 915 Trailers 2010 | TD TD TD TD TD TD TD TD TD TD TD Expedited

  6. Electronic Circular Dichroism of [16]Helicene With Simplified TD-DFT: Beyond the Single Structure Approach.

    PubMed

    Bannwarth, Christoph; Seibert, Jakob; Grimme, Stefan

    2016-05-01

    The electronic circular dichroism (ECD) spectrum of the recently synthesized [16]helicene and a derivative comprising two triisopropylsilyloxy protection groups was computed by means of the very efficient simplified time-dependent density functional theory (sTD-DFT) approach. Different from many previous ECD studies of helicenes, nonequilibrium structure effects were accounted for by computing ECD spectra on "snapshots" obtained from a molecular dynamics (MD) simulation including solvent molecules. The trajectories are based on a molecule specific classical potential as obtained from the recently developed quantum chemically derived force field (QMDFF) scheme. The reduced computational cost in the MD simulation due to the use of the QMDFF (compared to ab-initio MD) as well as the sTD-DFT approach make realistic spectral simulations feasible for these compounds that comprise more than 100 atoms. While the ECD spectra of [16]helicene and its derivative computed vertically on the respective gas phase, equilibrium geometries show noticeable differences, these are "washed" out when nonequilibrium structures are taken into account. The computed spectra with two recommended density functionals (ωB97X and BHLYP) and extended basis sets compare very well with the experimental one. In addition we provide an estimate for the missing absolute intensities of the latter. The approach presented here could also be used in future studies to capture nonequilibrium effects, but also to systematically average ECD spectra over different conformations in more flexible molecules. Chirality 28:365-369, 2016. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

  7. Coronal Holes and Solar f -Mode Wave Scattering Off Linear Boundaries

    NASA Astrophysics Data System (ADS)

    Hess Webber, Shea A.

    2016-11-01

    Coronal holes (CHs) are solar atmospheric features that have reduced emission in the extreme ultraviolet (EUV) spectrum due to decreased plasma density along open magnetic field lines. CHs are the source of the fast solar wind, can influence other solar activity, and track the solar cycle. Our interest in them deals with boundary detection near the solar surface. Detecting CH boundaries is important for estimating their size and tracking their evolution through time, as well as for comparing the physical properties within and outside of the feature. In this thesis, we (1) investigate CHs using statistical properties and image processing techniques on EUV images to detect CH boundaries in the low corona and chromosphere. SOHO/EIT data is used to locate polar CH boundaries on the solar limb, which are then tracked through two solar cycles. Additionally, we develop an edge-detection algorithm that we use on SDO/AIA data of a polar hole extension with an approximately linear boundary. These locations are used later to inform part of the helioseismic investigation; (2) develop a local time-distance (TD) helioseismology technique that can be used to detect CH boundary signatures at the photospheric level. We employ a new averaging scheme that makes use of the quasi-linear topology of elongated scattering regions, and create simulated data to test the new technique and compare results of some associated assumptions. This method enhances the wave propagation signal in the direction perpendicular to the linear feature and reduces the computational time of the TD analysis. We also apply a new statistical analysis of the significance of differences between the TD results; and (3) apply the TD techniques to solar CH data from SDO/HMI. The data correspond to the AIA data used in the edge-detection algorithm on EUV images. We look for statistically significant differences between the TD results inside and outside the CH region. In investigation (1), we found that the polar CH areas did not change significantly between minima, even though the magnetic field strength weakened. The results of (2) indicate that TD helioseismology techniques can be extended to make use of feature symmetry in the domain. The linear technique used here produces results that differ between a linear scattering region and a circular scattering region, shown using the simulated data algorithm. This suggests that using usual TD methods on scattering regions that are radially asymmetric may produce results with signatures of the anisotropy. The results of (1) and (3) indicate that the TD signal within our CH is statistically significantly different compared to unrelated quiet sun results. Surprisingly, the TD results in the quiet sun near the CH boundary also show significant differences compared to the separate quiet sun.

  8. Hard time to be parents? Sea urchin fishery shifts potential reproductive contribution of population onto the shoulders of the young adults.

    PubMed

    Loi, Barbara; Guala, Ivan; Pires da Silva, Rodrigo; Brundu, Gianni; Baroli, Maura; Farina, Simone

    2017-01-01

    In Sardinia, as in other regions of the Mediterranean Sea, sustainable fisheries of the sea urchin Paracentrotus lividus have become a necessity. At harvesting sites, the systematic removal of large individuals (diameter ≥ 50 mm) seriously compromises the biological and ecological functions of sea urchin populations. Specifically, in this study, we compared the reproductive potential of the populations from Mediterranean coastal areas which have different levels of sea urchin fishing pressure. The areas were located at Su Pallosu Bay, where pressure is high and Tavolara-Punta Coda Cavallo, a marine protected area where sea urchin harvesting is low. Reproductive potential was estimated by calculating the gonadosomatic index (GSI) from June 2013 to May 2014 both for individuals of commercial size (diameter without spines, TD ≥ 50 mm) and the undersized ones with gonads (30 ≤ TD < 40 mm and 40 ≤ TD < 50 mm). Gamete output was calculated for the commercial-size class and the undersized individuals with fertile gonads (40 ≤ TD < 50 mm) in relation to their natural density (gamete output per m 2 ). The reproductive potential of populations was slightly different at the beginning of the sampling period but it progressed at different rates with an early spring spawning event in the high-pressure zone and two gamete depositions in early and late spring in the low-pressure zone. For each fertile size class, GSI values changed significantly during the year of our study and between the two zones. Although the multiple spawning events determined a two-fold higher total gamete output of population (popTGO) in the low-pressure zone, the population mean gamete output (popMGO) was similar in the two zones. In the high-pressure zone, the commercial-sized individuals represented approximatively 5% of the population, with almost all the individuals smaller than 60 mm producing an amount of gametes nearly three times lower than the undersized ones. Conversely, the high density of the undersized individuals released a similar amount of gametes to the commercial-size class in the low-pressure zone. Overall, the lack of the commercial-size class in the high-pressure zone does not seem to be very alarming for the self-supporting capacity of the population, and the reproductive potential contribution seems to depend more on the total density of fertile sea urchins than on their size. However, since population survival in the high-pressure zone is supported by the high density of undersized sea urchins between 30 and 50 mm, management measures should be addressed to maintain these sizes and to shed light on the source of the larval supply.

  9. Hard time to be parents? Sea urchin fishery shifts potential reproductive contribution of population onto the shoulders of the young adults

    PubMed Central

    Guala, Ivan; Pires da Silva, Rodrigo; Brundu, Gianni; Baroli, Maura; Farina, Simone

    2017-01-01

    Background In Sardinia, as in other regions of the Mediterranean Sea, sustainable fisheries of the sea urchin Paracentrotus lividus have become a necessity. At harvesting sites, the systematic removal of large individuals (diameter ≥ 50 mm) seriously compromises the biological and ecological functions of sea urchin populations. Specifically, in this study, we compared the reproductive potential of the populations from Mediterranean coastal areas which have different levels of sea urchin fishing pressure. The areas were located at Su Pallosu Bay, where pressure is high and Tavolara-Punta Coda Cavallo, a marine protected area where sea urchin harvesting is low. Methods Reproductive potential was estimated by calculating the gonadosomatic index (GSI) from June 2013 to May 2014 both for individuals of commercial size (diameter without spines, TD ≥ 50 mm) and the undersized ones with gonads (30 ≤ TD < 40 mm and 40 ≤ TD < 50 mm). Gamete output was calculated for the commercial-size class and the undersized individuals with fertile gonads (40 ≤ TD < 50 mm) in relation to their natural density (gamete output per m2). Results The reproductive potential of populations was slightly different at the beginning of the sampling period but it progressed at different rates with an early spring spawning event in the high-pressure zone and two gamete depositions in early and late spring in the low-pressure zone. For each fertile size class, GSI values changed significantly during the year of our study and between the two zones. Although the multiple spawning events determined a two-fold higher total gamete output of population (popTGO) in the low-pressure zone, the population mean gamete output (popMGO) was similar in the two zones. In the high-pressure zone, the commercial-sized individuals represented approximatively 5% of the population, with almost all the individuals smaller than 60 mm producing an amount of gametes nearly three times lower than the undersized ones. Conversely, the high density of the undersized individuals released a similar amount of gametes to the commercial-size class in the low-pressure zone. Discussion Overall, the lack of the commercial-size class in the high-pressure zone does not seem to be very alarming for the self-supporting capacity of the population, and the reproductive potential contribution seems to depend more on the total density of fertile sea urchins than on their size. However, since population survival in the high-pressure zone is supported by the high density of undersized sea urchins between 30 and 50 mm, management measures should be addressed to maintain these sizes and to shed light on the source of the larval supply. PMID:28289567

  10. Form-Stable Phase Change Materials Based on Eutectic Mixture of Tetradecanol and Fatty Acids for Building Energy Storage: Preparation and Performance Analysis

    PubMed Central

    Huang, Jingyu; Lu, Shilei; Kong, Xiangfei; Liu, Shangbao; li, Yiran

    2013-01-01

    This paper is focused on preparation and performance analysis of a series of form-stable phase change materials (FSPCMs), based on eutectic mixtures as phase change materials (PCMs) for thermal energy storage and high-density polyethylene (HDPE)-ethylene-vinyl acetate (EVA) polymer as supporting materials. The PCMs were eutectic mixtures of tetradecanol (TD)–capric acid (CA), TD–lauric acid (LA), and TD–myristic acid (MA), which were rarely explored before. Thermal properties of eutectic mixtures and FSPCMs were measured by differential scanning calorimeter (DSC). The onset melting/solidification temperatures of form-stable PCMs were 19.13 °C/13.32 °C (FS TD–CA PCM), 24.53 °C/24.92 °C (FS TD–LA PCM), and 33.15 °C/30.72 °C (FS TD–MA PCM), respectively, and latent heats were almost greater than 90 J/g. The surface morphologies and chemical stability of form-stable PCM were surveyed by scanning electron microscopy (SEM) and Fourier-transform infrared (FT-IR) spectroscopy, respectively. The thermal cycling test revealed that the thermal reliability of these three form-stable PCMs was good. Thermal storage/release experiment indicated melting/solidification time was shortened by introducing 10 wt % aluminum powder (AP). It is concluded that these FSPCMs can act as potential building thermal storage materials in terms of their satisfactory thermal properties. PMID:28788358

  11. General Chemistry Collection for Students, 6th Edition

    NASA Astrophysics Data System (ADS)

    2002-05-01

    System requirements are given in Tables 2a and b. Some programs have additional special requirements. Please see the individual program abstracts at JCE Online or the documentation included on the CD-ROM for more specific information.

    Table 2a. Hardware Required
    Computer CPU RAM Drives Graphics
    Mac OS Power Macintosh ≥ 64 MB CD-ROMHard Drive ≥ 256 colors;≥ 800x600
    Windows Pentium ≥ 64 MB CD-ROMHard Drive SVGA;≥ 256 colors;≥ 800x600
    Table 2b. Software Required

  12. Travellers' diarrhoea: Impact of TD definition and control group design on study results.

    PubMed

    Lääveri, Tinja; Pakkanen, Sari H; Kirveskari, Juha; Kantele, Anu

    2018-02-02

    Travellers' diarrhoea (TD) is a common health problem among visitors to the (sub)tropics. Much research deals with aetiology, prevention, and post-infection sequalae, yet the data may not allow comparisons due to incompatible definitions of TD and No TD control groups. The impact of defining TD and No TD control groups was explored by revisiting our recent data. We set up two TD groups: classical TD i.e. ≥3 loose or liquid stools/day and WHO TD (diarrhoea as defined by the WHO) i.e. any diarrhoea, and four No TD groups by TD definition and timing (no classical/WHO TD during travel, no ongoing classical/WHO TD). TD was recorded for 37% versus 65% of subjects when using classical versus WHO definitions, respectively; the proportions of the various pathogens proved similar. The strictest criterion for the No TD control group (no WHO TD during travel) yielded pathogens among 61% and the least strict (no ongoing classical TD) among 73% of the travellers; the differences were greatest for enteroaggregative Escherichia coli and Campylobacter. Definition of TD and control group design substantially impact on TD study results. The WHO definition yields more cases, but the pathogen selection is similar by both definitions. Design of the No TD control group was found critical: only those remaining asymptomatic throughout the journey should be included. Copyright © 2018 Elsevier Ltd. All rights reserved.

  13. 27 CFR 25.15 - Materials for the production of beer.

    Code of Federal Regulations, 2013 CFR

    2013-04-01

    ..., grain of any kind, bran, glucose, sugar, and molasses are substitutes for malt. In addition, you may... consist of alcohol derived from added flavors and other nonbeverage ingredients containing alcohol. [T.D...

  14. 27 CFR 25.15 - Materials for the production of beer.

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ..., grain of any kind, bran, glucose, sugar, and molasses are substitutes for malt. In addition, you may... consist of alcohol derived from added flavors and other nonbeverage ingredients containing alcohol. [T.D...

  15. 27 CFR 25.15 - Materials for the production of beer.

    Code of Federal Regulations, 2012 CFR

    2012-04-01

    ..., grain of any kind, bran, glucose, sugar, and molasses are substitutes for malt. In addition, you may... consist of alcohol derived from added flavors and other nonbeverage ingredients containing alcohol. [T.D...

  16. 27 CFR 25.15 - Materials for the production of beer.

    Code of Federal Regulations, 2014 CFR

    2014-04-01

    ..., grain of any kind, bran, glucose, sugar, and molasses are substitutes for malt. In addition, you may... consist of alcohol derived from added flavors and other nonbeverage ingredients containing alcohol. [T.D...

  17. MCD spectroscopy and TD-DFT calculations of low symmetry subnaphthalocyanine analogs.

    PubMed

    Mack, John; Otaki, Tatsuya; Durfee, William S; Kobayashi, Nagao; Stillman, Martin J

    2014-07-01

    Magnetic circular dichroism (MCD) spectroscopy and time-dependent density functional theory (TD-DFT) calculations are used to analyze the electronic structure and optical properties of low-symmetry subnaphthalocyanine analogs with AAB and ABB structures formed during mixed condensations of tetrafluorophthalonitrile and 2,3-naphthalenedicarbonitrile. The results demonstrate that trends observed in the properties of phthalocyanine analogs can be used to fine tune the optical properties so that the Q(0,0) bands lie in the red region, in a manner that does not significantly destabilize the highest occupied molecular orbital (HOMO) energy relative to that of the parent subphthalocyanine ligand. Attempts to study the spectroscopy of anion radical species proved unsuccessful, since they proved to be unstable. Copyright © 2014 Elsevier Inc. All rights reserved.

  18. Integral ceramic superstructure evaluation using time domain optical coherence tomography

    NASA Astrophysics Data System (ADS)

    Sinescu, Cosmin; Bradu, Adrian; Topala, Florin I.; Negrutiu, Meda Lavinia; Duma, Virgil-Florin; Podoleanu, Adrian G.

    2014-02-01

    Optical Coherence Tomography (OCT) is a non-invasive low coherence interferometry technique that includes several technologies (and the corresponding devices and components), such as illumination and detection, interferometry, scanning, adaptive optics, microscopy and endoscopy. From its large area of applications, we consider in this paper a critical aspect in dentistry - to be investigated with a Time Domain (TD) OCT system. The clinical situation of an edentulous mandible is considered; it can be solved by inserting 2 to 6 implants. On these implants a mesostructure will be manufactured and on it a superstructure is needed. This superstructure can be integral ceramic; in this case materials defects could be trapped inside the ceramic layers and those defects could lead to fractures of the entire superstructure. In this paper we demonstrate that a TD-OCT imaging system has the potential to properly evaluate the presence of the defects inside the ceramic layers and those defects can be fixed before inserting the prosthesis inside the oral cavity. Three integral ceramic superstructures were developed by using a CAD/CAM technology. After the milling, the ceramic layers were applied on the core. All the three samples were evaluated by a TD-OCT system working at 1300 nm. For two of the superstructures evaluated, no defects were found in the most stressed areas. The third superstructure presented four ceramic defects in the mentioned areas. Because of those defects the superstructure may fracture. The integral ceramic prosthesis was send back to the dental laboratory to fix the problems related to the material defects found. Thus, TD-OCT proved to be a valuable method for diagnosing the ceramic defects inside the integral ceramic superstructures in order to prevent fractures at this level.

  19. Nearest neighbor imputation of species-level, plot-scale forest structure attributes from LiDAR data

    Treesearch

    Andrew T. Hudak; Nicholas L. Crookston; Jeffrey S. Evans; David E. Hall; Michael J. Falkowski

    2008-01-01

    Meaningful relationships between forest structure attributes measured in representative field plots on the ground and remotely sensed data measured comprehensively across the same forested landscape facilitate the production of maps of forest attributes such as basal area (BA) and tree density (TD). Because imputation methods can efficiently predict multiple response...

  20. Synthesis, spectroscopic characterization and quantum chemical computational studies of (S)-N-benzyl-1-phenyl-5-(pyridin-2-yl)-pent-4-yn-2-amine

    NASA Astrophysics Data System (ADS)

    Kose, Etem; Atac, Ahmet; Karabacak, Mehmet; Karaca, Caglar; Eskici, Mustafa; Karanfil, Abdullah

    2012-11-01

    The synthesis and characterization of a novel compound (S)-N-benzyl-1-phenyl-5-(pyridin-2-yl)-pent-4-yn-2-amine (abbreviated as BPPPYA) was presented in this study. The spectroscopic properties of the compound were investigated by FT-IR, NMR and UV spectroscopy experimentally and theoretically. The molecular geometry and vibrational frequencies of the BPPPYA in the ground state were calculated by using density functional theory (DFT) B3LYP method invoking 6-311++G(d,p) basis set. The geometry of the BPPPYA was fully optimized, vibrational spectra were calculated and fundamental vibrations were assigned on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method and PQS program. The results of the energy and oscillator strength calculated by time-dependent density functional theory (TD-DFT) and CIS approach complement with the experimental findings. Total and partial density of state (TDOS and PDOS) and also overlap population density of state (COOP or OPDOS) diagrams analysis were presented. The theoretical NMR chemical shifts (1H and 13C) complement with experimentally measured ones. The dipole moment, linear polarizability and first hyperpolarizability values were also computed. The linear polarizabilities and first hyper polarizabilities of the studied molecule indicate that the compound is a good candidate of nonlinear optical materials. The calculated vibrational wavenumbers, absorption wavelengths and chemical shifts showed the best agreement with the experimental results.

    1. Quantum mechanical, spectroscopic studies (FT-IR, FT-Raman, NMR, UV) and normal coordinates analysis on 3-([2-(diaminomethyleneamino) thiazol-4-yl] methylthio)-N'-sulfamoylpropanimidamide

      NASA Astrophysics Data System (ADS)

      Muthu, S.; Uma Maheswari, J.; Sundius, Tom

      2013-05-01

      Famotidine (3-([2-(diaminomethyleneamino) thiazol-4-yl] methylthio)-N'-sulfamoylpropanimidamide) is a histamine H2-receptor antagonist that inhibits stomach acid production, and it is commonly used in the treatment of peptic ulcer disease (PUD) and gastroesophageal reflux disease (GERD/GORD). Quantum chemical calculations of the equilibrium geometry of famotidine in the ground state were carried out using density functional theory (DFT/B3LYP) with the 6-311G(d,p) basis set. In addition, harmonic vibrational frequencies, infrared intensities and Raman activities were calculated at the same level of theory. A detailed interpretation of the infrared and Raman spectrum of the drug is also reported. Theoretical simulations of the FT-IR, and FT-Raman spectra of the title compound have been calculated. Good correlations between the experimental 1H and 13C NMR chemical shifts and calculated GIAO shielding tensors were found. The results of the energy and oscillator strength calculations by time-dependent density functional theory (TD-DFT) supplement the experimental findings. Total and partial density of state (TDOS and PDOS) and also overlap population density of state (COOP or OPDOS) diagrams analysis were presented. The dipole moment, linear polarizability and first order hyperpolarizability values were also computed. The linear polarizability and first order hyperpolarizabilities of the studied molecule indicate that the compound is a good candidate for nonlinear optical materials.

    2. Time-dependent density functional theory (TD-DFT) coupled with reference interaction site model self-consistent field explicitly including spatial electron density distribution (RISM-SCF-SEDD)

      DOE Office of Scientific and Technical Information (OSTI.GOV)

      Yokogawa, D., E-mail: d.yokogawa@chem.nagoya-u.ac.jp; Institute of Transformative Bio-Molecules

      2016-09-07

      Theoretical approach to design bright bio-imaging molecules is one of the most progressing ones. However, because of the system size and computational accuracy, the number of theoretical studies is limited to our knowledge. To overcome the difficulties, we developed a new method based on reference interaction site model self-consistent field explicitly including spatial electron density distribution and time-dependent density functional theory. We applied it to the calculation of indole and 5-cyanoindole at ground and excited states in gas and solution phases. The changes in the optimized geometries were clearly explained with resonance structures and the Stokes shift was correctly reproduced.

    3. Electron Transport Coefficients and Effective Ionization Coefficients in SF6-O2 and SF6-Air Mixtures Using Boltzmann Analysis

      NASA Astrophysics Data System (ADS)

      Wei, Linsheng; Xu, Min; Yuan, Dingkun; Zhang, Yafang; Hu, Zhaoji; Tan, Zhihong

      2014-10-01

      The electron drift velocity, electron energy distribution function (EEDF), density-normalized effective ionization coefficient and density-normalized longitudinal diffusion velocity are calculated in SF6-O2 and SF6-Air mixtures. The experimental results from a pulsed Townsend discharge are plotted for comparison with the numerical results. The reduced field strength varies from 40 Td to 500 Td (1 Townsend=10-17 V·cm2) and the SF6 concentration ranges from 10% to 100%. A Boltzmann equation associated with the two-term spherical harmonic expansion approximation is utilized to gain the swarm parameters in steady-state Townsend. Results show that the accuracy of the Boltzmann solution with a two-term expansion in calculating the electron drift velocity, electron energy distribution function, and density-normalized effective ionization coefficient is acceptable. The effective ionization coefficient presents a distinct relationship with the SF6 content in the mixtures. Moreover, the E/Ncr values in SF6-Air mixtures are higher than those in SF6-O2 mixtures and the calculated value E/Ncr in SF6-O2 and SF6-Air mixtures is lower than the measured value in SF6-N2. Parametric studies conducted on these parameters using the Boltzmann analysis offer substantial insight into the plasma physics, as well as a basis to explore the ozone generation process.

    4. Combined spectroscopic, DFT, TD-DFT and MD study of newly synthesized thiourea derivative

      NASA Astrophysics Data System (ADS)

      Menon, Vidya V.; Sheena Mary, Y.; Shyma Mary, Y.; Panicker, C. Yohannan; Bielenica, Anna; Armaković, Stevan; Armaković, Sanja J.; Van Alsenoy, Christian

      2018-03-01

      A novel thiourea derivative, 1-(3-bromophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea (ANF-22) is synthesized and characterized by FTIR, FT-Raman and NMR spectroscopy experimentally and theoretically. A detailed conformational analysis of the title molecule has been conducted in order to locate the lowest energy geometry, which was further subjected to the detailed investigation of spectroscopic, reactive, degradation and docking studies by density functional theory (DFT) calculations and molecular dynamics (MD) simulations. Time dependent DFT (TD-DFT) calculations have been used also in order to simulate UV spectra and investigate charge transfer within molecule. Natural bond orbital analysis has been performed analyzing the charge delocalization and using HOMO and LUMO energies the electronic properties are analyzed. Molecular electrostatic potential map is used for the quantitative measurement of active sites in the molecule. In order to determine the locations possibly prone to electrophilic attacks we have calculated average local ionization energies and mapped them to the electron density surface. Further insight into the local reactivity properties have been obtained by calculation of Fukui functions, also mapped to the electron density surface. Possible degradation properties by the autoxidation mechanism have been assessed by calculations of bond dissociation energies for hydrogen abstraction. Atoms of title molecule with significant interactions with water molecules have been determined by calculations of radial distribution functions. The title compound can be a lead compound for developing new analgesic drug.

    5. Temporal discounting and emotional self-regulation in children with attention-deficit/hyperactivity disorder.

      PubMed

      Utsumi, Daniel Augusto; Miranda, Mônica Carolina; Muszkat, Mauro

      2016-12-30

      Temporal Discounting (TD) reflects a tendency to discount a reward more deeply the longer its delivery is delayed. TD tasks and behavioral scales have been used to investigate 'hot' executive functions in ADHD. The present study analyzed TD task performance shown by ADHD and control groups for correlations with emotional self-regulation metrics from two scales, the Behavior Rating Inventory of Executive Functions (BRIEF) and the Child Behavior Checklist (CBCL). Children (ages 8-12) with ADHD (n=25) and controls (n=24) were assessed using material rewards (toys) for three types of task: Hypothetical (H); Hypothetical with temporal expectation (HTE); and Real (R). Between-group differences were found for the HTE task, on which the ADHD group showed a higher rate of discounting their favorite toy over time, especially at 10s and 20s. This was the only task on which performance significantly correlated with BRIEF metrics, thus suggesting associations between impulsivity and low emotional self-regulation, but no task was correlated with CBCL score. The conclusion is that tasks involving toys and HTE in particular may be used to investigate TD in children with ADHD and as a means of evaluating the interface between the reward system and emotional self-regulation. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.

    6. A Review of Parametric Oscillators and Mixers and an Evaluation of Materials for 2 - 6 micrometer Applications

      DTIC Science & Technology

      1974-07-01

      44 ’a N -1 - ’ O𔃺 0 IU U O hl af f T o 8 N0 N 0!I .II . I N tD . N - -- N" N c00 0 ’~ 0 t4 .W 1 A 0 0 40 Q, Z.- 4 cc I n In m-" In w) ’n 41 N z0...Id 36 - 12 (Ref 39) Ref. 39,40 Id 14 I Id36 td Jsine (Type I) _____1 36__ _ _ _ _ __ _ _ _ _ _ _ 36 AgGaSe 2 T2m Negative Id 36 = 3 (Ref 41) Ref...4~~C’.-4.4 ’-tCl -40 (4C’J’J.l00 .-4.I.- 00 H. 04MrIrI"c) ý - 2- td Ln oo N o 0 NC 4’.OC4 V- N-: - C4 ~s ~~ NV.%D a 0t- 4 - n &nIfVl r cN O 1t N

    7. Optimization and Validation of Thermal Desorption Gas Chromatography-Mass Spectrometry for the Determination of Polycyclic Aromatic Hydrocarbons in Ambient Air

      PubMed Central

      Durana, Nieves; García, José Antonio; Gómez, María Carmen; Alonso, Lucio

      2018-01-01

      Thermal desorption (TD) coupled with gas chromatography/mass spectrometry (TD-GC/MS) is a simple alternative that overcomes the main drawbacks of the solvent extraction-based method: long extraction times, high sample manipulation, and large amounts of solvent waste. This work describes the optimization of TD-GC/MS for the measurement of airborne polycyclic aromatic hydrocarbons (PAHs) in particulate phase. The performance of the method was tested by Standard Reference Material (SRM) 1649b urban dust and compared with the conventional method (Soxhlet extraction-GC/MS), showing a better recovery (mean of 97%), precision (mean of 12%), and accuracy (±25%) for the determination of 14 EPA PAHs. Furthermore, other 15 nonpriority PAHs were identified and quantified using their relative response factors (RRFs). Finally, the proposed method was successfully applied for the quantification of PAHs in real 8 h-samples (PM10), demonstrating its capability for determination of these compounds in short-term monitoring. PMID:29854561

    8. Doping magnesium hydroxide with sodium nitrate: a new approach to tune the dehydration reactivity of heat-storage materials.

      PubMed

      Shkatulov, Alexandr; Krieger, Tamara; Zaikovskii, Vladimir; Chesalov, Yurii; Aristov, Yuri

      2014-11-26

      Thermochemical energy storage (TES) provides a challenging approach for improving the efficiency of various energy systems. Magnesium hydroxide, Mg(OH)2, is known as a suitable material for TES at temperature T>300 °C. In this work, the thermal decomposition of Mg(OH)2 in the absence and presence of sodium nitrate (NaNO3) is investigated to adapt this material for TES at T<300 °C. The most notable observations described for the doped Mg(OH)2 are (1) a significant reduction of the decomposition temperature Td that allows tuning the dehydration reactivity by varying the NaNO3 content. The Td decrease by 25 °C is revealed at a salt content Y≤2.0 wt %. The maximum Td depression of some 50 °C is observed at Y=15-20 wt %; (2) the NaNO3-doped Mg(OH)2 decomposes considerably faster under conditions typical for closed TES cycles (at T>300 °C in vapor atmosphere) than a pure Mg(OH)2; (3) the morphology of the dehydration product (MgO) dramatically changes. Differential scanning calorimetry, high-resolution transmission electron microscopy, X-ray diffraction, X-ray photoelectron spectroscopy, and vibrational spectroscopy (IR and Raman) are used to study the observed effects and to elucidate possible ways the NaNO3 influences the Mg(OH)2 dehydration and morphology of the dehydration product. The mechanism involving a chemical interaction between the salt and the hydroxide accompanied by nitrate embedding into brucite layers is discussed.

    9. Influence of light-dark schedules and stocking density on behaviour, risk of leg problems and occurrence of chronic fear in broilers.

      PubMed

      Sanotra, G S; Lund, J Damkjer; Vestergaard, K S

      2002-07-01

      1. The aims of this study were to determine (1) the effect of light-dark schedules on the walking ability, the risk of tibial dyschondroplasia (TD) as well as the duration of tonic immobility (TI) reactions in commercial broiler flocks and (2) the effect of a daily dark period and reduced density on the behaviour of broiler chickens. 2. Experiment 1. Group 1 had a 2 to 8 h daily dark period from 2 to 26 d of age (light-dark programme A) at a stocking density of 28.4 chicks/m2. Group 2 had 8 h of darkness daily from 2 to 38 d of age (light-dark programme B) at 24 chicks/m2. The control group had 24 h continuous light at 28.4 chicks/m2. 3. Experiment 2. Behaviour was studied with and without a daily 8 h dark period and at high (30 chicks/m2) and low (18 chicks/m2) stocking densities. 4. Programme B reduced the prevalence of impaired walking ability, corresponding to gait score > 2, when compared with controls. The effect on walking ability corresponding to gait score > 0 approached significance. 5. Both light-dark programmes reduced the occurrence of TD. Programme B (combined with reduced stocking density), however, had the greater effect. 6. Both light-dark programmes reduced the duration of TI, compared with controls (mean = 426 s) Programme B resulted in a larger reduction (alpha = -156.9 s) than programme A (alpha = -117.0). 7. The proportions of chicks drinking, eating, pecking, scratching, standing and performing vertical wing-shakes increased--both when the 8 h dark period and the reduced stocking density were applied separately and in combination (experiment 2). 8. For all behaviours, except standing, the effect of the dark period was largest in broilers kept at the high stocking density (d 40).

    10. Parents' Regulation and Self-Regulation and Performance in Children with Intellectual Disability in Problem-Solving Using Physical Materials or Computers

      ERIC Educational Resources Information Center

      Nader-Grosbois, Nathalie; Lefevre, Nathalie

      2012-01-01

      This study compared mothers and fathers' regulation with respect to 29 children with intellectual disability (ID) and 30 typically developing (TD) children, matched on their mental age (MA), as they solved eight tasks using physical materials and computers. Seven parents' regulatory strategies were coded as they supported their child's…

    11. In-pile Thermal Conductivity Characterization with Time Resolved Raman

      DOE Office of Scientific and Technical Information (OSTI.GOV)

      Wang, Xinwei; Hurley, David H.

      The project is designed to achieve three objectives: (1) Develop a novel time resolved Raman technology for direct measurement of fuel and cladding thermal conductivity. (2) Validate and improve the technology development by measuring ceramic materials germane to the nuclear industry. (3) Conduct instrumentation development to integrate optical fiber into our sensing system for eventual in-pile measurement. We have developed three new techniques: time-domain differential Raman (TD-Raman), frequency-resolved Raman (FR-Raman), and energy transport state-resolved Raman (ET-Raman). The TD-Raman varies the laser heating time and does simultaneous Raman thermal probing, the FR-Raman probes the material’s thermal response under periodical laser heatingmore » of different frequencies, and the ET-Raman probes the thermal response under steady and pulsed laser heating. The measurement capacity of these techniques have been fully assessed and verified by measuring micro/nanoscale materials. All these techniques do not need the data of laser absorption and absolute material temperature rise, yet still be able to measure the thermal conductivity and thermal diffusivity with unprecedented accuracy. It is expected they will have broad applications for in-pile thermal characterization of nuclear materials based on pure optical heating and sensing.« less

    12. Structure and properties of the anions MF4-, MCl4- and MBr4- (M = C, Si, Ge)

      NASA Astrophysics Data System (ADS)

      Grein, Friedrich

      2015-04-01

      Density functional theory (DFT), Møller-Plesset (MP2) and coupled cluster with single and double substitutions including non-iterative triple excitations (CCSD(T)) calculations on the anions MX4-, with M = C, Si, Ge and X = F, Cl, Br, show that GeF4-, SiCl4-, GeCl4- and SiBr4- prefer a C2v conformation, but CCl4- is an elongated C3v structure. CBr4- has Td symmetry in MP2, but is slightly more stable in elongated C3v form with DFT and CCSD(T). GeBr4- has Td symmetry. CF4- and SiF4- are unstable with respect to loss of an electron. Vertical electron affinities (EAs) are negative also for CCl4 and SiCl4, and close to zero for GeF4 and SiBr4. Adiabatic EAs range from 0.47 eV for SiCl4 to 1.78 eV for GeBr4. The lowest excited states at Td symmetry are 2T2 resonances with energies of 2.1-3.5 eV, resulting from excitation of the a1 singly occupied molecular orbital to vacant t2 orbitals. Vertical excitation energies (VEEs) and vibrational frequencies are given for the most stable anionic geometries. Comparison with experimental VEEs for CCl4- is made. From dissociation energies of MX4, MX4-, MX3 and MX3-, appearance energies of X-, MX3-, X2- and MX2- were calculated. Most were found to be in reasonable agreement with experimental values. Theoretical spin densities and g-factors have been compared with experimental results available for CCl4-, SiCl4- and GeCl4-.

    13. Spectroscopic (FT-IR, FT-Raman and UV-Visible) investigations, NMR chemical shielding anisotropy (CSA) parameters of 2,6-Diamino-4-chloropyrimidine for dye sensitized solar cells using density functional theory.

      PubMed

      Gladis Anitha, E; Joseph Vedhagiri, S; Parimala, K

      2015-02-05

      The molecular structure, geometry optimization, vibrational frequencies of organic dye sensitizer 2,6-Diamino-4-chloropyrimidine (DACP) were studied based on Hartree-Fock (HF) and density functional theory (DFT) using B3LYP methods with 6-311++G(d,p) basis set. Ultraviolet-Visible (UV-Vis) spectrum was investigated by time dependent DFT (TD-DFT). Features of the electronic absorption spectrum in the UV-Visible regions were assigned based on TD-DFT calculation. The absorption bands are assigned to transitions. The interfacial electron transfer between semiconductor TiO2 electrode and dye sensitizer DACP is due to an electron injection process from excited dye to the semiconductor's conduction band. The observed and the calculated frequencies are found to be in good agreement. The energies of the frontier molecular orbitals (FMOS) have also been determined. The chemical shielding anisotropic (CSA) parameters are calculated from the NMR analysis, Stability of the molecule arising from hyperconjugative interactions and charge delocalization has been analyzed using natural bond orbital (NBO) analysis. Copyright © 2014 Elsevier B.V. All rights reserved.

    14. Molecular structure, Normal Coordinate Analysis, harmonic vibrational frequencies, Natural Bond Orbital, TD-DFT calculations and biological activity analysis of antioxidant drug 7-hydroxycoumarin

      NASA Astrophysics Data System (ADS)

      Sebastian, S.; Sylvestre, S.; Jayarajan, D.; Amalanathan, M.; Oudayakumar, K.; Gnanapoongothai, T.; Jayavarthanan, T.

      2013-01-01

      In this work, we report harmonic vibrational frequencies, molecular structure, NBO and HOMO, LUMO analysis of Umbelliferone also known as 7-hydroxycoumarin (7HC). The optimized geometric bond lengths and bond angles obtained by computation (monomer and dimmer) shows good agreement with experimental XRD data. Harmonic frequencies of 7HC were determined and analyzed by DFT utilizing 6-311+G(d,p) as basis set. The assignments of the vibrational spectra have been carried out with the help of Normal Coordinate Analysis (NCA) following the Scaled Quantum Mechanical Force Field Methodology (SQMFF). The change in electron density (ED) in the σ* and π* antibonding orbitals and stabilization energies E(2) have been calculated by Natural Bond Orbital (NBO) analysis to give clear evidence of stabilization originating in the hyperconjugation of hydrogen-bonded interaction. The energy and oscillator strength calculated by Time-Dependent Density Functional Theory (TD-DFT) complements with the experimental findings. The simulated spectra satisfactorily coincides with the experimental spectra. Microbial activity of studied compounds was tested against Staphylococcus aureus, Streptococcus pyogenes, Bacillus subtilis, Escherichia coli, Psuedomonas aeruginosa, Klebsiella pneumoniae, Proteus mirabilis, Shigella flexneri, Salmonella typhi and Enterococcus faecalis.

    15. Triphenylamine based organic dyes for dye sensitized solar cells: A theoretical approach

      DOE Office of Scientific and Technical Information (OSTI.GOV)

      Mohankumar, V.; Pandian, Muthu Senthil; Ramasamy, P., E-mail: ramasamyp@ssn.edu.in

      2016-05-23

      The geometry, electronic structure and absorption spectra for newly designed triphenylamine based organic dyes were investigated by density functional theory (DFT) and time dependent density functional theory (TD-DFT) with the Becke 3-Parameter-Lee-Yang-parr(B3LYP) functional, where the 6-31G(d,p) basis set was employed. All calculations were performed using the Gaussian 09 software package. The calculated HOMO and LUMO energies show that charge transfer occurs in the molecule. Ultraviolet–visible (UV–vis) spectrum was simulated by TD-DFT in gas phase. The calculation shows that all of the dyes can potentially be good sensitizers for DSSC. The LUMOs are just above the conduction band of TiO{sub 2}more » and their HOMOs are under the reduction potential energy of the electrolytes (I{sup −}/I{sub 3}{sup −}) which can facilitate electron transfer from the excited dye to TiO{sub 2} and charge regeneration process after photo oxidation respectively. The simulated absorption spectrum of dyes match with solar spectrum. Frontier molecular orbital results show that among all the three dyes, the “dye 3” can be used as potential sensitizer for DSSC.« less

    16. DOE Office of Scientific and Technical Information (OSTI.GOV)

      Barnat, E. V.; Fierro, A.

      The implementation and demonstration of laser-collision-induced fluorescence (LCIF) generated in atmospheric pressure helium environments is presented in this communication. As collision times are observed to be fast (~10 ns), ultrashort pulse laser excitation (<100 fs) of the 2 3S to 3 3P (388.9 nm) is utilized to initiate the LCIF process. Both neutral-induced and electron-induced components of the LCIF are observed in the helium afterglow plasma as the reduced electric field (E/N) is tuned from <0.1 Td to over 5 Td. Under the discharge conditions presented in this study (640 Torr He), the lower limit of electron density detection ismore » ~10 12 e cm -3. Lastly, the spatial profiles of the 2 3S helium metastable and electrons are presented as functions of E/N to demonstrate the spatial resolving capabilities of the LCIF method.« less

    17. Multivariate analysis of progressive thermal desorption coupled gas chromatography-mass spectrometry.

      DOE Office of Scientific and Technical Information (OSTI.GOV)

      Van Benthem, Mark Hilary; Mowry, Curtis Dale; Kotula, Paul Gabriel

      Thermal decomposition of poly dimethyl siloxane compounds, Sylgard{reg_sign} 184 and 186, were examined using thermal desorption coupled gas chromatography-mass spectrometry (TD/GC-MS) and multivariate analysis. This work describes a method of producing multiway data using a stepped thermal desorption. The technique involves sequentially heating a sample of the material of interest with subsequent analysis in a commercial GC/MS system. The decomposition chromatograms were analyzed using multivariate analysis tools including principal component analysis (PCA), factor rotation employing the varimax criterion, and multivariate curve resolution. The results of the analysis show seven components related to offgassing of various fractions of siloxanes that varymore » as a function of temperature. Thermal desorption coupled with gas chromatography-mass spectrometry (TD/GC-MS) is a powerful analytical technique for analyzing chemical mixtures. It has great potential in numerous analytic areas including materials analysis, sports medicine, in the detection of designer drugs; and biological research for metabolomics. Data analysis is complicated, far from automated and can result in high false positive or false negative rates. We have demonstrated a step-wise TD/GC-MS technique that removes more volatile compounds from a sample before extracting the less volatile compounds. This creates an additional dimension of separation before the GC column, while simultaneously generating three-way data. Sandia's proven multivariate analysis methods, when applied to these data, have several advantages over current commercial options. It also has demonstrated potential for success in finding and enabling identification of trace compounds. Several challenges remain, however, including understanding the sources of noise in the data, outlier detection, improving the data pretreatment and analysis methods, developing a software tool for ease of use by the chemist, and demonstrating our belief that this multivariate analysis will enable superior differentiation capabilities. In addition, noise and system artifacts challenge the analysis of GC-MS data collected on lower cost equipment, ubiquitous in commercial laboratories. This research has the potential to affect many areas of analytical chemistry including materials analysis, medical testing, and environmental surveillance. It could also provide a method to measure adsorption parameters for chemical interactions on various surfaces by measuring desorption as a function of temperature for mixtures. We have presented results of a novel method for examining offgas products of a common PDMS material. Our method involves utilizing a stepped TD/GC-MS data acquisition scheme that may be almost totally automated, coupled with multivariate analysis schemes. This method of data generation and analysis can be applied to a number of materials aging and thermal degradation studies.« less

    18. Cyclical tests of selected space shuttle TPS metallic materials in a plasma arc tunnel Volume 1: Description of tests and program summary

      NASA Technical Reports Server (NTRS)

      Rinehart, W. A.; Land, D. W.; Painter, J. H.; Williamson, R. A.

      1972-01-01

      Work, concerned with cyclical thermal evaluation of selected space shuttle thermal protection system (TPS) metallic materials in a hypervelocity oxidizing atmosphere that approximated an actual entry environment, is presented. A total of 325 sample test hours were conducted on 21 super-alloy metallic samples at temperatures from 1800 to 2200 F (1256 to 1478 K) without any failures. The 4 x 4 in. (10.2 x 10.2 cm) samples were fabricated from five nickel base alloys and one cobalt base alloy. Eighteen of the samples were cycled 100 times each and the other three samples 50 times each in a test stream emanating from an 8 in. (20.3 cm) diam exit, Mach 4.6, conical nozzle. The test cycle consisted of a 10 min heat pulse to a controlled temperature followed by a 10 min cooldown period. The TD-NiCrAl and TD-NiAlY materials showed the least change in weight, thickness, and physical appearance even though they were subjected to the highest temperature environment.

    19. Proceedings of the sixth annual conference on fossil energy materials

      DOE Office of Scientific and Technical Information (OSTI.GOV)

      Cole, N.C.; Judkins, R.R.

      1992-07-01

      The Sixth Annual Conference on Fossil Energy Materials was held in Oak Ridge, Tennessee, on May 12--14, 1992. The meeting was sponsored by the US Department of Energy's Office of Fossil Energy through the Advanced Research and Technology Development (AR TD) Materials Program, and ASM International. The objective of the AR TD Materials Program is to conduct research and development on materials for longer-term fossil energy applications as well as for generic needs of various fossil fuel technologies. The management of the Program has been decentralized to the DOE Field Office, Oak Ridge with Oak Ridge National Laboratory (ORNL) asmore » the technical support contractor. The research is performed by staff members at ORNL and by a substantial number of researchers at other national laboratories, universities, and in private industry. The work is divided into the following categories: (1) ceramics, (2) development and corrosion resistance of iron aluminide, advanced austenitic and chromium-niobium alloys, and (3) technology assessment and technology transfer. This conference is held each year to review the work on all of the projects of the Program. The agenda for the meeting is given in Appendix A, and a list of attendees is presented in Appendix B. ASM International cosponsored the conference, for which we are especially grateful.« less

    20. Synthesis, structure characterization, photoluminescence properties and TD-DFT calculations for two new borates.

      PubMed

      Hadjadj, Nasreddine; Dems, Mohamed AbdEsselem; Merazig, Hocine; Bendjeddou, Lamia

      2018-04-01

      Due to their rich structural chemistry and wide variety of applications, borate materials have provided a rich area of research. In a continuation of this research, diethylammonium bis(2-oxidobenzoato-κ 2 O 1 ,O 2 )borate, C 4 H 12 N + ·BO 4 (C 7 H 4 O) 2 - , (1), and propylammonium bis(2-oxidobenzoato-κ 2 O 1 ,O 2 )borate, C 3 H 10 N + ·BO 4 (C 7 H 4 O) 2 - , (2), have been synthesized by the reaction of boric acid with salicylic acid under ambient conditions. In both structures, the B atom exhibits a slightly distorted tetrahedral environment formed by the bidentate coordination of two salicylate anions via the O atoms of the central carboxylate and oxide groups. In the crystals of salts (1) and (2), mixed cation-anion layers lying parallel to the (101) plane are formed through N-H...O, C-H...O and C-H...π/N-H...O hydrogen-bonding interactions, resulting, in each case, in a two-dimensional supramolecular architecture in the solid state. The photoluminescence properties of the salts were studied using the as-synthesized samples and reveal that salts (1) and (2) both display a strong blue-light emission, with maxima at 489 and 491 nm, respectively. In DFT/TD-DFT (time-dependent density functional theory) studies, the blue emission appears to be derived from an intramolecular charge transfer (ICT) excited state. In addition, IR and UV-Vis spectroscopies were used to investigate the title salts.

    1. 78 FR 66423 - Proposed Collection: Comment Request for Regulation Project

      Federal Register 2010, 2011, 2012, 2013, 2014

      2013-11-05

      ... DEPARTMENT OF THE TREASURY Internal Revenue Service [TD 9057, TD 9154, TD 9187] Proposed Collection: Comment Request for Regulation Project AGENCY: Internal Revenue Service (IRS), Treasury. ACTION... Rules. OMB Number: 1545-1774. Regulation Project Number: TD 9057, TD 9154, and TD 9187. Abstract: The...

    2. Impact Damage Thresholds in Brittle Materials Impacted by Water Drops.

      DTIC Science & Technology

      1979-03-01

      hardness AS$TNAC T (C 5M.. cc roc .. aId. It ,. m.p .id td ..tIl~- S~. block cad ..) The damage threshold for brittle materials impacted by water drops...center, vls-a-vls their(continued) ~~~ DO I JA N71 1Q3 EDITION OP 1 NOV IS iS OHOLETE UNCLASSIFIED SECURITY CLASSIFICATION OP ThiS RAGS (a. ONs

    3. Characterization of the mechanical and physical properties of TD-NiCr (Ni-20Cr-2ThO2) alloy sheet

      NASA Technical Reports Server (NTRS)

      Fritz, L. J.; Koster, W. P.; Taylor, R. E.

      1973-01-01

      Sheets of TD-NiCr processed using techniques developed to produce uniform material were tested to supply mechanical and physical property data. Two heats each of 0.025 and 0.051 cm thick sheet were tested. Mechanical properties evaluated included tensile, modulus of elasticity, Poisson's Ratio, compression, creep-rupture, creep strength, bearing strength, shear strength, sharp notch and fatigue strength. Test temperatures covered the range from ambient to 1589K. Physical properties were also studied as a function of temperature. The physical properties measured were thermal conductivity, linear thermal expansion, specific heat, total hemispherical emittance, thermal diffusivity, and electrical conductivity.

    4. Effective ionization coefficient of C5 perfluorinated ketone and its mixtures with air

      NASA Astrophysics Data System (ADS)

      Aints, Märt; Jõgi, Indrek; Laan, Matti; Paris, Peeter; Raud, Jüri

      2018-04-01

      C5 perfluorinated ketone (C5 PFK with UIPAC chemical name 1,1,1,3,4,4,4-heptafluoro-3-(trifluoromethyl)-2-butanone and sold by 3M as Novec™ 5110) has a high dielectric strength and a low global warming potential, which makes it interesting as an insulating gas in medium and high-voltage applications. The study was carried out to determine the effective Townsend ionization coefficient α eff as a function of electric field strength and gas density for C5 PFK and for its mixtures with air. The non-self-sustained Townsend discharge between parallel plate electrodes was initiated by illuminating the cathode by UV radiation. The discharge current, I, was measured as a function of inter-electrode distance, d, at different gas densities, N, and electric field strengths, E. The effective ionization coefficient α eff was determined from the semi-logarithmic plots of I/I 0 against d. For each tested gas mixture, the density normalized effective ionization coefficient α eff/N was found to be a unique function of reduced electric field strength E/N. The measurements were carried out in the absolute pressure range of 0.05-1.3 bar and E/N range of 150-1200 Td. The increasing fraction of C5 PFK in air resulted in the decrease of effective ionization coefficient. The limiting electric field strength (E/N)lim where the effective ionization coefficient α eff became zero was 770 Td (190 kV cm-1 at 1 bar) for pure C5 PFK and decreased to 225 Td (78 kV cm-1 at 1.4 bar) for 7.6% C5 PFK/air mixture. The latter value of (E/N)lim is still more than two times higher than the (E/N)lim value of synthetic air and about two-thirds of the value corresponding to pure SF6. The investigated gas mixtures have the potential to become an alternative to SF6 in numerous high- and medium-voltage applications.

    5. Neurophysiological correlates of word processing deficits in isolated reading and isolated spelling disorders.

      PubMed

      Bakos, Sarolta; Landerl, Karin; Bartling, Jürgen; Schulte-Körne, Gerd; Moll, Kristina

      2018-03-01

      In consistent orthographies, isolated reading disorders (iRD) and isolated spelling disorders (iSD) are nearly as common as combined reading-spelling disorders (cRSD). However, the exact nature of the underlying word processing deficits in isolated versus combined literacy deficits are not well understood yet. We applied a phonological lexical decision task (including words, pseudohomophones, legal and illegal pseudowords) during ERP recording to investigate the neurophysiological correlates of lexical and sublexical word-processing in children with iRD, iSD and cRSD compared to typically developing (TD) 9-year-olds. TD children showed enhanced early sensitivity (N170) for word material and for the violation of orthographic rules compared to the other groups. Lexical orthographic effects (higher LPC amplitude for words than for pseudohomophones) were the same in the TD and iRD groups, although processing took longer in children with iRD. In the iSD and cRSD groups, lexical orthographic effects were evident and stable over time only for correctly spelled words. Orthographic representations were intact in iRD children, but word processing took longer compared to TD. Children with spelling disorders had partly missing orthographic representations. Our study is the first to specify the underlying neurophysiology of word processing deficits associated with isolated literacy deficits. Copyright © 2017 International Federation of Clinical Neurophysiology. Published by Elsevier B.V. All rights reserved.

    6. Interaction between examination type, anxiety state, and academic achievement in college science; an action-oriented research

      NASA Astrophysics Data System (ADS)

      Zoller, Uri; Ben-Chaim, David

      The trait anxiety profile of future science teachers, as well as their preferences concerning types of examinations in science and mathematics, have been surveyed prior to the administration - within the various science courses - of several traditional and nontraditional types of examinations and the assessment of students' state anxieties as well as their respective performance, i.e., their academic achievements. Our major findings are that(a)Our students prefer by far examinations in which the emphasis is on understanding and analyzing rather than on knowing and remembering, that the use of any relevant material during the examinations be permitted, and that the time duration be practically unlimited (e.g., take-home-type examinations).(b)Students' state anxiety correlates with the type of the examination, with a tendency towards somewhat higher anxiety for females. The preferred types of examinations reduce test anxiety significantly, and result in higher grades accordingly.(c)The reduction of anxiety and the improvement in achievements as a function of the examination type are far more significant for low achievers compared with medium and high achievers.(d)Although teachers are aware of the student preferences, they persist in giving their students their own pet-type examinations.

  21. Time domain para hydrogen induced polarization.

    PubMed

    Ratajczyk, Tomasz; Gutmann, Torsten; Dillenberger, Sonja; Abdulhussaein, Safaa; Frydel, Jaroslaw; Breitzke, Hergen; Bommerich, Ute; Trantzschel, Thomas; Bernarding, Johannes; Magusin, Pieter C M M; Buntkowsky, Gerd

    2012-01-01

    Para hydrogen induced polarization (PHIP) is a powerful hyperpolarization technique, which increases the NMR sensitivity by several orders of magnitude. However the hyperpolarized signal is created as an anti-phase signal, which necessitates high magnetic field homogeneity and spectral resolution in the conventional PHIP schemes. This hampers the application of PHIP enhancement in many fields, as for example in food science, materials science or MRI, where low B(0)-fields or low B(0)-homogeneity do decrease spectral resolution, leading to potential extinction if in-phase and anti-phase hyperpolarization signals cannot be resolved. Herein, we demonstrate that the echo sequence (45°-τ-180°-τ) enables the acquisition of low resolution PHIP enhanced liquid state NMR signals of phenylpropiolic acid derivatives and phenylacetylene at a low cost low-resolution 0.54 T spectrometer. As low field TD-spectrometers are commonly used in industry or biomedicine for the relaxometry of oil-water mixtures, food, nano-particles, or other systems, we compare two variants of para-hydrogen induced polarization with data-evaluation in the time domain (TD-PHIP). In both TD-ALTADENA and the TD-PASADENA strong spin echoes could be detected under conditions when usually no anti-phase signals can be measured due to the lack of resolution. The results suggest that the time-domain detection of PHIP-enhanced signals opens up new application areas for low-field PHIP-hyperpolarization, such as non-invasive compound detection or new contrast agents and biomarkers in low-field Magnetic Resonance Imaging (MRI). Finally, solid-state NMR calculations are presented, which show that the solid echo (90y-τ-90x-τ) version of the TD-ALTADENA experiment is able to convert up to 10% of the PHIP signal into visible magnetization. Copyright © 2012 Elsevier Inc. All rights reserved.

  22. Medication-Induced Tardive Dyskinesia: A Review and Update

    PubMed Central

    Novitch, Matthew; Kaye, Alan David; Kata, Vijay; Kaye, Adam M.

    2017-01-01

    Background: Tardive dyskinesia (TD) is a movement disorder that causes involuntary, repetitive body movements and is commonly seen in patients who are on long-term treatment with antipsychotic medications. However, several other classes of medications with different mechanisms are also associated with TD. Methods: We conducted a PubMed search using keywords and combined word searches that involved medication-induced TD, as well as agents that are associated with causing or are used to treat medication-induced TD. We attempted to include as many recent (publication date of 2015 and later) articles as possible. Results: The reported incidence of TD seems to be reduced with the use of atypical antipsychotic drugs, yet the risk of developing TD remains with these medications. Furthermore, several other medication classes have a high prevalence of TD and yet are not commonly considered to be TD-inducing. This review highlights the need for a prevention-based focus of TD treatment that starts with a clinical consideration of pharmacologic choices related to each individual patient's history. Conclusion: This review offers the information current as of 2016 on the pathophysiology, etiology, and epidemiology of TD, as well as the medications associated with TD, mechanisms of medication-induced TD, and treatments for medication-induced TD. PMID:28638290

  23. Theoretical Studies of Routes to Synthesis of Tetrahedral N4

    NASA Technical Reports Server (NTRS)

    Lee, Timothy J.; Dateo, Christopher E.

    2007-01-01

    A paper [Chem. Phys. Lett. 345, 295 (2001)] describes theoretical studies of excited electronic states of nitrogen molecules, with a view toward utilizing those states in synthesizing tetrahedral N4, or Td N4 a metastable substance under consideration as a high-energy-density rocket fuel. Several ab initio theoretical approaches were followed in these studies, including complete active space self-consistent field (CASSCF), state-averaged CASSCF (SA-CASSCF), singles configuration interaction (CIS), CIS with second-order and third-order correlation corrections [CIS(D) and CIS(3)], and linear response singles and doubles coupled-cluster (LRCCSD). Standard double zeta polarized and triple zeta double polarized one-particle basis sets were used. The CASSCF calculations overestimated the excitation energies, while SACASSCF calculations partly corrected these overestimates. The accuracy of the CIS calculations varied, depending on the particular state, while the CIS(D), CIS(3), and LRCCSD results were in generally good agreement. The energies of the lowest six excited singlet states of Td N4 as calculated by the LRCCSD were compared with the energies of possible excited states of N2 + N2 fragments, leading to the conclusion that the most likely route for synthesis of Td N4 would involve a combination of two bound quintet states of N2.

  24. Quantum Mechanical Calculations of Vibrational Sum-Frequency-Generation (SFG) Spectra of Cellulose: Dependence of the CH and OH Peak Intensity on the Polarity of Cellulose Chains within the SFG Coherence Domain.

    PubMed

    Lee, Christopher M; Chen, Xing; Weiss, Philip A; Jensen, Lasse; Kim, Seong H

    2017-01-05

    Vibrational sum-frequency-generation (SFG) spectroscopy is capable of selectively detecting crystalline biopolymers interspersed in amorphous polymer matrices. However, the spectral interpretation is difficult due to the lack of knowledge on how spatial arrangements of crystalline segments influence SFG spectra features. Here we report time-dependent density functional theory (TD-DFT) calculations of cellulose crystallites in intimate contact with two different polarities: parallel versus antiparallel. TD-DFT calculations reveal that the CH/OH intensity ratio is very sensitive to the polarity of the crystallite packing. Theoretical calculations of hyperpolarizability tensors (β abc ) clearly show the dependence of SFG intensities on the polarity of crystallite packing within the SFG coherence length, which provides the basis for interpretation of the empirically observed SFG features of native cellulose in biological systems.

  25. Ultrafast laser-collision-induced fluorescence in atmospheric pressure plasma

    DOE PAGES

    Barnat, E. V.; Fierro, A.

    2017-03-07

    The implementation and demonstration of laser-collision-induced fluorescence (LCIF) generated in atmospheric pressure helium environments is presented in this communication. As collision times are observed to be fast (~10 ns), ultrashort pulse laser excitation (<100 fs) of the 2 3S to 3 3P (388.9 nm) is utilized to initiate the LCIF process. Both neutral-induced and electron-induced components of the LCIF are observed in the helium afterglow plasma as the reduced electric field (E/N) is tuned from <0.1 Td to over 5 Td. Under the discharge conditions presented in this study (640 Torr He), the lower limit of electron density detection ismore » ~10 12 e cm -3. Lastly, the spatial profiles of the 2 3S helium metastable and electrons are presented as functions of E/N to demonstrate the spatial resolving capabilities of the LCIF method.« less

  26. DFT and TD-DFT calculations of metallotetraphenylporphyrin and metallotetraphenylporphyrin fullerene complexes as potential dye sensitizers for solar cells

    NASA Astrophysics Data System (ADS)

    El Mahdy, A. M.; Halim, Shimaa Abdel; Taha, H. O.

    2018-05-01

    Density functional theory (DFT) and time-dependent DFT calculations have been employed to model metallotetraphenylporphyrin dyes and metallotetraphenylporphyrin -fullerene complexes in order to investigate the geometries, electronic structures, the density of states, non-linear optical properties (NLO), IR-vis spectra, molecular electrostatic potential contours, and electrophilicity. To calculate the excited states of the tetraphenyl porphyrin analogs, time-dependent density functional theory (TD-DFT) are used. Their UV-vis spectra were also obtained and a comparison with available experimental and theoretical results is included. The results reveal that the metal and the tertiary butyl groups of the dyes are electron donors, and the tetraphenylporphyrin rings are electron acceptors. The HOMOs of the dyes fall within the (TiO2)60 and Ti38O76 band gaps and support the issue of typical interfacial electron transfer reaction. The resulting potential drop of Mn-TPP-C60 increased by ca. 3.50% under the effect of the tertiary butyl groups. The increase in the potential drop indicates that the tertiary butyl complexes could be a better choice for the strong operation of the molecular rectifiers. The introduction of metal atom and tertiary butyl groups to the tetraphenyl porphyrin moiety leads to a stronger response to the external electric field and induces higher photo-to-current conversion efficiency. This also shifts the absorption in the dyes and makes them potential candidates for harvesting light in the entire visible and near IR region for photovoltaic applications.

  27. Effect of Medialization Thyroplasty on Glottic Airway Anatomy: Cadaver Model.

    PubMed

    Shinghal, Tulika; Anderson, Jennifer; Chung, Janet; Hong, Aaron; Bharatha, Aditya

    2016-11-01

    The purpose of this study was to investigate the change in airway dimensions after medialization thyroplasty (MT) using a cadaveric model. Helical computerized tomography (CT) was performed before and after placement of a silastic block in human larynges to investigate the effect on airway anatomy at the level of the glottis. Tissue density (TD) of the medialized vocal fold (VF) was documented to understand the effect on tissue displacement. This is a cadaveric study. Thirteen human cadaveric larynges underwent fine-cut CT scan before and after MT was performed using carved blocks in two sizes (small block and large block [LB]). Clientstream software was used to measure laryngeal dimensions: intraglottic volume (IGV), cross-sectional area (CSA), posterior-glottic diameter (PGD), VF density (in Hounsfield units [HUs]), and anterior-posterior diameter (APD). Eight sequential axial sections 0.625 mm cuts) at the level of the true VFs were analyzed. There was a significant decrease between the three conditions for IGV (P < 0.0001) and CSA (P < 0.0001). TD of the VF was increased after MT as indicated by HU increase (P = 0.0003). APD was not significantly changed. PGD was significantly different between the no block to LB placement (P = 0.0012). MT significantly changes the IGV and CSA at the level of the glottis. Density in the true VF was significantly increased. These findings have important implications for understanding volumetric effects of MT. Copyright © 2015 The Voice Foundation. Published by Elsevier Inc. All rights reserved.

  28. Federal Logistics Information System (FLIS) Procedures Manual. Volume 13. Change 1.

    DTIC Science & Technology

    1997-01-01

    BD 06 TA 67 BD BD TU BD TU BD FBDA DF BD 06 TA 96 BD BD TU BD TU BD FBDD DF BD 06 TD 96 BD BD TU BD TU BD FBDE DF BD 06 SE 96 BD BD TU BD TU BD FBDG...XN TD FAZD DF AZ 06 TD 96 AZ AZ TU AZ TU TD FAZ7 DF AZ 22 TD 97 AZ AZ TU AZ TU TD FBDD DF BD 06 TD 96 BD BD TU BD TU TD FBD7 DF BD 22 TD 97 BD BD TU...48 TU TU FBDA DF BD 06 TA 96 BD BD TU BD TU TU FBDD DF BD 06 TD 96 BD BD TU BD TU TU FBDE DF BD 06 SE 96 BD BD TU BD TU TU FBDG DF BD 06 TG 96 BD BD TU

  29. Design of donor-acceptor copolymers for organic photovoltaic materials: a computational study.

    PubMed

    Turan, Haydar Taylan; Kucur, Oğuzhan; Kahraman, Birce; Salman, Seyhan; Aviyente, Viktorya

    2018-01-31

    80 different push-pull type organic chromophores which possess Donor-Acceptor (D-A) and Donor-Thiophene-Acceptor-Thiophene (D-T-A-T) structures have been systematically investigated by means of density functional theory (DFT) and time-dependent DFT (TD-DFT) at the B3LYP/6-311G* level. The introduction of thiophene (T) in the chain has allowed us to monitor the effect of π-spacers. Benchmark studies on the methodology have been carried out to predict the HOMO and LUMO energies and optical band gaps of the D-A systems accurately. The HOMO and LUMO energies and transition dipoles are seen to converge for tetrameric oligomers, and the latter have been used as optimal chain length to evaluate various geometrical and optoelectronic properties such as bond length alternations, distortion energies, frontier molecular orbital energies, reorganization energies and excited-state vertical transition of the oligomers. Careful analysis of our findings has allowed us to propose potential donor-acceptor couples to be used in organic photovoltaic cells.

  30. Theoretical Characterizaiton of Visual Signatures (Muzzle Flash)

    NASA Astrophysics Data System (ADS)

    Kashinski, D. O.; Scales, A. N.; Vanderley, D. L.; Chase, G. M.; di Nallo, O. E.; Byrd, E. F. C.

    2014-05-01

    We are investigating the accuracy of theoretical models used to predict the visible, ultraviolet and infrared spectra of product materials ejected from the muzzle of currently fielded systems. Recent advances in solid propellants has made the management of muzzle signature (flash) a principle issue in weapons development across the calibers. A priori prediction of the electromagnetic spectra of formulations will allow researchers to tailor blends that yield desired signatures and determine spectrographic detection ranges. We are currently employing quantum chemistry methods at various levels of sophistication to optimize molecular geometries, compute vibrational frequencies, and determine the optical spectra of specific gas-phase molecules and radicals of interest. Electronic excitations are being computed using Time Dependent Density Functional Theory (TD-DFT). A comparison of computational results to experimental values found in the literature is used to assess the affect of basis set and functional choice on calculation accuracy. The current status of this work will be presented at the conference. Work supported by the ARL, and USMA.

  31. Theoretical Characterization of Visual Signatures and Calculation of Approximate Global Harmonic Frequency Scaling Factors

    NASA Astrophysics Data System (ADS)

    Kashinski, D. O.; Nelson, R. G.; Chase, G. M.; di Nallo, O. E.; Byrd, E. F. C.

    2016-05-01

    We are investigating the accuracy of theoretical models used to predict the visible, ultraviolet, and infrared spectra, as well as other properties, of product materials ejected from the muzzle of currently fielded systems. Recent advances in solid propellants has made the management of muzzle signature (flash) a principle issue in weapons development across the calibers. A priori prediction of the electromagnetic spectra of formulations will allow researchers to tailor blends that yield desired signatures and determine spectrographic detection ranges. Quantum chemistry methods at various levels of sophistication have been employed to optimize molecular geometries, compute unscaled harmonic frequencies, and determine the optical spectra of specific gas-phase species. Electronic excitations are being computed using Time Dependent Density Functional Theory (TD-DFT). Calculation of approximate global harmonic frequency scaling factors for specific DFT functionals is also in progress. A full statistical analysis and reliability assessment of computational results is currently underway. Work supported by the ARL, DoD-HPCMP, and USMA.

  32. See Also:Mechanics of Cohesive-frictional MaterialsCopyright © 2004 John Wiley & Sons, Ltd.Get Sample Copy

  33. Recommend to Your Librarian
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    These results are discussed in terms of the implications for upgrading both science education and college student testing and assessment mechanisms.
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  34. Mechanism for Angular Deformation of L-shaped Specimens —Influence of Filling Material and Shrinkage Factor—

    NASA Astrophysics Data System (ADS)

    Furuhashi, Hiroshi; Aoki, Takerou; Okabe, Sayaka; Arai, Tsuyoshi; Seto, Masahiro; Yamabe, Masashi

    L-shape is the important and fundamental shape for injection molded parts. Therefore to reveal the corner angular deformation mechanism of this shape is also valuable for understanding the warpage mechanism of injection molded parts. In this study, we investigated the influence of the filling materials (fiber, talc and not filled) and two kinds of anisotropic shrinkage factors, solidification shrinkage and shrinkage caused by thermal expansion coefficient during cooling, to the angular deformation of L-shaped specimens and the following conclusions were obtained 1) The anisotropic solidification shrinkage of MD/TD and the anisotropic thermal expansion coefficient of MD/TD are considered to cause the angular deformation of L-shaped specimens. But the contribution ratios of these two anisotropies depend on the filling material for plastics. 2) The angular deformation of PP and PBT filled with glass fiber is mainly caused by the anisotropic thermal expansion coefficient and on the other hand, that of PP and PBT without filling material is caused by anisotropic solidification shrinkage. However both anisotropies cause the angular deformation of PP filled with talc. 3) The plate thickness dependence of the angular deformation of PP filled with talc is the singular peculiar phenomenon. The plate thickness dependence of anisotropic solidification shrinkage of this material (it is also singular) is considered to have an important influence on this phenomenon.

  35. Performance Evaluation of Nose Cap to Silica Tile Joint of RLV-TD under the Simulated Flight Environment using Plasma Wind Tunnel Facility

    NASA Astrophysics Data System (ADS)

    Pillai, Aravindakshan; Krishnaraj, K.; Sreenivas, N.; Nair, Praveen

    2017-12-01

    Indian Space Research Organisation, India has successfully flight tested the reusable launch vehicle through launching of a demonstration flight known as RLV-TD HEX mission. This mission has given a platform for exposing the thermal protection system to the real hypersonic flight thermal conditions and thereby validated the design. In this vehicle, the nose cap region is thermally protected by carbon-carbon followed by silica tiles with a gap in between them for thermal expansion. The gap is filled with silica fibre. Base material on which the C-C is placed is made of molybdenum. Silica tile with strain isolation pad is bonded to aluminium structure. These interfaces with a variety of materials are characterised with different coefficients of thermal expansion joined together. In order to evaluate and qualify this joint, model tests were carried out in Plasma Wind Tunnel facility under the simultaneous simulation of heat flux and shear levels as expected in flight. The thermal and flow parameters around the model are determined and made available for the thermal analysis using in-house CFD code. Two tests were carried out. The measured temperatures at different locations were benign in both these tests and the SiC coating on C-C and the interface were also intact. These tests essentially qualified the joint interface between C-C and molybdenum bracket and C-C to silica tile interface of RLV-TD.

  1. Treponema denticola chymotrypsin-like proteinase may contribute to orodigestive carcinogenesis through immunomodulation.

    PubMed

    Nieminen, Mikko T; Listyarifah, Dyah; Hagström, Jaana; Haglund, Caj; Grenier, Daniel; Nordström, Dan; Uitto, Veli-Jukka; Hernandez, Marcela; Yucel-Lindberg, Tülay; Tervahartiala, Taina; Ainola, Mari; Sorsa, Timo

    2018-02-06

    Periodontal pathogens have been linked to oral and gastrointestinal (orodigestive) carcinogenesis. However, the exact mechanisms remain unknown. Treponema denticola (Td) is associated with severe periodontitis, a chronic inflammatory disease leading to tooth loss. The anaerobic spirochete Td is an invasive bacteria due to its major virulence factor chymotrypsin-like proteinase. Here we aimed to investigate the presence of Td chymotrypsin-like proteinase (Td-CTLP) in major orodigestive tumours and to elucidate potential mechanisms for Td to contribute to carcinogenesis. The presence of Td-CTLP within orodigestive tumour tissues was examined using immunohistochemistry. Oral, tonsillar, and oesophageal squamous cell carcinomas, alongside gastric, pancreatic, and colon adenocarcinomas were stained with a Td-CTLP-specific antibody. Gingival tissue from periodontitis patients served as positive controls. SDS-PAGE and immunoblot were used to analyse the immumodulatory activity of Td-CTLP in vitro. Td-CTLP was present in majority of orodigestive tumour samples. Td-CTLP was found to convert pro MMP-8 and -9 into their active forms. In addition, Td-CTLP was able to degrade the proteinase inhibitors TIMP-1, TIMP-2, and α-1-antichymotrypsin, as well as complement C1q. Because of its presence within tumours and regulatory activity on proteins critical for the regulation of tumour microenvironment and inflammation, the Td-CTLP may contribute to orodigestive carcinogenesis.

  2. Prevalence and risk factors associated with tardive dyskinesia among Indian patients with schizophrenia.

    PubMed

    Achalia, Rashmin M; Chaturvedi, Santosh K; Desai, Geetha; Rao, Girish N; Prakash, Om

    2014-06-01

    Tardive dyskinesia (TD) is one of the most distressing side effects of antipsychotic treatment. As prevalence studies of TD in Asian population are scarce, a cross-sectional study was performed to assess the frequency of TD in Indian patients with schizophrenia and risk factors of TD. Cross-sectional study of 160 Indian patients fulfilling the DSM-IV TR criteria for schizophrenia and who received antipsychotics for at least one year, were examined with two validated scales for TD. Logistic regression analyses were used to examine the relationship between TD and clinical risk factors. The frequency of probable TD in the total sample was 26.4%. The logistic regression yielded significant odds ratios between TD and age, intermittent treatment, and total cumulative antipsychotic dose. The difference of TD between SGA and FGA disappeared after adjusting for important co-variables in regression analysis. Indian patients with schizophrenia and long-term antipsychotic treatment have a high risk of TD, and TD is associated with older age, intermittent antipsychotic treatment, and a high total cumulative antipsychotic dose. Our study findings suggest that there is no significant difference between SGAs with regards to the risk of causing TD as compared to FGAs. Copyright © 2014 Elsevier B.V. All rights reserved.

  3. 27 CFR 555.165 - Failure to report theft or loss.

    Code of Federal Regulations, 2014 CFR

    2014-04-01

    ... report a theft of explosive materials in accordance with § 555.30 will be fined under title 18 U.S.C., imprisoned not more than 5 years, or both. [T.D. ATF-87, 46 FR 40384, Aug. 7, 1981, as amended by ATF No. 1...

  4. 27 CFR 555.165 - Failure to report theft or loss.

    Code of Federal Regulations, 2013 CFR

    2013-04-01

    ... report a theft of explosive materials in accordance with § 555.30 will be fined under title 18 U.S.C., imprisoned not more than 5 years, or both. [T.D. ATF-87, 46 FR 40384, Aug. 7, 1981, as amended by ATF No. 1...

  5. 27 CFR 555.165 - Failure to report theft or loss.

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ... report a theft of explosive materials in accordance with § 555.30 will be fined under title 18 U.S.C., imprisoned not more than 5 years, or both. [T.D. ATF-87, 46 FR 40384, Aug. 7, 1981, as amended by ATF No. 1...

  6. Computational tests of quantum chemical models for excited and ionized states of molecules with phosphorus and sulfur atoms.

    PubMed

    Hahn, David K; RaghuVeer, Krishans; Ortiz, J V

    2014-05-15

    Time-dependent density functional theory (TD-DFT) and electron propagator theory (EPT) are used to calculate the electronic transition energies and ionization energies, respectively, of species containing phosphorus or sulfur. The accuracy of TD-DFT and EPT, in conjunction with various basis sets, is assessed with data from gas-phase spectroscopy. TD-DFT is tested using 11 prominent exchange-correlation functionals on a set of 37 vertical and 19 adiabatic transitions. For vertical transitions, TD-CAM-B3LYP calculations performed with the MG3S basis set are lowest in overall error, having a mean absolute deviation from experiment of 0.22 eV, or 0.23 eV over valence transitions and 0.21 eV over Rydberg transitions. Using a larger basis set, aug-pc3, improves accuracy over the valence transitions via hybrid functionals, but improved accuracy over the Rydberg transitions is only obtained via the BMK functional. For adiabatic transitions, all hybrid functionals paired with the MG3S basis set perform well, and B98 is best, with a mean absolute deviation from experiment of 0.09 eV. The testing of EPT used the Outer Valence Green's Function (OVGF) approximation and the Partial Third Order (P3) approximation on 37 vertical first ionization energies. It is found that OVGF outperforms P3 when basis sets of at least triple-ζ quality in the polarization functions are used. The largest basis set used in this study, aug-pc3, obtained the best mean absolute error from both methods -0.08 eV for OVGF and 0.18 eV for P3. The OVGF/6-31+G(2df,p) level of theory is particularly cost-effective, yielding a mean absolute error of 0.11 eV.

  7. Stabilization of diketo tautomer of curcumin by premicellar anionic surfactants: UV-Visible, fluorescence, tensiometric and TD-DFT evidences

    NASA Astrophysics Data System (ADS)

    Dutta, Anisha; Boruah, Bornali; Manna, Arun K.; Gohain, Biren; Saikia, Palash M.; Dutta, Robin K.

    2013-03-01

    A newly observed UV band of aqueous curcumin, a biologically important molecule, in presence of anionic surfactants, viz., sodium dodecylsulfate (SDS), sodium dodecylbenzenesulfonate (SDBS), and sodium dodecylsulfonate (SDSN) in buffered aqueous solutions has been studied experimentally and theoretically. The 425 nm absorption band of curcumin disappears and a new UV-band is observed at 355 nm on addition of the surfactants in the submicellar concentration range which is reversed as the surfactant concentration approaches the critical micelle concentration (CMC). The observed spectral absorption, fluorescence intensity and surface tension behavior, under optimal experimental conditions of submicellar concentration ranges of the surfactants in the pH range of 2.00-7.00, indicate that the new band is due to the β-diketo tautomer of curcumin stabilized by interactions between curcumin and the anionic surfactants. The stabilization of the diketo tautomer by submicellar anionic surfactants described here as well as by submicellar cationic surfactant, reported recently, is unique as this is the only such behavior observed in presence of submicellar surfactants of both charge types. The experimental results are in good agreement with the theoretical calculations using ab initio density functional theory combined with time dependent density functional theory (TD-DFT) calculations.

  8. Synthesis, Spectra, and Theoretical Investigations of 1,3,5-Triazines Compounds as Ultraviolet Rays Absorber Based on Time-Dependent Density Functional Calculations and three-Dimensional Quantitative Structure-Property Relationship.

    PubMed

    Wang, Xueding; Xu, Yilian; Yang, Lu; Lu, Xiang; Zou, Hao; Yang, Weiqing; Zhang, Yuanyuan; Li, Zicheng; Ma, Menglin

    2018-03-01

    A series of 1,3,5-triazines were synthesized and their UV absorption properties were tested. The computational chemistry methods were used to construct quantitative structure-property relationship (QSPR), which was used to computer aided design of new 1,3,5-triazines ultraviolet rays absorber compounds. The experimental UV absorption data are in good agreement with those predicted data using the Time-dependent density functional theory (TD-DFT) [B3LYP/6-311 + G(d,p)]. A suitable forecasting model (R > 0.8, P < 0.0001) was revealed. Predictive three-dimensional quantitative structure-property relationship (3D-QSPR) model was established using multifit molecular alignment rule of Sybyl program, which conclusion is consistent with the TD-DFT calculation. The exceptional photostability mechanism of such ultraviolet rays absorber compounds was studied and confirmed as principally banked upon their ability to undergo excited-state deactivation via an ultrafast excited-state proton transfer (ESIPT). The intramolecular hydrogen bond (IMHB) of 1,3,5-triazines compounds is the basis for the excited state proton transfer, which was explored by IR spectroscopy, UV spectra, structural and energetic aspects of different conformers and frontier molecular orbitals analysis.

  9. Programmable Ultrasonic Sensing System for Targeted Spraying in Orchards

    PubMed Central

    Stajnko, Denis; Berk, Peter; Lešnik, Mario; Jejčič, Viktor; Lakota, Miran; Štrancar, Andrej; Hočevar, Marko; Rakun, Jurij

    2012-01-01

    This research demonstrates the basic elements of a prototype automated orchard sprayer which delivers pesticide spray selectively with respect to the characteristics of the targets. The density of an apple tree canopy was detected by PROWAVE 400EP250 ultrasound sensors controlled by a Cypress PSOC CY8C29466 microcontroller. The ultrasound signal was processed with an embedded computer built around a LPC1343 microcontroller and fed in real time to electro-magnetic valves which open/close spraying nozzles in relation to the canopy structure. The analysis focuses on the detection of appropriate thresholds on 15 cm ultrasound bands, which correspond to maximal response to tree density, and this was selected for accurate spraying guidance. Evaluation of the system was performed in an apple orchard by detecting deposits of tartrazine dye (TD) on apple leaves. The employment of programmable microcontrollers and electro-magnetic valves decreased the amount of spray delivered by up to 48.15%. In contrast, the reduction of TD was only up to 37.7% at some positions within the tree crown and 65.1% in the gaps between trees. For all these reasons, this concept of precise orchard spraying can contribute to a reduction of costs and environmental pollution, while obtaining similar or even better leaf deposits. PMID:23202220

  10. Stress in (Al, Ga)N heterostructures grown on 6H-SiC and Si substrates byplasma-assisted molecular beam epitaxy

    NASA Astrophysics Data System (ADS)

    Koshelev, O. A.; Nechaev, D. V.; Sitnikova, A. A.; Ratnikov, V. V.; Ivanov, S. V.; Jmerik, V. N.

    2017-11-01

    The paper describes experimental results on low temperature plasma-assisted molecular beam epitaxy of GaN/AlN heterostructures on both 6H-SiC and Si(111) substrates. We demonstrate that application of migration enhanced epitaxy and metal-modulated epitaxy for growth of AlN nucleation and buffer layers lowers the screw and edge(total)threading dislocation (TD) densities down to 1.7·108 and 2·109 cm-2, respectively, in a 2.8-μm-thick GaN buffer layer grown atop of AlN/6H-SiC. The screw and total TD densities of 1.2·109 and 7.4·109 cm-2, respectively, were achieved in a 1-μm-thickGaN/AlNheterostructure on Si(111). Stress generation and relaxation in GaN/AlN heterostructures were investigated by using multi-beam optical stress sensor (MOSS) to achieve zero substrate curvature at room temperature. It is demonstrated that a 1-μm-thick GaN/AlN buffer layer grown by PA MBE provides planar substrate morphology in the case of growth on Si substrates whereas 5-μm-thick GaN buffer layers have to be used to achieve the same when growing on 6H-SiC substrates.

  11. A novel thiazolidinedione derivative TD118 showing selective algicidal effects for red tide control.

    PubMed

    Wu, Ying; Lee, Yew; Jung, Seul-Gi; Kim, Minju; Eom, Chi-Yong; Kim, Si Wouk; Cho, Hoon; Jin, Eonseon

    2014-05-01

    Thiazolidinedione (TD) derivatives have been found to have an algicidal effect on harmful algal bloom microalgae. In this study, 75 TD derivatives were synthesized and analyzed for algicidal activity. Among these synthetic TDs, 18 TD derivatives showed specific algicidal activity on two strains belonging to the classes Raphidophyceae (Chattonella marina and Heterosigma akashiwo) and Dinophyceae (Cochlodinium polykrikoides). Two strains belonging to Bacillariophyceae (Navicula pelliculosa and Phaeodactylum EPV), one strain belonging to Dinophyceae (Amphidinium sp.), and a Eustigmatophycean microalga (Nannochloropsis oculata) showed less sensitivity to the TD derivatives than the other two phyla. The most reactive TD derivative, compound 2 (TD118), was selected and tested for morphological and physiological changes. TD118 effectively damaged the cell membrane of C. marina, H. akashiwo and C. polykrikoides. The O₂ evolution and photosystem II efficiency (F(v)/F(m)) of C. marina, H. akashiwo and C. polykrikoides were also severely reduced by TD118 treatment. Amphidinium sp., N. pelliculosa, Phaeodactylum EPV and N. oculata showed less reduction of O₂ evolution and the F(v)/F(m) by TD118. These results imply that the species-specific TD structure relationship may be due to structural and/or physiological differences among microalgal species.

  12. TdT activity in acute myeloid leukemias defined by monoclonal antibodies.

    PubMed

    San Miguel, J F; González, M; Cañizo, M C; Anta, J P; Portero, J A; López-Borrasca, A

    1986-09-01

    Blast cells from eight out of 71 patients diagnosed with acute myeloid leukemia (AML) by morphological, cytochemical, and immunological criteria showed TdT activity. Their distribution according to the FAB classification was one M1, one M2, one M4, two M5a, one M5b, one M6, and one undifferentiated case. The TdT+ AML cases did not show major clinical and hematological differences when compared with the classical TdT- AML patients. Other phenotypical aberrations in the expression of membrane antigens, apart from the presence of nuclear TdT, were not observed in these TdT+ cases after study with a large panel of monoclonal antibodies. A higher incidence of TdT+ cases was found among the monocytic variants of AML (M4 and M5)--four cases--than in the granulocytic variants (M1, M2, and M3)--2 cases. These TdT+ cases should be distinguished from mixed leukemias by double labeling techniques, assessing in the TdT+ AML the coexpression of TdT and myeloid markers in individual cells as shown in four of our cases.

  13. Home-Grown Courses. Tech Talk.

    ERIC Educational Resources Information Center

    Klajnscek, Rich

    1999-01-01

    Home-built adventure-education courses exhibit refreshing creativity but almost always fall short of their potential due to inadequate construction techniques and materials. A ropes course inspector for the adventure education industry discusses the most common mistakes made in home-built ropes courses and how to prevent or fix them. (TD)

  14. Identification and characterization of two plasma membrane aquaporins in durum wheat (Triticum turgidum L. subsp. durum) and their role in abiotic stress tolerance.

    PubMed

    Ayadi, Malika; Cavez, Damien; Miled, Nabil; Chaumont, François; Masmoudi, Khaled

    2011-09-01

    Plant plasma membrane intrinsic proteins (PIP) cluster in two phylogenetic groups, PIP1 and PIP2 that have different water channel activities when expressed in Xenopus oocytes. PIP2s induce a marked increase of the membrane osmotic water-permeability coefficient (P(f)), whereas PIP1s are generally inactive. Here we report the cloning of two durum wheat (Triticum turgidum L. subsp. durum) cDNAs encoding TdPIP1;1 and TdPIP2;1 belonging to the PIP1 and PIP2 subfamilies, respectively. Contrary to TdPIP1;1, expression of TdPIP2;1 in Xenopus oocytes resulted in an increase in P(f) compared to water-injected oocytes. Co-expression of the non-functional TdPIP1;1 and the functional TdPIP2;1 lead to a significant increase in P(f) compared with oocytes expressing TdPIP2;1 alone. A truncated form of TdPIP2;1, tdpip2;1, missing the first two transmembrane domains, had no water channel activity. Nonetheless, its co-expression with the functional TdPIP2;1 partially inhibits the P(f) and disrupt the activities of plant aquaporins. In contrast to the approach developed in Xenopus oocytes, phenotypic analyses of transgenic tobacco plants expressing TdPIP1;1 or TdPIP2;1 generated a tolerance phenotype towards osmotic and salinity stress. TdPIP1;1 and TdPIP2;1 are differentially regulated in roots and leaves in the salt-tolerant wheat variety when challenged with salt stress and abscisic acid. Confocal microscopy analysis of tobacco roots expressing TdPIP1;1 and TdPIP2;1 fused to the green fluorescent protein showed that the proteins were localized at the plasma membrane. Copyright © 2011 Elsevier Masson SAS. All rights reserved.

  15. Focal Thalamic Degeneration from Ethanol and Thiamine Deficiency is Associated with Neuroimmune Gene Induction, Microglial Activation, and Lack of Monocarboxylic Acid Transporters

    PubMed Central

    Qin, Liya; Crews, Fulton T

    2014-01-01

    Background Wernicke's encephalopathy-Korsakoff syndrome (WE-KS) is common in alcoholics, caused by thiamine deficiency (TD; vitamin B1) and associated with lesions to the thalamus (THAL). Although TD alone can cause WE, the high incidence in alcoholism suggests that TD and ethanol (EtOH) interact. Methods Mice in control, TD, or EtOH groups alone or combined were studied after 5 or 10 days of treatment. THAL and entorhinal cortex (ENT) histochemistry and mRNA were assessed. Results Combined EtOH-TD treatment for 5 days (EtOH-TD5) showed activated microglia, proinflammatory gene induction and THAL neurodegeneration that was greater than that found with TD alone (TD5), whereas 10 days resulted in marked THAL degeneration and microglial-neuroimmune activation in both groups. In contrast, 10 days of TD did not cause ENT degeneration. Interestingly, in ENT, TD10 activated microglia and astrocytes more than EtOH-TD10. In THAL, multiple astrocytic markers were lost consistent with glial cell loss. TD blocks glucose metabolism more than acetate. Acetate derived from hepatic EtOH metabolism is transported by monocarboxylic acid transporters (MCT) into both neurons and astrocytes that use acetyl-CoA synthetase (AcCoAS) to generate cellular energy from acetate. MCT and AcCoAS expression in THAL is lower than ENT prompting the hypothesis that focal THAL degeneration is related to insufficient MCT and AcCoAS in THAL. To test this hypothesis, we administered glycerin triacetate (GTA) to increase blood acetate and found it protected the THAL from TD-induced degeneration. Conclusions Our findings suggest that EtOH potentiates TD-induced THAL degeneration through neuroimmune gene induction. The findings support the hypothesis that TD deficiency inhibits global glucose metabolism and that a reduced ability to process acetate for cellular energy results in THAL focal degeneration in alcoholics contributing to the high incidence of Wernicke-Korsakoff syndrome in alcoholism. PMID:24117525

  16. Conversational fluency and executive function in adolescents with conduct disorder

    PubMed Central

    Turkstra, Lyn S.; Fuller, Tracy; Youngstrom, Eric; Green, Kristen; Kuegeler, Elizabeth

    2017-01-01

    SUMMARY Background EF impairments are known to occur among adolescents with conduct disorder (CD) but their influence on communication ability is not well-understood. The purpose of this study was to relate scores on a clinical EF questionnaire to performance on a communication task. Extemporaneous conversation was chosen as the target task, because it places a high demand on EFs and it is a critical medium for adolescent social development. Material and Methods The participants were 18 incarcerated adolescents with conduct disorder (I-CD), 12 incarcerated adolescents without CD (I-NCD), and 26 typically developing (TD) non-incarcerated adolescents. Participants completed the Self-Report form of the Behavior Rating Inventory of Executive Function (BRIEF) and extemporaneous conversations. Results The I-CD and I-NCD groups produced four times more dysfluencies in conversation than the TD group. There was also a significant group effect on BRIEF subscores for executive memory (TD vs. I-CD), but not for planning and organization. Fluency data correlated significantly with BRIEF scores for executive memory, and the combination of fluency and BRIEF data accounted for 65% of the variance in group membership between TD adolescents and their incarcerated peers, regardless of CD diagnosis. Conclusions BRIEF scores seem to be related to performance on communication tasks relevant for adolescents in daily living. Our results also revealed very high dysfluency rates among incarcerated juveniles. The EF and conversation measures differentiated incarcerated vs. non-incarcerated juveniles, but were less sensitive to CD. PMID:29213294

  17. DFT computations on: Crystal structure, vibrational studies and optical investigations of a luminescent self-assembled material

    NASA Astrophysics Data System (ADS)

    Kessentini, A.; Ben Ahmed, A.; Dammak, T.; Belhouchet, M.

    2018-02-01

    The current work undertakes the growth and the physicochemical properties of a novel green-yellow luminescence semi-organic material, the 3-picolylammonium bromide abbreviated (Pico-Br). In this paper, we report the X-ray diffraction measurements which show that the crystal lattice consists of distinct 3-picolylammonium cations and free bromide anions connected via Nsbnd H ⋯ Br and Nsbnd H ⋯ N hydrogen bonds leading to form a two dimensional frameworks. Molecular geometry compared with its optimized counterpart shows that the quantum chemical calculations carried out with density functional method (DFT) well produce the perceived structure by X-ray resolution of the studied material. To provide further insight into the spectroscopic properties, additional characterization of this material have been performed with Raman and infrared studies at room temperature. Theoretical computations have been computed using the (DFT) method at B3LYP/LanL2DZ level of theory implemented within Gaussian 03 program to study the vibrational spectra of the investigated molecule in the ground state. Optical absorption spectrum inspected by UV-visible absorption reveals the appearance of sharp optical gap of 280 nm (4.42 eV) as well as a strong green photoluminescence emission at 550 nm (2.25 eV) is detected on the photoluminescence (PL) spectrum at room temperature. Using the TD/DFT method, HOMO-LUMO energy gap and the Mulliken atomic charges were calculated in order to get an insight into the material. Good agreement between the theoretical results and the experimental ones was predicted.

  18. X-ray computed microtomography characterizes the wound effect that causes sap flow underestimation by thermal dissipation sensors.

    PubMed

    Marañón-Jiménez, S; Van den Bulcke, J; Piayda, A; Van Acker, J; Cuntz, M; Rebmann, C; Steppe, K

    2018-02-01

    Insertion of thermal dissipation (TD) sap flow sensors in living tree stems causes damage of the wood tissue, as is the case with other invasive methods. The subsequent wound formation is one of the main causes of underestimation of tree water-use measured by TD sensors. However, the specific alterations in wood anatomy in response to inserted sensors have not yet been characterized, and the linked dysfunctions in xylem conductance and sensor accuracy are still unknown. In this study, we investigate the anatomical mechanisms prompting sap flow underestimation and the dynamic process of wound formation. Successive sets of TD sensors were installed in the early, mid and end stage of the growing season in diffuse- and ring-porous trees, Fagus sylvatica (Linnaeus) and Quercus petraea ((Mattuschka) Lieblein), respectively. The trees were cut in autumn and additional sensors were installed in the cut stem segments as controls without wound formation. The wounded area and volume surrounding each sensor was then visually determined by X-ray computed microtomography (X-ray microCT). This technique allowed the characterization of vessel anatomical transformations such as tyloses formation, their spatial distribution and quantification of reduction in conductive area. MicroCT scans showed considerable formation of tyloses that reduced the conductive area of vessels surrounding the inserted TD probes, thus causing an underestimation in sap flux density (SFD) in both beech and oak. Discolored wood tissue was ellipsoidal, larger in the radial plane, more extensive in beech than in oak, and also for sensors installed for longer times. However, the severity of anatomical transformations did not always follow this pattern. Increased wound size with time, for example, did not result in larger SFD underestimation. This information helps us to better understand the mechanisms involved in wound effects with TD sensors and allows the provision of practical recommendations to reduce biases associated with wounding in field sap flow measurements. © The Author 2017. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

  19. Predicting Fluid Flow in Stressed Fractures: A Quantitative Evaluation of Methods

    NASA Astrophysics Data System (ADS)

    Weihmann, S. A.; Healy, D.

    2015-12-01

    Reliable estimation of fracture stability in the subsurface is crucial to the success of exploration and production in the petroleum industry, and also for wider applications to earthquake mechanics, hydrogeology and waste disposal. Previous work suggests that fracture stability is related to fluid flow in crystalline basement rocks through shear or tensile instabilities of fractures. Our preliminary scoping analysis compares the fracture stability of 60 partly open (apertures 1.5-3 cm) and electrically conductive (low acoustic amplitudes relative to matrix) fractures from a 16 m section of a producing zone in a basement well in Bayoot field, Yemen, to a non-producing zone in the same well (also 16 m). We determine the Critically Stressed Fractures (CSF; Barton et al., 1995) and dilatation tendency (Td; Ferrill et al., 1999). We find that: 1. CSF (Fig. 1) is a poor predictor of high fluid flow in the inflow zone; 88% of the fractures are predicted to be NOT critically stressed and yet they all occur within a zone of high fluid flow rate 2. Td (Fig. 2) is also a poor predictor of high fluid flow in the inflow zone; 67% of the fractures have a LOW Td(< 0.6) 3. For the non-producing zone CSF is a very reliable predictor (100% are not critically stressed) whereas the values of Tdare consistent with their location in non-producing interval (81% are < 0.6) (Fig. 3 & 4). In summary, neither method correlates well with the observed abundance of hydraulically conductive fractures within the producing zone. Within the non-producing zone CSF and Td make reasonably accurate predictions. Fractures may be filled or partially filled with drilling mud or a lower density and electrically conductive fill such as clay in the producing zone and therefore appear (partly) open. In situ stress, fluid pressure, rock properties (friction, strength) and fracture orientation data used as inputs for the CSF and Td calculations are all subject to uncertainty. Our results suggest that scope exists to systematically quantify and explore the impacts of these uncertainties for better predictions of geomechanical stability and fluid conductivity in the subsurface.

  20. Static beam tomotherapy as an optimisation method in whole-breast radiation therapy (WBRT).

    PubMed

    Squires, Matthew; Hu, Yunfei; Byrne, Mikel; Archibald-Heeren, Ben; Cheers, Sonja; Bosco, Bruno; Teh, Amy; Fong, Andrew

    2017-12-01

    TomoTherapy (Accuray, Sunnyvale, CA) has recently introduced a static form of tomotherapy: TomoDirect™ (TD). This study aimed to evaluate TD against a contemporary intensity modulated radiation therapy (IMRT) alternative through comparison of target and organ at risk (OAR) doses in breast cancer cases. A secondary objective was to evaluate planning efficiency by measuring optimisation times. Treatment plans of 27 whole-breast radiation therapy (WBRT) patients optimised with a tangential hybrid IMRT technique were replanned using TD. Parameters included a dynamic field width of 2.5 cm, a pitch of 0.251 and a modulation factor of 2.000; 50 Gy in 25 fractions was prescribed and planning time recorded. The planning metrics used in analysis were ICRU based, with the mean PTV minimum (D 99 ) used as the point of comparison. Both modalities met ICRU50 target heterogeneity objectives (TD D 99 = 48.0 Gy vs. IMRT = 48.1 Gy, P = 0.26; TD D 1 = 53.5 Gy vs. IMRT = 53.0 Gy, P = 0.02; Homogeneity index TD = 0.11 vs. IMRT = 0.10, P = 0.03), with TD plans generating higher median doses (TD D 50 = 51.1 Gy vs. IMRT = 50.9 Gy, P = 0.03). No significant difference was found in prescription dose coverage (TD V 50 = 85.5% vs. IMRT = 82.0%, P = 0.09). TD plans produced a statistically significant reduction in V 5 ipsilateral lung doses (TD V 5 = 23.2% vs. IMRT = 27.2%, P = 0.04), while other queried OARs remained comparable (TD ipsilateral lung V 20 = 13.2% vs. IMRT = 14.6%, P = 0.30; TD heart V 5 = 2.7% vs. IMRT = 2.8%, P = 0.47; TD heart V 10 = 1.7% vs. IMRT = 1.8%, P = 0.44). TD reduced planning time considerably (TD = 9.8 m vs. IMRT = 27.6 m, P < 0.01), saving an average planning time of 17.8 min per patient. TD represents a suitable WBRT treatment approach both in terms of plan quality metrics and planning efficiency. © 2017 The Authors. Journal of Medical Radiation Sciences published by John Wiley & Sons Australia, Ltd on behalf of Australian Society of Medical Imaging and Radiation Therapy and New Zealand Institute of Medical Radiation Technology.

  1. Application of indexes of underground structure using land gravity data to the Eastern Boundary Fault zone of the Shonai Plain, northeastern Japan.

    NASA Astrophysics Data System (ADS)

    Tanaka, T.; Hiramatsu, Y.; Matsumoto, N.; Honda, R.; Wada, S.; Sawada, A.; Okada, S.

    2016-12-01

    Gravity gradients, which are directly measured and are also derived by differentiating land gravity anomaly data, are sensitive to the density structure of shallow subsurfaces and therefore can be used to formulate ratings for Indexes of Underground Structure (IUS) [e.g., Kusumoto,2015,2016]. Recently, dense land gravity data measurements for almost entire Japan have been available [Honda et al., 2012]. In this study, we use gravity gradient tensors from the data to apply IUS to the Eastern Boundary Fault zone of the Shonai Plain (EBFSP), which spans 40 km in length and caused the historical Mjma 7.0 earthquake in 1894. The IUS we adopt here comprises the dip angle of the structural boundary (Beta) [Beiki, 2013], the dimensionality index (I) [Pedersen and Rasmussen, 1990], the structural boundary (Horizontal First Derivation(HFD) and TDX [Cooper and Cowan, 2006]), and density anomaly cylinder bodies in the depth direction (TD) [Copper, 2011]. The IUS show that the northern part of the EBFSP is characterized by high-Beta, low-I (dyke-like), intense-(HFD and TDX), and many short TD. Contrary to this, the southern part exhibits low-Beta, high-I, mild-(HFD and TDX), and few long TD. Previous geological/geomorphological surveys of the EBFSP [Ikeda et al., 2002] distinguish between the northern part comprising parallel/echelon short faults and the southern part comprising a single long fault. These findings are consistent with the gravimetrical IUS. However, the IUS more emphasizes the Aosawa Fault zone, which is geologically old and runs nearly parallel to the EBFSP at about 5-10 km distance on the eastern side of the EBFSP. Because gravity anomalies are a time-integrated representation of crustal activity, it is difficult to identify the relative timing of faulting events in an analysis range. However, the IUS can objectively contribute to producing comprehensive characterizations of target faults. This study is supported by JSPS KAKENHI Grant Number 26400450.

  2. An empirical study of the wound effect on sap flux density measured with thermal dissipation probes.

    PubMed

    Wiedemann, Andreas; Marañón-Jiménez, Sara; Rebmann, Corinna; Herbst, Mathias; Cuntz, Matthias

    2016-12-01

    The insertion of thermal dissipation (TD) sensors on tree stems for sap flux density (SFD) measurements can lead to SFD underestimations due to a wound formation close to the drill hole. However, the wound effect has not been assessed experimentally for this method yet. Here, we propose an empirical approach to investigate the effect of the wound healing on measured sap flux with TD probes. The approach was performed for both, diffuse-porous (Fagus sylvatica (Linnaeus)) and ring-porous (Quercus petraea (Lieblein)) species. Thermal dissipation probes were installed on different dates along the growing season to document the effects of the dynamic wound formation. The trees were cut in autumn and additional sensors were installed in the cut stems, therefore, without potential effects of wound development. A range of water pressures was applied to the stem segments and SFDs were simultaneously measured by TD sensors as well as gravimetrically in the laboratory. The formation of wounds around sensors installed in living tree stems led to underestimation of SFD by 21.4 ± 3 and 47.5 ± 3.8% in beech and oak, respectively. The differences between SFD underestimations of diffuse-porous beech and ring-porous oak were, however, not statistically significant. Sensors with 5-, 11- and 22-week-old wounds also showed no significant differences, which implies that the influence of wound formation on SFD estimates was completed within the first few weeks after perforation. These results were confirmed by time courses of SFD measurements in the field. Field SFD values decreased immediately after sensor installation and reached stable values after ~2 weeks with similar underestimations to the ones observed in the laboratory. We therefore propose a feasible approach to correct directly field observations of SFD for potential underestimations due to the wound effect. © The Author 2016. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

  3. Preface: phys. stat. sol. (a) 203/12

    NASA Astrophysics Data System (ADS)

    Jackman, Richard B.; Nesládek, Milo; Haenen, Ken

    2006-09-01

    The 30 papers gathered in this issue of physica status solidi (a) give a thorough overview over different topics that were presented during the 11th edition of the International Workshop on Surface and Bulk Defects in CVD Diamond Films (SBDD), which took place from 22 to 24 February 2006, at the Hasselt University in Diepenbeek-Hasselt, Belgium. Since its start more than 10 years ago, the SBDD Workshop has grown into a well-established, yearly early bird meeting place, addressing new emerging science related to the progress in the CVD diamond field. The 10 invited lectures, 29 contributed oral presentations and 26 posters were presented in several sessions during an intense two and a half day long meeting.The number of participants reached 115 this year with participants coming from fifteen countries: Austria, Belgium, Czech Republic, France, Germany, Israel, Italy, Japan, Mexico, Poland, Russia, Singapore, Slovak Republic, Sweden, UK, and USA. The mixture of young and established scientists, including a great proportion of students, made this meeting a hot spot of lively discussions on a wide range of scientific subjects, not only during the meeting itself, but also at several occasions throughout many social events offered by the hospitality of the city of Hasselt.It stands for itself that the workshop would not have been possible without the support of many people and institutions. For financial aid we are especially indebted to the Scientific Research Community Surface Modification of Materials of the F.W.O.-Vlaanderen (Belgium), whose incessant support plays an important role in keeping this meeting going. We also thank the Hasselt University for offering the lecture hall and infrastructure facilities and Seki Technotron Corp. for sponsoring the poster reception and their presence with a table top exhibit. Finally we highly appreciate the active approach of the editorial staff of physica status solidi in this conference and would like to thank most notably Stefan Hildebrandt, Ron Schulz-Rheinländer, Christoph Lellig, and Julia Hübner, for their excellent and patient work, bringing the number of successfully published proceedings of SBDD in pss (a) up to 8 already!To finish, we would all like to invite you to the 12th edition of the SBDD series, newly renamed as Hasselt Diamond Workshop, to be held at its established location of Diepenbeek-Hasselt. We look forward meeting you again at SBDD XII in 2007:Hasselt Diamond Workshop - SBDD XII28 February-2 March 2007Hasselt University, Diepenbeek-Hasselt, Belgiumhttp://www.imo.uhasselt.be/SBDD2007London, Paris, Hasselt, August 2006

  4. Quantum mechanical study of the structure and spectroscopic (FT-IR, FT-Raman, 13C, 1H and UV), first order hyperpolarizabilities, NBO and TD-DFT analysis of the 4-methyl-2-cyanobiphenyl

    NASA Astrophysics Data System (ADS)

    Sebastian, S.; Sundaraganesan, N.; Karthikeiyan, B.; Srinivasan, V.

    2011-02-01

    The Fourier transform infrared (FT-IR) and FT-Raman of 4-methyl-2-cyanobiphenyl (4M2CBP) have been recorded and analyzed. The equilibrium geometry, bonding features and harmonic vibrational frequencies have been investigated with the help of density functional theory (DFT) method. The assignments of the vibrational spectra have been carried out with the help of normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology (SQMFF). The 1H and 13C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by the Gauge including atomic orbital (GIAO) method. The first order hyperpolarizability ( β0) of this novel molecular system and related properties ( β, α0 and Δ α) of 4M2CBP are calculated using HF/6-311G(d,p) method on the finite-field approach. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using natural bond orbital (NBO) analysis. The results show that charge in electron density (ED) in the σ* and π* antibonding orbitals and second order delocalization energies ( E2) confirms the occurrence of intramolecular charge transfer (ICT) within the molecule. UV-vis spectrum of the compound was recorded and the electronic properties, such as HOMO and LUMO energies, were performed by time-dependent density functional theory (TD-DFT) approach. Finally the calculations results were applied to simulated infrared and Raman spectra of the title compound which show good agreement with observed spectra.

  5. VLSI (Very Large Scale Integration) Design Tools Reference Manual - Release 1.0.

    DTIC Science & Technology

    1983-10-01

    Pulse PULSE(VI V2 TD TR TF PW PER) Examples: VIN 3 0 PULSE(-i 1 2NS 2NS 2NS SONS lOONS) parameter default units V1 (initial value) Volts or Amps V2...VO VA FREQ TD THETA) Examples: VIN 3 0 SIN(0 1 OOMEG 1NS 1EO) parameter default value units VO (offset) Volts or Amps VA (amplitude) Volts or Amps...TD to TSTOP V O+VAe (-(" -nTD)%)in(2iFRJEQ (tim +TD)) t ° I. 3. Exponential EXP(V1 V2 TD1 TAU1 TD2 TAU2) Examples: VIN 3 0 EXP(-4 -1 2NS 3ONS 6ONS

  6. Pathophysiological analyses of periventricular nodular heterotopia using gyrencephalic mammals.

    PubMed

    Matsumoto, Naoyuki; Hoshiba, Yoshio; Morita, Kazuya; Uda, Natsu; Hirota, Miwako; Minamikawa, Maki; Ebisu, Haruka; Shinmyo, Yohei; Kawasaki, Hiroshi

    2017-03-15

    Although periventricular nodular heterotopia (PNH) is often found in the cerebral cortex of people with thanatophoric dysplasia (TD), the pathophysiology of PNH in TD is largely unknown. This is mainly because of difficulties in obtaining brain samples of TD patients and a lack of appropriate animal models for analyzing the pathophysiology of PNH in TD. Here we investigate the pathophysiological mechanisms of PNH in the cerebral cortex of TD by utilizing a ferret TD model which we recently developed. To make TD ferrets, we electroporated fibroblast growth factor 8 (FGF8) into the cerebral cortex of ferrets. Our immunohistochemical analyses showed that PNH nodules in the cerebral cortex of TD ferrets were mostly composed of cortical neurons, including upper layer neurons and GABAergic neurons. We also found disorganizations of radial glial fibers and of the ventricular lining in the TD ferret cortex, indicating that PNH may result from defects in radial migration of cortical neurons along radial glial fibers during development. Our findings provide novel mechanistic insights into the pathogenesis of PNH in TD. © The Author 2017. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

  7. Continuous performance test in pediatric obsessive-compulsive disorder and tic disorders: the role of sustained attention.

    PubMed

    Lucke, Ilse M; Lin, Charlotte; Conteh, Fatmata; Federline, Amanda; Sung, Huyngmo; Specht, Matthew; Grados, Marco A

    2015-10-01

    Pediatric obsessive-compulsive disorder (OCD) and tic disorders (TD) are often associated with attention-deficit hyperactivity disorder (ADHD). In order to clarify the role of attention and inhibitory control in pediatric OCD and TD, a continuous performance test (CPT) was administered to a cohort of children and adolescents with OCD alone, TD alone, and OCD+TD. A clinical cohort of 48 children and adolescents with OCD alone (n=20), TD alone (n=15), or OCD+TD (n=13) was interviewed clinically and administered the Conners Continuous Performance Test II (CPT-II). The Conners CPT-II is a 14-minute normed computerized test consisting of 6 blocks. It taps into attention, inhibitory control, and sustained attention cognitive domains. Key parameters include errors of omission (distractability), commission (inhibitory control), and variable responding over time (sustained attention). Diagnostic and Statistical Manual of Mental Disorders, 4th Edition (DSM-IV) criteria were applied in a best-estimate process to diagnose OCD, TD, ADHD, and anxiety disorders. Children with OCD+TD had more errors of omission (p=0.03), and more hit RT block change (p=0.003) and hit SE block change (p=0.02) than subjects with OCD alone and TD alone. These deficits in sustained attention were associated with younger age and hoarding tendencies. A clinical diagnosis of ADHD in the OCD+TD group also determined worse sustained attention. A deficit in sustained attention, a core marker of ADHD, is also a marker of OCD+TD, compared to OCD alone and TD alone. Biological correlates of sustained attention may serve to uncover the pathophysiology of OCD and TD through genetic and imaging studies.

  8. A complete YAC contig of the Prader-Willi/Angelman chromosome region (15q11-q13) and refined localization of the SNRPN gene

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Mutirangura, A.; Jayakumar, A.; Sutcliffe, J.S.

    1993-12-01

    Since a previous report of a partial YAC contig of the Prader-Willi/Angelman chromosome region (15q11-q13), a complete contig spanning approximately 3.5 Mb has been developed. YACs were isolated from two human genomic libraries by PCR and hybridization screening methods. Twenty-three sequence-tagged sites (STSs) were mapped within the contig, a density of [approximately]1 per 200 kb. Overlaps between YAC clones were identified by Alu-PCR dot-blot analysis and confirmed by STS mapping or hybridization with ends of YAC inserts. The gene encoding small nuclear ribonucleoprotein-associated peptide N (SNRPN), recently identified as a candidate gene for Prader-Willi syndrome, was localized within this contigmore » between markers PW71 and TD3-21. Loci mapped within and immediately flanking the Prader-Willi/Angelman chromosome region contig are ordered as follows: cen-IR39-ML34-IR4-3R-TD189-1-PW71-SNRPN-TD3-21-LS6-1-GABRB3,D15S97-GABRA5-IR10-1-CMW1-tel. This YAC contig will be a useful resource for more detailed physical mapping of the region, for generation of new DNA markers, and for mapping or cloning candidate genes for the Prader-Willi and Angelman syndromes. 36 refs., 2 figs., 2 tabs.« less

  9. Frustrated S = 1/2 Two-Leg Ladder with Different Leg Interactions

    NASA Astrophysics Data System (ADS)

    Tonegawa, Takashi; Okamoto, Kiyomi; Hikihara, Toshiya; Sakai, Tôru

    2017-04-01

    We explore the ground-state phase diagram of the S = 1/2 two-leg ladder. The isotropic leg interactions J1,a and J1,b between nearest neighbor spins in the legs a and b, respectively, are different from each other. The xy and z components of the uniform rung interactions are denoted by Jr and ΔJr, respectively, where Δ is the XXZ anisotropy parameter. This system has a frustration when J1,aJ1,b < 0 irrespective of the sign of Jr. The phase diagrams on the Δ (0≤Δ<1) versus J1,b plane in the cases of J1,a = - 0.2 and J1,a = 0.2 with Jr = -1 are determined numerically. We employ the physical consideration, the level spectroscopy analysis of the results obtained by the exact diagonalization method and also the density-matrix renormalization-group method. It is found that the non-collinear ferrimagnetic (NCFR) state appears as the ground state in the frustrated region of the parameters. Furthermore, the direct-product triplet-dimer (TD) state in which all rungs form the TD pair is the exact ground state, when J1,a + J1,b = 0 and 0≤ Δ ≲ 0.83. The obtained phase diagrams consist of the TD, XY and Haldane phases as well as the NCFR phase.

  10. Influence of a National Cancer Institute transdisciplinary research and training initiative on trainees' transdisciplinary research competencies and scholarly productivity.

    PubMed

    Vogel, Amanda L; Feng, Annie; Oh, April; Hall, Kara L; Stipelman, Brooke A; Stokols, Daniel; Okamoto, Janet; Perna, Frank M; Moser, Richard; Nebeling, Linda

    2012-12-01

    Over the past several decades, there has been burgeoning interest and investment in large transdisciplinary (TD) team science initiatives that aim to address complex societal problems. Despite this trend, TD training opportunities in the health sciences remain limited, and evaluations of these opportunities are even more uncommon due to funding constraints. We had the unique opportunity to conduct an exploratory study to examine the potential outcomes and impacts of TD training in a National Cancer Institute-supported initiative for TD research and training-the Transdisciplinary Research on Energetics and Cancer I (TREC I) initiative. This study used a retrospective mixed-methods approach leveraging secondary analysis of existing data sources to learn about TREC trainees' experiences with TREC training, TD research competencies, changes in scholarly productivity, and the associations among these domains. Results indicated that, on average, TREC trainees were satisfied with their TREC mentoring experiences and believed that TREC training processes were effective, in general. Participation in TREC training was associated with TD research competencies, including TD research orientation, positive general attitude toward TD training, development of scientific skills for TD research, and intrapersonal/interpersonal competencies for collaboration. There was also a significant increase in trainees' scholarly productivity from before to after starting in TREC training, as indicated by average annual number of publications and presentations and average number of coauthors per publication. Perceived effectiveness of TREC training was positively correlated with change in average annual number of research presentations from before to after starting in TREC training (r = 0.65, p < 0.05, N = 12), as well as TD research orientation (r = 0.36, p < 0.05), general attitude toward TD training (0.39, p < 0.05), scientific skills for TD research (r = 0.45-0.48, p < 0.05), and perceived collaborative productivity at one's TREC center (r = 0.47, p < 0.01). Finally, a significant positive correlation was observed between multi-mentoring experiences and both TD research orientation (r = 0.58, p < 0.05) and perceived collaborative productivity at one's TREC center (r = 0.44, p < 0.05). This exploratory study had methodological constraints including the absence of a comparison group and cross-sectional rather than longitudinal data related to TD research competencies. Despite these limitations, the study provided an opportunity to use existing data sources to explore potential outcomes and impacts of TD training and inform development of future rigorous evaluations of TD training. Overall, findings suggest that TD training in the context of a TD research initiative can provide satisfying training opportunities that support the development of TD research competencies and promote scholarly productivity.

  11. Pioneering the Transdisciplinary Team Science Approach: Lessons Learned from National Cancer Institute Grantees

    PubMed Central

    Vogel, Amanda L; Stipelman, Brooke A; Hall, Kara L; Nebeling, Linda; Stokols, Daniel; Spruijt-Metz, Donna

    2014-01-01

    The National Cancer Institute has been a leader in supporting transdisciplinary (TD) team science. From 2005-2010, the NCI supported Transdisciplinary Research on Energetic and Cancer I (TREC I), a center initiative fostering the TD integration of social, behavioral, and biological sciences to examine the relationships among obesity, nutrition, physical activity and cancer. In the final year of TREC I, we conducted qualitative in-depth-interviews with 31 participating investigators and trainees to learn more about their experiences with TD team science, including challenges, facilitating factors, strategies for success, and impacts. Five main challenges emerged: (1) limited published guidance for how to engage in TD team science, when TREC I was implemented; (2) conceptual and scientific challenges inherent to efforts to achieve TD integration; (3) discipline-based differences in values, terminology, methods, and work styles; (4) project management challenges involved in TD team science; and (5) traditional incentive and reward systems that do not recognize or reward TD team science. Four main facilitating factors and strategies for success emerged: (1) beneficial attitudes and beliefs about TD research and team science; (2) effective team processes; (3) brokering and bridge-building activities by individuals holding particular roles in a research center; and (4) funding initiative characteristics that support TD team science. Broad impacts of participating in TD team science in the context of TREC I included: (1) new positive attitudes about TD research and team science; (2) new boundary-crossing collaborations; (3) scientific advances related to research approaches, findings, and dissemination; (4) institutional culture change and resource creation in support of TD team science; and (5) career advancement. Funding agencies, academic institutions, and scholarly journals can help to foster TD team science through funding opportunities, institutional policies on extra-departmental and cross-school collaboration, promotion and tenure policies, and publishing opportunities for TD research. PMID:25554748

  12. Shedding light on the Early Pleistocene of TD6 (Gran Dolina, Atapuerca, Spain): The technological sequence and occupational inferences

    PubMed Central

    2018-01-01

    This paper aims to update the information available on the lithic assemblage from the entire sequence of TD6 now that the most recent excavations have been completed, and to explore possible changes in both occupational patterns and technological strategies evidenced in the unit. This is the first study to analyse the entire TD6 sequence, including subunits TD6.3 and TD6.1, which have never been studied, along with the better-known TD6.2 Homo antecessor-bearing subunit. We also present an analysis of several lithic refits found in TD6, as well as certain technical features that may help characterise the hominin occupations. The archaeo-palaeontological record from TD6 consists of 9,452 faunal remains, 443 coprolites, 1,046 lithic pieces, 170 hominin remains and 91 Celtis seeds. The characteristics of this record seem to indicate two main stages of occupation. In the oldest subunit, TD6.3, the lithic assemblage points to the light and limited hominin occupation of the cave, which does, however, grow over the course of the level. In contrast, the lithic assemblages from TD6.2 and TD6.1 are rich and varied, which may reflect Gran Dolina cave’s establishment as a landmark in the region. Despite the occupational differences between the lowermost subunit and the rest of the deposit, technologically the TD6 lithic assemblage is extremely homogeneous throughout. In addition, the composition and spatial distribution of the 12 groups of lithic refits found in unit TD6, as well as the in situ nature of the assemblage demonstrate the high degree of preservation at the site. This may help clarify the nature of the Early Pleistocene hominin occupations of TD6, and raise reasonable doubt about the latest interpretations that support the ex situ character of the assemblage as a whole. PMID:29370188

  13. Shedding light on the Early Pleistocene of TD6 (Gran Dolina, Atapuerca, Spain): The technological sequence and occupational inferences.

    PubMed

    Mosquera, Marina; Ollé, Andreu; Rodríguez-Álvarez, Xose Pedro; Carbonell, Eudald

    2018-01-01

    This paper aims to update the information available on the lithic assemblage from the entire sequence of TD6 now that the most recent excavations have been completed, and to explore possible changes in both occupational patterns and technological strategies evidenced in the unit. This is the first study to analyse the entire TD6 sequence, including subunits TD6.3 and TD6.1, which have never been studied, along with the better-known TD6.2 Homo antecessor-bearing subunit. We also present an analysis of several lithic refits found in TD6, as well as certain technical features that may help characterise the hominin occupations. The archaeo-palaeontological record from TD6 consists of 9,452 faunal remains, 443 coprolites, 1,046 lithic pieces, 170 hominin remains and 91 Celtis seeds. The characteristics of this record seem to indicate two main stages of occupation. In the oldest subunit, TD6.3, the lithic assemblage points to the light and limited hominin occupation of the cave, which does, however, grow over the course of the level. In contrast, the lithic assemblages from TD6.2 and TD6.1 are rich and varied, which may reflect Gran Dolina cave's establishment as a landmark in the region. Despite the occupational differences between the lowermost subunit and the rest of the deposit, technologically the TD6 lithic assemblage is extremely homogeneous throughout. In addition, the composition and spatial distribution of the 12 groups of lithic refits found in unit TD6, as well as the in situ nature of the assemblage demonstrate the high degree of preservation at the site. This may help clarify the nature of the Early Pleistocene hominin occupations of TD6, and raise reasonable doubt about the latest interpretations that support the ex situ character of the assemblage as a whole.

  14. Uplink Scheduling and Adjacent-Channel Coupling Loss Analysis for TD-LTE Deployment

    PubMed Central

    Yeo, Woon-Young; Moon, Sung Ho

    2014-01-01

    TD-LTE, one of the two duplexing modes in LTE, operates in unpaired spectrum and has the advantages of TDD-based technologies. It is expected that TD-LTE will be more rapidly deployed in near future and most of WiMax operators will upgrade their networks to TD-LTE gradually. Before completely upgrading to TD-LTE, WiMax may coexist with TD-LTE in an adjacent frequency band. In addition, multiple TD-LTE operators may deploy their networks in adjacent bands. When more than one TDD network operates in adjacent frequency bands, severe interference may happen due to adjacent channel interference (ACI) and unsynchronized operations. In this paper, coexistence issues between TD-LTE and other systems are analyzed and coexistence requirements are provided. This paper has three research objectives. First, frame synchronization between TD-LTE and WiMax is discussed by investigating possible combinations of TD-LTE and WiMax configurations. Second, an uplink scheduling algorithm is proposed to utilize a leakage pattern of ACI in synchronized operations. Third, minimum requirements for coexistence in unsynchronized operations are analyzed by introducing a concept of adjacent-channel coupling loss. From the analysis and simulation results, we can see that coexistence of TD-LTE with other TDD systems is feasible if the two networks are synchronized. For the unsynchronized case, some special cell-site engineering techniques may be required to reduce the ACI. PMID:24707214

  15. Uplink scheduling and adjacent-channel coupling loss analysis for TD-LTE deployment.

    PubMed

    Yeo, Woon-Young; Moon, Sung Ho; Kim, Jae-Hoon

    2014-01-01

    TD-LTE, one of the two duplexing modes in LTE, operates in unpaired spectrum and has the advantages of TDD-based technologies. It is expected that TD-LTE will be more rapidly deployed in near future and most of WiMax operators will upgrade their networks to TD-LTE gradually. Before completely upgrading to TD-LTE, WiMax may coexist with TD-LTE in an adjacent frequency band. In addition, multiple TD-LTE operators may deploy their networks in adjacent bands. When more than one TDD network operates in adjacent frequency bands, severe interference may happen due to adjacent channel interference (ACI) and unsynchronized operations. In this paper, coexistence issues between TD-LTE and other systems are analyzed and coexistence requirements are provided. This paper has three research objectives. First, frame synchronization between TD-LTE and WiMax is discussed by investigating possible combinations of TD-LTE and WiMax configurations. Second, an uplink scheduling algorithm is proposed to utilize a leakage pattern of ACI in synchronized operations. Third, minimum requirements for coexistence in unsynchronized operations are analyzed by introducing a concept of adjacent-channel coupling loss. From the analysis and simulation results, we can see that coexistence of TD-LTE with other TDD systems is feasible if the two networks are synchronized. For the unsynchronized case, some special cell-site engineering techniques may be required to reduce the ACI.

  16. A Description of the Building Materials Data Base for Pittsburgh, Pennsylvania.

    DTIC Science & Technology

    1986-04-01

    20: 04 21 410.61 1 0 35 -3 ,1 1 0 1 210 6 21 2, 4266 1 0 39 5 1 0 1 0 19 15 1 0 21 4169 1 0 36- 10 72 0 7 1q3 1 0225 252 1 03 L71 0 9 213 1 022 423 0...2 1 1 17 -4 113 4 I I ERR I I ....... ...... . ............. I.......- 00 40s m 210 蓐 ’ 00 --,".7t9 TD ERR .04 . iEDCNT 1...0 0 500~I! 000 sum 111150.000 F-t TLF VO.L.UE PERCENTILE VA. UE PERCENTILE VALUE Gcc 0 oC 25,00 0.0 33.30 C C.. 000 6. 70 50. 000 75 00 60 c0c. A- TD

  17. Epidemiology and Self-Treatment of Travelers’ Diarrhea in a Large, Prospective Cohort of Department of Defense Beneficiaries

    PubMed Central

    Lalani, Tahaniyat; Maguire, Jason D.; Grant, Edward M.; Fraser, Jamie; Ganesan, Anuradha; Johnson, Mark D.; Deiss, Robert G.; Riddle, Mark S.; Burgess, Timothy; Tribble, David R.

    2014-01-01

    Background Infectious diarrhea is a common problem among travelers. Expert guidelines recommend the prompt use of antibiotics for self-treatment of moderate or severe traveler’s diarrhea (TD). There is limited data on whether travelers follow these self-treatment guidelines. We evaluated the risk factors associated with TD, use of TD self-treatment, and risk of irritable bowel syndrome (IBS) during travel. Methods Department of Defense beneficiaries traveling outside the US for ≤ 6.5 months were enrolled in a prospective cohort study. Participants received pre- and post-travel surveys, and could opt into a travel illness diary and follow-up surveys for symptoms of IBS. Standard definitions were used to assess for TD and IBS. Sub-optimal self-treatment was defined as use of antibiotics (with or without antidiarrheal agents) for mild TD, or use of antidiarrheals alone or no self-treatment in cases of moderate or severe TD. Results Twenty-four percent of participants (270/1120) met criteria for TD. The highest incidence was recorded in Africa (8.6 cases/100 person-weeks, 95% CI: 6.7–10.5). Two hundred and twelve TD cases provided information regarding severity and self-treatment: 89 (42%) had mild TD and 123 (58%) had moderate or severe TD. Moderate or severe TD was independently associated with suboptimal self-treatment (OR 10.4 [95% CI: 4.92–22.0]). Time to last unformed stool did not differ between optimal and suboptimal self-treatment. IBS occurred in 4.5% (7/154) of TD cases and 3.1% (16/516) of patients without TD (p=0.39). Among TD cases, a lower incidence of IBS was noted in participants who took antibiotics (4.8% (5/105) vs. 2.2% (1/46)), but the difference did not reach statistical significance (p=0.60). Conclusions Our results suggest the underutilization of antibiotics in travelers with moderate or severe TD. Further studies are needed to systematically evaluate pre-travel instruction and traveler adherence to self-treatment guidelines, and the impact of suboptimal self-treatment on outcomes. PMID:25483360

  18. The role of thermal shock in cyclic oxidation

    NASA Technical Reports Server (NTRS)

    Lowell, C. E.; Deadmore, D. L.

    1978-01-01

    The effect of thermal shock on the spalling of oxides from the surfaces of several commercial alloys was determined. The average cooling rate was varied from approximately 240 C per second to less than 1.0 C per second during cyclic oxidation tests in air. The tests consisted of one hundred cycles of one hour at the maximum temperature (1100 or 1200 C). The alloys were HOS-875, TD-Ni, TD-NiCrAl, IN-601, IN-702, and B-1900 plus Hf. All of these alloys exhibited partial spalling within the oxide rather than total oxide loss down to bare metal. Thermal shock resulted in deformation of the metal which in turn resulted, in most cases, in changing the oxide failure mode from compressive to tensile. Tensile failures were characterized by cracking of the oxide and little loss, while compressive failures were characterized by explosive loss of platelets of oxide. This behavior was confirmed by examination of mechanically stressed oxide scales. The thermally shocked oxides spalled less than the slow cooled samples with the exception of TD-NiCrAl. This material failed in a brittle manner rather than by plastic deformation.

  19. The second– and third– order nonlinear optical properties and electronic transition of a NLO chromophore: A DFT study

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Altürk, Sümeyye, E-mail: sumeyye-alturk@hotmail.com; Avci, Davut, E-mail: davci@sakarya.edu.tr; Tamer, Ömer, E-mail: omertamer@sakarya.edu.tr

    2016-03-25

    It is well known that the practical applications of second-order and third-order nonlinear optical (NLO) materials have been reported in modern technology, such as optical data processing, transmission and storage, etc. In this respect, the linear and nonlinear optical parameters (the molecular static polarizability (α), and the first–order static hyperpolarizability (β{sub 0}), the second–order static hyperpolarizability (γ)), UV-vis spectra and HOMO and LUMO energies of 2-(1′-(4’’’-Methoxyphenyl)-5′-(thien-2″-yl)pyrrol-2′-yl)-1,3-benzothiazole were investigated by using the HSEh1PBE/6–311G(d,p) level of density functional theory. The UV–vis spectra were simulated using TD/HSEh1PBE/6– 311G(d,p) level, and the major contributions to the electronic transitions were obtained. The molecular hardness (η)more » and electronegativity (χ) parameters were also obtained by using molecular frontier orbital energies. The NLO parameters of the title compound were calculated, and obtained data were compared with that of para-Nitroaniline (pNA) which is a typical NLO material and the corresponding experimental data. Obtained data of the chromosphere display significant molecular second-and third-nonlinearity.« less

  20. Genetic and Immunological Studies of Bacteriophage T4 Thymidylate Synthetase

    PubMed Central

    Krauss, S. W.; Stollar, B. D.; Friedkin, M.

    1973-01-01

    Thymidylate synthetase, which appears after infection of Escherichia coli with bacteriophage T4, has been partially purified. The phage enzyme is immunologically distinct from the host enzyme and has a molecular weight of 50,000 in comparison to 68,000 for the host enzyme. A system has been developed to characterize T4 td mutants previously known to have impaired expression of phage thymidylate synthetase. For this system, an E. coli host lacking thymidylate synthetase was isolated. Known genetic suppressors were transduced into this host. The resulting isogenic hosts were infected with phage T4 td mutants. The specific activities and amounts of cross-reacting material induced by several different types of phage mutants under conditions of suppression or non-suppression have been examined. The results show that the phage carries the structural gene specifying the thymidylate synthetase which appears after phage infection, and that the combination of plaque morphology, enzyme activity assays, and an assay for immunologically cross-reacting material provides a means for identifying true amber mutants of the phage gene. Images PMID:4575286

  1. Cyclic creep and fatigue of TD-NiCr (thoria-dispersion-strengthened nickel-chromium), TD-Ni, and NiCr sheet at 1200 C

    NASA Technical Reports Server (NTRS)

    Hirschberg, M. H.; Spera, D. A.; Klima, S. J.

    1972-01-01

    The resistance of thin TD-NiCr sheet to cyclic deformation was compared with that of TD-Ni and a conventional nickel-chromium alloy. Strains were determined by a calibration technique which combines room-temperature strain gage and deflection measurements with high-temperature deflection measurements. Analyses of the cyclic tests using measured tensile and creep-rupture data indicated that the TD-NiCr and NiCr alloy specimens failed by a cyclic creep mechanism. The TD-Ni specimens, on the other hand, failed by a fatigue mechanism.

  2. Radiotherapy of Painful Vertebral Hemangiomas: The Single Center Retrospective Analysis of 137 Cases

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Miszczyk, Leszek, E-mail: leszek@io.gliwice.pl; Tukiendorf, Andrzej

    2012-02-01

    Purpose: An evaluation of dose-response relationship and an attempt to define predictive factors. Methods and Materials: A total of 137 cases of painful vertebral hemangioma irradiations (101 patients). Fraction dose (fd) varied from 2 to 15 Gy (123 fractionated and 14 radiosurgical treatments), and total dose (TD) from 8 to 30 Gy (111 cases irradiated with fd of 2 GY to TD of 24 Gy). We evaluated pain relief, changes in analgesic requirements, and reossification. Results: Means of pain relief 1, 6, 12, and 18 months after radiotherapy (defined as a decrease of primary pain level expressed in percent) weremore » 60.5%, 65.4%, 68.3%, and 78.4%, respectively. Proportion of patients with no need for analgesics and patients using tramadol were 39%, 40%, 44%, 57%, and 20%, 17%, 22%, and 11% in these times. The proportion of patients experiencing complete/partial pain relief changed from 36/48% 1 month, to 64/22% 1.5 years after radiotherapy. No impact of radiotherapy on reossification was found. The positive impact of fd and TD increase for analgesics uptake reduction and pain relief was found. An increase of the fd by 1 Gy results in 27% chance of analgesics uptake reduction and 3.8% reduction of pain, whereas 14% analgesics uptake reduction and 2.2% of pain reduction in case of the TD. The predictive factors improving results were found: female gender, older age, better performance states (the chance of the lower analgesic treatment decreases over 2.5 times in comparison to the higher Zubrod degree), bigger Hb concentration, shorter symptoms duration and lower analgesics uptake before radiotherapy. Conclusions: The obtained data support the efficacy of radiotherapy in improving pain secondary to vertebral hemangioma, with the degree of pain amelioration being related to increasing fd and TD. The positive predictive factors were defined: female gender, older age, better performance status, increased Hb concentration, shorter symptoms duration, and lower analgesics uptake before radiotherapy.« less

  3. Relative Stability of the La and Lb Excited States in Adenine and Guanine: Direct Evidence from TD-DFT Calculations of MCD Spectra.

    PubMed

    Santoro, Fabrizio; Improta, Roberto; Fahleson, Tobias; Kauczor, Joanna; Norman, Patrick; Coriani, Sonia

    2014-06-05

    The relative position of La and Lb ππ* electronic states in purine nucleobases is a much debated topic, since it can strongly affect our understanding of their photoexcited dynamics. To assess this point, we calculated the absorption and magnetic circular dichroism (MCD) spectra of adenine, guanine, and their nucleosides in gas-phase and aqueous solution, exploiting recent developments in MCD computational technology within time-dependent density functional theory. MCD spectroscopy allows us to resolve the intense S0→ La transition from the weak S0→ Lb transition. The spectra obtained in water solution, by using B3LYP and CAM-B3LYP functionals and describing solvent effect by cluster models and by the polarizable continuum model (PCM), are in very good agreement with the experimental counterparts, thus providing direct and unambiguous evidence that the energy ordering predicted by TD-DFT, La < Lb, is the correct one.

  4. Extended Lagrangian Excited State Molecular Dynamics

    DOE PAGES

    Bjorgaard, Josiah August; Sheppard, Daniel Glen; Tretiak, Sergei; ...

    2018-01-09

    In this work, an extended Lagrangian framework for excited state molecular dynamics (XL-ESMD) using time-dependent self-consistent field theory is proposed. The formulation is a generalization of the extended Lagrangian formulations for ground state Born–Oppenheimer molecular dynamics [Phys. Rev. Lett. 2008 100, 123004]. The theory is implemented, demonstrated, and evaluated using a time-dependent semiempirical model, though it should be generally applicable to ab initio theory. The simulations show enhanced energy stability and a significantly reduced computational cost associated with the iterative solutions of both the ground state and the electronically excited states. Relaxed convergence criteria can therefore be used both formore » the self-consistent ground state optimization and for the iterative subspace diagonalization of the random phase approximation matrix used to calculate the excited state transitions. In conclusion, the XL-ESMD approach is expected to enable numerically efficient excited state molecular dynamics for such methods as time-dependent Hartree–Fock (TD-HF), Configuration Interactions Singles (CIS), and time-dependent density functional theory (TD-DFT).« less

  5. Ca K-Edge XAS as a Probe of Calcium Centers in Complex Systems

    DOE PAGES

    Martin-Diaconescu, Vlad; Gennari, Marcello; Gerey, Bertrand; ...

    2014-12-10

    Calcium K-edge pre-edges coupled with TD-DFT theoretical calculation of spectra provide a powerful approach for the characterization of complex calcium centers in inorganic and bioinorganic chemistry. Herein, Ca K-edge X-ray absorption spectroscopy (XAS) is developed as a means to characterize the local environment of calcium centers. The spectra for six, seven, and eight coordinate inorganic and molecular calcium complexes were analyzed and determined to be primarily influenced by the coordination environment and site symmetry at the calcium center. The experimental results are closely correlated to time-dependent density functional theory (TD-DFT) calculations of the XAS spectra. The applicability of this methodologymore » to complex systems was investigated using structural mimics of the oxygen-evolving complex (OEC) of PSII. It was found that Ca K-edge XAS is a sensitive probe for structural changes occurring in the cubane heterometallic cluster due to Mn oxidation. Future applications to the OEC are discussed.« less

  6. Extended Lagrangian Excited State Molecular Dynamics

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Bjorgaard, Josiah August; Sheppard, Daniel Glen; Tretiak, Sergei

    In this work, an extended Lagrangian framework for excited state molecular dynamics (XL-ESMD) using time-dependent self-consistent field theory is proposed. The formulation is a generalization of the extended Lagrangian formulations for ground state Born–Oppenheimer molecular dynamics [Phys. Rev. Lett. 2008 100, 123004]. The theory is implemented, demonstrated, and evaluated using a time-dependent semiempirical model, though it should be generally applicable to ab initio theory. The simulations show enhanced energy stability and a significantly reduced computational cost associated with the iterative solutions of both the ground state and the electronically excited states. Relaxed convergence criteria can therefore be used both formore » the self-consistent ground state optimization and for the iterative subspace diagonalization of the random phase approximation matrix used to calculate the excited state transitions. In conclusion, the XL-ESMD approach is expected to enable numerically efficient excited state molecular dynamics for such methods as time-dependent Hartree–Fock (TD-HF), Configuration Interactions Singles (CIS), and time-dependent density functional theory (TD-DFT).« less

  7. Extended Lagrangian Excited State Molecular Dynamics.

    PubMed

    Bjorgaard, J A; Sheppard, D; Tretiak, S; Niklasson, A M N

    2018-02-13

    An extended Lagrangian framework for excited state molecular dynamics (XL-ESMD) using time-dependent self-consistent field theory is proposed. The formulation is a generalization of the extended Lagrangian formulations for ground state Born-Oppenheimer molecular dynamics [Phys. Rev. Lett. 2008 100, 123004]. The theory is implemented, demonstrated, and evaluated using a time-dependent semiempirical model, though it should be generally applicable to ab initio theory. The simulations show enhanced energy stability and a significantly reduced computational cost associated with the iterative solutions of both the ground state and the electronically excited states. Relaxed convergence criteria can therefore be used both for the self-consistent ground state optimization and for the iterative subspace diagonalization of the random phase approximation matrix used to calculate the excited state transitions. The XL-ESMD approach is expected to enable numerically efficient excited state molecular dynamics for such methods as time-dependent Hartree-Fock (TD-HF), Configuration Interactions Singles (CIS), and time-dependent density functional theory (TD-DFT).

  8. DOE Office of Scientific and Technical Information (OSTI.GOV)

    Gonzales-Vigil, Eliana; Bianchetti, Christopher M.; Phillips, Jr., George N.

    Gene duplication is a major source of plant chemical diversity that mediates plant-herbivore interactions. There is little direct evidence, however, that novel chemical traits arising from gene duplication reduce herbivory. Higher plants use threonine deaminase (TD) to catalyze the dehydration of threonine (Thr) to {alpha}-ketobutyrate and ammonia as the committed step in the biosynthesis of isoleucine (Ile). Cultivated tomato and related Solanum species contain a duplicated TD paralog (TD2) that is coexpressed with a suite of genes involved in herbivore resistance. Analysis of TD2-deficient tomato lines showed that TD2 has a defensive function related to Thr catabolism in the gutmore » of lepidopteran herbivores. During herbivory, the regulatory domain of TD2 is removed by proteolysis to generate a truncated protein (pTD2) that efficiently degrades Thr without being inhibited by Ile. We show that this proteolytic activation step occurs in the gut of lepidopteran but not coleopteran herbivores, and is catalyzed by a chymotrypsin-like protease of insect origin. Analysis of purified recombinant enzymes showed that TD2 is remarkably more resistant to proteolysis and high temperature than the ancestral TD1 isoform. The crystal structure of pTD2 provided evidence that electrostatic interactions constitute a stabilizing feature associated with adaptation of TD2 to the extreme environment of the lepidopteran gut. These findings demonstrate a role for gene duplication in the evolution of a plant defense that targets and co-opts herbivore digestive physiology.« less

  9. [Tardive dyskinesia induced by classical antipsychotic drugs: a Tunisian sample of schizophrenics].

    PubMed

    Sejil, I; Oumaya, A; Bouguerra, C; Mehdi, F; Bellaaj, R; Gallali, S

    2013-05-01

    The term tardive dyskinesia (TD) is used to describe abnormal movement, primarily associated with typical antipsychotic drugs, which are used to treat psychotic states such as schizophrenia. TD is characterised by repetitive involuntary purposeless muscle contractions that force parts of the body into abnormal, and sometimes painful, movements or postures. These movements are involuntary and are difficult or impossible to control. TD usually begins with the face, mouth, lips and tongue, and includes grimacing, lip-smacking, tongue movements and rapid blinking. It may also involve the rest of the body and produce involuntary gestures, tics and writhing movements. TD is severe physically and socially disabling. Schizophrenia is thought to be the psychiatric diagnosis the most frequently associated with TD. The purpose of this article is to study the characteristics of TD in a Tunisian sample of 157 schizophrenics. A variety of demographic and clinical information was obtained by a questionnaire. Diagnoses of schizophrenia and TD were determined by using DSM-VI-R criteria. TD was assessed using the Abnormal Involuntary Movements Scale (AIMS). The average age in this sample was 37 ± 6 years. The intermediate duration of evolution of the disease was 8 ± 3 years with a medium full number of hospitalizations of 4 ± 3. We found 58% of the paranoid sub-type. The intermediate duration of exposure to classical neuroleptics was 7 ± 3 years. The average of daily neuroleptic amount was 572.9 ± 145.3 equivalent milligrams of chlorpromazine. Extended release antipsychotics were used in 64.3% of cases, with fluphenazine deaconate in 90% and haloperidol deaconate in 10%. Anticholinergics were used by 74.5% of patients, with use of biperidene in 96% of cases. Therapeutic observance was good in 89.2% of patients. The prevalence of TD was an estimated 35%. The average of AIMS score was 17 ± 9, with a minimal score of 3 and a maximal one of 34. The distribution of patients according to severity found a prevalence of 52.7% of subjects with moderate TD, 38.2% with light TD and 9.1% with severe TD. The distribution of patients according to type, according to DSM-IV criteria, found 78.4% of cases with choreiform TD, 17.5% of cases with athetosic TD and 4.1% of cases with rhythmic TD. The intermediate duration of evolution of TD was estimated at 18 ± 6 months with a minimal duration of 3 months and a maximum of 72 months. The distribution of subjects according to duration of evolution of TD found that approximately three quarter of patients presented with TD that had evolved since one duration, lower or equal to one year. The average age of patients at the moment of installation of TD was estimated at 36 ± 6 years with 22 years as a minimal and 46 years as a maximal age. Among them, 81.8% of patients were aged over 30 at the time of the installation of TD. The majority of patients with schizophrenia in Tunisia are still treated with typical antipsychotic drugs, and that's why the prevalence of TD remains relatively high. Copyright © 2012 L’Encéphale, Paris. Published by Elsevier Masson SAS. All rights reserved.

  10. Thin Disk Ti:Sapphire amplifiers for Joule-class ultrashort pulses with high repetition rate (Conference Presentation)

    NASA Astrophysics Data System (ADS)

    Nagymihály, Roland S.; Cao, Huabao; Kalashnikov, Mikhail P.; Khodakovskiy, Nikita; Ehrentraut, Lutz; Osvay, Károly; Chvykov, Vladimir V.

    2017-05-01

    High peak power CPA laser systems can deliver now few petawatt pulses [1]. Reaching the high energies with broad spectral bandwidth necessary for these pulses was possible by the use of large aperture Ti:Sa crystals as final amplifier media. Wide applications for these systems will be possible if the repetition rate could be increased. Therefore, thermal deposition in Ti:Sa amplifiers is a key issue, which has to be solved in case of high average power pumping. The thin disk (TD) laser technology, which is intensively developed nowadays by using new laser materials, is able to overcome thermal distortions and damages of laser crystals [2]. TD technique also has the potential to be used in systems with both high peak and average power. For this, the commonly used laser materials with low absorption and emission cross sections, also low heat conductivity, like Yb:YAG, need to be replaced by a gain medium that supports broad enough emission spectrum and high thermal conductivity to obtain few tens of fs pulses with high repetition rates. Parasitic effects during the amplification process however seriously limit the energy that can be extracted from the gain medium and also they distort the gain profile. Nevertheless, the application of the Extraction During Pumping (EDP) technique can mitigate the depopulation losses in the gain medium with high aspect ratio [3]. We proposed to use Ti:Sa in combination with TD and EDP techniques to reach high energies at high repetition rates, and we presented numerical simulations for different amplifier geometries and parameters of the amplification [4,5]. We present the results of the proof-of-principle experiment, where a EDP-TD Ti:Sa amplifier was tested for the first time. In our experiment, the final cryogenically cooled Ti:Sa amplifier in a 100 TW/10 Hz/28 fs laser system was replaced with the EDP-TD room temperature cooled arrangement. Amplified seed pulse energy of 2.6 J was reached only for 3 passes through TD with 0.5 J of input seed and 5 J of absorbed pump energy. We verified the excellent heat extraction capabilities of our amplifier module. Results of the scaling simulations on the base of this experiment for 100s of TW peak power laser systems operating at up to 100 Hz will be also presented. References 1. Y. Chu et al, Opt. Lett. 40, 5011-5014 (2015). 2. C. R. E. Baer et al, Opt. Exp. 20, 7054-7065 (2012). 3. V. Chvykov et al, Opt. Comm. 285, 2134-2136 (2012). 4. V. Chvykov, R. S. Nagymihaly, H. Cao, M. Kalashnikov, K. Osvay, Opt. Exp. 24, 3721 (2016). 5. V.Chvykov, R. S. Nagymihaly, H. Cao, M. Kalashnikov, K. Osvay, Opt. Lett. 41,13, 3017 (2016).

  11. A detailed evaluation of TomoDirect 3DCRT planning for whole-breast radiation therapy

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Fields, Emma C.; Rabinovitch, Rachel; Ryan, Nicole E.

    2013-01-01

    The goal of this work was to develop planning strategies for whole-breast radiotherapy (WBRT) using TomoDirect three-dimensional conformal radiation therapy (TD-3DCRT) and to compare TD-3DCRT with conventional 3DCRT and TD intensity-modulated radiation therapy (TD-IMRT) to evaluate differences in WBRT plan quality. Computed tomography (CT) images of 10 women were used to generate 150 WBRT plans, varying in target structures, field width (FW), pitch, and number of beams. Effects on target and external maximum doses (EMD), organ-at-risk (OAR) doses, and treatment time were assessed for each parameter to establish an optimal planning technique. Using this technique, TD-3DCRT plans were generated andmore » compared with TD-IMRT and standard 3DCRT plans. FW 5.0 cm with pitch = 0.250 cm significantly decreased EMD without increasing lung V20 Gy. Increasing number of beams from 2 to 6 and using an additional breast planning structure decreased EMD though increased lung V20 Gy. Changes in pitch had minimal effect on plan metrics. TD-3DCRT plans were subsequently generated using FW 5.0 cm, pitch = 0.250 cm, and 2 beams, with additional beams or planning structures added to decrease EMD when necessary. TD-3DCRT and TD-IMRT significantly decreased target maximum dose compared to standard 3DCRT. FW 5.0 cm with 2 to 6 beams or novel planning structures or both allow for TD-3DCRT WBRT plans with excellent target coverage and OAR doses. TD-3DCRT plans are comparable to plans generated using TD-IMRT and provide an alternative to conventional 3DCRT for WBRT.« less

  12. Towards Optimal Spectral and Spatial Documentation of Cultural Heritage. Cosch - AN Interdisciplinary Action in the Cost Framework

    NASA Astrophysics Data System (ADS)

    Boochs, F.; Bentkowska-Kafel, A.; Degringy, C.; Hautta-Kasari, M.; Rizvic, S.; Sitnik, R.; Tremeau, A.

    2013-07-01

    This paper introduces the aims and early activities of Colour and Space in Cultural Heritage (COSCH), an interdisciplinary European network of experts in the latest optical measuring techniques and electronic imaging applied to documentation of artefacts. COSCH is a forum open to organisations, institutions and companies interested in collaboration within the emerging field of precise spectral and spatial imaging techniques, in physical and chemical sciences applied to cultural heritage objects, as well as in research and applications to conservation and art-historical analysis of such objects. COSCH started in November 2012. Funded by COST, an intergovernmental framework for European Cooperation in Science and Technology, COSCH networking activities enable knowledge exchange and coordination of nationally-funded research on a European level with occasional contribution of experts from other countries. Funding has been made available for four years (2012-2016). Participation is open to researchers across a wide range of disciplines, including computer scientists and museum professionals, art historians and academics in heritage-related fields. COSCH is a trans-domain Action (TD1201) of the COST Domain Materials, Physics and Nanosciences (MPNS) which facilitates and promotes innovation in material science. The work of COSCH is defined in the Memorandum of Understanding between the COST Office and the Chairman of COSCH. The Memorandum is available from http://www.cost.eu/domains_actions/mpns/Actions/TD1201 alongside the latest progress report and other documents. The scientific work draws on earlier and current research of the participants and is organised around the following areas: spectral and spatial object documentation; algorithms and procedures; analysis and restoration of surfaces and objects of material culture; visualisation of cultural heritage objects and its dissemination. Up-to-date information about COSCH activities, including its scientific and training programmes, abstracts of presentations and a list of participants, can all be found on the Action website at http://www.cosch.info.

  13. Comparison of two common adsorption materials for thermal desorption gas chromatography - mass spectrometry of biogenic volatile organic compounds.

    PubMed

    Marcillo, Andrea; Jakimovska, Viktorija; Widdig, Anja; Birkemeyer, Claudia

    2017-09-08

    Volatile organic compounds (VOCs) are commonly collected from gaseous samples by adsorption to materials such as the porous polymer Tenax TA. Adsorbed compounds are subsequently released from these materials by thermal desorption (TD) and separated then by gas chromatography (GC) with flame ionization (FID) or mass spectrometry (MS) detection. Tenax TA is known to be particularly suitable for non-polar to semipolar volatiles, however, many volatiles from environmental and biological samples possess a rather polar character. Therefore, we tested if the polymer XAD-2, which so far is widely used to adsorb organic compounds from aqueous and organic solvents, could provide a broader coverage for (semi)polar VOCs during gas-phase sampling. Mixtures of volatile compounds covering a wide range of volatility (bp. 20-256°C) and different chemical classes were introduced by liquid spiking into sorbent tubes with one of the two porous polymers, Tenax TA or XAD-2, and analyzed by TD/GC-MS. At first, an internal standard mixture composed of 17 authentic standards was used to optimize desorption temperature with respect to sorbent degradation and loading time for calibration. Secondly, we tested the detectability of a complex standard mixture composed of 57 volatiles, most of them common constituents of the body odor of mammals. Moreover, the performance of XAD-2 compared with Tenax TA was assessed as limit of quantitation and linearity for the internal standard mixture and 33 compounds from the complex standard mixture. Volatiles were analyzed in a range between 0.01-∼250ng/tube depending on the compound and material. Lower limits of quantitation were between 0.01 and 3 ng±<25% RSD (R 2 >0.9). Interestingly, we found different kinetics for compound adsorption with XAD-2, and a partially better sensitivity in comparison with Tenax TA. For these analytes, XAD-2 might be recommended as an alternative of Tenax TA for TD/GC-MS analysis. Copyright © 2017 Elsevier B.V. All rights reserved.

  14. Models for Aircrew Safety Assessment: Uses, Limitations and Requirements

    DTIC Science & Technology

    1999-08-01

    analysis, a linear relationship was determined from the Methods density standard relating Hounsfield unit to concentration of K2HPO 4. Elliptical...males and 25 females, structures. The average Hounsfield unit in the ROI was then betweenthe agese of18tol consistwednthewe s of 20 me ad 2converted to...Centre for Human Sciences F138 Building - Room 204 DERA Farnborough, Hants GU14 6TD United Kingdom TECHNICAL PROGRAMME COMMITTEE Chairmen Dr I. KALEPS

  15. Developmental rates of immatures of three Chrysomya species (Diptera: Calliphoridae) under the effect of methylphenidate hydrochloride, phenobarbital, and methylphenidate hydrochloride associated with phenobarbital.

    PubMed

    Rezende, Fábio; Alonso, Marcela A; Souza, Carina M; Thyssen, Patrícia J; Linhares, Arício X

    2014-05-01

    Entomotoxicology is focused on obtaining data on necrophagous entomofauna, for criminal investigations purposes. This study aimed to evaluate the effect of different concentrations of methylphenidate hydrochloride, phenobarbital, and their association on the developmental rate, larval and pupal survivorship, and the interval of emergence of adults of Chrysomya albiceps (Wiedemann), Chrysomya megacephala (Fabricius), and Chrysomya putoria (Wiedemann) (Diptera: Calliphoridae). Considering the therapeutic dose (TD) of methylphenidate hydrochloride (0.29 mg/Kg), the concentrations tested were 10× TD, 50× TD, and 100× TD. For phenobarbital, the concentrations used were 1× TD (=150 mg/Kg), 3.3× TD, and 6.7× TD. For the association of the drugs, the combinations used were 10× TD-methylphenidate hydrochloride plus 1× TD-phenobarbital, 50× TD-methylphenidate hydrochloride plus 3.3× TD-phenobarbital, and 100× TD-methylphenidate hydrochloride plus 6.7× TD-phenobarbital. The control group, without addition of drug, was maintained under the same conditions of temperature (25 ± 1 °C), humidity (70 ± 10%), and photoperiod (12 h). Specimens of each group were weighed every 12 h until pupariation. The developmental rate of the three Chrysomya species immatures was monitored. For C. albiceps the developmental time was delayed in 24 h for methylphenidate hydrochloride group and in 12 h for the phenobarbital and the drugs association groups. The effect was observed only at specific ages for C. megacephala, without altering the developmental time. For C. putoria, the developmental time was delayed in 12 h for methylphenidate hydrochloride group and in 24 h for the phenobarbital and the drugs association groups. The emergence interval was similar among all experimental groups, but larval and pupal viabilities were affected in different ways.

  16. Age estimation by dentin translucency measurement using digital method: An institutional study

    PubMed Central

    Gupta, Shalini; Chandra, Akhilesh; Agnihotri, Archana; Gupta, Om Prakash; Maurya, Niharika

    2017-01-01

    Aims: The aims of the present study were to measure translucency on sectioned teeth using available computer hardware and software, to correlate dimensions of root dentin translucency with age, and to assess whether translucency is reliable for age estimation. Materials and Methods: A pilot study was done on 62 freshly extracted single-rooted permanent teeth from 62 different individuals (35 males and 27 females) and their 250 μm thick sections were prepared by micromotor, carborundum disks, and Arkansas stone. Each tooth section was scanned and the images were opened in the Adobe Photoshop software. Measurement of root dentin translucency (TD length) was done on the scanned image by placing two guides (A and B) along the x-axis of ABFO NO. 2 scale. Unpaired t-test, regression analysis, and Pearson correlation coefficient were used as statistical tools. Results: A linear relationship was observed between TD length and age in the regression analysis. The Pearson correlation analysis showed that there was positive correlation (r = 0.52, P = 0.0001) between TD length and age. However, no significant (P > 0.05) difference was observed in the TD length between male (8.44 ± 2.92 mm) and female (7.80 ± 2.79 mm) samples. Conclusion: Translucency of the root dentin increases with age and it can be used as a reliable parameter for the age estimation. The method used here to digitally select and measure translucent root dentin is more refined, better correlated to age, and produce superior age estimation. PMID:28584476

  17. Contrast in Terahertz Images of Archival Documents—Part I: Influence of the Optical Parameters from the Ink and Support

    NASA Astrophysics Data System (ADS)

    Bardon, Tiphaine; May, Robert K.; Jackson, J. Bianca; Beentjes, Gabriëlle; de Bruin, Gerrit; Taday, Philip F.; Strlič, Matija

    2017-04-01

    This study aims to objectively inform curators when terahertz time-domain (TD) imaging set in reflection mode is likely to give well-contrasted images of inscriptions in a complex archival document and is a useful non-invasive alternative to current digitisation processes. To this end, the dispersive refractive indices and absorption coefficients from various archival materials are assessed and their influence on contrast in terahertz images from historical documents is explored. Sepia ink and inks produced with bistre or verdigris mixed with a solution of Arabic gum or rabbit skin glue are unlikely to lead to well-contrasted images. However, dispersions of bone black, ivory black, iron gall ink, malachite, lapis lazuli, minium and vermilion are likely to lead to well-contrasted images. Inscriptions written with lamp black, carbon black and graphite give the best imaging results. The characteristic spectral signatures from iron gall ink, minium and vermilion pellets between 5 and 100 cm-1 relate to a ringing effect at late collection times in TD waveforms transmitted through these pellets. The same ringing effect can be probed in waveforms reflected from iron gall, minium and vermilion ink deposits at the surface of a document. Since TD waveforms collected for each scanning pixel can be Fourier-transformed into spectral information, terahertz TD imaging in reflection mode can serve as a hyperspectral imaging tool. However, chemical recognition and mapping of the ink is currently limited by the fact that the morphology of the document influences more the terahertz spectral response of the document than the resonant behaviour of the ink.

  18. New approach to resolve the humidity problem in VOC determination in outdoor air samples using solid adsorbent tubes followed by TD-GC-MS.

    PubMed

    Maceira, Alba; Vallecillos, Laura; Borrull, Francesc; Marcé, Rosa Maria

    2017-12-01

    This study describes the humidity effect in the sampling process by adsorbent tubes followed by thermal desorption and gas chromatography-mass spectrometry (TD-GC-MS) for the determination of volatile organic compounds (VOCs) in air samples and evaluates possible solutions to this problem. Two multi-sorbent bed tubes, Tenax TA/Carbograph 1TD and Carbotrap B/Carbopack X/Carboxen 569, were tested in order to evaluate their behaviour in the presence of environmental humidity. Humidity problems were demonstrated with carbon-based tubes, while Tenax-based tubes did not display any influence. Silica gel, a molecular sieve and CaCl 2 were tried out as materials for drying tube to remove air humidity, placed prior to the sampling tube to prevent water from entering. The pre-tubes filled with 0.5g of CaCl 2 showed the best results with respect to their blanks, the analytes recoveries and their ability to remove ambient humidity. To avoid the possible agglomeration of CaCl 2 during the sampling process in high relative humidity atmospheres, 0.1g of diatomaceous earth were mixed with the desiccant agent. The applicability of the CaCl 2 pre-tube as drying agent prior to Carbotrap B/Carbopack X/Carboxen 569 tubes was tested in urban and industrial locations with samplings of air at high relative humidity. In addition, the results were compared with those obtained using Tenax TA/Carbograph 1TD tubes. Copyright © 2017 Elsevier B.V. All rights reserved.

  19. Thyroid Function in Women after Multimodal Treatment for Breast Cancer Stage II/III: Comparison With Controls From a Population Sample

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Reinertsen, Kristin Valborg, E-mail: kvr@radiumhospitalet.n; Faculty Division the Norwegian Radium Hospital, University of Oslo, 0316 Oslo; Cancer Center, Ulleval University Hospital, Oslo

    Purpose: A possible association between thyroid diseases (TD) and breast cancer (BC) has been debated. We examined prevalence and development of TD in women after multimodal treatment for Stage II/III BC compared with women from a general population. Secondarily, we explored the impact of two different radiotherapy (RT) techniques (standardized field arrangements vs. computed tomography [CT]-based dose planning) on TD in BC patients examined 35-120 months after primary BC treatment. Methods and Materials: A total of 403 BC patients completed a questionnaire about TD and had blood samples taken for analyses of thyroid function. All had undergone postoperative RT withmore » or without (2%) adjuvant systemic treatment. The results in the BC patients were compared with a cancer-free, age-matched control group from a general population (CGr). Results: There was higher prevalence of self-reported hypothyroidism in the BC patients as compared with the CGr (18% vs. 6%, p < 0.001). The raised prevalence was predominantly due to a substantial increase in the development of hypothyroidism after BC diagnosis, whereas the prevalence of hypothyroidism before BC diagnosis was similar to that observed in the CGr. Patients treated with CT-based RT showed a trend for increased post-BC development of hypothyroidism as compared with those treated with standardized field arrangements (p = 0.08). Conclusions: Hypothyroidism is significantly increased in women after multimodal treatment for Stage II/III BC. Radiation to the thyroid gland may be a contributing factor. BC patients should be routinely screened for hypothyroidism.« less

  20. Antioxidant activity and phytochemical constituent of two plants used to manage foot and mouth disease in the Far North Region of Cameroon

    PubMed Central

    Vougat, Ronald Romuald Bebey Ngom; Foyet, Harquin Simplice; Ziebe, Roland; Garabed, Rebecca B.

    2015-01-01

    Aim: Plants used in the Far North Region of Cameroon by livestock farmers to manage foot and mouth disease (FMD) in cattle and the phytochemical composition and antioxidant potentials of two of them (Boscia senegalensis [BS] and Tapinanthus dodoneifolius [TD]) were investigated in this study. Materials and Methods: Ethno veterinary data were collected from 325 livestock farmers using semi-structured interviews from September 2011 to April 2012. The 2,2-diphenyl-picrylhydrazyl radical scavenging activity and total phenolic content (TPC) were first performed with five different solvents to choose the best extract of each plant based on these two factors. To achieve our aim, the ferric iron reducing activity, hydroxyl radical scavenging activity (HRSA), free radical scavenging activity (FRSA), vitamin E and iron content were analyzed on extracts selected using current techniques. Results: The results showed that 12 plants of 8 different families are regularly used by farmers to manage FMD. It also demonstrated that acetone extract of TD and methanolic extract of BS are the extracts which showed the best total antioxidant activity (AA) and the best TPC. In general, TD show the best AA during the HRSA and FRSA analysis compared with BS. Similarly, TD content more phenolic compounds and tannins than BS. Both plants contain proteins, saponins, tannins, phenols, alkaloid, and polyphenols which are known to have many biological activities. Conclusion: These results support the AA of both plants and can justify their use by herders to treat FMD which is often followed by many secondary diseases. PMID:26401383

  1. Valbenazine for the treatment of tardive dyskinesia.

    PubMed

    Seeberger, Lauren C; Hauser, Robert A

    2017-08-01

    Tardive dyskinesia (TD) is a hyperkinetic movement disorder that may result from treatment with antipsychotics or other dopamine receptor blocking agents. Underlying pathophysiology is incompletely understood but since the 1970s dopamine depleting agents have been used to reduce involuntary movements. The search for safe, effective treatments for TD is ongoing. Valbenazine, a novel VMAT2 inhibitor, has recently been FDA approved for treatment of TD. Areas covered: An overview of TD, unmet medical needs and current treatment guidelines are presented. The background, chemistry and clinical development of valbenazine to treat TD is detailed. A competitive market is developing as the treatment gap is identified and potential therapies are discussed in context of a broader market overview. Expert opinion: Antipsychotic use is growing among adults and children in the U.S. Consequently, prevalence of TD is expected to rise. Cessation of antipsychotics is often not possible as the psychiatric condition may deteriorate. Increasing doses of an antipsychotic to suppress involuntary movements is not sustainable long term as underlying TD worsens and movements typically recur. There were no FDA approved treatments for TD. The approval of valbenazine to treat TD is a critical step in addressing this gap in neurologic care.

  2. RNA-Binding Protein L1TD1 Interacts with LIN28 via RNA and is Required for Human Embryonic Stem Cell Self-Renewal and Cancer Cell Proliferation

    PubMed Central

    Närvä, Elisa; Rahkonen, Nelly; Emani, Maheswara Reddy; Lund, Riikka; Pursiheimo, Huha-Pekka; Nästi, Juuso; Autio, Reija; Rasool, Omid; Denessiouk, Konstantin; Lähdesmäki, Harri; Rao, Anjana; Lahesmaa, Ritta

    2012-01-01

    Human embryonic stem cells (hESC) have a unique capacity to self-renew and differentiate into all the cell types found in human body. Although the transcriptional regulators of pluripotency are well studied, the role of cytoplasmic regulators is still poorly characterized. Here, we report a new stem cell-specific RNA-binding protein L1TD1 (ECAT11, FLJ10884) required for hESC self-renewal and cancer cell proliferation. Depletion of L1TD1 results in immediate downregulation of OCT4 and NANOG. Furthermore, we demonstrate that OCT4, SOX2, and NANOG all bind to the promoter of L1TD1. Moreover, L1TD1 is highly expressed in seminomas, and depletion of L1TD1 in these cancer cells influences self-renewal and proliferation. We show that L1TD1 colocalizes and interacts with LIN28 via RNA and directly with RNA helicase A (RHA). LIN28 has been reported to regulate translation of OCT4 in complex with RHA. Thus, we hypothesize that L1TD1 is part of the L1TD1-RHA-LIN28 complex that could influence levels of OCT4. Our results strongly suggest that L1TD1 has an important role in the regulation of stemness. PMID:22162396

  3. Impact of tire debris on in vitro and in vivo systems

    PubMed Central

    Gualtieri, Maurizio; Andrioletti, Manuela; Mantecca, Paride; Vismara, Claudio; Camatini, Marina

    2005-01-01

    Background It is estimated that over 80% of respirable particulate matter (PM10) in cities comes from road transport and that tire and brake wear are responsible for the 3–7% emission of it. Data on the indicators of environmental impact of tire debris (TD), originated from the tire abrasion on roads, are extremely scarce, even though TD contains chemicals (zinc and organic compounds) which can be released in the environment. Methods TD particle morphology was analysed with SEM, TEM and FIB instruments. TD eluates and TD organic extracts were tested at dilution series on human cell lines and Xenopus laevis embryos. 50 and 100 g/L TD were used for the eluates obtained after 24 h at pH 3 and the quantity of zinc present was measured with a ICP-AES. Eluates diluted to 1%, 10%, 50% in culture media and undiluted were used on X. laevis embryos in the FETAX test. HepG2 cells were exposed for 24 h to 0.05 – 50 μg/ml of zinc salt while A549 cells were exposed for 24, 48 and 72 h to 10, 50, 60, or 75 μg/ml of TD extract. X. laevis embryos were exposed to 50, 80, 100, or 120 μg/ml TD extract. Results The solution of undiluted 50 g/L TD produced 80.2% mortality (p < 0.01) in X. laevis embryos and this toxic effect was three times greater than that produced by 100 g/L TD. Zn accumulation in HepG2 cells was evident after 4 h exposure. A549 cells exposed to TD organic extract for 72 h presented a modified morphology, a decrease in cell proliferation and an increase in DNA damage as shown by comet assay. The dose 80 μg/ml of TD extract produced 14.6% mortality in X. laevis embryos and 15.9% mortality at 120 μg/ml. Treatment with 80, 100, or 120 μg/ml TD organic extract increased from 14.8% to 37.8% malformed larvae percentages compared to 5.6% in the control. Conclusion Since the amount of Zn leached from TD is related to pH, aggregation of particles and elution process, the quantity of TD present in the environment has to be taken into account. Moreover the atmospheric conditions, which may deeply influence the particle properties, have to be considered. The TD organic fraction was toxic for cells and organisms. Thus, because of its chemical components, TD may have a potential environmental impact and has to be further investigated. PMID:15813962

  4. Characteristics of uranium carbonitride microparticles synthesized using different reaction conditions

    NASA Astrophysics Data System (ADS)

    Silva, Chinthaka M.; Lindemer, Terrence B.; Voit, Stewart R.; Hunt, Rodney D.; Besmann, Theodore M.; Terrani, Kurt A.; Snead, Lance L.

    2014-11-01

    Three sets of experimental conditions were tested to synthesize uranium carbonitride (UC1-xNx) kernels from gel-derived urania-carbon microspheres. Primarily, three sequences of gases were used, N2 to N2-4%H2 to Ar, Ar to N2 to Ar, and Ar-4%H2 to N2-4%H2 to Ar-4%H2. Physical and chemical characteristics such as geometrical density, phase purity, and chemical compositions of the synthesized UC1-xNx were measured. Single-phase kernels were commonly obtained with densities generally ranging from 85% to 93% TD and values of x as high as 0.99. In-depth analysis of the microstrutures of UC1-xNx has been carried out and is discussed with the objective of large batch fabrication of high density UC1-xNx kernels.

  5. Travelers' Diarrhea and Other Gastrointestinal Symptoms Among Boston-Area International Travelers

    PubMed Central

    Stoney, Rhett J.; Han, Pauline V.; Barnett, Elizabeth D.; Wilson, Mary E.; Jentes, Emily S.; Benoit, Christine M.; MacLeod, William B.; Hamer, Davidson H.; Chen, Lin H.

    2017-01-01

    This prospective cohort study describes travelers' diarrhea (TD) and non-TD gastrointestinal (GI) symptoms among international travelers from the Boston area, the association of TD with traveler characteristics and dietary practices, use of prescribed antidiarrheal medications, and the impact of TD and non-TD GI symptoms on planned activities during and after travel. We included adults who received a pre-travel consultation at three Boston-area travel clinics and who completed a three-part survey: pre-travel, during travel, and post-travel (2–4 weeks after return). TD was defined as self-reported diarrhea with or without nausea/vomiting, abdominal pain, or fever. Demographic and travel characteristics were evaluated by χ2 test for categorical and Wilcoxon rank-sum test for continuous variables. Analysis of dietary practices used logistic generalized estimating equation models or logistic regression models. Of 628 travelers, 208 (33%) experienced TD and 45 (7%) experienced non-TD GI symptoms. Of 208 with TD, 128 (64%), 71 (36%), and 123 (62%) were prescribed ciprofloxacin, azithromycin, and/or loperamide before travel, respectively. Thirty-nine (36%) of 108 took ciprofloxacin, 20 (38%) of 55 took azithromycin, and 28 (28%) of 99 took loperamide during travel. Of 172 with TD during travel, 24% stopped planned activities, and 2% were hospitalized. Of 31 with non-TD GI symptoms during travel, six (13%) stopped planned activities. International travelers continue to experience diarrhea and other GI symptoms, resulting in disruption of planned activities and healthcare visits for some. Although these illnesses resulted in interruption of travel plans, a relatively small proportion took prescribed antibiotics. PMID:28719282

  6. Travelers' Diarrhea and Other Gastrointestinal Symptoms Among Boston-Area International Travelers.

    PubMed

    Stoney, Rhett J; Han, Pauline V; Barnett, Elizabeth D; Wilson, Mary E; Jentes, Emily S; Benoit, Christine M; MacLeod, William B; Hamer, Davidson H; Chen, Lin H

    2017-06-01

    AbstractThis prospective cohort study describes travelers' diarrhea (TD) and non-TD gastrointestinal (GI) symptoms among international travelers from the Boston area, the association of TD with traveler characteristics and dietary practices, use of prescribed antidiarrheal medications, and the impact of TD and non-TD GI symptoms on planned activities during and after travel. We included adults who received a pre-travel consultation at three Boston-area travel clinics and who completed a three-part survey: pre-travel, during travel, and post-travel (2-4 weeks after return). TD was defined as self-reported diarrhea with or without nausea/vomiting, abdominal pain, or fever. Demographic and travel characteristics were evaluated by χ 2 test for categorical and Wilcoxon rank-sum test for continuous variables. Analysis of dietary practices used logistic generalized estimating equation models or logistic regression models. Of 628 travelers, 208 (33%) experienced TD and 45 (7%) experienced non-TD GI symptoms. Of 208 with TD, 128 (64%), 71 (36%), and 123 (62%) were prescribed ciprofloxacin, azithromycin, and/or loperamide before travel, respectively. Thirty-nine (36%) of 108 took ciprofloxacin, 20 (38%) of 55 took azithromycin, and 28 (28%) of 99 took loperamide during travel. Of 172 with TD during travel, 24% stopped planned activities, and 2% were hospitalized. Of 31 with non-TD GI symptoms during travel, six (13%) stopped planned activities. International travelers continue to experience diarrhea and other GI symptoms, resulting in disruption of planned activities and healthcare visits for some. Although these illnesses resulted in interruption of travel plans, a relatively small proportion took prescribed antibiotics.

  7. --No Title--

    Science.gov Websites

    { clear:both; } .hidden { display:none; } #results td.highlight, #pcd td.highlight { background-color:#eee ; } #results tr.bld, #pcd tr.bld { font-weight:bold; } #results td.note, #pcd td.note { font-size:11px; color ; color:#fff; text-decoration:none; padding:7px 20px; } #topnav a { position:relative; display:block

  8. Synthesis, crystal structure, vibrational spectroscopy, optical properties and theoretical studies of a new organic-inorganic hybrid material: [((CH3)2NH2)(+)]6·[(BiBr6)(3-)]2.

    PubMed

    Ben Ahmed, A; Feki, H; Abid, Y

    2014-12-10

    A new organic-inorganic hybrid material, [((CH3)2NH2)(+)]6·[(BiBr6)(3-)]2, has been synthesized and characterized by X-ray diffraction, FT-IR, Raman spectroscopy and UV-Visible absorption. The studied compound crystallizes in the triclinic system, space group P1¯ with the following parameters: a=8.4749(6)(Å), b=17.1392(12)(Å), c=17.1392(12)(Å), α=117.339(0)°, β=99.487(0)°, γ=99.487(0)° and Z=2. The crystal lattice is composed of a two discrete (BiBr6)(3-) anions surrounded by six ((CH3)2NH2)(+) cations. Complex hydrogen bonding interactions between (BiBr6)(3-) and organic cations from a three-dimensional network. Theoretical calculations were performed using density functional theory (DFT) for studying the molecular structure, vibrational spectra and optical properties of the investigated molecule in the ground state. The full geometry optimization of designed system is performed using DFT method at B3LYP/LanL2DZ level of theory using the Gaussian03. The optimized geometrical parameters obtained by DFT calculations are in good agreement with single crystal XRD data. The vibrational spectral data obtained from FT-IR and Raman spectra are assigned based on the results of the theoretical calculations. The energy and oscillator strength calculated by Time-Dependent Density Functional Theory (TD-DFT) results complements with the experimental findings. The simulated spectra satisfactorily coincide with the experimental UV-Visible spectrum. The results show good consistent with the experiment and confirm the contribution of metal orbital to the HOMO-LUMO boundary. Copyright © 2014 Elsevier B.V. All rights reserved.

  9. Dissolution behavior of MgO based inert matrix fuel for the transmutation of minor actinides

    NASA Astrophysics Data System (ADS)

    Mühr-Ebert, E. L.; Lichte, E.; Bukaemskiy, A.; Finkeldei, S.; Klinkenberg, M.; Brandt, F.; Bosbach, D.; Modolo, G.

    2018-07-01

    This study explores the dissolution properties of magnesia-based inert matrix nuclear fuel (IMF) containing transuranium elements (TRU). Pure MgO pellets as well as MgO pellets containing CeO2, as surrogate for TRU oxides, and are considered as model systems for genuine magnesia based inert matrix fuel were fabricated. The aim of this study is to identify conditions at which the matrix material can be selectively dissolved during the head-end reprocessing step, allowing a separation of MgO from the actinides, whereas the actinides remain undissolved. The dissolution behavior was studied in macroscopic batch experiments as a function of nitric acid concentration, dissolution medium volume, temperature, stirring velocity, and pellet density (85, 90, 96, and 99%TD). To mimic pellets with various burn-ups the density of the here fabricated pellets was varied. MgO is soluble even under mild conditions (RT, 2.5 mol/L HNO3). The dissolution rates of MgO at different acid concentrations are rather similar, whereas the dissolution rate is strongly dependent on the temperature. Via a microscopic approach, a model was developed to describe the evolution of the pellet surface area during dissolution and determine a surface normalized dissolution rate. Moreover, dissolution rates of the inert matrix fuel containing CeO2 were determined as a function of the acid concentration and temperature. During the dissolution of MgO/CeO2 pellets the MgO dissolves completely, while CeO2 (>99%) remains undissolved. This study intends to provide a profound understanding of the chemical performance of magnesia based IMF containing fissile material. The feasibility of the dissolution of magnesia based IMF with nitric acid is discussed.

  10. See Also:physica status solidi (a)physica status solidi (c)Copyright © 2004 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

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  1. 75 FR 47893 - Proposed Collection; Comment Request for REG-111583-07, (T.D. 9405) (Final)

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-08-09

    ...-111583-07, (T.D. 9405) (Final) AGENCY: Internal Revenue Service (IRS), Treasury. ACTION: Notice and... comments concerning temporary and final regulations (REG-111583-07) (T.D. 9405), Employment Tax Adjustments... Adjustments. OMB Number: 1545-2097. Form Number: REG-111583-07 (T.D. 9405) (final). Abstract: This document...

  2. Management of the Returning Traveler with Diarrhea

    PubMed Central

    2009-01-01

    Abstract: Traveler's diarrhea (TD) strikes 20—60% of travelers visiting developing countries. It occurs shortly after the return and can be distinguished into two categories: acute and persistent TD. Acute TD, mostly caused by bacterial and viral pathogens, is usually mild and self-limited, and deserves empirical symptomatic and/or antibiotic therapy in selected cases. Fluoroquinolones are progressively superseded in this indication by azithromycin, a well tolerated macrolide active against most bacteria responsible for TD, including the quinolone-resistant species of Campylobacter jejuni that are now pervasive, especially in Southeast Asia and India. Persistent TD in the returning traveler is much rarer than its acute counterpart and may be associated with three types of causes. Persistent infections, among which Giardia and possibly Entamoeba predominate, account for a significant proportion of cases. Postinfectious processes represent a second cause and comprise temporary lactose malabsorption and postinfectious irritable bowel syndrome, now considered a major cause of persistent TD. Finally, apparently unrelated chronic diseases causing diarrhea are occasionally unmasked by TD and represent a third type of persistent TD, among which the well established case of incident inflammatory bowel disease poses intriguing pathogenesis questions. This review discusses recent advances in the field and provides practical recommendations for the management of TD in adult, immunocompetent returning travelers. PMID:21180583

  3. Management of the returning traveler with diarrhea.

    PubMed

    de Saussure, Philippe P H

    2009-11-01

    Traveler's diarrhea (TD) strikes 20-60% of travelers visiting developing countries. It occurs shortly after the return and can be distinguished into two categories: acute and persistent TD. Acute TD, mostly caused by bacterial and viral pathogens, is usually mild and self-limited, and deserves empirical symptomatic and/or antibiotic therapy in selected cases. Fluoroquinolones are progressively superseded in this indication by azithromycin, a well tolerated macrolide active against most bacteria responsible for TD, including the quinolone-resistant species of Campylobacter jejuni that are now pervasive, especially in Southeast Asia and India. Persistent TD in the returning traveler is much rarer than its acute counterpart and may be associated with three types of causes. Persistent infections, among which Giardia and possibly Entamoeba predominate, account for a significant proportion of cases. Postinfectious processes represent a second cause and comprise temporary lactose malabsorption and postinfectious irritable bowel syndrome, now considered a major cause of persistent TD. Finally, apparently unrelated chronic diseases causing diarrhea are occasionally unmasked by TD and represent a third type of persistent TD, among which the well established case of incident inflammatory bowel disease poses intriguing pathogenesis questions. This review discusses recent advances in the field and provides practical recommendations for the management of TD in adult, immunocompetent returning travelers.

  4. Beltless translocation domain of botulinum neurotoxin A embodies a minimum ion-conductive channel.

    PubMed

    Fischer, Audrey; Sambashivan, Shilpa; Brunger, Axel T; Montal, Mauricio

    2012-01-13

    Botulinum neurotoxin, the causative agent of the paralytic disease botulism, is an endopeptidase composed of a catalytic domain (or light chain (LC)) and a heavy chain (HC) encompassing the translocation domain (TD) and receptor-binding domain. Upon receptor-mediated endocytosis, the LC and TD are proposed to undergo conformational changes in the acidic endocytic environment resulting in the formation of an LC protein-conducting TD channel. The mechanism of channel formation and the conformational changes in the toxin upon acidification are important but less well understood aspects of botulinum neurotoxin intoxication. Here, we have identified a minimum channel-forming truncation of the TD, the "beltless" TD, that forms transmembrane channels with ion conduction properties similar to those of the full-length TD. At variance with the holotoxin and the HC, channel formation for both the TD and the beltless TD occurs independent of a transmembrane pH gradient. Furthermore, acidification in solution induces moderate secondary structure changes. The subtle nature of the conformational changes evoked by acidification on the TD suggests that, in the context of the holotoxin, larger structural rearrangements and LC unfolding occur preceding or concurrent to channel formation. This notion is consistent with the hypothesis that although each domain of the holotoxin functions individually, each domain serves as a chaperone for the others.

  5. Treponema denticola chymotrypsin-like proteinase is present in early-stage mobile tongue squamous cell carcinoma and related to the clinicopathological features.

    PubMed

    Listyarifah, Dyah; Nieminen, Mikko T; Mäkinen, Laura K; Haglund, Caj; Grenier, Daniel; Häyry, Valtteri; Nordström, Dan; Hernandez, Marcela; Yucel-Lindberg, Tülay; Tervahartiala, Taina; Ainola, Mari; Sorsa, Timo; Hagström, Jaana

    2018-05-10

    Certain periodontopathogenic bacteria have been linked to cancers. Treponema denticola (Td) is associated with severe periodontitis. Chymotrypsin-like proteinase (CTLP), a major virulence factor of Td, can degrade various host proteins and peptides, and modulate inflammatory responses. However the role of Td in the tongue carcinogenesis remains unknown. This study aimed to investigate the presence of Td-CTLP in early-stage mobile tongue squamous cell carcinoma (MTSCC) and its relation to clinical and pathological characteristics. The immunopositivity of Td-CTLP was assessed in samples obtained from 60 MTSCC patients and associated with their clinicopathological data. Additionally, Td-CTLP expression was compared with immunoexpression of matrix metalloproteinases (MMP-8 and -9), toll-like receptors (TLR-2, -4, -7 and -9), c-Myc, Ki-67, Bmi-1, and Snail. Td-CTLP was present in 95% of MTSCC tumours of which many (40.4%) showed high immunopositivity. Td-CTLP positivity was significantly associated with invasion depth, tumour diameter, and the expression of TLR-7, TLR-9, and c-Myc. High Td-CTLP immunopositivity in patients under the age of 60 predicted early relapse. Our data indicate that Td and its CTLP are present in early-stage MTSCC carcinoma and may contribute to carcinogenesis, and therefore provide novel perspectives into intervention and therapeutic measures of MTSCC. This article is protected by copyright. All rights reserved. This article is protected by copyright. All rights reserved.

  6. Positive Selection and Multiple Losses of the LINE-1-Derived L1TD1 Gene in Mammals Suggest a Dual Role in Genome Defense and Pluripotency

    PubMed Central

    Yang, Lei; Neme, Rafik; Wichman, Holly A.; Malik, Harmit S.

    2014-01-01

    Mammalian genomes comprise many active and fossilized retroelements. The obligate requirement for retroelement integration affords host genomes an opportunity to ‘domesticate’ retroelement genes for their own purpose, leading to important innovations in genome defense and placentation. While many such exaptations involve retroviruses, the L1TD1 gene is the only known domesticated gene whose protein-coding sequence is almost entirely derived from a LINE-1 (L1) retroelement. Human L1TD1 has been shown to play an important role in pluripotency maintenance. To investigate how this role was acquired, we traced the origin and evolution of L1TD1. We find that L1TD1 originated in the common ancestor of eutherian mammals, but was lost or pseudogenized multiple times during mammalian evolution. We also find that L1TD1 has evolved under positive selection during primate and mouse evolution, and that one prosimian L1TD1 has ‘replenished’ itself with a more recent L1 ORF1 from the prosimian genome. These data suggest that L1TD1 has been recurrently selected for functional novelty, perhaps for a role in genome defense. L1TD1 loss is associated with L1 extinction in several megabat lineages, but not in sigmodontine rodents. We hypothesize that L1TD1 could have originally evolved for genome defense against L1 elements. Later, L1TD1 may have become incorporated into pluripotency maintenance in some lineages. Our study highlights the role of retroelement gene domestication in fundamental aspects of mammalian biology, and that such domesticated genes can adopt different functions in different lineages. PMID:25211013

  7. Application of Hermitian time-dependent coupled-cluster response Ansätze of second order to excitation energies and frequency-dependent dipole polarizabilities

    NASA Astrophysics Data System (ADS)

    Wälz, Gero; Kats, Daniel; Usvyat, Denis; Korona, Tatiana; Schütz, Martin

    2012-11-01

    Linear-response methods, based on the time-dependent variational coupled-cluster or the unitary coupled-cluster model, and truncated at the second order according to the Møller-Plesset partitioning, i.e., the TD-VCC[2] and TD-UCC[2] linear-response methods, are presented and compared. For both of these methods a Hermitian eigenvalue problem has to be solved to obtain excitation energies and state eigenvectors. The excitation energies thus are guaranteed always to be real valued, and the eigenvectors are mutually orthogonal, in contrast to response theories based on “traditional” coupled-cluster models. It turned out that the TD-UCC[2] working equations for excitation energies and polarizabilities are equivalent to those of the second-order algebraic diagrammatic construction scheme ADC(2). Numerical tests are carried out by calculating TD-VCC[2] and TD-UCC[2] excitation energies and frequency-dependent dipole polarizabilities for several test systems and by comparing them to the corresponding values obtained from other second- and higher-order methods. It turns out that the TD-VCC[2] polarizabilities in the frequency regions away from the poles are of a similar accuracy as for other second-order methods, as expected from the perturbative analysis of the TD-VCC[2] polarizability expression. On the other hand, the TD-VCC[2] excitation energies are systematically too low relative to other second-order methods (including TD-UCC[2]). On the basis of these results and an analysis presented in this work, we conjecture that the perturbative expansion of the Jacobian converges more slowly for the TD-VCC formalism than for TD-UCC or for response theories based on traditional coupled-cluster models.

  8. The electro-mechanical window in anaesthetized guinea pigs: a new marker in screening for Torsade de Pointes risk

    PubMed Central

    Guns, P-J; Johnson, DM; Van Op den bosch, J; Weltens, E; Lissens, J

    2012-01-01

    BACKGROUND AND PURPOSE QT prolongation is commonly used as a surrogate marker for Torsade de Pointes (TdP) risk of non-cardiovascular drugs. However, use of this indirect marker often leads to misinterpretation of the realistic TdP risk, as tested compounds may cause QT prolongation without evoking TdP in humans. A negative electro-mechanical (E-M) window has recently been proposed as an alternative risk marker for TdP in a canine LQT1 model. Here, we evaluated the E-M window in anaesthetized guinea pigs as a screening marker for TdP in humans. EXPERIMENTAL APPROACH The effects of various reference drugs and changes in body temperature on the E-M window were assessed in instrumented guinea pigs. The E-M window was defined as the delay between the duration of the electrical (QT interval) and mechanical (QLVPend) systole. KEY RESULTS Drugs with known TdP liability (quinidine, haloperidol, domperidone, terfenadine, thioridazine and dofetilide), but not those with no TdP risk in humans (salbutamol and diltiazem) consistently decreased the E-M window. Interestingly, drugs with known clinical QT prolongation, but with low risk for TdP (amiodarone, moxifloxacin and ciprofloxacin) did not decrease the E-M window. Furthermore, the E-M window was minimally affected by changes in heart rate or body temperature. CONCLUSIONS AND IMPLICATIONS A decreased E-M window was consistently observed with drugs already known to have high TdP risk, but not with drugs with low or no TdP risk. These results suggest that the E-M window in anaesthetized guinea pigs is a risk marker for TdP in humans. PMID:22122450

  9. Determinants of torsades de pointes in older patients with drug-associated long QT syndrome: a case-control study.

    PubMed

    Goutelle, Sylvain; Sidolle, Elodie; Ducher, Michel; Caron, Jacques; Timour, Quadiri; Nony, Patrice; Gouraud, Aurore

    2014-08-01

    Many elderly patients are routinely exposed to drugs that may prolong the cardiac QT interval and cause Torsades de pointes (TdP). However, predictors of TdP in patients with drug-associated long QT syndrome (LQTS) are not fully understood, especially in the geriatric population. The objective of this study was to identify risk factors of TdP in elderly patients with drug-associated LQTS. In this retrospective, case-control study, documented reports of drug-associated LQTS plus TdP (n = 125) and LQTS without TdP (n = 81) in patients ≥65 years of age were retrieved from the French Pharmacovigilance Database over a 10-year period. Available clinical, biological, and drug therapy data were compared in the two groups and logistic regression was performed to identify significant predictors of TdP. The uncorrected QT interval was significantly longer in patients with TdP than in patients without TdP (577 ± 79 vs. 519 ± 68 ms; p = 0.0001). The number of drugs with a known risk of TdP administered to each patient was not a predictor of arrhythmia, nor was female gender. Logistic regression analysis identified the uncorrected QT interval as the only significant predictor of TdP. The receiver operating characteristic curve analysis was characterized by an area under the curve of 0.77 (95 % confidence interval 0.64-0.88) and a QT cutoff of 550 ms. The uncorrected QT interval was significantly associated with the probability of TdP in elderly patients with acquired, drug-associated LQTS.

  10. Constitutive expression of tdTomato protein as a cytotoxicity and proliferation marker for space radiation biology

    NASA Astrophysics Data System (ADS)

    Chishti, Arif A.; Hellweg, Christine E.; Berger, Thomas; Baumstark-Khan, Christa; Feles, Sebastian; Kätzel, Thorben; Reitz, Günther

    2015-01-01

    The radiation risk assessment for long-term space missions requires knowledge on the biological effectiveness of different space radiation components, e.g. heavy ions, on the interaction of radiation and other space environmental factors such as microgravity, and on the physical and biological dose distribution in the human body. Space experiments and ground-based experiments at heavy ion accelerators require fast and reliable test systems with an easy readout for different endpoints. In order to determine the effect of different radiation qualities on cellular proliferation and the biological depth dose distribution after heavy ion exposure, a stable human cell line expressing a novel fluorescent protein was established and characterized. tdTomato, a red fluorescent protein of the new generation with fast maturation and high fluorescence intensity, was selected as reporter of cell proliferation. Human embryonic kidney (HEK/293) cells were stably transfected with a plasmid encoding tdTomato under the control of the constitutively active cytomegalovirus (CMV) promoter (ptdTomato-N1). The stably transfected cell line was named HEK-ptdTomato-N1 8. This cytotoxicity biosensor was tested by ionizing radiation (X-rays and accelerated heavy ions) exposure. As biological endpoints, the proliferation kinetics and the cell density reached 100 h after irradiation reflected by constitutive expression of the tdTomato were investigated. Both were reduced dose-dependently after radiation exposure. Finally, the cell line was used for biological weighting of heavy ions of different linear energy transfer (LET) as space-relevant radiation quality. The relative biological effectiveness of accelerated heavy ions in reducing cellular proliferation peaked at an LET of 91 keV/μm. The results of this study demonstrate that the HEK-ptdTomato-N1 reporter cell line can be used as a fast and reliable biosensor system for detection of cytotoxic damage caused by ionizing radiation.

  11. Stereochemical and conformational study on fenoterol by ECD spectroscopy and TD-DFT calculations.

    PubMed

    Tedesco, Daniele; Zanasi, Riccardo; Wainer, Irving W; Bertucci, Carlo

    2014-03-01

    Fenoterol and its derivatives are selective β2-adrenergic receptor (β2-AR) agonists whose stereoselective biological activities have been extensively investigated in the past decade; a complete stereochemical characterization of fenoterol derivatives is therefore crucial for a better understanding of the effects of stereochemistry on β2-AR binding. In the present project, the relationship between chiroptical properties and absolute stereochemistry of the stereoisomers of fenoterol (1) was investigated by experimental ECD spectroscopy and time-dependent density functional theory (TD-DFT). DFT geometry optimizations were carried out at the RI-B97D/TZVP/IEFPCM(MeOH) level and subsequent TD-DFT calculations were performed using the PBE0 hybrid functional. Despite the large pool of equilibrium conformers found for the investigated compounds and the known limitations of the level of theory employed, the computational protocol was able to reproduce the experimental ECD spectra of the stereoisomers of 1. The main contribution to the overall chiroptical properties was found to arise from the absolute configuration of the chiral center in α-position to the resorcinol moiety. Based on this evidence, a thorough conformational analysis was performed on the optimized DFT conformers, which revealed the occurrence of a different equilibrium between conformational patterns for the diastereomers of fenoterol: the (R,R')/(S,S') enantiomeric pair showed a higher population of folded conformations than the (R,S')/(S,R') pair. Copyright © 2013 Elsevier B.V. All rights reserved.

  12. A combined TD-DFT and spectroscopic investigation of the solute-solvent interactions of efavirenz

    NASA Astrophysics Data System (ADS)

    Jordaan, Maryam A.; Singh, Parvesh; Martincigh, Bice S.

    2016-03-01

    Efavirenz, commercially known as Sustiva® or Stocrin®, is a first-line antiretroviral treatment for HIV/AIDS. The clinical efficacy of efavirenz is, however, hindered by its solubility. We sought to investigate the solute-solvent effects of efavirenz by means of a combined qualitative study implementing UV-visible spectrophotometry, 1H NMR spectroscopy and time-dependent density functional theory (TD-DFT) calculations. The UV spectrum displayed two main absorbance maxima, band I and band II at 246-260 and 291-295 nm, respectively. A general bathochromic shift was noticed from the non-polar solvent cyclohexane to the most polar solvent DMSO (≈ 13.69 nm) in band I and a smaller bathochromic (≈ 2.17 nm) and hyperchromic shift was observed in band II. We propose that these observations are due to the role of the amino (NH) and carbonyl (CO) functionalities which induce charge-transfer and intra- and inter-molecular hydrogen bonding. The aromatic and amine protons showed the most deshielded effects in the observed chemical shifts (δ) in the more polar DMSO-d6 solvent relative to CDCl3. The 1H NMR chemical shifts observed are due to the increased delocalization of the lone pair electrons of the amino nitrogen with increased polarity of the more polar DMSO solvent. The theoretical reproduction of the UV and 1H NMR spectra by means of TD-DFT is in good agreement with the experimental results.

  13. Perpetuation of torsade de pointes in heterogeneous hearts: competing foci or re-entry?

    PubMed

    Vandersickel, Nele; de Boer, Teun P; Vos, Marc A; Panfilov, Alexander V

    2016-12-01

    The underlying mechanism of torsade de pointes (TdP) remains of debate: perpetuation may be due to (1) focal activity or (2) re-entrant activity. The onset of TdP correlates with action potential heterogeneities in different regions of the heart. We studied the mechanism of perpetuation of TdP in silico using a 2D model of human cardiac tissue and an anatomically accurate model of the ventricles of the human heart. We found that the mechanism of perpetuation TdP depends on the degree of heterogeneity. If the degree of heterogeneity is large, focal activity alone can sustain a TdP, otherwise re-entrant activity emerges. This result can help to understand the relationship between the mechanisms of TdP and tissue properties and may help in developing new drugs against it. Torsade de pointes (TdP) can be the consequence of cardiac remodelling, drug effects or a combination of both. The mechanism underlying TdP is unclear, and may involve triggered focal activity or re-entry. Recent work by our group has indicated that both cases may exist, i.e. TdPs induced in the chronic atrioventricular block (CAVB) dog model may have a focal origin or are due to re-entry. Also it was found that heterogeneities might play an important role. In the current study we have used computational modelling to further investigate the mechanisms involved in TdP initiation and perpetuation, especially in the CAVB dog model, by the addition of heterogeneities with reduced repolarization reserve in comparison with the surrounding tissue. For this, the TNNP computer model was used for computations. We demonstrated in 2D and 3D simulations that ECGs with the typical TdP morphology can be caused by both multiple competing foci and re-entry circuits as a result of introduction of heterogeneities, depending on whether the heterogeneities have a large or a smaller reduced repolarization reserve in comparison with the surrounding tissue. Large heterogeneities can produce ectopic TdP, while smaller heterogeneities will produce re-entry-type TdP. © 2016 The Authors. The Journal of Physiology © 2016 The Physiological Society.

  14. Summary of the Committee to Advise on Tropical Medicine and Travel (CATMAT) Statement on Travellers’ Diarrhea

    PubMed Central

    Libman, M

    2015-01-01

    Background Most travellers’ diarrhea (TD) infections occur during travel to low- and middle-income countries. Type of travel, duration of stay, age of traveller and presence of certain medical conditions are important factors to consider for risk of TD. The Committee to Advise on Tropical Medicine and Travel (CATMAT) assembled a TD working group to develop recommendations on prevention and treatment of TD in travellers. This document is a summary of the Statement on Travellers’ Diarrhea. Methods Following a systematic review of the literature, recommendations on the prevention and treatment of TD were developed using the Grading of Recommendations Assessment, Development and Evaluation (GRADE) methodology to evaluate data quality, benefits and harms of the intervention, and values and preferences of the traveller. Other recommendations were based on a review of the literature and expert opinion. Recommendations Using the GRADE methodology, CATMAT concluded that oral cholera vaccine should not be routinely recommended to prevent TD in Canadian travellers. This recommendation was based on moderate quality data that showed this vaccine was not effective in preventing TD in travellers compared to placebo. Bismuth subsalicylate (BSS), fluoroquinolones or rifaximin are options for the prevention of TD based on high-quality data for BSS and fluoroquinolones and moderate evidence for rifaximin. For the treatment of TD, loperamide (alone or in combination with antibiotics), fluoroquinolones, azithromycin and rifaximin are all options, with varying degrees of data quality. Based on available evidence and expert opinion, CATMAT recommends handwashing or the use of hand sanitizer, as well as prudent choice and preparation of food and beverages as best practices for preventing diarrhea while travelling. At this time, a recommendation cannot be made for either the use of probiotics and prebiotics to prevent TD or the use of BSS to treat TD due to insufficient available evidence. Conclusion With the exception of BSS for prevention of TD (strong recommendation for use), CATMAT conditionally recommends the use of each of the other GRADE-evaluated preventive and therapeutic products assessed in this Statement. These CATMAT recommendations should be considered as options in the prevention and treatment of TD based on the particular situation of the traveller. PMID:29769922

  15. Different matrix evaluation for the bone regeneration of rats' femours using time domain optical coherence tomography

    NASA Astrophysics Data System (ADS)

    Rusu, Laura-Cristina; Negrutiu, Meda Lavinia; Sinescu, Cosmin; Hoinoiu, Bogdan; Zaharia, Cristian; Ardelean, Lavinia; Duma, Virgil-Florin; Podoleanu, Adrian G.

    2014-01-01

    The osteoconductive materials are important in bone regeneration procedures. Three dimensional (3D) reconstructions were obtained from the analysis. The aim of this study is to investigate the interface between the femur rat bone and the new bone that is obtained using a method of tissue engineering that is based on two artificial matrixes inserted in previously artificially induced defects. For this study, under strict supervision 20 rats were used in conformity with ethical procedures. In all the femurs a round defect was induced by drilling with a 1 mm spherical Co-Cr surgical drill. The matrixes used were IngeniOss (for ten samples) and 4Bone(for the other ten samples). These materials were inserted into the induced defects. The femurs were investigated at 1 month, after the surgical procedures. The interfaces were examined using Time Domain (TD) Optical Coherence Tomography (OCT) combined with Confocal Microscopy (CM). The scanning procedure is similar to that used in any CM, where the fast scanning is en-face (line rate) and the scanning in depth is much slower (at the frame rate). The optical configuration uses two single mode directional couplers with a superluminiscent diode as the source centered at 1300 nm. The results showed open interfaces due to the insufficient healing process, as well as closed interfaces due to a new bone formation inside the defect. The conclusion of this study is that TD-OCT can act as a valuable tool in the investigation of the interface between the old bone and the one that has been newly created due to the osteoinductive process. The TD-OCT has proven a valuable tool for the non-invasive evaluation of the matrix bone interfaces.

  16. Development of Predictive Models of Advanced Propulsion Concepts for Low Cost Space Transportation

    NASA Technical Reports Server (NTRS)

    Morrell, Michael Randy

    2002-01-01

    This final report presents the Graduate Student Research Program (GSRP) work Mr. Morrell was able to complete as a summer intern at NASA MSFS during the summer of 2001, and represents work completed from inception through project termination. The topics include: 1) NASA TD40 Organization; 2) Combustion Physics Lab; 3) Advanced Hydrocarbon Fuels; 4) GSRP Summer Tasks; 5) High Pressure Facility Installation; 6) High Pressure Combustion Issues; 7) High Energy Density Matter (HEDM) Hydrocarbons; and 8) GSRP Summer Intern Summary.

  17. 75 FR 49023 - Proposed Collection; Comment Request for Form TD F 90-22.1

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-08-12

    ... TD F 90-22.1 AGENCY: Internal Revenue Service (IRS), Treasury. ACTION: Notice and request for... Form TD F 90-22.1, Report of Foreign Bank and Financial Accounts. DATES: Written comments should be.... OMB Number: 1545-2038. Form Number: TD F 90-22.1. Abstract: This information is collected because of...

  18. Implantation of Induced Pluripotent Stem Cell-Derived Tracheal Epithelial Cells.

    PubMed

    Ikeda, Masakazu; Imaizumi, Mitsuyoshi; Yoshie, Susumu; Nakamura, Ryosuke; Otsuki, Koshi; Murono, Shigeyuki; Omori, Koichi

    2017-07-01

    Compared with using autologous tissue, the use of artificial materials in the regeneration of tracheal defects is minimally invasive. However, this technique requires early epithelialization on the inner side of the artificial trachea. After differentiation from induced pluripotent stem cells (iPSCs), tracheal epithelial tissues may be used to produce artificial tracheas. Herein, we aimed to demonstrate that after differentiation from fluorescent protein-labeled iPSCs, tracheal epithelial tissues survived in nude rats with tracheal defects. Red fluorescent tdTomato protein was electroporated into mouse iPSCs to produce tdTomato-labeled iPSCs. Embryoid bodies derived from these iPSCs were then cultured in differentiation medium supplemented with growth factors, followed by culture on air-liquid interfaces for further differentiation into tracheal epithelium. The cells were implanted with artificial tracheas into nude rats with tracheal defects on day 26 of cultivation. On day 7 after implantation, the tracheas were exposed and examined histologically. Tracheal epithelial tissue derived from tdTomato-labeled iPSCs survived in the tracheal defects. Moreover, immunochemical analyses showed that differentiated tissues had epithelial structures similar to those of proximal tracheal tissues. After differentiation from iPSCs, tracheal epithelial tissues survived in rat bodies, warranting the use of iPSCs for epithelial regeneration in tracheal defects.

  19. Engineering Halomonas spp. as A Low-Cost Production Host for Production of Bio-surfactant Protein PhaP.

    PubMed

    Lan, Lu-Hong; Zhao, Han; Chen, Jin-Chun; Chen, Guo-Qiang

    2016-12-01

    Halomonas spp. have been studied as a low cost production host for producing bulk materials such as polyhydroxyalkanoates (PHA) bioplastics, since they are able to grow at high pH and high NaCl concentration under unsterile and continuous conditions without microbial contamination. In this paper, Halomonas strain TD is used as a host to produce a protein named PHA phasin or PhaP which has a potential to be developed into a bio-surfactant. Four Halomonas TD expression strains are constructed based on a strong T7-family expression system. Of these, the strain with phaC deletion and chromosomal expression system resulted in the highest production of PhaP in soluble form, reaching 19% of total cellular soluble proteins and with a yield of 1.86 g/L in an open fed-batch fermentation process. A simple "heat lysis and salt precipitation" method is applied to allow rapid PhaP purification from a mixture of cellular proteins with a PhaP recovery rate of 63%. It clearly demonstrated that Halomonas TD could be used for high yield expression of a bio-surfactant protein PhaP for industrial application in an economical way. Copyright © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  20. Measurement of volatile plant compounds in field ambient air by thermal desorption-gas chromatography-mass spectrometry.

    PubMed

    Cai, Xiao-Ming; Xu, Xiu-Xiu; Bian, Lei; Luo, Zong-Xiu; Chen, Zong-Mao

    2015-12-01

    Determination of volatile plant compounds in field ambient air is important to understand chemical communication between plants and insects and will aid the development of semiochemicals from plants for pest control. In this study, a thermal desorption-gas chromatography-mass spectrometry (TD-GC-MS) method was developed to measure ultra-trace levels of volatile plant compounds in field ambient air. The desorption parameters of TD, including sorbent tube material, tube desorption temperature, desorption time, and cold trap temperature, were selected and optimized. In GC-MS analysis, the selected ion monitoring mode was used for enhanced sensitivity and selectivity. This method was sufficiently sensitive to detect part-per-trillion levels of volatile plant compounds in field ambient air. Laboratory and field evaluation revealed that the method presented high precision and accuracy. Field studies indicated that the background odor of tea plantations contained some common volatile plant compounds, such as (Z)-3-hexenol, methyl salicylate, and (E)-ocimene, at concentrations ranging from 1 to 3400 ng m(-3). In addition, the background odor in summer was more abundant in quality and quantity than in autumn. Relative to previous methods, the TD-GC-MS method is more sensitive, permitting accurate qualitative and quantitative measurements of volatile plant compounds in field ambient air.

  1. Effects of Small Electrostatic Fields on the Ionospheric Density Profile

    NASA Astrophysics Data System (ADS)

    Salem, M. A.; Liu, N.; Rassoul, H.

    2014-12-01

    It is well known that short-lived strong electric fields produced by natural lightning activities in tropospheric altitudes can significantly affect the upper atmosphere. This effect is directly evidenced by the production of transient luminous events (TLEs), such as sprites, jets, and elves. It has also been demonstrated that thunderstorms can modify ionospheric densities on a longer time scale, during which TLEs may or may not occur [e.g., Cheng and Cummer, GRL, 32, L08804, 2005; Han and Cummer, JGR, 115, A09323, 2010; Shao et al., Nat. Geosci., doi: 10.1038/NGEO1668, 2012]. In particular, according to Shao et al. [2012], the electron density at 75-80 km altitudes may be reduced by about 2-3 orders of magnitude. In this talk, we study the modification of the ionospheric density profile by small electrostatic fields that may exist in the upper atmosphere during a thunderstorm. A simplified ion chemistry model described by Liu [JGR, 117, A03308, 2012] has been used to conduct this study. The model is based on the one developed by Lehtinen and Inan [GRL, 34, L08804, 2007], which is in turn an improved version of the GPI model discussed in Glukhov et al. [JGR, 97, 16971, 1992]. According to this model, the charged particles can be grouped into five species: electrons, light negative ions, cluster negative ions, light positive ions, and cluster positive ions. In this chemistry model, the three-body electron attachment is the only process whose rate constant depends on the electric field, when it is below about one third of the conventional breakdown threshold field. We have compared various sources of the three-body attachment rate constant. The result shows that the rate constant increases linearly with the reduced electric field in the range of 0 to 0.1 Td, while decreases exponentially from 0.1 Td to about one third of the conventional breakdown threshold field. With this dependence, our modeling results indicate that under the steady-state condition, the nighttime electron density profile can be reduced by about 40% or enhanced by a factor of about 6 when the electric field varies in the aforementioned range.

  2. Effects of TD-5108 on Gastrointestinal Transit and Bowel Function in Health and Pharmacokinetics in Health and Constipation

    PubMed Central

    Manini, Mhd Louai; Camilleri, Michael; Goldberg, Michael; Sweetser, Seth; McKinzie, Sanna; Burton, Duane; Wong, Shekman; Kitt, Michael M.; Li, Yu-Ping; Zinsmeister, Alan R.

    2010-01-01

    Background TD-5108 is a potent, selective high intrinsic activity serotonin 5-HT4 receptor agonist. Aim To assess effects of TD-5108 on gastrointestinal transit and compare its pharmacokinetics (PK) in healthy volunteers (HV) and chronic constipation (CC) patients. Methods 60 HV were randomly assigned, double-blind to placebo, 5, 15, 30 or 50 mg TD-5108 (single and 6-day dosing). Primary endpoints were colonic transit (geometric center at 24 hours, GC24) and ascending colon emptying (ACE) T1/2 after first dose. Secondary endpoints included gastric emptying (GE) T1/2 and colonic filling at 6 h (CF6). Results Single dose TD-5108 significantly accelerated GC24, ACE T1/2, and CF6; 30 and 50°mg TD-5108 accelerated all 3 endpoints. With multiple doses, TD-5108 30 mg accelerated GC24, and overall accelerated GE T1/2 at 15–50 mg. PK studies showed dose proportionality in health, and no significant differences between health and chronic constipation with a 15 mg oral dose of TD-5108. Stimulation of bowel function after15 mg TD-5108 were similar in CC and controls. There were no serious adverse events; notable adverse were the predictable GI effects such as diarrhea or altered bowel movements. Conclusions TD-5108 significantly accelerated intestinal and colonic transit after single dosing and accelerated gastric emptying after multiple dosing. Further studies of its potential as a gastrointestinal and colonic prokinetic are warranted. PMID:19691492

  3. Assessing the Relationship between Semantic Processing and Thought Disorder Symptoms in Schizophrenia.

    PubMed

    Tan, Eric Josiah; Neill, Erica; Rossell, Susan Lee

    2015-09-01

    Aberrant semantic processing has been linked to the etiology of formal thought disorder (TD) symptoms in schizophrenia. In this cross-sectional study, two prominent theories, overactivation and disorganized structure of semantic memory (SM), were examined in relation to TD symptoms using the continuum approach across two established semantic tasks (direct/indirect semantic priming and categorical fluency). The aim was to examine the validity of the two TD theories in relation to TD symptoms in schizophrenia. Greater direct and indirect priming, fluency productivity and category errors were expected if the data supported the overactivation theory. Reduced fluency productivity and increased category errors would be characteristic of disorganized storage. Fifty-seven schizophrenia/schizoaffective disorder patients and 48 controls completed a clinical assessment and the semantic tasks. There was significantly reduced direct priming in patients compared to controls (p<.05), while indirect priming was not significantly different; there was no association between TD and degree of priming. Patients produced more category-inappropriate words (p<.005) than controls, which was related to increasing severity of circumstantiality. The pattern of results was more indicative of a disorganized SM storage problem in this sample. This phenomenon may underlie some TD symptoms in general schizophrenia. The findings strengthen the relationship between SM deficits and TD symptoms, though this appears to differ between individual symptoms. The authors discuss the value of the continuum approach in addressing research questions in TD etiology. Given low levels of TD in this study, replication of these findings in a sample with greater TD is desirable.

  4. The Efficiency of Delone Coverings of the Canonical Tilings T^*(A4) and T^*(D6)

    NASA Astrophysics Data System (ADS)

    Papadopolos, Zorka; Kasner, Gerald

    This chapter is devoted to the coverings of the two quasiperiodic canonical tilings T^*(A4) and T^*(D6) T^*(2F), obtained by projection from the root lattices A4 and D6, respectively. In the first major part of this chapter, in Sect. 5.2, we shall introduce a Delone covering C^sT^*(A4) of the 2-dimensional decagonal tiling T^*(A4). In the second major part of this chapter, Sect. 5.3, we summarize the results related to the Delone covering of the icosahedral tiling T^*(D6), CT^*(D6) and determine the zero-, single-, and double- deckings and the resulting thickness of the covering. In the conclusions section, we give some suggestions as to how the definition of the Delone covering might be changed in order to reach some real (full) covering of the icosahedral tiling T^*(D6). In Section 5.2 the definition of the Delone covering is also changed in order to avoid an unnecessary large thickness of the covering.

  5. Enhanced efficacy of TD53, a novel algicidal agent, against the harmful algae via the liposomal delivery system.

    PubMed

    Han, Hyo-Kyung; Kim, Yeon-Mi; Lim, Soo-Jeong; Hong, Soon-Seok; Jung, Seul-Gi; Cho, Hoon; Lee, Wonjae; Jin, Eonseon

    2011-02-28

    The present study aimed to design the liposomal delivery system for TD53, a novel algicial drug in order to improve the delivery properties of TD53 and evaluate its algicidal effects as well as selectivity against harmful and non-harmful algae. Liposomes of TD53 were prepared with 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC) by a lyophilization, resulting in relatively small size vesicles (234±38nm) and narrow size distribution (PI=0.130±0.027). The drug leakage from the liposome was negligible in the F/2 media (<2% during 96h incubation). Subsequently algicidal activity of liposomal TD53 against harmful and nonharmful algae was evaluated at various concentrations. The IC(50) values of TD53 in liposome against harmful algae such as Chattonella marina, Heterosigma akashiwo and Cocholodinium polykrikoides were 2.675, 2.029, and 0.480μM, respectively, and were reduced by approximately 50% compared to those obtained from non-liposomal TD53. In contrast, the algicidal effect of liposomal TD53 was insignificant against non-harmful algae including Navicula pelliculosa, Nannochloropsis oculata and Phaeodactylum EPV. Those results suggested that liposomal delivery systems might be effective to enhance the efficacy of TD53 while maintaining the selectivity to harmful algal species. Copyright © 2010 Elsevier B.V. All rights reserved.

  6. Characterization of Thermophilic Halotolerant Aeribacillus pallidus TD1 from Tao Dam Hot Spring, Thailand

    PubMed Central

    Yasawong, Montri; Areekit, Supatra; Pakpitchareon, Arda; Santiwatanakul, Somchai; Chansiri, Kosum

    2011-01-01

    The bacterial strain TD1 was isolated from Tao Dam hot spring in Thailand. Strain TD1 was Gram positive, rod-shaped, aerobic, motile, and endospore forming. The cell was 2.0–40 μm in length and about 0.4 μm in diameter. The optimum growth occurred at 55–60 °C and at pH 7–8. Strain TD1 was able to grow on medium containing up to 10% NaCl. The DNA G+C content was 38.9 mol%. The cellular fatty acid content was mainly C16:0, which comprised 25.04% of the total amount of cellular fatty acid. 16S rDNA showed 99% identity to Aeribacillus pallidus DSM 3670T. Bayesian tree analysis strongly supported the idea that strain TD1 is affiliated with genus Aeribacillus, as Aeribacillus pallidus strain TD1. Although the 16S rDNA of A. pallidus strain TD1 is similar to that of A. pallidus DSM 3670T, some physiological properties and the cellular fatty acid profiles differ significantly. A. pallidus strain TD1 can produce extracellular pectate lyase, which has not been reported elsewhere for other bacterial strains in the genus Aeribacillus. A. pallidus strain TD1 may be a good candidate as a pectate lyase producer, which may have useful industrial applications. PMID:21954359

  7. Attentional performance in children and adolescents with tic disorder and co-occurring attention-deficit/hyperactivity disorder: new insights from a 2 × 2 factorial design study.

    PubMed

    Greimel, Ellen; Wanderer, Sina; Rothenberger, Aribert; Herpertz-Dahlmann, Beate; Konrad, Kerstin; Roessner, Veit

    2011-08-01

    The aim of the present study was to investigate the effect of both tic disorder (TD) and attention-deficit/hyperactivity disorder (ADHD) on attentional functions. N=96 children and adolescents participated in the study, including n=21 subjects with TD, n=23 subjects with ADHD, n=25 subjects with TD+ADHD, and n=27 controls. Attentional performance was tested based on four computerized attention tasks (sustained attention, divided attention, go/nogo and set shifting). The effect of TD as well as ADHD on attentional performance was tested using a 2 × 2 factorial approach. A diagnosis of TD had no negative impact on attentional functions but was associated with improved performance in the set shifting task. By contrast, regardless of a diagnosis of TD, subjects with ADHD were found to perform worse in the sustained attention, divided attention and go/nogo task. No interaction effect between the factors TD and ADHD was revealed for any of the attention measures. Our results add to findings from other areas of research, showing that in subjects with TD and ADHD, ADHD psychopathology is often the main source of impairment, whereas a diagnosis of TD has little or no impact on neuropsychological performance in most cases and even seems to be associated with adaptive mechanisms.

  8. A Quantitative Measure of Handwriting Dysfluency for Assessing Tardive Dyskinesia

    PubMed Central

    Caligiuri, Michael P.; Teulings, Hans-Leo; Dean, Charles E.; Lohr, James B.

    2015-01-01

    Tardive dyskinesia (TD) is movement disorder commonly associated with chronic exposure to antidopaminergic medications which may be in some cases disfiguring and socially disabling. The consensus from a growing body of research on the incidence and prevalence of TD in the modern era of antipsychotics indicates that this disorder has not disappeared continues to challenge the effective management of psychotic symptoms in patients with schizophrenia. A fundamental component in an effective strategy for managing TD is its reliable and accurate assessment. In the present study, we examined the clinical utility of a brief handwriting dysfluency measure for quantifying TD. Digitized samples of handwritten circles and loops were obtained from 62 psychosis patients with or without TD and from 50 healthy subjects. Two measures of dysfluent pen movements were extracted from each vertical pen stroke, including normalized jerk and the number of acceleration peaks. TD patients exhibited significantly higher dysfluency scores than non-TD patients and controls. Severity of handwriting movement dysfluency was correlated with AIMS severity ratings for some tasks. The procedure yielded high degrees of test-retest reliability. These results suggest that measures of handwriting movement dysfluency may be particularly useful for objectively evaluating the efficacy of pharmacotherapeutic strategies for treating TD. PMID:25679121

  9. Effects of histamine and 5-hydroxytryptamine on the growth rate of xenografted human bronchogenic carcinomas.

    PubMed

    Sheehan, P F; Baker, T; Tutton, P J; Barkla, D H

    1996-01-01

    1. The influence of histamine and 5-hydroxytryptamine (5-HT) antagonists and agonists on the volume doubling times (Td) of human bronchogenic carcinomas propagated as s.c. xenografts in immunosuppressed mice was examined. 2. The H2-receptor antagonists, cimetidine and ranitidine, increased Td. 3. Treatment with the H2-receptor agonist, 4-methyl histamine, had no effect on Td. 4. Co-administration of 4-methyl histamine and cimetidine abolished the effects of cimetidine. 5. The 5-HT2-receptor antagonists, cinanserin and ketanserin, both increased Td. 6. Treatment with the 5-HT1/2-receptor agonist quipazine (0.1 mg/kg, reflecting 5-HT2 agonist activity) decreased Td, while a higher dose (10.0 mg/kg) had no effect. 7. The 5-HT1/2-receptor antagonist, methiothepin, decreased Td. 8. The 5-HT uptake inhibitor, fluoxetine, increased Td in one tumour line but not in another, while the 5-HT releaser/depletor, fenfluramine, increased Td. 9. Histamine may stimulate tumour growth through the histamine H2-receptor, while the dominant effect of 5-HT is 5-HT1-receptor inhibition. 10. Tumour growth in some bronchogenic carcinomas may involve 5-HT uptake mechanisms.

  10. Psychopathology in a Swedish population of school children with tic disorders.

    PubMed

    Khalifa, Najah; von Knorring, Anne-Liis

    2006-11-01

    To examine patterns of psychiatric comorbid disorders and associated problems in a school population of children with tic disorders. From a total population of 4,479 children, 25 with Tourette's disorder (TD), 34 with chronic motor tics (CMT), 24 with chronic vocal tics (CVT), and 214 with transient tics (TT) during the past year were found. A three-stage procedure was used: tic screening, telephone interview, and clinical assessment. The TD group was compared with 25 children with TT and 25 controls without tics. Psychiatric comorbid disorders were found in 92% of the children with TD. Attention-deficit/hyperactivity disorder was most common, and patterns of psychiatric comorbidity were similar in children with TD and CVT, but not with CMT and TT. Aggressive behavior was more common in children with TD than other tic disorders. Psychiatric comorbid disorders are common even in community-based samples of children with TD and CVT. TD and CVT seem to be part of the same disease entity, with TD being a more severe form. Chronic tics may be a marker for behavioral and learning difficulties in children, and awareness of these associations is critical to the care and treatment of children with tics.

  11. TD-60 links RalA GTPase function to the CPC in mitosis

    PubMed Central

    Papini, Diana; Langemeyer, Lars; Abad, Maria A.; Kerr, Alastair; Samejima, Itaru; Eyers, Patrick A.; Jeyaprakash, A. Arockia; Higgins, Jonathan M. G.; Barr, Francis A.; Earnshaw, William C.

    2015-01-01

    TD-60 (also known as RCC2) is a highly conserved protein that structurally resembles the Ran guanine exchange factor (GEF) RCC1, but has not previously been shown to have GEF activity. TD-60 has a typical chromosomal passenger complex (CPC) distribution in mitotic cells, but associates with integrin complexes and is involved in cell motility during interphase. Here we show that TD-60 exhibits GEF activity, in vitro and in cells, for the small GTPase RalA. TD-60 or RalA depletion causes spindle abnormalities in prometaphase associated with abnormal centromeric accumulation of CPC components. TD-60 and RalA apparently work together to contribute to the regulation of kinetochore–microtubule interactions in early mitosis. Importantly, several mitotic phenotypes caused by TD-60 depletion are reverted by the expression of a GTP-locked mutant, RalA (Q72L). The demonstration that a small GTPase participates in the regulation of the CPC reveals a level of mitotic regulation not suspected in previous studies. PMID:26158537

  12. Peptide-chaperone-directed transdermal protein delivery requires energy.

    PubMed

    Ruan, Renquan; Jin, Peipei; Zhang, Li; Wang, Changli; Chen, Chuanjun; Ding, Weiping; Wen, Longping

    2014-11-03

    The biologically inspired transdermal enhanced peptide TD1 has been discovered to specifically facilitate transdermal delivery of biological macromolecules. However, the biological behavior of TD1 has not been fully defined. In this study, we find that energy is required for the TD1-mediated transdermal protein delivery through rat and human skins. Our results show that the permeation activity of TD1-hEGF, a fusion protein composed of human epidermal growth factor (hEGF) and the TD1 sequence connected with a glycine-serine linker (GGGGS), can be inhibited by the energy inhibitor, rotenone or oligomycin. In addition, adenosine triphosphate (ATP), the essential energetic molecule in organic systems, can effectively facilitate the TD1 directed permeation of the protein-based drug into the skin in a dose-dependent fashion. Our results here demonstrate a novel energy-dependent permeation process during the TD1-mediated transdermal protein delivery that could be valuable for the future development of promising new transdermal drugs.

  13. The Immunobiology of Tourette's Disorder, Pediatric Autoimmune Neuropsychiatric Disorders Associated with Streptococcus, and Related Disorders: A Way Forward

    PubMed Central

    Kurlan, Roger; Leckman, James

    2010-01-01

    Abstract Obsessive-compulsive disorder (OCD) and related conditions including Tourette's disorder (TD) are chronic, relapsing disorders of unknown etiology associated with marked impairment and disability. Associated immune dysfunction has been reported and debated in the literature since the late 80s. The immunologic culprit receiving the most interest has been Group A Streptococcus (GAS), which began to receive attention as a potential cause of neuropsychiatric symptoms, following the investigation of the symptoms reported in Sydenham's chorea (SC) and rheumatic fever, such as motor tics, vocal tics, and both obsessive-compulsive and attention deficit/hyperactivity symptoms. Young children have been described as having a sudden onset of these neuropsychiatric symptoms temporally associated with GAS, but without supporting evidence of rheumatic fever. This presentation of OCD and tics has been termed pediatric autoimmune neuropsychiatric disorders associated with Streptococcus (PANDAS). Of note, SC, OCD, and TD often begin in early childhood and share common anatomic areas—the basal ganglia of the brain and the related cortical and thalamic sites—adding support to the possibility that these disorders might share a common immunologic and/or genetic vulnerability. Relevant manuscripts were identified through searches of the PsycINFO and MedLine databases using the following keywords: OCD, immune, PANDAS, Sydenham chorea, Tourette's disorder Group A Streptococcus. Articles were also identified through reference lists from research articles and other materials on childhood OCD, PANDAS, and TD between 1966 and December 2010. Considering the overlap of clinical and neuroanatomic findings among these disorders, this review explores evidence regarding the immunobiology as well as the relevant clinical and therapeutic aspects of TD, OCD, and PANDAS. PMID:20807070

  14. Effects of vacancies on atom displacement threshold energy calculations through Molecular Dynamics Methods in BaTiO3

    NASA Astrophysics Data System (ADS)

    Gonzalez Lazo, Eduardo; Cruz Inclán, Carlos M.; Rodríguez Rodríguez, Arturo; Guzmán Martínez, Fernando; Abreu Alfonso, Yamiel; Piñera Hernández, Ibrahin; Leyva Fabelo, Antonio

    2017-09-01

    A primary approach for evaluating the influence of point defects like vacancies on atom displacement threshold energies values Td in BaTiO3 is attempted. For this purpose Molecular Dynamics Methods, MD, were applied based on previous Td calculations on an ideal tetragonal crystalline structure. It is an important issue in achieving more realistic simulations of radiation damage effects in BaTiO3 ceramic materials. It also involves irradiated samples under severe radiation damage effects due to high fluency expositions. In addition to the above mentioned atom displacement events supported by a single primary knock-on atom, PKA, a new mechanism was introduced. It corresponds to the simultaneous excitation of two close primary knock-on atoms in BaTiO3, which might take place under a high flux irradiation. Therefore, two different BaTiO3 Td MD calculation trials were accomplished. Firstly, single PKA excitations in a defective BaTiO3 tetragonal crystalline structure, consisting in a 2×2×2 BaTiO3 perovskite like super cell, were considered. It contains vacancies on Ba and O atomic positions under the requirements of electrical charge balance. Alternatively, double PKA excitations in a perfect BaTiO3 tetragonal unit cell were also simulated. On this basis, the corresponding primary knock-on atom (PKA) defect formation probability functions were calculated at principal crystal directions, and compared with the previous one we calculated and reported at an ideal BaTiO3 tetrahedral crystal structure. As a general result, a diminution of Td values arises in present calculations in comparison with those calculated for single PKA excitation in an ideal BaTiO3 crystal structure.

  15. Enhancement of Permeation in Transdermal Drug Delivery System by 6μm Wavelength Area Using an MIR-FEL

    NASA Astrophysics Data System (ADS)

    Uchizono, T.; Ishii, K.; Iwao, Y.; Itou, Y.; Maruo, H.; Hori, M.; Awazu, K.

    2005-03-01

    Ablation of the stratum corneum (SC) by pulsed-laser irradiation is one method of enhancing transdermal drug delivery (TD). For non-invasive laser TD treatment, we have tried to enhance TD without ablation of the SC using an MIR-FEL (6-μm wavelength) (FEL : free electron laser). Lidocaine was used as the drug in this study. The enhancement of TD was measured by HPLC. It was found that the lidocaine TD of the sample irradiated by MIR-FEL was enhanced 10 fold faster than the non-irradiated sample with a flux at 0.5 μg/cm2/h, measured by HPLC. We have demonstrated the effectiveness of TD enhancement by an MIR-FEL (6-μm wavelength) irradiation.

  16. Problem Solving with Workstations. Program Description, Teacher Materials, and Student Information. Teacher Developed Technology Education for the Nineties (TD-TEN).

    ERIC Educational Resources Information Center

    Garey, Robert W.

    The Randolph, New Jersey Intermediate School updated its industrial arts program to reflect the challenges and work force of the Twentieth Century in which students apply a design/problem-solving process to solve real-world problems. In the laboratory portion of the program, students circulate between workstations to define problems, complete…

  17. Additives affecting properties of β-Li2TiO3 pebbles in a modified indirect wet chemistry process

    NASA Astrophysics Data System (ADS)

    Yu, Cheng-Long; Liu, Wei; Yang, Long-Tao; Wang, Dao-Yi; Wu, Kang; Zhang, Zeng-Ping; Wang, Xiu-Feng; Yanagisawa, Kazumichi

    2016-11-01

    Lithium metatitanate (β-Li2TiO3) pebbles were fabricated via the modified indirect wet chemistry method. Effect of varied additives, as polyvinyl alcohol, glycerol, and agar on the properties evolution was investigated. The highest density is obtained by adding 2 wt% (weight percent) polyvinyl alcohol, 3 wt% glycerol, and 3 wt% agar, respectively. β-Li2TiO3 pebbles with relative sintered density of 92.4%T.D. (Theoretical Density), the ratio of the intensity of diffraction peak (002) to that of (-133) of about 2.93, about 1.58 mm in diameter, a better sphericity of 1.02, the particle size of 5-6 μm, and the well-developed surface layered structure are successfully fabricated with 3 wt% glycerol. Glycerol is beneficial to improving the properties by other fabrication method as well.

  18. The Role of Intestinal Bacteria in Acute Diarrheal Diseases

    DTIC Science & Technology

    1981-01-01

    another enteric pathogen, Vibrio cholerae , is present in high number in the cral cavity during acute and convalescent periods. Also, the buccal cells...h42 LT/ST + - - 2 K32&c4 AD) Kenya ... . .- r K32ScT All Kenya - LT - - - NT TD46ZcT ADY Mexfco 06:HT6 LT/ST - - - Z13 TD260cl AD Mexico 06:H16 LT...2 TD514c! AD Mexico .. . . NT TD472cI A Mexico LT/ST - - NT TD514cZ AD Mexico - NT "TABLE 1 CONTINUED 2 1 Enterotoxins MR-HA Pili 3 Human Strains

  19. 19 CFR 19.3 - Bonded warehouses; alterations; relocation; suspensions; discontinuance.

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ... application. Rebonding will not be necessary as long as the original bond remains in force. (c) Discontinuance... decision in the Court of International Trade. [T.D. 82-204, 47 FR 49369, Nov. 1, 1982, as amended by T.D. 85-90, 50 FR 21431, May 24, 1985; T.D. 88-63, 53 FR 40219, Oct. 14, 1988; T.D. 92-81, 57 FR 37697...

  20. Short-term Effects of Date Palm Extract (Phoenix dactylifera) on Ischemia/Reperfusion Injury Induced by Testicular Torsion/Detorsion in Rats.

    PubMed

    Jahromi, Alireza Raayat; Rasooli, Rokhsana; Kamali, Younes; Ahmadi, Nasrollah; Sattari, Ehsan

    2017-01-01

    Antioxidants are potent scavengers of free radicals and have beneficial effects on human health. The aim of this study was to investigate the potential protective antioxidant activity of the edible portion of date fruit extract in an experimental testicular torsion/detorsion (T/D) model in rats. To investigate the potential protective effects of date palm (DP), 30 male Spraque-Dawley rats were divided into three groups: sham-operated, T/D, and T/D + DP-treated (500 mg/kg, PO) groups. Testicular ischemia was induced via keeping the left testis under 720° clockwise torsion for 2 h (h), afterward, detorsion was performed. All rats were sacrificed 4 h after detorsion. Serum malondialdehyde (MDA) concentration, total oxidative status (TOS), total antioxidant status (TAS), oxidative stress index (OSI), and histopathological damage score were evaluated. Serum MDA, TOS, and OSI levels rose significantly in the T/D group. These values were lower in the T/D + DP group. TAS values decreased significantly in T/D group and rose in T/D + DP group. Severe injury was seen in the twisted testes of T/D group. In contrast, ipsilateral-twisted testicular tissue in the DP-treated group showed moderate-to-mild changes. Contralateral testicular tissue in the T/D group had a mild-to-moderate tissue injury; meanwhile, treated group revealed normal-to-mild changes. Spermatogenesis was significantly improved in DP-treated group when compared with the T/D group. The findings suggest a possible protective effect of DP against testicular oxidative damage induced by T/D; however, more detailed studies are warranted. Given the presence of several phenolic compounds possessing high antioxidant activity in DP, it could potentially be used to reduce testis ischemia/reperfusion-induced damage. Abbreviations Used : TAS: Total antioxidant status,TOS: Total oxidative status; OSI: Oxidative stress index; MDA: Malondialdehyde; C: Congestion; H: Hemorrhage, E: Edema; SG: Sloughed germinal cells; SA: Spermatogenesis arrest; STD: Seminiferous tubules disorganization; STA: Seminiferous tubules atrophy; G: Giant cells; T/D: Torsion/detorsion; DP: Date palm.

  1. Development of dispersion strengthened nickel-chromium alloy (Ni-Cr-ThO2) sheet for space shuttle vehicles, part 2

    NASA Technical Reports Server (NTRS)

    Klingler, L. J.; Weinberger, W. R.; Bailey, P. G.; Baranow, S.

    1972-01-01

    Two dispersion strengthened nickel base alloy systems were developed for use at temperatures up to 1204 C(2200 F); TD nickel chromium (TDNiCr) and TD nickel chromium aluminum (TDNiCrA1). They are considered candidate materials for use on the thermal protection systems of the space shuttle and for long term use in aircraft gas turbine engine applications. Improved manufacturing processes were developed for the fabrication of TDNiCr sheet and foil to specifications. Sheet rolling process studies and extrusion studies were made on two aluminum containing alloys: Ni-16%Cr-3.5%A1-2%ThO2 and Ni-16%Cr-5.0%A12%ThO2. Over 1600 kg.(3500 lb.) of plate, sheet, foil, bar and extrusion products were supplied to NASA Centers for technology studies.

  2. Brazing of refractory, superalloy, and composite materials for Space Shuttle applications.

    NASA Technical Reports Server (NTRS)

    Beuyukian, C. S.

    1972-01-01

    Research work concerning the metallic portion of the shuttle-orbiter heat shield (expected to experience temperatures up to 2500 F) is described. The five metals being evaluated are TD-Ni-Cr, Cb-C129Y, Cb752, Hayes 188, and Inconel 625. Brazing techniques whereby pairs of these materials are joined into thin-membered assemblies for heat shield applications are described. Results obtained with the vacuum-furnace brazing process are examined. In addition, the use of brazed aluminum-boron metal-matrix-contoured composite structures for heat shield applications is evaluated.

  3. A G protein-coupled receptor (GPCR) in red: live cell imaging of the kappa opioid receptor-tdTomato fusion protein (KOPR-tdT) in neuronal cells

    PubMed Central

    Huang, Peng; Chiu, Yi-Ting; Chen, Chongguang; Wang, Yujun; Liu-Chen, Lee-Yuan

    2013-01-01

    Introduction In contrast to green fluorescent protein and variants (GFPs), red fluorescent proteins (RFPs) have rarely been employed for generation of GPCR fusion proteins, likely because of formation of aggregates and cell toxicity of some RFPs. Among all the RFPs available, tdTomato (tdT), one of the non-aggregating RFP, has the highest brightness score (about 3 times that of eGFP) and unsurpassed photostability. Methods We fused tdT to the KOPR C-terminus. The KOPR-tdT cDNA construct was transfected into Neuro2A mouse neuroblastoma cell line (Neuro2A cells) and rat cortical primary neurons for characterization of pharmacological properties and imaging studies on KOPR trafficking. Results KOPR-tdT retained KOPR properties (cell surface expression, ligand binding, agonist-induced signaling and internalization) when expressed in Neuro2A cells and rat primary cortical neurons. Live cell imaging of KOPR-tdT enables visualization of time course of agonist-induced internalization of KOPR in real time for 60 min, without photobleaching and apparent cell toxicity. U50,488H-induced KOPR internalization occurred as early as 4 min and plateaued at about 30 min. A unique pattern of internalized KOPR in processes of primary neurons was induced by U50,488H. Discussion tdT is an alternative to, or even a better tool than, GFPs for fusing to GPCR for trafficking studies, because tdT has higher brightness and thus better resolution and less photobleaching problems due to reduced laser power used. It also has advantages associated with its longer-wavelength emission including spectral separation from autofluorescence and GFPs, reduced cell toxicity the laser may impose, and greater tissue penetration. These advantages of tdT over GPFs may be critical for live cell imaging studies of GPCRs in vitro and for studying GPCRs in vivo because of their low abundance. PMID:23856011

  4. Thiamine deficiency induces endoplasmic reticulum stress and oxidative stress in human neurons derived from induced pluripotent stem cells

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Wang, Xin; Xu, Mei; Frank, Jacqueline A.

    Thiamine (vitamin B1) deficiency (TD) plays a major role in the etiology of Wernicke's encephalopathy (WE) which is a severe neurological disorder. TD induces selective neuronal cell death, neuroinflammation, endoplasmic reticulum (ER) stress and oxidative stress in the brain which are commonly observed in many aging-related neurodegenerative diseases, such as Alzheimer's disease (AD), Parkinson's disease (PD), Huntington's disease (HD) and progressive supranuclear palsy (PSP). However, the underlying cellular and molecular mechanisms remain unclear. The progress in this line of research is hindered due to the lack of appropriate in vitro models. The neurons derived for the human induced pluripotent stemmore » cells (hiPSCs) provide a relevant and powerful tool for the research in pharmaceutical and environmental neurotoxicity. In this study, we for the first time used human induced pluripotent stem cells (hiPSCs)-derived neurons (iCell neurons) to investigate the mechanisms of TD-induced neurodegeneration. We showed that TD caused a concentration- and duration-dependent death of iCell neurons. TD induced ER stress which was evident by the increase in ER stress markers, such as GRP78, XBP-1, CHOP, ATF-6, phosphorylated eIF2α, and cleaved caspase-12. TD also triggered oxidative stress which was shown by the increase in the expression 2,4-dinitrophenyl (DNP) and 4-hydroxynonenal (HNE). ER stress inhibitors (STF-083010 and salubrinal) and antioxidant N-acetyl cysteine (NAC) were effective in alleviating TD-induced death of iCell neurons, supporting the involvement of ER stress and oxidative stress. It establishes that the iCell neurons are a novel tool to investigate cellular and molecular mechanisms for TD-induced neurodegeneration. - Highlights: • Thiamine deficiency (TD) causes death of human neurons in culture. • TD induces both endoplasmic reticulum (ER) stress and oxidative stress. • Alleviating ER stress and oxidative stress reduces TD-induced neurotoxicity.« less

  5. Do pattern deviation values accurately estimate glaucomatous visual field damage in eyes with glaucoma and cataract?

    PubMed

    Matsuda, Aya; Hara, Takeshi; Miyata, Kazunori; Matsuo, Hiroshi; Murata, Hiroshi; Mayama, Chihiro; Asaoka, Ryo

    2015-09-01

    To study the efficacy of pattern deviation (PD) values in the estimation of visual field compensating the influence of cataract in eyes with glaucoma. The study subjects comprised of 48 eyes of 37 glaucoma patients. Mean total deviation value (mTDs) on Humphrey Field Analyzer after cataract surgery was compared with mean PD (mPD) before the surgery. Visual field measurements were carried out ≤6 months before (VF(pre)) and following (VF(post)) successful cataract surgery. The difference between the mPD or mTD values in the VF(pre) and mTD values in the VF(post) (denoted as εmPD/ΔmTD) was calculated, and the influence of the extent of 'true' glaucomatous visual field damage or cataract (as represented by εmPD and ΔmTD, respectively) on this difference was also investigated. There was a significant difference between mTD in the VF(pre) and mTD in the VF(post) (p<0.001, repeated measures analysis of variance). There was not a significant difference between mPD in the VF(pre) and mTD in the VF(post) (p=0.06); however, εmPD was significantly correlated with the mTD in VF(post) and also ΔmTD (R(2)=0.56 and 0.27, p<0.001, Pearson's correlation). The accurate prediction of the mTD in the VF(post) can be achieved using the pattern standard deviation (PSD), mTD and also visual acuity before surgery. Clinicians should be very careful when reviewing the VF of a patient with glaucoma and cataract since PD values may underestimate glaucomatous VF damage in patients with advanced disease and also overestimate glaucomatous VF damage in patients with early to moderate cataract. Published by the BMJ Publishing Group Limited. For permission to use (where not already granted under a licence) please go to http://group.bmj.com/group/rights-licensing/permissions.

  6. Oral Wild-Type Salmonella Typhi Challenge Induces Activation of Circulating Monocytes and Dendritic Cells in Individuals Who Develop Typhoid Disease.

    PubMed

    Toapanta, Franklin R; Bernal, Paula J; Fresnay, Stephanie; Darton, Thomas C; Jones, Claire; Waddington, Claire S; Blohmke, Christoph J; Dougan, Gordon; Angus, Brian; Levine, Myron M; Pollard, Andrew J; Sztein, Marcelo B

    2015-06-01

    A new human oral challenge model with wild-type Salmonella Typhi (S. Typhi) was recently developed. In this model, ingestion of 104 CFU of Salmonella resulted in 65% of subjects developing typhoid fever (referred here as typhoid diagnosis -TD-) 5-10 days post-challenge. TD criteria included meeting clinical (oral temperature ≥38°C for ≥12 h) and/or microbiological (S. Typhi bacteremia) endpoints. One of the first lines of defense against pathogens are the cells of the innate immune system (e.g., monocytes, dendritic cells -DCs-). Various changes in circulating monocytes and DCs have been described in the murine S. Typhimurium model; however, whether similar changes are present in humans remains to be explored. To address these questions, a subset of volunteers (5 TD and 3 who did not develop typhoid despite oral challenge -NoTD-) were evaluated for changes in circulating monocytes and DCs. Expression of CD38 and CD40 were upregulated in monocytes and DCs in TD volunteers during the disease days (TD-0h to TD-96h). Moreover, integrin α4β7, a gut homing molecule, was upregulated on monocytes but not DCs. CD21 upregulation was only identified in DCs. These changes were not observed among NoTD volunteers despite the same oral challenge. Moreover, monocytes and DCs from NoTD volunteers showed increased binding to S. Typhi one day after challenge. These monocytes showed phosphorylation of p38MAPK, NFkB and Erk1/2 upon stimulation with S. Typhi-LPS-QDot micelles. In contrast, monocytes from TD volunteers showed only a moderate increase in S. Typhi binding 48 h and 96 h post-TD, and only Erk1/2 phosphorylation. This is the first study to describe different activation and migration profiles, as well as differential signaling patterns, in monocytes and DCs which relate directly to the clinical outcome following oral challenge with wild type S. Typhi.

  7. Models of torsades de pointes: effects of FPL64176, DPI201106, dofetilide, and chromanol 293B in isolated rabbit and guinea pig hearts.

    PubMed

    Cheng, Hsien C; Incardona, Josephine

    2009-01-01

    For studying the torsades de pointes (TdP) liability of a compound, most high and medium throughput methods use surrogate markers such as HERG inhibition and QT prolongation. In this study, we have tested whether isolated hearts may be modified to allow TdP to be the direct readout. Isolated spontaneously beating rabbit and guinea pig hearts were perfused according to the Langendorff method in hypokalemic (2.1 mM) solution. The in vitro lead II ECG equivalent and the incidence of TdP were monitored for 1 h. In addition, heart rate, QTc, Tp-Te, short-term variability (STV), time to arrhythmia, and time to TdP were also analyzed. FPL64176, a calcium channel activator; and DPI201106, a sodium channel inactivation inhibitor, produced TdP in isolated rabbit and guinea pig hearts in a concentration dependent manner; guinea pig hearts were 3- to 5-fold more sensitive than rabbit hearts. Both compounds also increased QTc and STV. In contrast, dofetilide, an IKr inhibitor, produced no (or a low incidence of) TdP in both species, in spite of prolongation of QTc intervals. Chromanol 293B, an IKs inhibitor, did not produce TdP in rabbit hearts but elicited TdP concentration dependently in guinea pig hearts even though the compound had no effect on QTc intervals. IKs inhibition appears to be more likely to produce TdP in isolated guinea pig hearts than IKr inhibition. Chromanol 293B did not produce TdP in rabbit hearts presumably due to a low level of IKs channels in the heart. TdP produced in this study was consistent with the notion that its production was a consequence of reduced repolarization reserve, thereby causing rhythmic abnormalities. This isolated, perfused, and spontaneously beating rabbit and guinea pig heart preparation in hypokalemic medium may be useful as a preclinical test model for studying proarrhythmic liability of compounds in new drug development.

  8. Treatment of Tardive Dyskinesia: A General Overview with Focus on the Vesicular Monoamine Transporter 2 Inhibitors.

    PubMed

    Niemann, Nicki; Jankovic, Joseph

    2018-04-01

    Tardive dyskinesia (TD) encompasses the spectrum of iatrogenic hyperkinetic movement disorders following exposure to dopamine receptor-blocking agents (DRBAs). Despite the advent of atypical or second- and third-generation antipsychotics with a presumably lower risk of complications, TD remains a persistent and challenging problem. Prevention is the first step in mitigating the risk of TD, but early recognition, gradual withdrawal of offending medications, and appropriate treatment are also critical. As TD is often a persistent and troublesome disorder, specific antidyskinetic therapies are often needed for symptomatic relief. The vesicular monoamine transporter 2 (VMAT2) inhibitors, which include tetrabenazine, deutetrabenazine, and valbenazine, are considered the treatment of choice for most patients with TD. Deutetrabenazine-a deuterated version of tetrabenazine-and valbenazine, the purified parent product of one of the main tetrabenazine metabolites, are novel VMAT2 inhibitors and the only drugs to receive approval from the US FDA for the treatment of TD. VMAT2 inhibitors deplete presynaptic dopamine and reduce involuntary movements in many hyperkinetic movement disorders, particularly TD, Huntington disease, and Tourette syndrome. The active metabolites of the VMAT2 inhibitors have high affinity for VMAT2 and minimal off-target binding. Compared with tetrabenazine, deutetrabenazine and valbenazine have pharmacokinetic advantages that translate into less frequent dosing and better tolerability. However, no head-to-head studies have compared the various VMAT2 inhibitors. One of the major advantages of VMAT2 inhibitors over DRBAs, which are still being used by some clinicians in the treatment of some hyperkinetic disorders, including TD, is that they are not associated with the development of TD. We also briefly discuss other treatment options for TD, including amantadine, clonazepam, Gingko biloba, zolpidem, botulinum toxin, and deep brain stimulation. Treatment of TD and other drug-induced movement disorders must be individualized and based on the severity, phenomenology, potential side effects, and other factors discussed in this review.

  9. Diarrhoea in a large prospective cohort of European travellers to resource-limited destinations

    PubMed Central

    2010-01-01

    Background Incidence rates of travellers' diarrhoea (TD) need to be updated and risk factors are insufficiently known. Methods Between July 2006 and January 2008 adult customers of our Centre for Travel Health travelling to a resource-limited country for the duration of 1 to 8 weeks were invited to participate in a prospective cohort study. They received one questionnaire pre-travel and a second one immediately post-travel. First two-week incidence rates were calculated for TD episodes and a risk assessment was made including demographic and travel-related variables, medical history and behavioural factors. Results Among the 3100 persons recruited, 2800 could be investigated, resulting in a participation rate of 89.2%. The first two-weeks incidence for classic TD was 26.2% (95%CI 24.5-27.8). The highest rates were found for Central Africa (29.6%, 95% CI 12.4-46.8), the Indian subcontinent (26.3%, 95%CI 2.3-30.2) and West Africa (21.5%, 95%CI 14.9-28.1). Median TD duration was 2 days (range 1-90). The majority treated TD with loperamide (57.6%), while a small proportion used probiotics (23.0%) and antibiotics (6.8%). Multiple logistic regression analysis on any TD to determine risk factors showed that a resolved diarrhoeal episode experienced in the 4 months pre-travel (OR 2.03, 95%CI 1.59-2.54), antidepressive comedication (OR 2.11, 95%CI 1.17-3.80), allergic asthma (OR 1.67, 95%CI 1.10-2.54), and reporting TD-independent fever (OR 6.56, 95%CI 3.06-14.04) were the most prominent risk factors of TD. Conclusions TD remains a frequent travel disease, but there is a decreasing trend in the incidence rate. Patients with a history of allergic asthma, pre-travel diarrhoea, or of TD-independent fever were more likely to develop TD while abroad. PMID:20684768

  10. DFT/TD-semiempirical study on the structural and electronic properties and absorption spectra of supramolecular fullerene-porphyrine-metalloporphyrine triads based dye-sensitized solar cells.

    PubMed

    Rezvani, M; Darvish Ganji, M; Jameh-Bozorghi, S; Niazi, A

    2018-04-05

    In the present work density functional theory (DFT) and time-dependent semiempirical ZNIDO/S (TD-ZNIDO/S) methods have been used to investigate the ground state geometries, electronic structures and excited state properties of triad systems. The influences of the type of metal in the porphyrin ring, change in bridge position and porphyrine-ZnP duplicate on the energies of frontier molecular orbital and UV-Vis spectra has been studied. Geometry optimization, the energy levels and electron density of the Highest Occupied Molecular Orbital (HOMO) and the Lowest Unoccupied Molecular Orbital (LUMO), chemical hardness (η), electrophilicity index (ω), electron accepting power (ω + ) were calculated using ZINDO/S method to predict which molecule is the most efficient with a great capability to be used as a triad molecule in solar industry. Moreover the light harvesting efficiency (LHE) was calculated by means of the oscillator strengths which are obtained by TD-ZINDO/S calculation. Theoretical studies of the electronic spectra by ZINDO/S method were helpful in interpreting the observed electronic transitions. This aspect was systematically explored in a series of C 60 -Porphyrine-Metalloporphyrine (C 60 -P-Mp) triad system with M being Fe, Co, Ni, Ti, and Zn. Generally, transition metal coordination compounds are used as effective sensitizers, due to their intense charge-transfer absorption over the whole visible range and highly efficient metal-to-ligand charge transfer. We aim to optimize the performance of the title solar cells by altering the frontier orbital energy gaps. The results reveal that cell efficiency can be enhanced by metal functionalization of the free base porphyrin. Ti-porphyrin was found to be the most efficient dye sensitizer for dye sensitized solar cells (DSSCs) based on C 60 -P-Mptriad system due to C 60 -Por-TiP complex has lower chemical hardness, gap energy and chemical potential as well as higher electron accepting power among other complexes. In addition, the performance of solar cells favors better with doubly and increasing the π conjugated of the bridge. Copyright © 2018 Elsevier B.V. All rights reserved.

  11. DFT/TD-semiempirical study on the structural and electronic properties and absorption spectra of supramolecular fullerene-porphyrine-metalloporphyrine triads based dye-sensitized solar cells

    NASA Astrophysics Data System (ADS)

    Rezvani, M.; Darvish Ganji, M.; Jameh-Bozorghi, S.; Niazi, A.

    2018-04-01

    In the present work density functional theory (DFT) and time-dependent semiempirical ZNIDO/S (TD-ZNIDO/S) methods have been used to investigate the ground state geometries, electronic structures and excited state properties of triad systems. The influences of the type of metal in the porphyrin ring, change in bridge position and porphyrine-ZnP duplicate on the energies of frontier molecular orbital and UV-Vis spectra has been studied. Geometry optimization, the energy levels and electron density of the Highest Occupied Molecular Orbital (HOMO) and the Lowest Unoccupied Molecular Orbital (LUMO), chemical hardness (η), electrophilicity index (ω), electron accepting power (ω+) were calculated using ZINDO/S method to predict which molecule is the most efficient with a great capability to be used as a triad molecule in solar industry. Moreover the light harvesting efficiency (LHE) was calculated by means of the oscillator strengths which are obtained by TD-ZINDO/S calculation. Theoretical studies of the electronic spectra by ZINDO/S method were helpful in interpreting the observed electronic transitions. This aspect was systematically explored in a series of C60-Porphyrine-Metalloporphyrine (C60-P-Mp) triad system with M being Fe, Co, Ni, Ti, and Zn. Generally, transition metal coordination compounds are used as effective sensitizers, due to their intense charge-transfer absorption over the whole visible range and highly efficient metal-to-ligand charge transfer. We aim to optimize the performance of the title solar cells by altering the frontier orbital energy gaps. The results reveal that cell efficiency can be enhanced by metal functionalization of the free base porphyrin. Ti-porphyrin was found to be the most efficient dye sensitizer for dye sensitized solar cells (DSSCs) based on C60-P-Mptriad system due to C60-Por-TiP complex has lower chemical hardness, gap energy and chemical potential as well as higher electron accepting power among other complexes. In addition, the performance of solar cells favors better with doubly and increasing the π conjugated of the bridge.

  12. Multi-modal diffuse optical techniques for breast cancer neoadjuvant chemotherapy monitoring (Conference Presentation)

    NASA Astrophysics Data System (ADS)

    Cochran, Jeffrey M.; Busch, David R.; Ban, Han Y.; Kavuri, Venkaiah C.; Schweiger, Martin J.; Arridge, Simon R.; Yodh, Arjun G.

    2017-02-01

    We present high spatial density, multi-modal, parallel-plate Diffuse Optical Tomography (DOT) imaging systems for the purpose of breast tumor detection. One hybrid instrument provides time domain (TD) and continuous wave (CW) DOT at 64 source fiber positions. The TD diffuse optical spectroscopy with PMT- detection produces low-resolution images of absolute tissue scattering and absorption while the spatially dense array of CCD-coupled detector fibers (108 detectors) provides higher-resolution CW images of relative tissue optical properties. Reconstruction of the tissue optical properties, along with total hemoglobin concentration and tissue oxygen saturation, is performed using the TOAST software suite. Comparison of the spatially-dense DOT images and MR images allows for a robust validation of DOT against an accepted clinical modality. Additionally, the structural information from co-registered MR images is used as a spatial prior to improve the quality of the functional optical images and provide more accurate quantification of the optical and hemodynamic properties of tumors. We also present an optical-only imaging system that provides frequency domain (FD) DOT at 209 source positions with full CCD detection and incorporates optical fringe projection profilometry to determine the breast boundary. This profilometry serves as a spatial constraint, improving the quality of the DOT reconstructions while retaining the benefits of an optical-only device. We present initial images from both human subjects and phantoms to display the utility of high spatial density data and multi-modal information in DOT reconstruction with the two systems.

  13. A statistical mechanical theory for a two-dimensional model of water

    PubMed Central

    Urbic, Tomaz; Dill, Ken A.

    2010-01-01

    We develop a statistical mechanical model for the thermal and volumetric properties of waterlike fluids. Each water molecule is a two-dimensional disk with three hydrogen-bonding arms. Each water interacts with neighboring waters through a van der Waals interaction and an orientation-dependent hydrogen-bonding interaction. This model, which is largely analytical, is a variant of the Truskett and Dill (TD) treatment of the “Mercedes-Benz” (MB) model. The present model gives better predictions than TD for hydrogen-bond populations in liquid water by distinguishing strong cooperative hydrogen bonds from weaker ones. We explore properties versus temperature T and pressure p. We find that the volumetric and thermal properties follow the same trends with T as real water and are in good general agreement with Monte Carlo simulations of MB water, including the density anomaly, the minimum in the isothermal compressibility, and the decreased number of hydrogen bonds for increasing temperature. The model reproduces that pressure squeezes out water’s heat capacity and leads to a negative thermal expansion coefficient at low temperatures. In terms of water structuring, the variance in hydrogen-bonding angles increases with both T and p, while the variance in water density increases with T but decreases with p. Hydrogen bonding is an energy storage mechanism that leads to water’s large heat capacity (for its size) and to the fragility in its cagelike structures, which are easily melted by temperature and pressure to a more van der Waals-like liquid state. PMID:20550408

  14. A statistical mechanical theory for a two-dimensional model of water

    NASA Astrophysics Data System (ADS)

    Urbic, Tomaz; Dill, Ken A.

    2010-06-01

    We develop a statistical mechanical model for the thermal and volumetric properties of waterlike fluids. Each water molecule is a two-dimensional disk with three hydrogen-bonding arms. Each water interacts with neighboring waters through a van der Waals interaction and an orientation-dependent hydrogen-bonding interaction. This model, which is largely analytical, is a variant of the Truskett and Dill (TD) treatment of the "Mercedes-Benz" (MB) model. The present model gives better predictions than TD for hydrogen-bond populations in liquid water by distinguishing strong cooperative hydrogen bonds from weaker ones. We explore properties versus temperature T and pressure p. We find that the volumetric and thermal properties follow the same trends with T as real water and are in good general agreement with Monte Carlo simulations of MB water, including the density anomaly, the minimum in the isothermal compressibility, and the decreased number of hydrogen bonds for increasing temperature. The model reproduces that pressure squeezes out water's heat capacity and leads to a negative thermal expansion coefficient at low temperatures. In terms of water structuring, the variance in hydrogen-bonding angles increases with both T and p, while the variance in water density increases with T but decreases with p. Hydrogen bonding is an energy storage mechanism that leads to water's large heat capacity (for its size) and to the fragility in its cagelike structures, which are easily melted by temperature and pressure to a more van der Waals-like liquid state.

  15. A statistical mechanical theory for a two-dimensional model of water.

    PubMed

    Urbic, Tomaz; Dill, Ken A

    2010-06-14

    We develop a statistical mechanical model for the thermal and volumetric properties of waterlike fluids. Each water molecule is a two-dimensional disk with three hydrogen-bonding arms. Each water interacts with neighboring waters through a van der Waals interaction and an orientation-dependent hydrogen-bonding interaction. This model, which is largely analytical, is a variant of the Truskett and Dill (TD) treatment of the "Mercedes-Benz" (MB) model. The present model gives better predictions than TD for hydrogen-bond populations in liquid water by distinguishing strong cooperative hydrogen bonds from weaker ones. We explore properties versus temperature T and pressure p. We find that the volumetric and thermal properties follow the same trends with T as real water and are in good general agreement with Monte Carlo simulations of MB water, including the density anomaly, the minimum in the isothermal compressibility, and the decreased number of hydrogen bonds for increasing temperature. The model reproduces that pressure squeezes out water's heat capacity and leads to a negative thermal expansion coefficient at low temperatures. In terms of water structuring, the variance in hydrogen-bonding angles increases with both T and p, while the variance in water density increases with T but decreases with p. Hydrogen bonding is an energy storage mechanism that leads to water's large heat capacity (for its size) and to the fragility in its cagelike structures, which are easily melted by temperature and pressure to a more van der Waals-like liquid state.

  16. Plasma assisted molecular beam epitaxy growth and effect of varying buffer thickness on the formation of ultra-thin In{sub 0.17}Al{sub 0.83}N/GaN heterostructure on Si(111)

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Chowdhury, Subhra, E-mail: subhra1109@gmail.com; Biswas, Dhrubes; Department of E and E C E, Indian Institute of Technology Kharagpur, Kharagpur 721302

    2015-02-23

    This work reports on the detailed plasma-assisted molecular beam epitaxy (PAMBE) growth of ultra-thin In{sub 0.17}Al{sub 0.83}N/GaN heterostructures on Si(111) substrate with three different buffer thickness (600 nm, 400 nm, and 200 nm). Growth through critical optimization of growth conditions is followed by the investigation of impact of varying buffer thickness on the formation of ultra-thin 1.5 nm, In{sub 0.17}Al{sub 0.83}N–1.25 nm, GaN–1.5 nm, In{sub 0.17}Al{sub 0.83}N heterostructure, in terms of threading dislocation (TD) density. Analysis reveals a drastic reduction of TD density from the order 10{sup 10 }cm{sup −2} to 10{sup 8 }cm{sup −2} with increasing buffer thickness resulting smooth ultra-thin active region for thick buffer structure.more » Increasing strain with decreasing buffer thickness is studied through reciprocal space mapping analysis. Surface morphology through atomic force microscopy analysis also supports our study by observing an increase of pits and root mean square value (0.89 nm, 1.2 nm, and 1.45 nm) with decreasing buffer thickness which are resulted due to the internal strain and TDs.« less

  17. Theoretical Calculation of the Electron Transport Parameters and Energy Distribution Function for CF3I with noble gases mixtures using Monte Carlo simulation program

    NASA Astrophysics Data System (ADS)

    Jawad, Enas A.

    2018-05-01

    In this paper, The Monte Carlo simulation program has been used to calculation the electron energy distribution function (EEDF) and electric transport parameters for the gas mixtures of The trif leoroiodo methane (CF3I) ‘environment friendly’ with a noble gases (Argon, Helium, kryptos, Neon and Xenon). The electron transport parameters are assessed in the range of E/N (E is the electric field and N is the gas number density of background gas molecules) between 100 to 2000Td (1 Townsend = 10-17 V cm2) at room temperature. These parameters, namely are electron mean energy (ε), the density –normalized longitudinal diffusion coefficient (NDL) and the density –normalized mobility (μN). In contrast, the impact of CF3I in the noble gases mixture is strongly apparent in the values for the electron mean energy, the density –normalized longitudinal diffusion coefficient and the density –normalized mobility. Note in the results of the calculation agreed well with the experimental results.

  18. Thiamine Deficiency Induces Anorexia by Inhibiting Hypothalamic AMPK

    PubMed Central

    Liu, Mei; Alimov, Alexander; Wang, Haiping; Frank, Jacqueline A.; Katz, Wendy; Xu, Mei; Ke, Zun-Ji; Luo, Jia

    2014-01-01

    Obesity and eating disorders are prevailing health concerns worldwide. It is important to understand the regulation of food intake and energy metabolism. Thiamine (vitamin B1) is an essential nutrient. Thiamine deficiency (TD) can cause a number of disorders in humans, such as Beriberi and Wernicke-Korsakoff syndrome. We demonstrated here that TD caused anorexia in C57BL/6 mice. After feeding a TD diet for 16 days, the mice displayed a significant decrease in food intake and an increase in resting energy expenditure (REE), which resulted in a severe weight loss. At the 22nd day, the food intake was reduced by 69% and 74% for male and female mice, respectively in TD group. The REE increased by 9 folds in TD group. The loss of body weight (17–24%) was similar between male and female animals and mainly resulted from the reduction of fat mass (49% decrease). Re-supplementation of thiamine (benfotiamine) restored animal's appetite, leading to a total recovery of body weight. The hypothalamic AMPK is a critical regulator of food intake. TD inhibited the phosphorylation of AMPK in the arcuate nucleus (ARN) and paraventricular nucleus (PVN) of the hypothalamus without affecting its expression. TD-induced inhibition of AMPK phosphorylation was reversed once thiamine was re-supplemented. In contrast, TD increased AMPK phosphorylation in the skeletal muscle and upregulated the uncoupling protein (UCP)-1 in brown adipose tissues which was consistent with increased basal energy expenditure. Re-administration of thiamine stabilized AMPK phosphorylation in the skeletal muscle as well as energy expenditure. Taken together, TD may induce anorexia by inhibiting hypothalamic AMPK activity. With a simultaneous increase in energy expenditure, TD caused an overall body weight loss. The results suggest that the status of thiamine levels in the body may affect food intake and body weight. PMID:24607345

  19. Productivity, impact, and collaboration differences between transdisciplinary and traditionally trained doctoral students: A comparison of publication patterns.

    PubMed

    Keck, Anna-Sigrid; Sloane, Stephanie; Liechty, Janet M; Fiese, Barbara H; Donovan, Sharon M

    2017-01-01

    Transdisciplinary (TD) approaches are increasingly used to address complex public health problems such as childhood obesity. Compared to traditional grant-funded scientific projects among established scientists, those designed around a TD, team-based approach yielded greater publication output after three to five years. However, little is known about how a TD focus throughout graduate school training may affect students' publication-related productivity, impact, and collaboration. The objective of this study was to compare the publication patterns of students in traditional versus TD doctoral training programs. Productivity, impact, and collaboration of peer-reviewed publications were compared between traditional (n = 25) and TD (n = 11) students during the first five years of the TD program. Statistical differences were determined by t-test or chi square test at p < 0.05. The publication rate for TD students was 5.2 ± 10.1 (n = 56) compared to 3.6 ± 4.5 per traditional student (n = 82). Publication impact indicators were significantly higher for TD students vs. traditional students: 5.7 times more citations in Google Scholar, 6.1 times more citations in Scopus, 1.3 times higher journal impact factors, and a 1.4 times higher journal h-index. Collaboration indicators showed that publications by TD students had significantly more co-authors (1.3 times), and significantly more disciplines represented among co-authors (1.3 times), but not significantly more organizations represented per publication compared to traditional students. In conclusion, compared to doctoral students in traditional programs, TD students published works that were accepted into higher impact journals, were more frequently cited, and had more cross-disciplinary collaborations.

  20. Productivity, impact, and collaboration differences between transdisciplinary and traditionally trained doctoral students: A comparison of publication patterns

    PubMed Central

    Sloane, Stephanie; Liechty, Janet M.; Fiese, Barbara H.; Donovan, Sharon M.

    2017-01-01

    Transdisciplinary (TD) approaches are increasingly used to address complex public health problems such as childhood obesity. Compared to traditional grant-funded scientific projects among established scientists, those designed around a TD, team-based approach yielded greater publication output after three to five years. However, little is known about how a TD focus throughout graduate school training may affect students’ publication-related productivity, impact, and collaboration. The objective of this study was to compare the publication patterns of students in traditional versus TD doctoral training programs. Productivity, impact, and collaboration of peer-reviewed publications were compared between traditional (n = 25) and TD (n = 11) students during the first five years of the TD program. Statistical differences were determined by t-test or chi square test at p < 0.05. The publication rate for TD students was 5.2 ± 10.1 (n = 56) compared to 3.6 ± 4.5 per traditional student (n = 82). Publication impact indicators were significantly higher for TD students vs. traditional students: 5.7 times more citations in Google Scholar, 6.1 times more citations in Scopus, 1.3 times higher journal impact factors, and a 1.4 times higher journal h-index. Collaboration indicators showed that publications by TD students had significantly more co-authors (1.3 times), and significantly more disciplines represented among co-authors (1.3 times), but not significantly more organizations represented per publication compared to traditional students. In conclusion, compared to doctoral students in traditional programs, TD students published works that were accepted into higher impact journals, were more frequently cited, and had more cross-disciplinary collaborations. PMID:29244832

  1. Antimicrobials Increase Travelers' Risk of Colonization by Extended-Spectrum Betalactamase-Producing Enterobacteriaceae

    PubMed Central

    Kantele, Anu; Lääveri, Tinja; Mero, Sointu; Vilkman, Katri; Pakkanen, Sari H.; Ollgren, Jukka; Antikainen, Jenni; Kirveskari, Juha

    2015-01-01

    Background. More than 300 million travelers visit regions with poor hygiene annually. A significant percentage of them become colonized by resistant intestinal bacteria such as extended-spectrum beta-lactamase–producing Enterobacteriaceae (ESBL-PE) and may transmit the strains to others and to medical care settings when they return home. Despite the threats to global healthcare caused by an upsurge in antimicrobial resistance, no effort has been centered on prevention of colonization while traveling. Methods. Stool samples were collected from 430 Finns before and after traveling outside Scandinavia. All specimens were analyzed for ESBL- and carbapenemase-producing Enterobacteriaceae (CPE). Questionnaires were used to survey volunteers about use of antimicrobials as well as other potential risk factors. The results were subjected to multivariable analysis. Results. Twenty-one percent (90/430) of the travelers became colonized by ESBL-PE and none by CPE. Geographic region, occurrence of travelers' diarrhea (TD), age, and use of antimicrobial (AB) for TD were identified as independent risk factors predisposing to contracting ESBL-PE. Eleven percent of those in subgroup TD−AB−, 21% in TD+AB−, and 37% in TD+AB+ acquired ESBL-PE. The risk proved to be highest in South Asia (46%); 23% became colonized in subgroup TD−AB−, 47% in TD+AB−, and 80% in TD+AB+. In Southeast Asia, the rates were 14%, 37%, and 69%, respectively. Conclusions. TD and antimicrobials for TD proved to be independent risk factors, with up to 80% of TD+AB+ travelers contracting ESBL-PE. In modern pre-travel counseling for those visiting high-risk regions, travelers should be advised against taking antibiotics for mild or moderate TD. PMID:25613287

  2. Double trouble: Co-occurrence of testosterone deficiency and body fatness associated with all-cause mortality in US men.

    PubMed

    Lopez, D S; Qiu, X; Advani, S; Tsilidis, K K; Khera, M; Kim, J; Morgentaler, A; Wang, R; Canfield, S

    2018-01-01

    Testosterone deficiency (TD, total testosterone ≤350 ng/dL [12.15 nmol L -1 ]) and obesity epidemic are growing in parallel in the United States. Yet, the sequelae of TD and obesity on the risk of mortality remain unclear. To investigate whether the co-occurrence of TD and overall obesity (body mass index ≥30 kg/m 2 ), and abdominal obesity (waist circumference ≥102 cm), is associated with a risk of all-cause mortality in American men. The data were obtained from the NHANES 1999-2004 and the Linked Mortality File (December 31, 2011). A total of 948 participants aged ≥20 years old with endogenous sex hormones and adiposity measurements data were included in this study. Over a median of 9.5 years of follow-up, 142 men died of any cause in this cohort. Multivariable analysis showed a 2.60 fold increased risk of death among men with TD compared with men without TD (Hazard Ratio [HR] = 2.60; 95% confidence interval [CI] = 1.20-5.80). No evidence for interaction between TD and overall or abdominal obesity with risk of death (P interaction ≥ .80). However, only after comparing men with TD and abdominal obesity with men without TD and no abdominal obesity, we found a 3.30 fold increased risk of death (HR = 3.30, 95% CI = 1.21-8.71). Men with co-occurrence of TD and abdominal obesity have a higher risk of mortality. The effect of co-occurrence of TD and abdominal obesity should be further explored with a larger and longer follow-up time study. © 2017 John Wiley & Sons Ltd.

  3. Oral Challenge with Wild-Type Salmonella Typhi Induces Distinct Changes in B Cell Subsets in Individuals Who Develop Typhoid Disease.

    PubMed

    Toapanta, Franklin R; Bernal, Paula J; Fresnay, Stephanie; Magder, Laurence S; Darton, Thomas C; Jones, Claire; Waddington, Claire S; Blohmke, Christoph J; Angus, Brian; Levine, Myron M; Pollard, Andrew J; Sztein, Marcelo B

    2016-06-01

    A novel human oral challenge model with wild-type Salmonella Typhi (S. Typhi) was recently established by the Oxford Vaccine Group. In this model, 104 CFU of Salmonella resulted in 65% of participants developing typhoid fever (referred here as typhoid diagnosis -TD-) 6-9 days post-challenge. TD was diagnosed in participants meeting clinical (oral temperature ≥38°C for ≥12h) and/or microbiological (S. Typhi bacteremia) endpoints. Changes in B cell subpopulations following S. Typhi challenge remain undefined. To address this issue, a subset of volunteers (6 TD and 4 who did not develop TD -NoTD-) was evaluated. Notable changes included reduction in the frequency of B cells (cells/ml) of TD volunteers during disease days and increase in plasmablasts (PB) during the recovery phase (>day 14). Additionally, a portion of PB of TD volunteers showed a significant increase in activation (CD40, CD21) and gut homing (integrin α4β7) molecules. Furthermore, all BM subsets of TD volunteers showed changes induced by S. Typhi infections such as a decrease in CD21 in switched memory (Sm) CD27+ and Sm CD27- cells as well as upregulation of CD40 in unswitched memory (Um) and Naïve cells. Furthermore, changes in the signaling profile of some BM subsets were identified after S. Typhi-LPS stimulation around time of disease. Notably, naïve cells of TD (compared to NoTD) volunteers showed a higher percentage of cells phosphorylating Akt suggesting enhanced survival of these cells. Interestingly, most these changes were temporally associated with disease onset. This is the first study to describe differences in B cell subsets directly related to clinical outcome following oral challenge with wild-type S. Typhi in humans.

  4. Isolation and molecular characterization of a novel WIN1/SHN1 ethylene-responsive transcription factor TdSHN1 from durum wheat (Triticum turgidum. L. subsp. durum).

    PubMed

    Djemal, Rania; Khoudi, Habib

    2015-11-01

    Over the last decade, APETALA2/Ethylene Responsive Factor (AP2/ERF) proteins have become the subject of intensive research activity due to their involvement in a variety of biological processes. This research led to the identification of AP2/ERF genes in many species; however, little is known about these genes in durum wheat, one of the most important cereal crops in the world. In this study, a new member of the AP2/ERF transcription factor family, designated TdSHN1, was isolated from durum wheat using thermal asymetric interlaced PCR (TAIL-PCR) method. Protein sequence analysis showed that TdSHN1 contained an AP2/ERF domain of 63 amino acids and a putative nuclear localization signal (NLS). Phylogenetic analysis showed that TdSHN1 belongs to a group Va protein in the ERF subfamily which contains the Arabidopsis ERF proteins (SHN1, SHN2, and SHN3). Expression of TdSHN1 was strongly induced by salt, drought, abscisic acid (ABA), and cold. In planta, TdSHN1 protein was able to activate the transcription of GUS reporter gene driven by the GCC box and DRE element sequences. In addition, TdSHN1 was targeted to the nucleus when transiently expressed in tobacco epidermal cells. In transgenic yeast, overexpression of TdSHN1 increased tolerance to multiple abiotic stresses. Taken together, the results showed that TdSHN1 encodes an abiotic stress-inducible, transcription factor which confers abiotic stress tolerance in yeast. TdSHN1 is therefore a promising candidate for improvement of biotic and abiotic stress tolerance in wheat as well as other crops.

  5. Methacrylate-Stitched β-Cyclodextrin Embedded with Nanogold/Nanotitania: A Skin Adhesive Device for Enhanced Transdermal Drug Delivery.

    PubMed

    Anirudhan, T S; Nair, Syam S; Sasidharan, Athira V

    2017-12-27

    Transdermal (TD) drug delivery is a more attractive technique for drug delivery compared to oral and intravenous injection. However, the permeation of drug molecules across the skin is difficult due to the presence of highly ordered lipid barrier. This study details the development of a novel TD system, which has the potential to simultaneously enhance the skin permeability and adhesion behavior. Ibuprofen (IP) was selected as model drug. The ability of gold nanoparticle (AuNP) and hydrophobic titanium nanotube (TNT) to enhance the skin permeability was explored. Additionally, β-cyclodextrin (βCD), which can exceptionally encapsulate poorly water-soluble drugs, is grafted with methacrylates to improve the skin adhesion property. Finally, Au-TNT nanocomposite was deposited onto methacrylate-grafted βCD matrix. The developed material was characterized through NMR spectroscopy, infrared spectroscopy, scanning electron microscopy, transmission electron microscopy, X-ray diffraction, and Raman spectroscopy. The characteristics of the film, including water vapor permeability (WVP), thermomechanical properties, etc., were examined in terms of Au-TNT content. The TD delivery of IP with different concentrations of Au-TNT was evaluated via an in vitro skin permeation study through rat skin. It is revealed that the prepared TD film exhibited an improved drug-delivery performance due to the synergistic action of AuNP and hydrophobic TNT. The cumulative percent of IP delivered across the skin is extremely depending on nanofiller content, lipophilicity, and thickness of the membrane, and the device incorporated with 4.0% Au-TNT displayed the best performance. In addition, a study on storage stability was performed by storing the films for 2 months at different temperatures. The study revealed that the device possessed excellent storage stability when stored at low temperature. The developed film offers excellent WVP, drug encapsulation efficiency, thermomechanical properties, and skin adhesion behavior. Moreover, the device was cosmetically attractive, noncytotoxic, and resistant to microbial growth and hence extremely reliable for skin application. The developed skin permeation strategy may open new avenues in TD drug delivery.

  6. The Association between Baseline Subjective Anxiety Rating and Changes in Cardiac Autonomic Nervous Activity in Response to Tryptophan Depletion in Healthy Volunteers

    PubMed Central

    Hsiao, Chih Yin; Tsai, Hsin Chun; Chi, Mei Hung; Chen, Kao Chin; Chen, Po See; Lee, I Hui; Yeh, Tzung Lieh; Yang, Yen Kuang

    2016-01-01

    Abstract The aim of this study was to investigate the influence of serotonin on anxiety and autonomic nervous system (ANS) function; the correlation between subjective anxiety rating and changes of ANS function following tryptophan depletion (TD) in healthy volunteers was examined. Twenty-eight healthy participants, consisting of 15 females and 13 males, with an average age of 33.3 years, were recruited. Baseline Chinese Symptom Checklist-90-Revised and ANS function measurements were taken. TD was carried out on the testing day, and participants provided blood samples right before and 5 hours after TD. ANS function, somatic symptoms, and Visual Analogue Scales (VASs) were determined after TD. Wilcoxon signed rank test and Spearman ρ correlation were adapted for analyses of the results. The TD procedure reduced total and free plasma tryptophan effectively. After TD, the sympathetic nervous activity increased and parasympathetic nervous activity decreased. Baseline anxiety ratings positively correlated with post-TD changes in sympathetic nervous activity, VAS ratings, and physical symptoms. However, a negative correlation with post-TD changes in parasympathetic nervous activity was found. The change in ANS function after TD was associated with the severity of anxiety in healthy volunteers. This supports the fact that the effect of anxiety on heart rate variability is related to serotonin vulnerability. Furthermore, it also shows that the subjective anxiety rating has a biological basis related to serotonin. PMID:27175645

  7. The Association between Baseline Subjective Anxiety Rating and Changes in Cardiac Autonomic Nervous Activity in Response to Tryptophan Depletion in Healthy Volunteers.

    PubMed

    Hsiao, Chih Yin; Tsai, Hsin Chun; Chi, Mei Hung; Chen, Kao Chin; Chen, Po See; Lee, I Hui; Yeh, Tzung Lieh; Yang, Yen Kuang

    2016-05-01

    The aim of this study was to investigate the influence of serotonin on anxiety and autonomic nervous system (ANS) function; the correlation between subjective anxiety rating and changes of ANS function following tryptophan depletion (TD) in healthy volunteers was examined. Twenty-eight healthy participants, consisting of 15 females and 13 males, with an average age of 33.3 years, were recruited.Baseline Chinese Symptom Checklist-90-Revised and ANS function measurements were taken. TD was carried out on the testing day, and participants provided blood samples right before and 5 hours after TD. ANS function, somatic symptoms, and Visual Analogue Scales (VASs) were determined after TD. Wilcoxon signed rank test and Spearman ρ correlation were adapted for analyses of the results.The TD procedure reduced total and free plasma tryptophan effectively. After TD, the sympathetic nervous activity increased and parasympathetic nervous activity decreased. Baseline anxiety ratings positively correlated with post-TD changes in sympathetic nervous activity, VAS ratings, and physical symptoms. However, a negative correlation with post-TD changes in parasympathetic nervous activity was found.The change in ANS function after TD was associated with the severity of anxiety in healthy volunteers. This supports the fact that the effect of anxiety on heart rate variability is related to serotonin vulnerability. Furthermore, it also shows that the subjective anxiety rating has a biological basis related to serotonin.

  8. Rate equation analysis of hydrogen uptake on Si (100) surfaces

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Inanaga, S.; Rahman, F.; Khanom, F.

    2005-09-15

    We have studied the uptake process of H on Si (100) surfaces by means of rate equation analysis. Flowers' quasiequilibrium model for adsorption and desorption of H [M. C. Flowers, N. B. H. Jonathan, A. Morris, and S. Wright, Surf. Sci. 396, 227 (1998)] is extended so that in addition to the H abstraction (ABS) and {beta}{sub 2}-channel thermal desorption (TD) the proposed rate equation further includes the adsorption-induced desorption (AID) and {beta}{sub 1}-TD. The validity of the model is tested by the experiments of ABS and AID rates in the reaction system H+D/Si (100). Consequently, we find it canmore » well reproduce the experimental results, validating the proposed model. We find the AID rate curve as a function of surface temperature T{sub s} exhibits a clear anti-correlation with the bulk dangling bond density versus T{sub s} curve reported in the plasma-enhanced chemical vapor deposition (CVD) for amorphous Si films. The significance of the H chemistry in plasma-enhanced CVD is discussed.« less

  9. Photo-physics study of an hydroxy-quinoline derivative as inhibitor of Pim-1 kinase: ultraviolet-visible linear dichroism spectroscopy and quantum chemical calculations.

    PubMed

    Lamhasni, T; Ait Lyazidi, S; Hnach, M; Haddad, M; Desmaële, D; Spanget-Larsen, J; Nguyen, D D; Ducasse, L

    2013-09-01

    The photophysical properties of the antiviral 7-nicotinoyl-styrylquinoline (MB96) were investigated by means of UV-Vis linear dichroism (LD) spectroscopy on molecular samples aligned in stretched polyvinylalcohol (PVA), supported by time dependent density functional theory (TD-DFT) calculations. Experimentally, the directions of the transitions moments with respect to the long axis of the molecule were deduced from the orientation K factors, determined by means of "trial-and-error" procedure. The absorption spectrum presents two parts. The main transition in the lowest energy part, observed around 365 nm and showing the highest K value 0.8, is longitudinally in-plane polarized. The highest energy part which is extended between 230 and 320 nm, large, diffuse, and of weak intensity, shows estimated K values between 0.2 and 0.5. This complex structure is transversally polarized with some contamination by the longitudinal character of the first strong band. The TD-DFT results agree fairly well with the LD measurements. Copyright © 2013 Elsevier B.V. All rights reserved.

  10. See Also:Mechanics of Cohesive-frictional MaterialsCopyright © 2004 John Wiley & Sons, Ltd.Get Sample Copy

  11. Recommend to Your Librarian
    12. E-MailPrint

  1. Development of Hot and Cold Executive Function in Boys and Girls With ADHD.

    PubMed

    Skogli, Erik Winther; Andersen, Per Normann; Hovik, Kjell Tore; Øie, Merete

    2017-02-01

    To investigate the development of executive function with pronounced emotional salience (hot EF) and less pronounced emotional salience (cold EF) in boys and girls with ADHD relative to typically developing (TD) children. Seventy-five children with ADHD and 47 TD children were assessed with hot and cold EF tests at baseline and after 2 years. Despite considerable maturation, the ADHD group remained impaired on all cold EF tests relative to TD children after 2 years. There was no effect of gender on cold EF test results. Females with ADHD outperformed TD counterparts on hot EF at baseline. Females with ADHD showed deteriorating hot EF performance, while TD counterparts showed improved hot EF performance across time. Enduring cold EF impairments after 2 years may reflect stable phenotypic traits in children with ADHD. Results indicate divergent developmental trajectories of hot EF in girls with ADHD relative to TD counterparts.

  2. Review of FD-TD numerical modeling of electromagnetic wave scattering and radar cross section

    NASA Technical Reports Server (NTRS)

    Taflove, Allen; Umashankar, Korada R.

    1989-01-01

    Applications of the finite-difference time-domain (FD-TD) method for numerical modeling of electromagnetic wave interactions with structures are reviewed, concentrating on scattering and radar cross section (RCS). A number of two- and three-dimensional examples of FD-TD modeling of scattering and penetration are provided. The objects modeled range in nature from simple geometric shapes to extremely complex aerospace and biological systems. Rigorous analytical or experimental validatons are provided for the canonical shapes, and it is shown that FD-TD predictive data for near fields and RCS are in excellent agreement with the benchmark data. It is concluded that with continuing advances in FD-TD modeling theory for target features relevant to the RCS problems and in vector and concurrent supercomputer technology, it is likely that FD-TD numerical modeling will occupy an important place in RCS technology in the 1990s and beyond.

  3. See Also:Mechanics of Cohesive-frictional MaterialsCopyright © 2004 John Wiley & Sons, Ltd.Get Sample Copy

  4. Recommend to Your Librarian
    5. E-MailPrint

  1. Inconvenience due to travelers' diarrhea: a prospective follow-up study.

    PubMed

    Soonawala, Darius; Vlot, Jessica A; Visser, Leo G

    2011-11-20

    Limited data exist documenting the degree to which travelers are inconvenienced by travelers' diarrhea (TD). We performed a prospective follow-up study at the travel clinic of Leiden University Medical Center in The Netherlands to determine the degree of inconvenience and to determine how experiencing TD affects travelers' perception. Healthy adults who intended to travel to the (sub)tropics for less than two months were invited to take part. Participants filled out a web-based questionnaire before departure and after returning home. TD was defined as three or more unformed stools during a 24-hour period. 390 of 776 Eligible travelers completed both questionnaires. Participants' median age was 31 years and mean travel duration 23 days. Of 160 travelers who contracted TD (incidence proportion 41%, median duration of TD episode 2.5 days) the majority (107/160, 67%) could conduct their activity program as planned despite having diarrhea. However, 21% (33/160) were forced to alter their program and an additional 13% (20/160) were confined to their accommodation for one or more daylight days; 53 travelers (33%) used loperamide and 14 (9%) an antibiotic. Eight travelers (5%) consulted a physician for the diarrheal illness. When asked about the degree of inconvenience brought on by the diarrheal illness, 39% categorized it as minor or none at all, 34% as moderate and 27% as large or severe. In those who regarded the episode of TD a major inconvenience, severity of symptoms was greater and use of treatment and necessity to alter the activity program were more common. Travelers who contracted travelers' diarrhea considered it less of a problem in retrospect than they had thought it would be before departure. Conventional definitions of TD encompass many mild cases of TD (in our study at least a third of all cases) for which treatment is unlikely to provide a significant health benefit. By measuring the degree of inconvenience brought on by TD, researchers and policy makers may be able to better distinguish 'significant TD' from mild TD, thus allowing for a more precise estimation of the size of the target population for vaccination or stand-by antibiotic prescription and of the benefit of such measures.

  2. Comparative Analysis of WRKY Genes Potentially Involved in Salt Stress Responses in Triticum turgidum L. ssp. durum.

    PubMed

    Yousfi, Fatma-Ezzahra; Makhloufi, Emna; Marande, William; Ghorbel, Abdel W; Bouzayen, Mondher; Bergès, Hélène

    2016-01-01

    WRKY transcription factors are involved in multiple aspects of plant growth, development and responses to biotic stresses. Although they have been found to play roles in regulating plant responses to environmental stresses, these roles still need to be explored, especially those pertaining to crops. Durum wheat is the second most widely produced cereal in the world. Complex, large and unsequenced genomes, in addition to a lack of genomic resources, hinder the molecular characterization of tolerance mechanisms. This paper describes the isolation and characterization of five TdWRKY genes from durum wheat ( Triticum turgidum L . ssp. durum ). A PCR-based screening of a T. turgidum BAC genomic library using primers within the conserved region of WRKY genes resulted in the isolation of five BAC clones. Following sequencing fully the five BACs, fine annotation through Triannot pipeline revealed 74.6% of the entire sequences as transposable elements and a 3.2% gene content with genes organized as islands within oceans of TEs. Each BAC clone harbored a TdWRKY gene. The study showed a very extensive conservation of genomic structure between TdWRKYs and their orthologs from Brachypodium, barley, and T. aestivum . The structural features of TdWRKY proteins suggested that they are novel members of the WRKY family in durum wheat. TdWRKY1/2/4, TdWRKY3, and TdWRKY5 belong to the group Ia, IIa, and IIc, respectively. Enrichment of cis -regulatory elements related to stress responses in the promoters of some TdWRKY genes indicated their potential roles in mediating plant responses to a wide variety of environmental stresses. TdWRKY genes displayed different expression patterns in response to salt stress that distinguishes two durum wheat genotypes with contrasting salt stress tolerance phenotypes. TdWRKY genes tended to react earlier with a down-regulation in sensitive genotype leaves and with an up-regulation in tolerant genotype leaves. The TdWRKY transcripts levels in roots increased in tolerant genotype compared to sensitive genotype. The present results indicate that these genes might play some functional role in the salt tolerance in durum wheat.

  3. Survival After Surgical Treatment of Lung Cancer Arising in the Population Exposed to Illegal Dumping of Toxic Waste in the Land of Fires ('Terra dei Fuochi') of Southern Italy.

    PubMed

    Rocco, Gaetano; Petitti, Tommasangelo; Martucci, Nicola; Piccirillo, Maria Carmela; LA Rocca, Antonello; LA Manna, Carmine; DE Luca, Giuseppe; Morabito, Alessandro; Chirico, Andrea; Franco, Renato; Accardo, Rosanna; Normanno, Nicola; Botti, Gerardo; Lodato, Sergio; Ciliberto, Gennaro; Pedicini, Tonino; Giordano, Antonio

    2016-05-01

    Terra dei Fuochi (TdF), the so-called 'Land of Fires' in Southern Italy, is an agricultural territory characterized by illegal dumping of toxic waste known to occur since the 1980s. It is unknown whether prognosis of patients developing cancer and living in that area may differ compared to those living in areas not exposed to this specific type of pollution. We retrospectively analyzed the 5-year survival rates of patients originating from the TdF diagnosed with lung cancer compared to patients from other areas. Patients consecutively operated on for non-small cell lung cancer (NSCLC) between November 2004 and April 2013 at the Division of Thoracic Surgery of the National Cancer Institute of Naples were eligible. The study outcome was overall survival (OS). In addition, the TdF and non-TdF groups were compared through propensity score matching (PSM). Overall, 439 patients with resectable NSCLC were operated on, 123 (28%) from the TdF and 316 (72%) from other referral centers of our catchment area. There were 301 males and 138 females; the median age of the entire surgical population was 65 years (range=25-83) years. Apart from a different prevalence of hypertension and underweight patients, preoperative factors were evenly distributed between the two groups. At univariate analysis, OS was not different between the TdF and non TdF group (median 72 and 68 months, respectively; p=0.75 log-rank test). Multivariable analysis confirmed that living in the TdF area had no prognostic impact (hazard ratio=1.05; 95% confidence interval=0.70-1.57; p=0.78) on OS. PSM confirmed no statistically significant difference of OS (hazard ratio=1.01, 95% confidence interval=0.67-1.52; p=0.93). Following surgery for lung cancer, TdF and non-TdF surgical candidates had similar long-term survival. Originating from the TdF does not seem to be associated with worse outcomes after surgical treatment of patients with lung cancer. Copyright© 2016 International Institute of Anticancer Research (Dr. John G. Delinassios), All rights reserved.

  4. Elemental and cooperative diffusion in a liquid, supercooled liquid and glass resolved

    NASA Astrophysics Data System (ADS)

    Cassar, Daniel R.; Lancelotti, Ricardo F.; Nuernberg, Rafael; Nascimento, Marcio L. F.; Rodrigues, Alisson M.; Diz, Luiza T.; Zanotto, Edgar D.

    2017-07-01

    The diffusion mechanisms controlling viscous flow, structural relaxation, liquid-liquid phase separation, crystal nucleation, and crystal growth in multicomponent glass-forming liquids are of great interest and relevance in physics, chemistry, materials, and glass science. However, the diffusing entities that control each of these important dynamic processes are still unknown. The main objective of this work is to shed some light on this mystery, advancing the knowledge on this phenomenon. For that matter, we measured the crystal growth rates, the viscosity, and lead diffusivities in PbSiO3 liquid and glass in a wide temperature range. We compared our measured values with published data covering 16 orders of magnitude. We suggest that above a certain temperature range Td (1.2Tg-1.3Tg), crystal growth and viscous flow are controlled by the diffusion of silicon and lead. Below this temperature, crystal growth and viscous flow are more sluggish than the diffusion of silicon and lead. Therefore, Td marks the temperature where decoupling between the (measured) cationic diffusivity and the effective diffusivities calculated from viscosity and crystal growth rates occurs. We reasonably propose that the nature or size of the diffusional entities controlling viscous flow and crystal growth below Td is quite different; the slowest is the one controlling viscous flow, but both processes require cooperative movements of some larger structural units rather than jumps of only one or a few isolated atoms.

  5. Mechanical property quantification of endothelial cells using scanning acoustic microscopy

    NASA Astrophysics Data System (ADS)

    Shelke, A.; Brand, S.; Kundu, T.; Bereiter-Hahn, J.; Blase, C.

    2012-04-01

    The mechanical properties of cells reflect dynamic changes of cellular organization which occur during physiologic activities like cell movement, cell volume regulation or cell division. Thus the study of cell mechanical properties can yield important information for understanding these physiologic activities. Endothelial cells form the thin inner lining of blood vessels in the cardiovascular system and are thus exposed to shear stress as well as tensile stress caused by the pulsatile blood flow. Endothelial dysfunction might occur due to reduced resistance to mechanical stress and is an initial step in the development of cardiovascular disease like, e.g., atherosclerosis. Therefore we investigated the mechanical properties of primary human endothelial cells (HUVEC) of different age using scanning acoustic microscopy at 1.2 GHz. The HUVECs are classified as young (tD < 90 h) and old (tD > 90 h) cells depending upon the generation time for the population doubling of the culture (tD). Longitudinal sound velocity and geometrical properties of cells (thickness) were determined using the material signature curve V(z) method for variable culture condition along spatial coordinates. The plane wave technique with normal incidence is assumed to solve two-dimensional wave equation. The size of the cells is modeled using multilayered (solid-fluid) system. The propagation of transversal wave and surface acoustic wave are neglected in soft matter analysis. The biomechanical properties of HUVEC cells are quantified in an age dependent manner.

  6. Interventions to prevent and control food-borne diseases associated with a reduction in traveler's diarrhea in tourists to Jamaica.

    PubMed

    Ashley, David V M; Walters, Christine; Dockery-Brown, Cheryl; McNab, André; Ashley, Deanna E C

    2004-01-01

    In 1996 a study found that approximately one in four tourists to Jamaica were affected with traveler's diarrhea (TD) during their stay. That year the Ministry of Health initiated a program for the prevention and control of TD. The aim of this ongoing program was to reduce attack rates of TD from 25% to 12% over a 5-year period by improving the environmental health and food safety standards of hotels. Hotel-based surveillance procedures for TD were implemented in sentinel hotels in Negril and Montego Bay in 1996, Ocho Rios in 1997, and Kingston in 1999. A structured program provided training and technical assistance to nurses, food and beverage staff, and environmental sanitation personnel in the implementation of Hazard Analysis Critical Control Point principles for monitoring food safety standards. The impact of interventions on TD was assessed in a survey of tourists departing from the international airport in Montego Bay in 1997-1998 and from the international airport in Kingston in 1999-2000. The impact of the training and technical assistance program on food safety standards and practices was assessed in hotels in Ocho Rios as of 1998 and in Kingston from 1999. At the end of May 2002, TD incidence rates were 72% lower than in 1996, when the Ministry of Health initiated its program for the prevention and control of TD. Both hotel surveillance data and airport surveillance data suggest that the vast majority of travelers to Kingston and southern regions are not afflicted with TD during their stay. The training and technical assistance program improved compliance to food safety standards over time. Interventions to prevent and control TD in visitors to Jamaica are positively associated with a reduction in TD in the visitor population and improvements in food safety standards and practices in hotels.

  7. Negative electro-mechanical windows are required for drug-induced Torsades de Pointes in the anesthetized guinea pig.

    PubMed

    Guns, P-J; Johnson, D M; Weltens, E; Lissens, J

    2012-09-01

    Assessment of the propensity of novel drugs to cause proarrhythmia is essential in the drug development process. It is increasingly recognized, however, that QT prolongation alone is an imperfect surrogate marker for Torsades de Pointes (TdP) arrhythmia prediction. In the present study we investigated the behavior of a novel surrogate marker for TdP, the electro-mechanical (E-M) window, prior to triggering of TdP episodes with sympathetic stimulation after administration of a number of reference compounds. Experiments were carried out in closed chest pentobarbital anesthetized guinea pigs. Test compounds were administered intravenously together with a specific I(Ks) blocker (JNJ303; 0.2 mgkg(-1)min(-1) for 3 min) and adrenaline (0.06 mgkg(-1)min(-1) for 2 min) was applied to trigger TdP. ECG, blood- and left ventricular pressure signals were measured continuously throughout the experiments. The E-M window i.e. the duration of the mechanical systole (QLVP(end) interval) minus the duration of the electrical activity (QT interval) was assessed for individual beats. Drugs with documented TdP liability (quinidine, haloperidol, domperidone, terfenadine, moxifloxacin, ciprofloxacin and dofetilide) produced TdP in the protocol after adrenaline infusion, whereas negative control compounds (verapamil, ranolazine, amiodarone and saline) did not cause TdP arrhythmia, even though increases in repolarization times were observed. TdP were typically preceded by large (greater than -50 ms) negative electro-mechanical windows and were accompanied by aftercontractions. The present study in anesthetized guinea pigs indicates that negative E-M windows are a prerequisite for sympathetically-driven TdP induction after the administration of various agents with known proarrhythmic potential. These data are a first step in the validation of this novel protocol; however we believe that this proarrhythmia model in small animals might be a valuable additional tool in the prediction of TdP risk of new chemical entities at the early stages of drug discovery. Copyright © 2012 Elsevier Inc. All rights reserved.

  8. The role of the Na+/Ca2+ exchanger, INa and ICaL in the genesis of dofetilide-induced torsades de pointes in isolated, AV-blocked rabbit hearts

    PubMed Central

    Farkas, Attila S; Makra, Péter; Csík, Norbert; Orosz, Szabolcs; Shattock, Michael J; Fülöp, Ferenc; Forster, Tamás; Csanády, Miklós; Papp, Julius Gy; Varró, András; Farkas, András

    2009-01-01

    Background and purpose: The Na+/Ca2+ exchanger (NCX) may contribute to triggered activity and transmural dispersion of repolarization, which are substrates of torsades de pointes (TdP) type arrhythmias. This study examined the effects of selective inhibition of the NCX by SEA0400 on the occurrence of dofetilide-induced TdP. Experimental approach: Effects of SEA0400 (1 µmol·L−1) on dofetilide-induced TdP was studied in isolated, Langendorff-perfused, atrioventricular (AV)-blocked rabbit hearts. To verify the relevance of the model, lidocaine (30 µmol·L−1) and verapamil (750 nmol·L−1) were also tested against dofetilide-induced TdP. Key results: Acute AV block caused a chaotic idioventricular rhythm and strikingly increased beat-to-beat variability of the RR and QT intervals. SEA0400 exaggerated the dofetilide-induced increase in the heart rate-corrected QT interval (QTc) and did not reduce the incidence of dofetilide-induced TdP [100% in the SEA0400 + dofetilide group vs. 75% in the dofetilide (100 nmol·L−1) control]. In the second set of experiments, verapamil further increased the dofetilide-induced QTc prolongation and neither verapamil nor lidocaine reduced the dofetilide-induced increase in the beat-to-beat variability of the QT interval. However, lidocaine decreased and verapamil prevented the development of dofetilide-induced TdP as compared with the dofetilide control (TdP incidence: 13%, 0% and 88% respectively). Conclusions and implications: Na+/Ca2+ exchanger does not contribute to dofetilide-induced TdP, whereas Na+ and Ca2+ channel activity is involved in TdP genesis in isolated, AV-blocked rabbit hearts. Neither QTc prolongation nor an increase in the beat-to-beat variability of the QT interval is a sufficient prerequisite of TdP genesis in rabbit hearts. PMID:19222480

  9. Initial Observations of Lingual Movement Characteristics of Children With Cerebral Palsy

    PubMed Central

    Arias, Carlos R.; Morita, Kristen; Richardson, Hannah

    2017-01-01

    Purpose This preliminary study compared the speech motor control of the tongue and jaw between children with cerebral palsy (CP) and their typically developing (TD) peers. Method Tongue tip and jaw movements of 4 boys with spastic CP and 4 age- and sex-matched TD peers were recorded using an electromagnetic articulograph during 10 repetitions of “Dad told stories today.” The duration, path distance, average speed, and speech movement stability of the movements were calculated for each repetition. Results The children with CP had longer durations than their TD peers. Children with CP had longer path distances and faster average speed as compared with their TD peers for both articulators. The TD group but not the CP group had longer path distances and faster average speeds for the tongue than the jaw. The CP group had reduced speech movement stability for the tongue as compared with their TD peers, but both groups had similar speech movement stability for the jaw. Conclusions Children with CP had impaired speech motor control of the tongue and jaw as compared with their TD peers, and these speech motor control deficits were more pronounced in the tongue tip than the jaw. PMID:28655047

  10. Sampling biases in datasets of historical mean air temperature over land.

    PubMed

    Wang, Kaicun

    2014-04-10

    Global mean surface air temperature (Ta) has been reported to have risen by 0.74°C over the last 100 years. However, the definition of mean Ta is still a subject of debate. The most defensible definition might be the integral of the continuous temperature measurements over a day (Td0). However, for technological and historical reasons, mean Ta over land have been taken to be the average of the daily maximum and minimum temperature measurements (Td1). All existing principal global temperature analyses over land rely heavily on Td1. Here, I make a first quantitative assessment of the bias in the use of Td1 to estimate trends of mean Ta using hourly Ta observations at 5600 globally distributed weather stations from the 1970s to 2013. I find that the use of Td1 has a negligible impact on the global mean warming rate. However, the trend of Td1 has a substantial bias at regional and local scales, with a root mean square error of over 25% at 5° × 5° grids. Therefore, caution should be taken when using mean Ta datasets based on Td1 to examine high resolution details of warming trends.

  11. Thiamine deficiency induces oxidative stress and exacerbates the plaque pathology in Alzheimer’s mouse model

    PubMed Central

    Karuppagounder, Saravanan S.; Xu, Hui; Shi, Qingli; Chen, Lian H.; Pedrini, Steve; Pechman, David; Baker, Harriet; Beal, M. Flint; Gandy, Sam E.; Gibson, Gary E.

    2009-01-01

    Mitochondrial dysfunction, oxidative stress and reductions in thiamine-dependent enzymes have been implicated in multiple neurological disorders including Alzheimer's disease (AD). Experimental thiamine deficiency (TD) is an established model for reducing the activities of thiamine-dependent enzymes in brain. TD diminishes thiamine dependent enzymes throughout the brain, but produces a time-dependent selective neuronal loss, glial activation, inflammation, abnormalities in oxidative metabolism and clusters of degenerating neurites in only specific thalamic regions. The present studies tested how TD alters brain pathology in Tg19959 transgenic mice over expressing a double mutant form of the amyloid precursor protein (APP). TD exacerbated amyloid plaque pathology in transgenic mice and enlarged the area occupied by plaques in cortex, hippocampus and thalamus by 50%, 200% and 200%, respectively. TD increased Aβ1–42 levels by about three-fold, β-CTF (C99) levels by 33% and β-secretase (BACE1) protein levels by 43%. TD induced inflammation in areas of plaque formation. Thus, the induction of mild impairment of oxidative metabolism, oxidative stress and inflammation induced by TD alters metabolism of APP and/or Aβ and promotes accumulation of plaques independent of neuron loss or neuritic clusters. PMID:18406011

  12. 19 CFR 4.75 - Incomplete manifest; incomplete export declarations; bond.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... Polish People's Republic (Including Danzig) Rumania South Yemen Union of Soviet Socialist Republics Viet Nam [T.D. 87-1, 52 FR 255, Jan. 5, 1987, as amended by T.D. 91-60, 56 FR 32085, July 15, 1991; T.D. 00...

  13. 75 FR 61243 - Proposed Collection; Comment Request for Regulation Project

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-10-04

    ... DEPARTMENT OF THE TREASURY Internal Revenue Service [REG-209626-93] (TD 8796) Proposed Collection... soliciting comments concerning an existing Final Regulation, REG-209626-93 (TD 8796), Notice, Consent, and... (TD 8796). Abstract: These regulations provide guidance concerning the notice consent requirements...

  14. TD-1792 versus Vancomycin for Treatment of Complicated Skin and Skin Structure Infections

    PubMed Central

    Potgieter, Peter D.; Li, Yu-Ping; Barriere, Steven L.; Churukian, Allan; Kingsley, Jeff; Corey, G. Ralph

    2012-01-01

    TD-1792 is a first-in-class glycopeptide-cephalosporin heterodimer that exhibits bactericidal activity against Gram-positive pathogens. We conducted a randomized, double-blind, active-control, phase II trial in patients with complicated skin and skin structure infections caused by suspected or confirmed Gram-positive organisms. Patients 18 to 65 years old were randomized to receive 7 to 14 days of either TD-1792 (2 mg/kg of body weight intravenously [i.v.] every 24 h [q24h]) or vancomycin (1 g i.v. q12h, with dosage regimens adjusted per site-specific procedures). A total of 197 patients were randomized and received at least one dose of study medication. Rates of clinical success at the test-of-cure evaluation were similar in all analysis populations. Among 170 clinically evaluable patients, cure rates were 91.7% and 90.7% in the TD-1792 and vancomycin groups, respectively (95% confidence interval [CI] of −7.9 to 9.7 for the difference). In microbiologically evaluable patients with methicillin-resistant Staphylococcus aureus at baseline (n = 75), cure rates were 94.7% in the TD-1792 group and 91.9% in the vancomycin group. Microbiological eradication of Gram-positive pathogens (n = 126) was achieved in 93.7% and 92.1% of patients in the TD-1792 and vancomycin groups, respectively. Seven patients were discontinued from study medication due to an adverse event (AE): 2 and 5 in the TD-1792 and vancomycin groups, respectively. AEs were of similar types and severities between the two groups, other than pruritus, which was more common in patients who received vancomycin. No patients in the TD-1792 group experienced a serious AE. This study supports further clinical development of TD-1792 in patients with Gram-positive infection. PMID:22869571

  15. Evaluation of cognitive behaviour therapy for paediatric obsessive-compulsive disorder in the context of tic disorders.

    PubMed

    Bennett, Sophie; Stark, Daniel; Shafran, Roz; Heyman, Isobel; Krebs, Georgina

    2015-12-01

    Paediatric obsessive-compulsive disorder (OCD) and tic disorders (TD) often present together. However, there has been relatively little research on whether comorbid tic disorders influence response to cognitive behaviour therapy (CBT) for OCD. This study aimed to examine the outcomes of CBT for paediatric patients with OCD and a tic disorder compared to a matched group of children with OCD and no tics. Outcomes were compared post-treatment and at 3 or 6 month follow-up. Participants were 29 young people with tic disorders and OCD (OCD + TD) and 29 young people with OCD without tic disorders (OCD-TD) who were matched according to age, gender and baseline OCD symptom severity. All participants received a course of CBT and outcomes were assessed using the Children's Yale-Brown Obsessive-Compulsive Scale (CY-BOCS). OCD symptoms reduced over the course of CBT to an equivalent extent in the OCD + TD and OCD-TD groups. Response or remission rates did not differ significantly at either post-intervention or follow-up between those with OCD + TD and those with OCD-TD. For both groups, response rates were high - 72% of both groups were classified as responders post-intervention and, at follow-up, 81% of the OCD + TD group and 82% of the OCD no tics group responded. Those with OCD + TD responded in significantly fewer sessions than those with OCD without tics. A number of potential confounding factors were not assessed and therefore could not be controlled for, such as other comorbidities and stability of medication. Paediatric patients with OCD and tic disorders respond equally well to standard CBT for OCD as compared to those with OCD and no tics. Copyright © 2015 Elsevier Ltd. All rights reserved.

  16. Incorporation of 3H-thymidine by different prokaryotic groups in relation to temperature and nutrients in a lacustrine ecosystem.

    PubMed

    Boucher, Delphine; Richardot, Mathilde; Thénot, Aurélie; Debroas, Didier

    2006-10-01

    The incorporation of [3H-methyl] thymidine (3H-TdR) by Eubacteria, bacterial groups (alpha- and beta-Proteobacteria, Cytophaga-Flavobacter), and Archaea was measured according to temperature (7 and 17 degrees C) and nutrient levels (nitrogen, phosphorus, and carbon) in a lacustrine system (Sep, France). Short-term incubation was performed using a combination of microautoradiography and fluorescent in situ hybridization. Irrespective of the temperatures and nutrients studied, all the major phylogenetic bacterial groups assimilated 3H-TdR, and in most of the treatments studied, the proportion of beta-Proteobacteria taking up 3H-TdR was higher than those in the other bacterial groups. The proportion of Bacteria and different bacterial groups studied incorporating 3H-TdR were significantly increased, approximately 1.5-fold, by temperature except for alpha-Proteobacteria (7.6-fold). The nutrient effect was not the same for the different bacterial groups according to the temperatures studied. The proportions of alpha-Proteobacteria (at both temperatures) and Cytophaga-Flavobacter (at 7 degrees C) taking up 3H-TdR were significantly decreased and increased by adding N and P, respectively. Also, adding N, P, and C increased and decreased the percentage of beta-Proteobacteria incorporating 3H-TdR at 7 and 17 degrees C, respectively. The archaeal community showed a similar proportion of active cells (i.e., 3H-TdR) to the bacterial community, and uptake of 3H-TdR by Archaea was significantly increased (P < 0.05) by both temperature and nutrients. Thus, the assimilation of 3H-TdR by bacterial groups and Archaea in lacustrine system is significantly controlled by both temperature and nutrients.

  17. The affective reactivity of psychotic speech: The role of internal source monitoring in explaining increased thought disorder under emotional challenge.

    PubMed

    de Sousa, Paulo; Sellwood, William; Spray, Amy; Bentall, Richard P

    2016-04-01

    Thought disorder (TD) has been shown to vary in relation to negative affect. Here we examine the role internal source monitoring (iSM, i.e. ability to discriminate between inner speech and verbalized speech) in TD and whether changes in iSM performance are implicated in the affective reactivity effect (deterioration of TD when participants are asked to talk about emotionally-laden topics). Eighty patients diagnosed with schizophrenia-spectrum disorder and thirty healthy controls received interviews that promoted personal disclosure (emotionally salient) and interviews on everyday topics (non-salient) on separate days. During the interviews, participants were tested on iSM, self-reported affect and immediate auditory recall. Patients had more TD, poorer ability to discriminate between inner and verbalized speech, poorer immediate auditory recall and reported more negative affect than controls. Both groups displayed more TD and negative affect in salient interviews but only patients showed poorer performance on iSM. Immediate auditory recall did not change significantly across affective conditions. In patients, the relationship between self-reported negative affect and TD was mediated by deterioration in the ability to discriminate between inner speech and speech that was directed to others and socially shared (performance on the iSM) in both interviews. Furthermore, deterioration in patients' performance on iSM across conditions significantly predicted deterioration in TD across the interviews (affective reactivity of speech). Poor iSM is significantly associated with TD. Negative affect, leading to further impaired iSM, leads to increased TD in patients with psychosis. Avenues for future research as well as clinical implications of these findings are discussed. Copyright © 2016 The Authors. Published by Elsevier B.V. All rights reserved.

  18. Resting-state Brain Activity Changes Associated with Tardive Dyskinesia in Patients with Schizophrenia: Fractional Amplitude of Low-frequency Fluctuation Decreased in the Occipital Lobe.

    PubMed

    Zhang, Ping; Li, Yanli; Fan, Fengmei; Li, Chiang-Shan R; Luo, Xingguang; Yang, Fude; Yao, Yin; Tan, Yunlong

    2018-06-19

    We explored resting-state brain activity and its potential links to clinical parameters in schizophrenic patients with tardive dyskinesia (TD) using fractional amplitude of low-frequency fluctuations (fALFF). Resting-state functional magnetic resonance imaging data were acquired from 32 schizophrenic patients with TD (TD group), 31 without TD (NTD group), and 32 healthy controls (HC group). Clinical parameters including psychopathological symptoms, severity of TD, and cognitive function were assessed using the Positive and Negative Syndrome Scale, Abnormal Involuntary Movement Scale (AIMS), and Repeatable Battery for the Assessment of Neuropsychological Status, respectively. Pearson correlation analyses were performed to determine the relationship between the regions with altered fALFF values and clinical parameters in TD patients. The TD group showed decreased fALFF in the left middle occipital gyrus (MOG) and the right calcarine sulcus (CAL) compared to the HC group, and decreased fALFF in the left cuneus compared to the NTD group. In the TD group, fALFF values in the left MOG and the right CAL were correlated separately with the delayed memory score (r = 0.44, p = 0.027; r = 0.43, p = 0.028, respectively). The AIMS total score was negatively correlated to the visuospatial/constructional score (r = -0.53, p = 0.005). Our findings suggested that resting-state brain activity changes were associated with TD in schizophrenic patients. There was an association between the decreased brain activity in the occipital lobe and the delayed memory cognition impairment in this population. Copyright © 2018 IBRO. Published by Elsevier Ltd. All rights reserved.

  19. Multi-informant assessment of siblings of youth with autism spectrum disorder: Parent-child discrepancies in at-risk classification.

    PubMed

    Rankin, James A; Tomeny, Theodore S; Barry, Tammy D

    2017-09-01

    The behavioral and emotional functioning of typically-developing (TD) siblings of youth with autism spectrum disorder (ASD) has been frequently assessed in the literature; however, these assessments typically include only one informant, rarely considering differences between parent and self-reports of sibling adjustment. This study examined parent-youth reported informant discrepancies in behavioral and emotional functioning, including whether parent and youth reports yielded the same conclusions regarding TD sibling risk status. Among 113 parents and TD siblings of youth with ASD, TD siblings self-reported more overall, conduct, hyperactivity, and peer problems (compared to parent reports). Although few siblings were considered at-risk, those who were identified were not usually identified as at-risk on both informants' reports. Moreover, ASD symptoms, broader autism phenotype symptoms, parent mental health concerns, and social support from parents were all related to differences in at-risk classification between parent- and sibling self-report. This paper highlights the necessity of multi-informant reporting when considering TD sibling psychological functioning. This study helps to address gaps in the literature on assessment of emotional and behavioral functioning of TD siblings of youth with ASD. The results highlight the importance of utilizing both parent- and self-report when identifying TD siblings at-risk for maladjustment. Although few siblings were considered at-risk, those who were identified were not usually identified as such on both informants' reports, and a variety of sibling- and parent-factors were associated with differences in at-risk classification. Thus, inclusion and examination of both parent- and self-report of TD sibling psychological functioning is vital for accurately identifying numbers of TD siblings at-risk of maladjustment. Copyright © 2017 Elsevier Ltd. All rights reserved.

  20. Predictors of sense of coherence in typically developing adolescent siblings of individuals with autism spectrum disorder.

    PubMed

    Smith, L O; Elder, J H; Storch, E A; Rowe, M A

    2015-01-01

    Children with autism spectrum disorder (ASD) may be a stressor for family members yet there is little published research on the impact of having a child with ASD on their typically developing (TD) adolescent siblings. According to Antonovsky's salutogenic model, a strong sense of coherence leads to the view that the stressor is a manageable challenge rather than a burden and promotes healthier adaptation. This study examines the relationship between stress, TD sibling resources and the sense of coherence in TD siblings. This quantitative mail-based study uses a survey methodology, analysing the responses of TD adolescent siblings (n = 96) of individuals with autism, Asperger's syndrome, or pervasive developmental disorder - not otherwise specified to several rating scales. Adolescent siblings, ages 11 to 18 years, completed the Adolescent Coping Orientation for Problem Experience (ACOPE), Network of Relationship Inventory - Social Provision Version (NRI-SPV), Youth Self Report (YSR), and Sense of Coherence (SOC) instruments; parents completed the Child Autism Rating Scale - 2nd Edition (CARS-2). The salutogenesis model was used to guide and inform this research. Findings suggested the following: (a) the stress of ASD severity and resource of adjustment are related in TD adolescent siblings; (b) TD sibling adjustment has a strong relationship with sense of coherence levels; and (c) a greater number of positive coping strategies buffer TD sibling coherence levels when ASD severity scores are high. ASD severity and TD adolescent sibling resources influence sense of coherence in adolescent TD siblings of individuals with ASD. © 2014 MENCAP and International Association of the Scientific Study of Intellectual and Developmental Disabilities and John Wiley & Sons Ltd.

  1. High-Energy Ball Milling as Green Process To Vitrify Tadalafil and Improve Bioavailability.

    PubMed

    Krupa, Anna; Descamps, Marc; Willart, Jean-François; Strach, Beata; Wyska, Elżbieta; Jachowicz, Renata; Danède, Florence

    2016-11-07

    In this study, the suitability of high-energy ball milling was investigated with the aim to vitrify tadalafil (TD) and improve its bioavailability. To achieve this goal, pure TD as well as binary mixtures composed of the drug and Soluplus (SL) were coprocessed by high-energy ball milling. Modulated differential scanning calorimetry (MDSC) and X-ray powder diffraction (XRD) demonstrated that after such coprocessing, the crystalline form of TD was transformed into an amorphous form. The presence of a single glass transition (T g ) for all the comilled formulations indicated that TD was dispersed into SL at the molecular level, forming amorphous molecular alloys, regardless of the drug concentration. The high values of T g determined for amorphous formulations, ranging from 70 to 147 °C, foreshow their high stability during storage at room temperature, which was verified by XRD and MDSC studies. The stabilizing effect of SL on the amorphous form of TD in comilled formulations was confirmed. Dissolution tests showed immediate drug release with sustained supersaturation in either simulated gastric fluid of pH 1.2 or in phosphate buffer of pH 7.2. The beneficial effect of both amorphization and coamorphization on the bioavailability of TD was found. In comparison to aqueous suspension, the relative bioavailability of TD was only 11% for its crystalline form and 53% for the crystalline physical mixture, whereas the bioavailability of milled amorphous TD and the comilled solid dispersion was 128% and 289%, respectively. Thus, the results provide evidence that not only the presence of polymeric surfactant but also the vitrification of TD is necessary to improve bioavailability.

  2. Modeling the Transport and Radiative Forcing of Taklimakan Dust over the Tibetan Plateau: A case study in the summer of 2006

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Chen, Siyu; Huang, J.; Zhao, Chun

    2013-01-30

    The Weather Research and Forecasting model with chemistry (WRF-Chem) is used to investigate an intense dust storm event during 26 to 30 July 2006 that originated over the Taklimakan Desert (TD) and transported to the northern slope of Tibetan Plateau (TP). The dust storm is initiated by the approach of a strong cold frontal system over the TD. In summer, the meridional transport of TD dust to the TP is favored by the thermal effect of the TP and the weakening of the East Asian westerly winds. During this dust storm, the transport of TD dust over the TP ismore » further enhanced by the passage of the cold front. As a result, TD dust breaks through the planetary boundary layer and extends to the upper troposphere over the northern TP. TD dust flux arrived at the TP with a value of 6.6 Gg/day in this 5 day event but decays quickly during the southward migration over the TP due to dry deposition. The simulations show that TD dust cools the atmosphere near the surface and heats the atmosphere above with a maximum heating rate of 0.11 K day-1 at ~7 km over the TP. The event-averaged net radiative forcings of TD dust over the TP are -3.97, 1.61, and -5.58 Wm-2 at the top of the atmosphere (TOA), in the atmosphere, and at the surface, respectively. The promising performance of WRF-Chem in simulating dust and its radiative forcing provides confidence for use in further investigation of climatic impact of TD dust over the TP.« less

  3. T7. PHARMACOGENETIC OF TARDIVE DYSKINESIA -- A FOLLOW-UP ON THE VALBENAZINE TARGET VMAT2/SLC18A2

    PubMed Central

    Zai, Clement; Tiwari, Arun; Mueller, Daniel; Voineskos, Aristotle; Potkin, Steven G; Lieberman, Jeffrey; Meltzer, Herbert; Remington, Gary; Kennedy, James

    2018-01-01

    Abstract Background Tardive dyskinesia (TD) is a motor side effect that may arise after long-term treatment of antipsychotic drugs. Its etiology is not well understood, but a number of risk factors have been associated with TD. TD occurrence appears to be familial, thus suggesting a genetic component. We previously reported on an association between the SLC18A2 gene that codes for the vesicular monoamine transporter 2 (VMAT2) that packages monoamines including dopamine from the cytoplasm into synaptic vesicles (Zai et al, 2013). In the present study, we examined the dopamine transporter gene SLC6A3 by itself and in conjunction with SLC18A2 for possible association with TD. Methods We genotyped and analyzed the variable-number tandem repeat (VNTR) polymorphism in the 3’ untranslated region of the SLC6A3 gene in our European sample of 187 schizophrenia/schizoaffective disorder patients assessed for TD occurrence based on the Abnormal Involuntary Movement Scale (AIMS). We also explored the interaction between the VNTR and the TD-associated SLC18A2 marker rs363224. Results Our preliminary analysis did not show the SLC6A3 VNTR to be associated with TD occurrence or severity. There also appeared to be no significant interaction between SLC6A3 VNTR and SLC18A2 rs363224 in TD occurrence or severity (p>0.05). Discussion Our findings did not support a major role of the dopamine transporter gene in TD risk or severity, but we will examine additional putative functional markers in this gene.

  4. Department of the Navy Justification of Estimates for Fiscal Year 1984 Submitted to Congress January 1983. Operation & Maintenance, Navy. Book 2. Budget Activity 7: Central Supply & Maintenance.

    DTIC Science & Technology

    1983-01-01

    Sidewinder TD Mods 2/1,291 3/1,762 4/5,540 Cost $130 $252 $573 Snarrow TD Mods 5/2,045 2/186 6/564 Cost $556 $110 $419 Shrike TD Mods -/- 4/2,930 3/2,307 Cost...574 $713 Standard Arm TO/Mods 1/87 ?/351 ?/296 Cost $72 $180 $158 Phoenix TD /Mods 4/889 4/554 3/642 Cost $219 $120 $?67 7 29 Activity Group: Air...Launched Weapons Rework (cont’d) III. Performance Criteria and Evaluation FY 1982 FY 1983 FY 1984 (cont’d) Harpoon TD /Mods 6/396 16/2,512 14/1,195

  5. The 1993 Indonesian Family Life Survey: Appendix B, Community-Facility Questionnaires and Interviewer Manual. Revised.

    DTIC Science & Technology

    1996-04-01

    td es , (i t o (i td es , (i t o (i td cu JZ : ;*_ >z >T. >z _ _ f* cu ►5a cu...a S ■s = = Joe==S <^ , , 4» « ft» 0» td — — ^ * > > g’ff’ff’irSr’ir’ir •• os o u o oo .s s s c cs i- o 𔃿 I...34XZ en co ~ co .— Q2 2« £ tD Q D xi 11 > o t: o O cu e QJ i 2«i 2 c75 < 2 > 2 es X) 11 t> U « \\© t~ od ON Ö _i

  6. Earliest humans in Europe: The age of TD6 Gran Dolina, Atapuerca, Spain

    USGS Publications Warehouse

    Falgueres, Christophe; Bahain, J.-J.; Yokoyama, Y.; Arsuaga, J.L.; Bermudez de Castro, Jose Maria; Carbonell, E.; Bischoff, J.L.; Dolo, J.-M.

    1999-01-01

    Hominid remains found in 1994 from the stratified Gran Dolina karst-filling at the Atapuerca site in NE Spain were dated to somewhat greater than 780 ka based on palaeomagnetic measurements, making these the oldest known hominids in Europe (sensu stricto). We report new ESR and U-series results on teeth from four levels of the Gran Dolina deposit which confirm the palaeomagnetic evidence, and indicate that TD6 (from which the human remains have been recovered) dates to the end of the Early Pleistocene. The results for the other levels are consistent with estimates based mainly on microfaunal evidence, and suggest that TD8, TD10 and TD11 date to the Middle Pleistocene. (C) 1999 Academic Press.

  7. An Update on Tardive Dyskinesia: From Phenomenology to Treatment

    PubMed Central

    Waln, Olga; Jankovic, Joseph

    2013-01-01

    Tardive dyskinesia (TD), characterized by oro-buccal-lingual stereotypy, can manifest in the form of akathisia, dystonia, tics, tremor, chorea, or as a combination of different types of abnormal movements. In addition to movement disorders (including involuntary vocalizations), patients with TD may have a variety of sensory symptoms, such as urge to move (as in akathisia), paresthesias, and pain. TD is a form of tardive syndrome—a group of iatrogenic hyperkinetic and hypokinetic movement disorders caused by dopamine receptor-blocking agents. The pathophysiology of TD remains poorly understood, and treatment of this condition is often challenging. In this update, we provide the most current information on the history, nomenclature, etiology, pathophysiology, epidemiology, phenomenology, differential diagnosis, and treatment of TD. PMID:23858394

  8. SSCC TD: A Serial and Simultaneous Configural-Cue Compound Stimuli Representation for Temporal Difference Learning

    PubMed Central

    Mondragón, Esther; Gray, Jonathan; Alonso, Eduardo; Bonardi, Charlotte; Jennings, Dómhnall J.

    2014-01-01

    This paper presents a novel representational framework for the Temporal Difference (TD) model of learning, which allows the computation of configural stimuli – cumulative compounds of stimuli that generate perceptual emergents known as configural cues. This Simultaneous and Serial Configural-cue Compound Stimuli Temporal Difference model (SSCC TD) can model both simultaneous and serial stimulus compounds, as well as compounds including the experimental context. This modification significantly broadens the range of phenomena which the TD paradigm can explain, and allows it to predict phenomena which traditional TD solutions cannot, particularly effects that depend on compound stimuli functioning as a whole, such as pattern learning and serial structural discriminations, and context-related effects. PMID:25054799

  9. Titanium Alloys for Critical Ordnance Components. Producers Coordination Meeting on Titanium Materials for Davy Crockett and Other Weapon Systems Held at Watertown Arsenal, Watertown 72, Mass., 14 Apr 60 and Fabricators Coordination Meeting on Titanium Materials for Davy Crockett and Other Weapon Systems Held at Watervliet Arsenal, Watervliet, NY, 15 Apr 1960

    DTIC Science & Technology

    1960-01-01

    Title Agenda and AV^stracts - Watertown Arsenal, Watnrtovm, Mass. llj April i960 - Producers Coordination Meeting, "Titanium Materials for Davy...u.nd J.i’.l~.Jhr!l’ Scicnti~’ic Comp::1.~1y1 Chlc::-.~~o, IJ~~nois. oth :r c~tUl’ll~nt and 1Jl’Occ1t.G.~cn !.Jn.y be uoed if :J..CCC:t.> td )le to

  10. 76 FR 36617 - Executive Office for Asset Forfeiture; Proposed Collection; Comment Request

    Federal Register 2010, 2011, 2012, 2013, 2014

    2011-06-22

    ... concerning the Request for Transfer of Property Seized/Forfeited by a Treasury Agency, TD F 92-22.46. DATES... Agency, TD F 92-22.46. OMB Number: 1505-0152. Form Number: TD F 92-22.46. Abstract: The form was...

  11. Pathophysiological analyses of leptomeningeal heterotopia using gyrencephalic mammals.

    PubMed

    Matsumoto, Naoyuki; Kobayashi, Naoki; Uda, Natsu; Hirota, Miwako; Kawasaki, Hiroshi

    2018-03-15

    Leptomeningeal glioneuronal heterotopia (LGH) is a focal malformation of the cerebral cortex and frequently found in patients with thanatophoric dysplasia (TD). The pathophysiological mechanisms underlying LGH formation are still largely unclear because of difficulties in obtaining brain samples from human TD patients. Recently, we established a new animal model for analysing cortical malformations of human TD by utilizing our genetic manipulation technique for gyrencephalic carnivore ferrets. Here we investigated the pathophysiological mechanisms underlying the formation of LGH using our TD ferrets. We found that LGH was formed during corticogenesis in TD ferrets. Interestingly, we rarely found Ki-67-positive and phospho-histone H3-positive cells in LGH, suggesting that LGH formation does not involve cell proliferation. We uncovered that vimentin-positive radial glial fibers and doublecortin-positive migrating neurons were accumulated in LGH. This result may indicate that preferential cell migration into LGH underlies LGH formation. Our findings provide novel mechanistic insights into the pathogenesis of LGH in TD.

  12. Pharmacotherapy for the treatment of tardive dyskinesia in schizophrenia patients.

    PubMed

    Witter, Daniel P; Holbert, Richard C; Suryadevara, Uma

    2017-07-01

    Tardive dyskinesia (TD) is an iatrogenic movement disorder most commonly observed in patients with psychotic disorders who are treated with dopamine blocking antipsychotic medications. Treatment options are limited, and recommendations for treatment are based on a relative scarcity of evidence. Areas covered: After briefly highlighting current mechanistic theories of TD, this review will discuss the evidence for a number of medications of several different classes that have been studied for the treatment of TD since the 1970s with an emphasis on placebo controlled trials when possible. We used a Pubmed search of primary studies, reviews, and metaanalyses on the topic of TD treatment in order to cover this topic. Expert opinion: Treatment of TD is difficult given limited data and incomplete understanding of the mechanism. Treatment of TD must be evaluated on an individual basis with careful weight given to severity of symptoms. We suggest the use of atypical versus conventional antipsychotics whenever possible and would recommend trials with one or more of a number of additional agents starting with valbenazine.

  13. Tardive Dyskinesia Prevalence in the Period of Second-Generation Antipsychotic Use: A Meta-Analysis.

    PubMed

    Carbon, Maren; Hsieh, Cheng-Hsi; Kane, John M; Correll, Christoph U

    2017-03-01

    Comparison of tardive dyskinesia (TD) prevalence during contemporaneous treatment with first-generation antipsychotics (FGAs) and/or second-generation antipsychotics (SGAs). PubMed/MEDLINE/Google Scholar search (January 1, 2000-September 30, 2015) without language restriction using (tardive dyskinesia OR tardive) AND (antipsychotic*) plus specific names of SGAs. Of 8,895 hits, we screened 203 full-text articles for cross-sectional, rating scale-based TD rates during SGA, FGA, or FGA+SGA treatment. Forty-one studies were used for random effects meta-analysis and meta-regression. Two authors independently extracted data on overall and antipsychotic class-wise TD rates and on TD moderators. The global mean TD prevalence was 25.3% (95% CI = 22.7%-28.1%) across all 41 studies (N = 11,493, mean age = 42.8 years, male = 66.4%, schizophrenia-spectrum disorders = 77.1%). TD prevalence varied greatly: Rates were lower with current SGA treatment (20.7%; 95% CI = 16.6%-25.4%, N = 5,103) vs current FGA treatment (30.0%; 95% CI = 26.4%-33.8%, N = 5,062; Q = 9.17, P = .002). This difference remained significant after controlling for moderators: higher age (Z = 2.85, P = .004; number of studies = 39 ) and region (39 studies; Asia vs Europe, Z = 1.55, P = .12; Asia lower than United States, Z = 2.6, P = .009; Asia lower than other regions, Z = 2.42, P = .015). Additional moderators of TD prevalence included longer illness duration (R² = 0.15; P = .03; 21 studies) and frequency of parkinsonism (R² = 0.23, P = .017; number of studies = 19). Particularly low TD prevalence (7.2%; number of studies = 4) was found in the treatment arms with FGA-naive subjects relative to SGA-treated cohorts with likely prior FGA exposure (23.4%; P < .001; 28 studies). Lower TD prevalence of SGA relative to FGA was also confirmed in the subgroup of studies reporting on ≥ 2 antipsychotic classes/combinations; this was found for both SGAs vs FGAs (risk ratio = 0.80; 95% CI = 0.67-0.95, Z = -2.55, P = .011) and FGA + SGA vs FGAs (risk ratio = 0.80, 95% CI = 0.71-0.90, Z = -3.56, P < .001). Reports on TD severity, provided by 10 studies, were of insufficient quality for meta-analysis. Rating scale-based TD remains highly prevalent, with higher rates during FGA than during SGA treatment. However, TD severity was insufficiently reported to allow for interpretation of the clinical impact of identified TD cases with SGAs and FGAs. Reasons for high geographical variation warrant future research. © Copyright 2017 Physicians Postgraduate Press, Inc.

  14. Development of the activated diffusion brazing process for fabrication of finned shell to strut turbine blades

    NASA Technical Reports Server (NTRS)

    Wilbers, L. G.; Berry, T. F.; Kutchera, R. E.; Edmonson, R. E.

    1971-01-01

    The activated diffusion brazing process was developed for attaching TD-NiCr and U700 finned airfoil shells to matching Rene 80 struts obstructing the finned cooling passageways. Creep forming the finned shells to struts in combination with precise preplacement of brazing alloy resulted in consistently sound joints, free of cooling passageway clogging. Extensive tensile and stress rupture testing of several joint orientation at several temperatures provided a critical assessment of joint integrity of both material combinations. Trial blades of each material combination were fabricated followed by destructive metallographic examination which verified high joint integrity.

  15. The RUNX1 +24 enhancer and P1 promoter identify a unique subpopulation of hematopoietic progenitor cells derived from human pluripotent stem cells

    PubMed Central

    Ferrell, Patrick I; Xi, Jiafei; Ma, Chao; Adlakha, Mitali; Kaufman, Dan S.

    2016-01-01

    Derivation of hematopoietic stem cells from human pluripotent stem cells remains a key goal for the fields of developmental biology and regenerative medicine. Here, we use a novel genetic reporter system to prospectively identify and isolate early hematopoietic cells derived from human embryonic stem cells (hESCs) and human induced pluripotent cells (iPSCs). Cloning the human RUNX1c P1 promoter and +24 enhancer to drive expression of tdTomato (tdTom) in hESCs and iPSCs, we demonstrate that tdTom expression faithfully enriches for RUNX1c-expressing hematopoietic progenitor cells. Time-lapse microscopy demonstrated the tdTom+ hematopoietic cells to emerge from adherent cells. Furthermore, inhibition of primitive hematopoiesis by blocking Activin/Nodal signaling promoted the expansion and/or survival of tdTom+ population. Notably, RUNX1c/tdTom+ cells represent only a limited subpopuation of CD34+CD45+ and CD34+CD43+ cells with a unique genetic signature. Using gene array analysis, we find significantly lower expression of Let-7 and mir181a microRNAs in the RUNX1c/tdTom+ cell population. These phenotypic and genetic analyses comparing the RUNX1c/tdTom+ population to CD34+CD45+ umbilical cord blood and fetal liver demonstrate several key differences that likely impact the development of HSCs capable of long-term multilineage engraftment from hESCs and iPSCs. PMID:25546363

  16. Metabolic Effects of Oral Versus Transdermal 17β-Estradiol (E2): A Randomized Clinical Trial in Girls With Turner Syndrome

    PubMed Central

    Torres-Santiago, L.; Mericq, V.; Taboada, M.; Unanue, N.; Klein, K. O.; Singh, R.; Hossain, J.; Santen, R. J.; Ross, J. L.

    2013-01-01

    Context: The long-term effects of pure 17β-estradiol (E2) depending on route of administration have not been well characterized. Objective: Our objective was to assess metabolic effects of oral vs transdermal (TD) 17β-E2 replacement using estrogen concentration-based dosing in girls with Turner syndrome (TS). Patients: Forty girls with TS, mean age 16.7 ± 1.7 years, were recruited. Design: Subjects were randomized to 17β-E2 orally or TD. Doses were titrated using mean E2 concentrations of normally menstruating girls as therapeutic target. E2, estrone (E1), and E1 sulfate (E1S) were measured by liquid chromatography tandem mass spectrometry and a recombinant cell bioassay; metabolites were measured, and dual-energy x-ray absorptiometry scan and indirect calorimetry were performed. Main Outcome: Changes in body composition and lipid oxidation were evaluated. Results: E2 concentrations were titrated to normal range in both groups; mean oral dose was 2 mg, and TD dose was 0.1 mg. After 6 and 12 months, fat-free mass and percent fat mass, bone mineral density accrual, lipid oxidation, and resting energy expenditure rates were similar between groups. IGF-1 concentrations were lower on oral 17β-E2, but suppression of gonadotropins was comparable with no significant changes in lipids, glucose, osteocalcin, or highly sensitive C-reactive protein between groups. However, E1, E1S, SHBG, and bioestrogen concentrations were significantly higher in the oral group. Conclusions: When E2 concentrations are titrated to the normal range, the route of delivery of 17β-E2 does not affect differentially body composition, lipid oxidation, and lipid concentrations in hypogonadal girls with TS. However, total estrogen exposure (E1, E1S, and total bioestrogen) is significantly higher after oral 17β-E2. TD 17β-E2 results in a more physiological estrogen milieu than oral 17β-E2 administration in girls with TS. PMID:23678038

  17. Evaluation of an adsorption system to concentrate VOC in air streams prior to catalytic incineration.

    PubMed

    Campesi, María A; Luzi, Carlos D; Barreto, Guillermo F; Martínez, Osvaldo M

    2015-05-01

    Catalytic combustion is a well-developed process for the removal of volatile organic compounds (VOCs). In order to reduce both the amount of catalyst needed for incineration and the surface area of recuperative heat exchangers, an evaluation of the use of thermal swing adsorption as a previous step for VOC concentration is made. An air stream containing ethyl acetate and ethanol (employed as solvents in printing processes) has been taken as a case study. Based on the characteristics of the adsorption/desorption system and the properties of the stream to be treated, a monolithic rotor concentrator with activated carbon as adsorbent material is adopted. Once the temperature of the inlet desorption stream TD is chosen, the minimum possible desorption flow rate, WD,min, and the amount of adsorbent material can be properly defined according to the extent of the Mass Transfer Zone (MTZ) at the end of the adsorption stage. An approximate procedure to speed up the calculations needed for sizing the bed and predicting the operating variables is also presented. In the case studied here, the concentration of the VOC stream can reach 6 times that of the primary effluent when TD = 200 °C is chosen. Copyright © 2015 Elsevier Ltd. All rights reserved.

  18. 19 CFR 11.12 - Labeling of wool products to indicate fiber content.

    Code of Federal Regulations, 2013 CFR

    2013-04-01

    ... more than 20 years prior to importation, and except carpets, rugs, mats, and upholsteries, shall have... by T.D. 72-262, 37 FR 20318, Sept. 29, 1972; T.D. 73-175, 38 FR 17446, July 2, 1973; T.D. 84-213, 49...

  19. 19 CFR 11.12 - Labeling of wool products to indicate fiber content.

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ... more than 20 years prior to importation, and except carpets, rugs, mats, and upholsteries, shall have... by T.D. 72-262, 37 FR 20318, Sept. 29, 1972; T.D. 73-175, 38 FR 17446, July 2, 1973; T.D. 84-213, 49...

  20. 19 CFR 11.12 - Labeling of wool products to indicate fiber content.

    Code of Federal Regulations, 2014 CFR

    2014-04-01

    ... more than 20 years prior to importation, and except carpets, rugs, mats, and upholsteries, shall have... by T.D. 72-262, 37 FR 20318, Sept. 29, 1972; T.D. 73-175, 38 FR 17446, July 2, 1973; T.D. 84-213, 49...

  1. 19 CFR 11.12 - Labeling of wool products to indicate fiber content.

    Code of Federal Regulations, 2012 CFR

    2012-04-01

    ... more than 20 years prior to importation, and except carpets, rugs, mats, and upholsteries, shall have... by T.D. 72-262, 37 FR 20318, Sept. 29, 1972; T.D. 73-175, 38 FR 17446, July 2, 1973; T.D. 84-213, 49...

  2. High energy ball milling and supercritical carbon dioxide impregnation as co-processing methods to improve dissolution of tadalafil.

    PubMed

    Krupa, Anna; Descamps, Marc; Willart, Jean-François; Jachowicz, Renata; Danède, Florence

    2016-12-01

    Tadalafil (TD) is a crystalline drug of a high melting point (T m =299°C) and limited solubility in water (<5μg/mL). These properties may result in reduced and variable bioavailability after oral administration. Since the melting of TD is followed by its decomposition, the drug processing at high temperatures is limited. The aim of the research is, therefore, to improve the dissolution of TD by its co-processing with the hydrophilic polymer Soluplus® (SL) at temperatures below 40°C. In this study, two methods, i.e. high energy ball-milling and supercritical carbon dioxide impregnation (scCO 2 ) are compared, with the aim to predict their suitability for the vitrification of TD. The influence of the amount of SL and the kind of co-processing method on TD thermal properties is analyzed. The results show that only the high energy ball milling process makes it possible to obtain a completely amorphous form of TD, with the characteristic X-ray 'halo' pattern. The intensity of the Bragg peaks diminishes for all the formulations treated with scCO 2 , but these samples remain crystalline. The MDSC results show that high energy ball milling is capable of forcing the mixing of TD and SL at a molecular level, providing a homogeneous amorphous solid solution. The glass transition temperatures (T g ), determined for the co-milled formulations, range from 79°C to 139°C and they are higher than T g of pure SL (ca. 70°C) and lower than T g of pure TD (ca. 149°C). In contrast to the co-milled formulations which are in the form of powder, all the formulations after scCO 2 impregnation form a hard residue, sticking to the reaction vessel, which needs to be ground before analysis or further processing. Finally, the dissolution studies show that not only has SL a beneficial effect on the amount of TD dissolved, but also both co-processing methods make the dissolution enhancement of TD possible. After co-processing by scCO 2 , the amount of TD dissolved increases with the decreasing amount of SL, whereas in the case of the co-milled formulations, the higher the amount of SL in the glassy solution is, the higher the amount of TD dissolved. Copyright © 2016 Elsevier B.V. All rights reserved.

  3. Investigation of molecular penetration depth variation with SMBI fluxes

    NASA Astrophysics Data System (ADS)

    Zhou, Yu-Lin; Wang, Zhan-Hui; Xu, Min; Wang, Qi; Nie, Lin; Feng, Hao; Sun, Wei-Guo

    2016-09-01

    We study the molecular penetration depth variation with the SMBI fluxes. The molecular transport process and the penetration depth during SMBI with various injection velocities and densities are simulated and compared. It is found that the penetration depth of molecules strongly depends on the radial convective transport of SMBI and it increases with the increase of the injection velocity. The penetration depth does not vary much once the SMBI injection density is larger than a critical value due to the dramatic increase of the dissociation rate on the fueling path. An effective way to improve the SMBI penetration depth has been predicted, which is SMBI with a large radial injection velocity and a lower molecule injection density than the critical density. Project supported by the National Natural Science Foundation of China (Grant Nos. 11375053, 11575055, 11405022, and 11405112), the Chinese National Fusion Project for ITER (Grant Nos. 2013GB107001 and 2013GB112005), the International S&T Cooperation Program of China (Grant No. 2015DFA61760), and the Funds of the Youth Innovation Team of Science and Technology in Sichuan Province of China (Grant No. 2014TD0023).

  4. Molecular structure, spectroscopic (FT-IR, FT Raman, UV, NMR and THz) investigation and hyperpolarizability studies of 3-(2-Chloro-6-fluorophenyl)-1-(2-thienyl) prop-2-en-1-one

    NASA Astrophysics Data System (ADS)

    Kumar, Rajesh; Kumar, Amit; Deval, Vipin; Gupta, Archana; Tandon, Poonam; Patil, P. S.; Deshmukh, Prathmesh; Chaturvedi, Deepika; Watve, J. G.

    2017-02-01

    In the present work, a combined experimental and theoretical study on ground state molecular structure, spectroscopic and nonlinear optical properties of the chalcone derivative 3-(2-Chloro-6-fluorophenyl)-1-(2-thienyl) prop-2-en-1-one (2C6F2SC) is reported. Initial geometry generated from single crystal X-ray diffraction parameters was minimized at DFT level employing B3LYP/6-311++G (d,p) without any constraint to the potential energy surface. The molecule has been characterized using various experimental techniques FT-IR, FT-Raman, UV-Vis, 1H NMR, TD-THz and the spectroscopic data have been analyzed theoretically by Density Functional Theory (DFT) method. Harmonic vibrational frequencies were calculated theoretically using the optimized ground state geometry and the spectra were interpreted by means of potential energy distribution. Time Dependent Density Functional Theory (TD-DFT) has been used to calculate energies, absorption wavelengths, oscillator strengths of electronic singlet-singlet transitions. The calculated energy and oscillator strength complement with the experimental findings. The HOMO-LUMO energy gap explains the charge interaction taking place within the molecule. Good correlations between the experimental 1H NMR chemical shifts and calculated GIAO shielding tensors were found. Stability of the molecule, hyperconjugative interactions and charge delocalization has been analyzed by natural bond orbital (NBO) analysis. The first order hyperpolarizability (β) of this molecular system and related properties (μ, <α> and Δα) have been calculated using the finite-field approach.

  5. Origin of the Absorption Band of Bromophenol Blue in Acidic and Basic pH: Insight from a Combined Molecular Dynamics and TD-DFT/MM Study.

    PubMed

    Chattopadhyaya, M; Murugan, N Arul; Rinkevicius, Zilvinas

    2016-09-15

    We study the linear and nonlinear optical properties of a well-known acid-base indicator, bromophenol blue (BPB), in aqueous solution by employing static and integrated approaches. In the static approach, optical properties have been calculated using time-dependent density functional theory (TD-DFT) on the fully relaxed geometries of the neutral and different unprotonated forms of BPB. Moreover, both closed and open forms of BPB were considered. In the integrated approach, the optical properties have been computed over many snapshots extracted from molecular dynamics simulation using a hybrid time-dependent density functional theory/molecular mechanics approach. The static approach suggests closed neutral ⇒ anionic interconversion as the dominant mechanism for the red shift in the absorption spectra of BPB due to a change from acidic to basic pH. It is found by employing an integrated approach that the two interconversions, namely open neutral ⇒ anionic and open neutral ⇒ dianionic, can contribute to the pH-dependent shift in the absorption spectra of BPB. Even though both static and integrated approaches reproduce the pH-dependent red shift in the absorption spectra of BPB, the latter one is suitable to determine both the spectra and spectral broadening. Finally, the computed static first hyperpolarizability for various protonated and deprotonated forms of BPB reveals that this molecule can be used as a nonlinear optical probe for pH sensing in addition to its highly exploited use as an optical probe.

  6. Synthesis, spectroscopic investigations (FT-IR, NMR, UV-Vis, and TD-DFT), and molecular docking of (E)-1-(benzo[d][1, 3]dioxol-6-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-en-1-one

    NASA Astrophysics Data System (ADS)

    Therasa Alphonsa, A.; Loganathan, C.; Athavan Alias Anand, S.; Kabilan, S.

    2017-02-01

    The compound (E)-1-(benzo [d] [1, 3] dioxol-6-yl)-3-(6-methoxy naphthalen-2-yl) prop-2-en-1-one (AKN) was synthesized and characterized by FT-IR, NMR, and UV-Vis spectrometer. The optimized molecular geometry, bond lengths, bond angles, atomic charges, harmonic vibrational wave numbers and intensities of vibrational bonds of the title compound have been investigated by Time dependent- Density Functional Theory (TD-DFT) using a standard B3LYP method with 6-31 G (d, p) basis set available in the Gaussian 09W package. 1H and 13C NMR chemical shifts of the molecule were calculated using Gauge-independent atomic orbital method (GIAO). Experimental excitation energies of the molecules were matched with the theoretically calculated energies. The atomic charge distributions of the various atoms present in the AKN were obtained by Mulliken charge population analysis. The Molecular Electrostatic Potential (MEP) analysis reveals the sites for electrophilic attack and nucleophilic reactions in the molecule. The difference between the observed and scaled frequencies was small. The HOMO to LUMO transition implies an electron density transfer. The intramolecular contacts have been interpreted using Natural Bond Orbital (NBO) analysis. The calculation results were applied to simulate spectra of the title compound, which show excellent agreement with observed spectra. To provide information about the interactions between human cytochrome protein and the novel compound theoretically, docking studies were carried out using Schrödinger software.

  7. A real-time extension of density matrix embedding theory for non-equilibrium electron dynamics

    NASA Astrophysics Data System (ADS)

    Kretchmer, Joshua S.; Chan, Garnet Kin-Lic

    2018-02-01

    We introduce real-time density matrix embedding theory (DMET), a dynamical quantum embedding theory for computing non-equilibrium electron dynamics in strongly correlated systems. As in the previously developed static DMET, real-time DMET partitions the system into an impurity corresponding to the region of interest coupled to the surrounding environment, which is efficiently represented by a quantum bath of the same size as the impurity. In this work, we focus on a simplified single-impurity time-dependent formulation as a first step toward a multi-impurity theory. The equations of motion of the coupled impurity and bath embedding problem are derived using the time-dependent variational principle. The accuracy of real-time DMET is compared to that of time-dependent complete active space self-consistent field (TD-CASSCF) theory and time-dependent Hartree-Fock (TDHF) theory for a variety of quantum quenches in the single impurity Anderson model (SIAM), in which the Hamiltonian is suddenly changed (quenched) to induce a non-equilibrium state. Real-time DMET shows a marked improvement over the mean-field TDHF, converging to the exact answer even in the non-trivial Kondo regime of the SIAM. However, as expected from analogous behavior in static DMET, the constrained structure of the real-time DMET wavefunction leads to a slower convergence with respect to active space size, in the single-impurity formulation, relative to TD-CASSCF. Our initial results suggest that real-time DMET provides a promising framework to simulate non-equilibrium electron dynamics in which strong electron correlation plays an important role, and lays the groundwork for future multi-impurity formulations.

  8. A real-time extension of density matrix embedding theory for non-equilibrium electron dynamics.

    PubMed

    Kretchmer, Joshua S; Chan, Garnet Kin-Lic

    2018-02-07

    We introduce real-time density matrix embedding theory (DMET), a dynamical quantum embedding theory for computing non-equilibrium electron dynamics in strongly correlated systems. As in the previously developed static DMET, real-time DMET partitions the system into an impurity corresponding to the region of interest coupled to the surrounding environment, which is efficiently represented by a quantum bath of the same size as the impurity. In this work, we focus on a simplified single-impurity time-dependent formulation as a first step toward a multi-impurity theory. The equations of motion of the coupled impurity and bath embedding problem are derived using the time-dependent variational principle. The accuracy of real-time DMET is compared to that of time-dependent complete active space self-consistent field (TD-CASSCF) theory and time-dependent Hartree-Fock (TDHF) theory for a variety of quantum quenches in the single impurity Anderson model (SIAM), in which the Hamiltonian is suddenly changed (quenched) to induce a non-equilibrium state. Real-time DMET shows a marked improvement over the mean-field TDHF, converging to the exact answer even in the non-trivial Kondo regime of the SIAM. However, as expected from analogous behavior in static DMET, the constrained structure of the real-time DMET wavefunction leads to a slower convergence with respect to active space size, in the single-impurity formulation, relative to TD-CASSCF. Our initial results suggest that real-time DMET provides a promising framework to simulate non-equilibrium electron dynamics in which strong electron correlation plays an important role, and lays the groundwork for future multi-impurity formulations.

  9. Tibial dyschondroplasia associated proteomic changes in chicken growth plate cartilage

    USDA-ARS?s Scientific Manuscript database

    Tibial dyschondroplasia (TD) is a poultry leg problem that affects the proximal growth plate of tibia preventing its transition to bone. To understand the disease-induced proteomic changes we compared the protein extracts of cartilage from normal and TD- affected growth plates. TD was induced by fe...

  10. Resourcing the Training and Development Function. IES Report.

    ERIC Educational Resources Information Center

    Carter, A.; Hirsh, W.; Aston, J.

    A study explored current practice in organizing and resourcing training and development (T&D) using survey responses from over 100 major private and public sector employers and case studies of T&D functions in 6 organizations. Business drivers for T&D were senior management as customers; diagnosis of training as "the…

  11. Intentionally Designed Three-Phase Time Diary (TD) as a Multi-Pronged Practice

    ERIC Educational Resources Information Center

    Chen, Hsin-Yu; Yarnal, Careen

    2017-01-01

    Adopting qualitative approaches, this study highlights the value of integrating cognitive understanding with students' daily experiences through a time diary (TD) project. Using an innovative three-phase design, the TD effectively heightened self-awareness, promoted self-reflection, inspired the desire to change, and facilitated knowledge…

  12. Description, Analysis and Simulation of a New Realization of Digital Filters.

    DTIC Science & Technology

    1987-09-01

    together with its staircase representation h,.(t) . ..... .. ... ... .. 79 6.3 The-RDC LPF transfer function when Td includes 2 zeroes of hc(t) 81 6.4 The...RDC LPF transfer function when Td includes 6 zeroes of hc(t) 82 6.5 The RDC LPF transfer function when Td includes 8 zeroes of h,(t) 83 6.6 The RDC LPF...transfer function when Td includes 6 zeroes of h,(t) and when rectangular and Hamming windows are used ........ ... 84 6.7 The input z(t) and its

  13. [Microcalorimetric study of the effect of mitoxantrone on chromatin DNA in vivo].

    PubMed

    Monaselidze, D R; Kalandadze, Ia L; Khachidze, D G; Topuridze, I

    1994-01-01

    The influence of antitumor drugs--mitocsantron on the chromatine of tumor cells spleen tissue of BALB/c-mice has been established. Two-stage denaturation process of chromatine in normal cells has been shown. The first stage--thermolabel domain can be described by the following transition parameters: Td1 = 72, delta Td1 = 6.2 degrees C, Qd1 = 36.5 J/g DNA; the second one-thermostable domain by Td2 = 83, delta Td2 = 9.0 degrees C kappa Qd2 = 58 J/g DNA.

  14. Mathematical Word Problem Solving Ability of Children with Autism Spectrum Disorder and their Typically Developing Peers.

    PubMed

    Bae, Young Seh; Chiang, Hsu-Min; Hickson, Linda

    2015-07-01

    This study examined the difference between children with autism spectrum disorders (ASD) and children with typical development (TD) in mathematical word problem solving ability and the factors associated with these children's word problem-solving ability. A total of 20 children with ASD and 20 children with TD participated in this study. Independent sample t tests and Spearman's rho correlations were used for data analysis. This study found: (a) Children with TD had higher word problem solving ability than did children with ASD; (b) Sentence comprehension, math vocabulary, computation, and everyday mathematical knowledge were associated with word problem solving ability of children with ASD and children with TD; and (c) Children with TD had higher everyday mathematical knowledge than did children with ASD.

  15. Eph A10-modified pH-sensitive liposomes loaded with novel triphenylphosphine-docetaxel conjugate possess hierarchical targetability and sufficient antitumor effect both in vitro and in vivo.

    PubMed

    Zhang, Jiulong; Yang, Chunrong; Pan, Shuang; Shi, Menghao; Li, Jie; Hu, Haiyang; Qiao, Mingxi; Chen, Dawei; Zhao, Xiuli

    2018-11-01

    Mitochondrial-targeting therapy was considered to be a promising approach for the efficient treatment of cancer while positive charge induced nonspecific cytotoxicity severely limits its application. To overcome this drawback, a novel mitochondria targeted conjugate triphenylphosphine-docetaxel (TD) has been synthesized successfully and incorporated it into liposomes (EPSLP/TD), which possessed excellent pH-sensitive characteristic, EphA 10 mediated active targetability as well as mitochondria-targeting capability. EPSLP/TD was characterized to have a small particle size, high-encapsulation efficiency and excellent pH-sensitive characteristic. Compared with DTX-loaded liposomes (EPSLP/DTX), EPSLP/TD possessed higher cytotoxicity against MCF-7 cell line. Mitochondrial-targeting assay demonstrated mitochondria-targeting moiety triphenylphosphine (TPP) could efficiently deliver DTX to mitochondria. Western immunoblotting assay indicated that EPSLP/TD could efficiently deliver antitumor drug to mitochondria and induce cell apoptosis via mitochondria-mediated apoptosis pathway. In vivo antitumor study demonstrated EPSLP/TD owed excellent in vivo antitumor activity. Histological assay demonstrated EPSLP/TD showed strongly apoptosis inducing effect, anti-proliferation effect and anti-angiogenesis effect. This work investigated the potential of hierarchical targeting pH-sensitive liposomes is a suitable carrier to activate mitochondria-mediated apoptosis pathway for cancer therapy.

  16. A quantitative measure of handwriting dysfluency for assessing tardive dyskinesia.

    PubMed

    Caligiuri, Michael P; Teulings, Hans-Leo; Dean, Charles E; Lohr, James B

    2015-04-01

    Tardive dyskinesia (TD) is a movement disorder commonly associated with chronic exposure to antidopaminergic medications, which may be in some cases disfiguring and socially disabling. The consensus from a growing body of research on the incidence and prevalence of TD in the modern era of antipsychotics indicates that this disorder has not disappeared continues to challenge the effective management of psychotic symptoms in patients with schizophrenia. A fundamental component in an effective strategy for managing TD is its reliable and accurate assessment. In the present study, we examined the clinical utility of a brief handwriting dysfluency measure for quantifying TD. Digitized samples of handwritten circles and loops were obtained from 62 psychosis patients with or without TD and from 50 healthy subjects. Two measures of dysfluent pen movements were extracted from each vertical pen stroke, including normalized jerk and the number of acceleration peaks. Tardive dyskinesia patients exhibited significantly higher dysfluency scores than non-TD patients and controls. Severity of handwriting movement dysfluency was correlated with Abnormal Involuntary Movement Scale severity ratings for some tasks. The procedure yielded high degrees of test-retest reliability. These results suggest that measures of handwriting movement dysfluency may be particularly useful for objectively evaluating the efficacy of pharmacotherapeutic strategies for treating TD.

  17. Prospective study of pathogens in asymptomatic travellers and those with diarrhoea: aetiological agents revisited.

    PubMed

    Lääveri, T; Antikainen, J; Pakkanen, S H; Kirveskari, J; Kantele, A

    2016-06-01

    Travellers' diarrhoea (TD) remains the most frequent health problem encountered by visitors to the (sub)tropics. Traditional stool culture identifies the pathogen in only 15% of cases. Exploiting PCR-based methods, we investigated TD pathogens with a focus on asymptomatic travellers and severity of symptoms. Pre- and post-travel stools of 382 travellers with no history of antibiotic use during travel were analysed with a multiplex quantitative PCR for Salmonella, Yersinia, Campylobacter, Shigella, Vibrio cholerae and five diarrhoeagenic Escherichia coli: enteroaggregative (EAEC), enteropathogenic (EPEC), enterotoxigenic (ETEC), enterohaemorrhagic (EHEC) and enteroinvasive (EIEC). The participants were categorized by presence/absence of TD during travel and on return, and by severity of symptoms. A pathogen was indentified in 61% of the asymptomatic travellers, 83% of those with resolved TD, and 83% of those with ongoing TD; 25%, 43% and 53% had multiple pathogens, respectively. EPEC, EAEC, ETEC and Campylobacter associated especially with ongoing TD symptoms. EAEC and EPEC proved more common than ETEC. To conclude, modern methodology challenges our perception of stool pathogens: all pathogens were common both in asymptomatic and symptomatic travellers. TD has a multibacterial nature, but diarrhoeal symptoms mostly associate with EAEC, EPEC, ETEC and Campylobacter. Copyright © 2016 The Authors. Published by Elsevier Ltd.. All rights reserved.

  18. Exact PsTd invariant and PsTd symmetric breaking solutions, symmetry reductions and Bäcklund transformations for an AB-KdV system

    NASA Astrophysics Data System (ADS)

    Jia, Man; Lou, Sen Yue

    2018-05-01

    In natural and social science, many events happened at different space-times may be closely correlated. Two events, A (Alice) and B (Bob) are defined as correlated if one event is determined by another, say, B = f ˆ A for suitable f ˆ operators. A nonlocal AB-KdV system with shifted-parity (Ps, parity with a shift), delayed time reversal (Td, time reversal with a delay) symmetry where B =Ps ˆ Td ˆ A is constructed directly from the normal KdV equation to describe two-area physical event. The exact solutions of the AB-KdV system, including PsTd invariant and PsTd symmetric breaking solutions are shown by different methods. The PsTd invariant solution show that the event happened at A will happen also at B. These solutions, such as single soliton solutions, infinitely many singular soliton solutions, soliton-cnoidal wave interaction solutions, and symmetry reduction solutions etc., show the AB-KdV system possesses rich structures. Also, a special Bäcklund transformation related to residual symmetry is presented via the localization of the residual symmetry to find interaction solutions between the solitons and other types of the AB-KdV system.

  19. The influence of amorphization methods on the apparent solubility and dissolution rate of tadalafil.

    PubMed

    Wlodarski, K; Sawicki, W; Paluch, K J; Tajber, L; Grembecka, M; Hawelek, L; Wojnarowska, Z; Grzybowska, K; Talik, E; Paluch, M

    2014-10-01

    This study for the first time investigates the solubility and dissolution rate of amorphous tadalafil (Td)--a poorly water soluble chemical compound which is commonly used for treating the erectile dysfunction. To convert the crystalline form of Td drug to its amorphous counterpart we have employed most of the commercially available amorphization techniques i.e. vitrification, cryogenic grinding, ball milling, spray drying, freeze drying and antisolvent precipitation. Among the mentioned methods only quenched cooling of the molten sample was found to be an inappropriate method of Td amorphization. This is due to the thermal decomposition of Td above 200°C, as proved by the thermogravimetric analysis (TGA). Disordered character of all examined samples was confirmed using differential scanning calorimetry (DSC) and X-ray powder diffraction (PXRD). In the case of most amorphous powders, the largest 3-fold increase of apparent solubility was observed after 5 min, indicating their fast recrystallization in water. On the other hand, the partially amorphous precipitate of Td and hypromellose enhanced the solubility of Td approximately 14 times, as compared with a crystalline substance, which remained constant for half an hour. Finally, disk intrinsic dissolution rate (DIDR) of amorphous forms of Td was also examined. Copyright © 2014 Elsevier B.V. All rights reserved.

  20. Communicative Gesture Use in Infants with and without Autism: A Retrospective Home Video Study

    PubMed Central

    Watson, Linda R.; Crais, Elizabeth R.; Baranek, Grace T.; Dykstra, Jessica R.; Wilson, Kaitlyn P.

    2012-01-01

    Purpose Compare gesture use in infants with autism to infants with other developmental disabilities (DD) or typical development (TD). Method Children with autism (n = 43), other DD (n = 30), and TD (n = 36) were recruited at ages 2 to 7 years. Parents provided home videotapes of children in infancy. Staff compiled video samples for two age intervals (9-12 and 15-18 months), and coded samples for frequency of social interaction (SI), behavior regulation (BR), and joint attention (JA) gestures. Results At 9-12 months, infants with autism were less likely to use JA gestures than infants with other DD or TD, and less likely to use BR gestures than infants with TD. At 15-18 months, infants with autism were less likely than infants with other DD to use SI or JA gestures, and less likely than infants with TD to use BR, SI, or JA gestures. Among infants able to use gestures, infants with autism used fewer BR gestures than those with TD at 9-12 months, and fewer JA gestures than infants with other DD or TD at 15-18 months. Conclusions Differences in gesture use in infancy have implications for early autism screening, assessment, and intervention. PMID:22846878

  1. Abnormalities in metabolite concentrations in tourette's disorder and obsessive-compulsive disorder-A proton magnetic resonance spectroscopy study.

    PubMed

    Fan, Siyan; Cath, Danielle C; van den Heuvel, Odile A; van der Werf, Ysbrand D; Schöls, Caroline; Veltman, Dick J; Pouwels, Petra J W

    2017-03-01

    Abnormal glutamatergic transmission in cortico-striato-thalamo-cortical (CSTC) circuits is thought to be involved in the pathophysiology of Tourette's disorder (TD) and obsessive-compulsive disorder (OCD). Using proton magnetic resonance spectroscopy, the current study aimed to investigate regional concentrations of glutamatergic compounds in TD and OCD patients in comparison to healthy control subjects (HC). Twenty-three TD patients, 20 OCD patients and 22 HC were included. Short echo-time single-voxel 3T MRS was obtained from dorsal anterior cingulate cortex (dACC) and midline bilateral thalamus. The 3-group comparison showed a significant difference in choline concentration in the thalamus. Thalamic choline was highest in OCD patients, showing a significant difference with TD, and a trend compared to HC (post-hoc analyses). Glutamine in dACC correlated negatively with tic severity scores in TD patients, while glutamate in thalamus correlated positively with anxiety severity scores in OCD patients. These findings suggest subtle differences in metabolites in CSTC areas between TD and OCD. Alterations of choline concentrations seem to be both regional (only in thalamus, not in dACC) and disease specific in OCD pathology. The findings need replication in larger groups, but encourage further research into glutamatergic metabolites in TD and OCD. Copyright © 2017 Elsevier Ltd. All rights reserved.

  2. Validation and Clinical Utility of the hERG IC50:Cmax Ratio to Determine the Risk of Drug-Induced Torsades de Pointes: A Meta-Analysis.

    PubMed

    Lehmann, David F; Eggleston, William D; Wang, Dongliang

    2018-03-01

    Use of the QT interval corrected for heart rate (QTc) on the electrocardiogram (ECG) to predict torsades de pointes (TdP) risk from culprit drugs is neither sensitive nor specific. The ratio of the half-maximum inhibitory concentration of the hERG channel (hERG IC50) to the peak serum concentration of unbound drug (C max ) is used during drug development to screen out chemical entities likely to cause TdP. To validate the use of the hERG IC50:C max ratio to predict TdP risk from a culprit drug by its correlation with TdP incidence. Medline (between 1966 and March 2017) was accessed for hERG IC50 and C max values from the antihistamine, fluoroquinolone, and antipsychotic classes to identify cases of drug-induced TdP. Exposure to a culprit drug was estimated from annual revenues reported by the manufacturer. Inclusion criteria for TdP cases were provision of an ECG tracing that demonstrated QTc prolongation with TdP and normal serum values of potassium, calcium, and magnesium. Cases reported in patients with a prior rhythm disturbance and those involving a drug interaction were excluded. The Meta-Analysis of Observational Studies in Epidemiology checklist was used for epidemiological data extraction by two authors. Negligible risk drugs were defined by an hERG IC50:C max ratio that correlated with less than a 5% chance of one TdP event for every 100 million exposures (relative risk [RR] 1.0). The hERG IC50:C max ratio correlated with TdP risk (0.312; 95% confidence interval 0.205-0.476, p<0.0001), a ratio of 80 (RR 1.0). The RR from olanzapine is on par with loratadine; ziprasidone is comparable with ciprofloxacin. Drugs with an RR greater than 50 include astemizole, risperidone, haloperidol, and thioridazine. The hERG IC50:C max ratio was correlated with TdP incidence for culprit drugs. This validation provides support for the potential use of the hERG IC50:C max ratio for clinical decision making in instances of drug selection where TdP risk is a concern. © 2018 Pharmacotherapy Publications, Inc.

  3. Inconvenience due to travelers' diarrhea: a prospective follow-up study

    PubMed Central

    2011-01-01

    Background Limited data exist documenting the degree to which travelers are inconvenienced by travelers' diarrhea (TD). We performed a prospective follow-up study at the travel clinic of Leiden University Medical Center in The Netherlands to determine the degree of inconvenience and to determine how experiencing TD affects travelers' perception. Methods Healthy adults who intended to travel to the (sub)tropics for less than two months were invited to take part. Participants filled out a web-based questionnaire before departure and after returning home. TD was defined as three or more unformed stools during a 24-hour period. Results 390 of 776 Eligible travelers completed both questionnaires. Participants' median age was 31 years and mean travel duration 23 days. Of 160 travelers who contracted TD (incidence proportion 41%, median duration of TD episode 2.5 days) the majority (107/160, 67%) could conduct their activity program as planned despite having diarrhea. However, 21% (33/160) were forced to alter their program and an additional 13% (20/160) were confined to their accommodation for one or more daylight days; 53 travelers (33%) used loperamide and 14 (9%) an antibiotic. Eight travelers (5%) consulted a physician for the diarrheal illness. When asked about the degree of inconvenience brought on by the diarrheal illness, 39% categorized it as minor or none at all, 34% as moderate and 27% as large or severe. In those who regarded the episode of TD a major inconvenience, severity of symptoms was greater and use of treatment and necessity to alter the activity program were more common. Travelers who contracted travelers' diarrhea considered it less of a problem in retrospect than they had thought it would be before departure. Conclusion Conventional definitions of TD encompass many mild cases of TD (in our study at least a third of all cases) for which treatment is unlikely to provide a significant health benefit. By measuring the degree of inconvenience brought on by TD, researchers and policy makers may be able to better distinguish 'significant TD' from mild TD, thus allowing for a more precise estimation of the size of the target population for vaccination or stand-by antibiotic prescription and of the benefit of such measures. PMID:22099542

  4. Short-Lasting Episodes of Torsade de Pointes in the Chronic Atrioventricular Block Dog Model Have a Focal Mechanism, While Longer-Lasting Episodes Are Maintained by Re-Entry.

    PubMed

    Vandersickel, Nele; Bossu, Alexandre; De Neve, Jan; Dunnink, Albert; Meijborg, Veronique M F; van der Heyden, Marcel A G; Beekman, Jet D M; De Bakker, Jacques M T; Vos, Marc A; Panfilov, Alexander V

    2017-12-26

    This study investigated the arrhythmogenic mechanisms responsible for torsade de pointes (TdP) in the chronic atrioventricular block dog model, known for its high susceptibility for TdP. The mechanism of TdP arrhythmias has been under debate for many years. Focal activity as well as re-entry have both been mentioned in the initiation and the perpetuation of TdP. In 5 TdP-sensitive chronic atrioventricular block dogs, 56 needle electrodes were evenly distributed transmurally to record 240 unipolar local electrograms simultaneously. Nonterminating (NT) episodes were defibrillated after 10 s. Software was developed to automatically detect activation times and to create 3-dimensional visualizations of the arrhythmia. For each episode of ectopic activity (ranging from 2 beats to NT episodes), a novel methodology was created to construct directed graphs of the wave propagation and detect re-entry loops by using an iterative depth-first-search algorithm. Depending on the TdP definition (number of consecutive ectopic beats), we analyzed 29 to 54 TdP: 29 were longer than 5 beats. In the total group, 9 were NT and 45 were self-terminating. Initiation and termination were always based on focal activity. Re-entry becomes more important in the longer-lasting episodes (>14 beats), whereas in all NT TdP, re-entry was the last active mechanism. During re-entry, excitation fronts were constantly present in the heart, while during focal TdP, there was always a silent interval between 2 consecutive waves (142 ms) during which excitation fronts were absent. Interbeat intervals were significantly smaller for re-entry episodes-220 versus 310 ms in focal. Electrograms recorded in particular areas during NT TdP episodes had significantly smaller amplitude (0.38) than during focal episodes (0.59). TdP can be driven by focal activity as well as by re-entry depending on the duration of the episode. NT episodes are always maintained by re-entry, which can be identified in local unipolar electrograms by shorter interbeat intervals and smaller deflection amplitude. Copyright © 2017 American College of Cardiology Foundation. Published by Elsevier Inc. All rights reserved.

  5. Electronic absorption, vibrational spectra, nonlinear optical properties, NBO analysis and thermodynamic properties of N-(4-nitro-2-phenoxyphenyl) methanesulfonamide molecule by ab initio HF and density functional methods.

    PubMed

    Rajamani, T; Muthu, S; Karabacak, M

    2013-05-01

    In this work, the vibrational spectral analysis was carried out by using FT-Raman and FT-IR spectroscopy in the range 4000-100 cm(-1) and 4000-400 cm(-1), respectively, for N-(4-nitro-2-phenoxyphenyl) methanesulfonamide molecule. Theoretical calculations were performed by ab initio RHF and density functional theory (DFT) method using 6-31G(d,p) and 6-311G(d,p) basis sets. The complete vibrational assignments of wavenumbers were made on the basis of potential energy distribution (PED). The results of the calculations were applied to simulated spectra of the title compound, which show excellent agreement with observed spectra. The frontier orbital energy gap and dipole moment illustrates the high reactivity of the title molecule. The first order hyperpolarizability (β0) and related properties (μ, α and Δα) of the molecule were also calculated. Stability of the molecule arising from hyperconjugative interactions and charge delocalization were analyzed using natural bond orbital (NBO) analysis. The results show that electron density (ED) in the σ(*) and π(*) anti-bonding orbitals and second order delocalization energies (E2) confirm the occurrence of intramolecular charge transfer (ICT) within the molecule. UV-vis spectrum of the compound was recorded in the region 200-500 nm in ethanol and electronic properties such as excitation energies, oscillator strength and wavelength were calculated by TD-DFT/B3LYP, CIS and TD-HF methods using 6-31G(d,p) basis set. Molecular electrostatic potential (MEP) and HOMO-LUMO energy levels are also constructed. The thermodynamic properties of the title compound were calculated at different temperatures and the results reveals the heat capacity (C), and entropy (S) increases with rise in temperature. Copyright © 2013 Elsevier B.V. All rights reserved.

  6. DFT and TD-DFT study of the adsorption and detection of sulfur mustard chemical warfare agent by the C24, C12Si12, Al12N12, Al12P12, Be12O12, B12N12 and Mg12O12 nanocages

    NASA Astrophysics Data System (ADS)

    Jouypazadeh, Hamidreza; Farrokhpour, Hossein

    2018-07-01

    In the present research, the interaction of sulfur mustard, a chemical warfare agent, with the surface of C24, C12Si12, Al12N12, Al12P12, Be12O12, B12N12 and Mg12O12 nanocages was studied using the dispersion corrected density function theory (DFT-D3) method. The calculated adsorption energies of sulfur mustard on the surface of the nanocages showed that the Al12N12, C12Si12 and Mg12O12 are useful for the adsorption of the sulfur mustard. The quantum theory atom in molecule (QTAIM) analysis was used to study the nature of interactions of sulfur mustard with the surface of the selected nanocages. Based on QTAIM analysis, the majority of interactions of sulfur and chlorine atoms of sulfur mustard with the surface of the considered nanocages are covalent and quasi covalent whereas the interactions of hydrogen atoms of sulfur mustard with the surface of the nanocages are generally non-covalent. The charge transfer between sulfur mustard and the nanocages as well as chemical quantum descriptors of complexes were calculated using natural bond orbital (NBO) method. The most electron charge transfers from the sulfur mustard to B12N12 nanocage where the S atom of sulfur mustard donor a chemical bond to B atom of the nanocage. The ability of the considered nanocages for detecting sulfur mustard was studied using time-dependent density function theory (TD-DFT) and density of state (DOS) diagram. It is found that the C24, Al12P12, Be12O12 and B12N12 nanocages are useful sensors for this chemical agent.

  7. DFT/TD-DFT study on the electronic and spectroscopic properties of hollow cubic and hollow spherical (ZnO) m quantum dots interacting with CO, NO2 and SO3 molecules

    NASA Astrophysics Data System (ADS)

    Gopalakrishnan, Sankarasubramanian; Shankar, Ramasamy; Kolandaivel, Ponmalai

    2018-03-01

    Hollow spherical (HS) and hollow cubic (HC) (ZnO) m quantum dots (QDs) were constructed and optimized using density functional theory (DFT) method. CO, NO2 and SO3 molecules were used to interact with the HC and HS (ZnO) m QDs at the centre and on the surface of the QDs. The changes in the electronic energy levels of HC and HS (ZnO) m QDs due to the interactions of CO, NO2 and SO3 molecules have been studied. The electronic and spectroscopic properties, such as density of states, HOMO-LUMO energy gap, absorption spectra, IR and Raman spectra of HC and HS (ZnO) m QDs have been studied using DFT and Time dependent-DFT (TD-DFT) methods. The interaction energy values show that the SO3 molecule has strongly interacted with HC and HS (ZnO) m QDs than the CO and NO2 molecules. The results of the density of states show that the HC QDs have peaks that are very close to each other, whereas the same is found to be broad in the HS QDs. The HOMO-LUMO energy gap is more for the HS QDs than the HC QDs, and also it gets decreased, when the NO2 and SO3 molecules interact at the centre of the HC and HS (ZnO) m QDs. The blue and red shifts were observed in the absorption spectra of HS and HC QDs. The natural transition orbital (NTO) plot reveals that the interaction of the molecules on the surface of the QDs reduce the chance of electron-hole recombination; hence the energy gap increases for NO2 and SO3 molecular interactions on the surface of the HC and HS (ZnO) m QDs. The vibrational assignments have been made for HC and HS QDs interacting with CO, NO2 and SO3 molecules.

  8. Electronic Excitations in Solution: The Interplay between State Specific Approaches and a Time-Dependent Density Functional Theory Description.

    PubMed

    Guido, Ciro A; Jacquemin, Denis; Adamo, Carlo; Mennucci, Benedetta

    2015-12-08

    We critically analyze the performances of continuum solvation models when coupled to time-dependent density functional theory (TD-DFT) to predict solvent effects on both absorption and emission energies of chromophores in solution. Different polarization schemes of the polarizable continuum model (PCM), such as linear response (LR) and three different state specific (SS) approaches, are considered and compared. We show the necessity of introducing a SS model in cases where large electron density rearrangements are involved in the excitations, such as charge-transfer transitions in both twisted and quadrupolar compounds, and underline the very delicate interplay between the selected polarization method and the chosen exchange-correlation functional. This interplay originates in the different descriptions of the transition and ground/excited state multipolar moments by the different functionals. As a result, the choice of both the DFT functional and the solvent polarization scheme has to be consistent with the nature of the studied electronic excitation.

  9. Density functional theory studies on the structures and electronic communication of meso-ferrocenylporphyrins: long range orbital coupling via porphyrin core.

    PubMed

    Zhang, Lijuan; Qi, Dongdong; Zhang, Yuexing; Bian, Yongzhong; Jiang, Jianzhuang

    2011-02-01

    The molecular and electronic structures together with the electronic absorption spectra of a series of metal free meso-ferrocenylporphyrins, namely 5-ferrocenylporphyrin (1), 5,10-diferrocenylporphyrin (2), 5,15-diferrocenylporphyrin (3), 5,10,15-triferrocenylporphyrin (4), and 5,10,15,20-tetraferrocenylporphyrin (5) have been studied with the density functional theory (DFT) and time-dependent density functional theory (TD-DFT) methods. For the purpose of comparative studies, metal free porphyrin without any ferrocenyl group (0) and isolated ferrocene (6) were also calculated. The effects of the number and position of meso-attached ferrocenyl substituents on their molecular and electronic structures, atomic charges, molecular orbitals, and electronic absorption spectra of 1-5 were systematically investigated. The orbital coupling is investigated in detail, explaining well the long range coupling of ferrocenyl substituents connected via porphyrin core and the systematic change in the electronic absorption spectra of porphyrin compounds. Copyright © 2010 Elsevier Inc. All rights reserved.

  10. Thermal desorption comprehensive two-dimensional gas chromatography coupled to time of flight mass spectrometry for vapour phase mainstream tobacco smoke analysis.

    PubMed

    Savareear, Benjamin; Brokl, Michał; Wright, Chris; Focant, Jean-Francois

    2017-11-24

    A thermal desorption comprehensive two-dimensional gas chromatography coupled to time-of-flight mass spectrometry (TD-GC×GC-TOFMS) method has been developed for the analysis of mainstream tobacco smoke (MTS) vapour phase (VP). The selection process of the sample introduction approach involved comparing the results obtained from three different approaches: a) use of gas sampling bag followed by SPME (Tedlar ® -SPME), b) gas sampling bag followed by TD (Tedlar ® -TD), and c) sampling directly on TD sorbents (Direct-TD). Six different SPME fibers and six different TD sorbent beds were evaluated for the extraction capacities in terms of total number of peaks and related intensities or peak areas. The best results were obtained for the Direct-TD approach using Tenax TA/Carbograph1TD/Carboxen1003 sorbent tubes. The optimisation of TD tube desorption parameters was carried out using a face-centered central composite experimental design and resulted in the use of the Tenax TA/Carbograph 1TD/Carboxen 1003 sorbent with a 7.5min desorption time, a 60mL/min tube desorption flow, and a 250°C tube desorption temperature. The optimised method was applied to the separation of MTS-VP constituents, with 665 analytes detected. The method precision ranged from 1% to 15% for over 99% of identified peak areas and from 0% to 3% and 0% to 1% for both first ( 1 t R ) and second ( 2 t R ) dimension retention times, respectively. The method was applied to the analyses of two cigarette types differing in their filter construction. Principal component analysis (PCA) allowed a clear differentiation of the studied cigarette types (PC1 describing 94% of the explained variance). Supervised Fisher ratio analysis permitted the identification of compounds responsible for the chemical differences between the two sample types. A set of 91 most relevant compounds was selected by applying a Fisher ratio cut-off approach and most of them were selectively removed by one of the cigarette filter types. Copyright © 2017 Elsevier B.V. All rights reserved.

  11. Thyroid dysfunction in Chinese hepatitis C patients: Prevalence and correlation with TPOAb and CXCL10.

    PubMed

    Zhang, Ren-Wen; Shao, Cui-Ping; Huo, Na; Li, Min-Ran; Xi, Hong-Li; Yu, Min; Xu, Xiao-Yuan

    2015-09-07

    To investigate the relationship among pretreatment serum CXC chemokine ligand 10 (CXCL10), thyroid peroxidase antibody (TPOAb) levels and thyroid dysfunction (TD) in Chinese hepatitis C patients. One hundred and thirty-nine treatment-naive genotype 1 chronic hepatitis C patients with no history of TD or treatment with thyroid hormones were enrolled in this study. Patients underwent peginterferon alfa-2a/ribavirin (PegIFNα-2a/RBV) treatment for 48 wk, followed by detection of clinical factors at each follow-up point. Hepatitis C virus (HCV) antibodies were analyzed using microsomal chemiluminescence, and serum HCV RNA was measured by real-time PCR assay at 0, 4, 12, 24 and 48 wk after the initiation of therapy and 24 wk after the end of therapy. To assess thyroid function, serum thyroid stimulating hormone (TSH), free thyroxine (FT4), free triodothyronine (FT3) and TPOAb/thyroglobulin antibody (TGAb) levels were determined using chemiluminescent immunoassays every 3 mo. Serum CXCL10 levels were determined at baseline. The prevalence of TD was 18.0%. Twenty-one (84.0%) out of twenty-five patients exhibited normal thyroid function at week 24 after therapy. The rate of sustained virological response to PegIFNα-2a/RBV in our study was 59.0% (82/139), independent of thyroid function. Pretreatment serum CXCL10 levels were significantly increased in patients with euthyroid status compared with patients with TD (495.2 ± 244.2 pg/mL vs 310.0 ± 163.4 pg/mL, P = 0.012). Patients with TD were more frequently TPOAb-positive than non-TD (NTD) patients (24.2% vs 12.3%, P = 0.047) at baseline. Three of the one hundred and fifteen patients without TPOAb at baseline developed TD at the end of treatment (37.5% vs 2.6%, P = 0.000). Female patients exhibited an increased risk for developing TD compared with male patients (P = 0.014). Lower pretreatment serum CXCL10 levels are associated with TD, and TD prevalence increases in female patients and patients who are positive for TPOAb at baseline.

  12. Correlating Oxygen Evolution Catalysts Activity and Electronic Structure by a High-Throughput Investigation of Ni1-y-zFeyCrzOx

    PubMed Central

    Schwanke, Christoph; Stein, Helge Sören; Xi, Lifei; Sliozberg, Kirill; Schuhmann, Wolfgang; Ludwig, Alfred; Lange, Kathrin M.

    2017-01-01

    High-throughput characterization by soft X-ray absorption spectroscopy (XAS) and electrochemical characterization is used to establish a correlation between electronic structure and catalytic activity of oxygen evolution reaction (OER) catalysts. As a model system a quasi-ternary materials library of Ni1-y-zFeyCrzOx was synthesized by combinatorial reactive magnetron sputtering, characterized by XAS, and an automated scanning droplet cell. The presence of Cr was found to increase the OER activity in the investigated compositional range. The electronic structure of NiII and CrIII remains unchanged over the investigated composition spread. At the Fe L-edge a linear combination of two spectra was observed. These spectra were assigned to FeIII in Oh symmetry and FeIII in Td symmetry. The ratio of FeIII Oh to FeIII Td increases with the amount of Cr and a correlation between the presence of the FeIII Oh and a high OER activity is found. PMID:28287134

  13. Correlating Oxygen Evolution Catalysts Activity and Electronic Structure by a High-Throughput Investigation of Ni1-y-zFeyCrzOx

    NASA Astrophysics Data System (ADS)

    Schwanke, Christoph; Stein, Helge Sören; Xi, Lifei; Sliozberg, Kirill; Schuhmann, Wolfgang; Ludwig, Alfred; Lange, Kathrin M.

    2017-03-01

    High-throughput characterization by soft X-ray absorption spectroscopy (XAS) and electrochemical characterization is used to establish a correlation between electronic structure and catalytic activity of oxygen evolution reaction (OER) catalysts. As a model system a quasi-ternary materials library of Ni1-y-zFeyCrzOx was synthesized by combinatorial reactive magnetron sputtering, characterized by XAS, and an automated scanning droplet cell. The presence of Cr was found to increase the OER activity in the investigated compositional range. The electronic structure of NiII and CrIII remains unchanged over the investigated composition spread. At the Fe L-edge a linear combination of two spectra was observed. These spectra were assigned to FeIII in Oh symmetry and FeIII in Td symmetry. The ratio of FeIII Oh to FeIII Td increases with the amount of Cr and a correlation between the presence of the FeIII Oh and a high OER activity is found.

  14. Responses of transgenic Arabidopsis plants and recombinant yeast cells expressing a novel durum wheat manganese superoxide dismutase TdMnSOD to various abiotic stresses.

    PubMed

    Kaouthar, Feki; Ameny, Farhat-Khemakhem; Yosra, Kamoun; Walid, Saibi; Ali, Gargouri; Faiçal, Brini

    2016-07-01

    In plant cells, the manganese superoxide dismutase (Mn-SOD) plays an elusive role in the response to oxidative stress. In this study, we describe the isolation and functional characterization of a novel Mn-SOD from durum wheat (Triticum turgidum L. subsp. Durum), named TdMnSOD. Molecular phylogeny analysis showed that the durum TdMnSOD exhibited high amino acids sequence identity with other Mn-SOD plants. The three-dimensional structure showed that TdMnSOD forms a homotetramer and each subunit is composed of a predominantly α-helical N-terminal domain and a mixed α/β C-terminal domain. TdMnSOD gene expression analysis showed that this gene was induced by various abiotic stresses in durum wheat. The expression of TdMnSOD enhances tolerance of the transformed yeast cells to salt, osmotic, cold and H2O2-induced oxidative stresses. Moreover, the analysis of TdMnSOD transgenic Arabidopsis plants subjected to different environmental stresses revealed low H2O2 and high proline levels as compared to the wild-type plants. Compared with the non-transformed plants, an increase in the total SOD and two other antioxidant enzyme activities including catalase (CAT) and peroxidases (POD) was observed in the three transgenic lines subjected to abiotic stress. Taken together, these data provide evidence for the involvement of durum wheat TdMnSOD in tolerance to multiple abiotic stresses in crop plants. Copyright © 2016 Elsevier GmbH. All rights reserved.

  15. Effectiveness of the WC/rBS oral cholera vaccine in the prevention of traveler's diarrhea: a prospective cohort study.

    PubMed

    López-Gigosos, Rosa; Campins, Magda; Calvo, María J; Pérez-Hoyos, Santiago; Díez-Domingo, Javier; Salleras, Luis; Azuara, María T; Martínez, Xavier; Bayas, José M; Ramón Torrell, Josep M; Pérez-Cobaleda, María A; Núñez-Torrón, María E; Gorgojo, Lydia; García-Rodríguez, Magdalena; Díez-Díaz, Rosa; Armadans, Luis; Sánchez-Fernández, Concepción; Mejías, Teresa; Masuet, Cristina; Pinilla, Rafael; Antón, Nieves; Segarra, Pilar

    2013-03-01

    Traveler's diarrhea (TD) is the most frequent disease among people from industrialized countries who travel to less developed ones, especially sub-Saharan Africa, Southern Asia and South America. The most common bacteria causing TD is enterotoxigenic Escherichia coli (ETEC). The WC/rBS cholera vaccine (Dukoral) has been shown to induce cross-protection against ETEC by means of the B subunit of the cholera toxin. The aim of the study was to evaluate the effectiveness of the WC/rBS cholera vaccine in preventing TD. Between May 1 and September 30 (2007), people seeking pre-travel advice in ten Spanish international vaccination centers were included in a prospective cohort study of travelers to cholera risk countries. The incidence rates of TD were adjusted for variables whose frequencies were statistically different (entry point 0.10) between the vaccinated and non-vaccinated cohorts. The vaccinated cohort (n = 544 travelers) included people vaccinated with the WC/rBS cholera vaccine, and the non-vaccinated cohort (n = 530 travelers) by people not vaccinated. The cumulative incidence rate of TD was 1.69 in vaccinated and 2.14 in non-vaccinated subjects. The adjusted relative risk of TD in vaccinated travelers was 0.72 (95% CI: 0.58-0.88) and the adjusted vaccination effectiveness was 28% (95% CI: 12-42). The WC/rBS cholera vaccine prevents TD in 2 out of 7 travelers (preventive fraction: 28%). The number needed to vaccinate (NNV) to prevent 1 case of TD is 10.

  16. Adverse Drug Event Causality Analysis (ADECA): A Process for Evaluating Evidence and Assigning Drugs to Risk Categories for Sudden Death.

    PubMed

    Woosley, Raymond L; Romero, Klaus; Heise, Craig W; Gallo, Tyler; Tate, Jared; Woosley, Raymond David; Ward, Sophie

    2017-06-01

    Growing evidence indicates that many drugs have the ability to cause a potentially lethal cardiac arrhythmia, torsades de pointes (TdP). This necessitates the development of a compilation of drugs that have this potential toxicity. Such a list is helpful in identifying the etiology of TdP in patients taking multiple drugs and assists decision making by those caring for patients at high risk of TdP. The Arizona Center for Education and Research on Therapeutics (AZCERT) has developed a process to standardize the identification of drugs and place them in risk categories for their clinical ability to cause TdP and QT prolongation. AZCERT's Adverse Drug Event Causality Analysis (ADECA) utilizes 16 types of data drawn from four sources to compile an open-source knowledge base, QTdrugs, which is maintained on the CredibleMeds.org website. Because the evidence for most drugs is incomplete, the ADECA process is used to place drugs into one of three categories that represent different levels of certainty: known TdP risk, possible TdP risk, and conditional TdP risk. Each category has strict evidentiary requirements for clinical evidence of TdP and/or QT prolongation. These are described in this paper. Because evidence can evolve over time, the ADECA process includes the continuous gathering and analysis of newly emerging evidence to revise the lists. The QTdrugs lists have proven to be a valued, readily available, commercial influence-free resource for healthcare providers, patients, researchers, and authors of consensus guidelines for the safe use of medicines.

  17. MSBIS: A Multi-Step Biomedical Informatics Screening Approach for Identifying Medications that Mitigate the Risks of Metoclopramide-Induced Tardive Dyskinesia.

    PubMed

    Xu, Dong; Ham, Alexandrea G; Tivis, Rickey D; Caylor, Matthew L; Tao, Aoxiang; Flynn, Steve T; Economen, Peter J; Dang, Hung K; Johnson, Royal W; Culbertson, Vaughn L

    2017-12-01

    In 2009 the U.S. Food and Drug Administration (FDA) placed a black box warning on metoclopramide (MCP) due to the increased risks and prevalence of tardive dyskinesia (TD). In this study, we developed a multi-step biomedical informatics screening (MSBIS) approach leveraging publicly available bioactivity and drug safety data to identify concomitant drugs that mitigate the risks of MCP-induced TD. MSBIS includes (1) TargetSearch (http://dxulab.org/software) bioinformatics scoring for drug anticholinergic activity using CHEMBL bioactivity data; (2) unadjusted odds ratio (UOR) scoring for indications of TD-mitigating effects using the FDA Adverse Event Reporting System (FAERS); (3) adjusted odds ratio (AOR) re-scoring by removing the effect of cofounding factors (age, gender, reporting year); (4) logistic regression (LR) coefficient scoring for confirming the best TD-mitigating drug candidates. Drugs with increasing TD protective potential and statistical significance were obtained at each screening step. Fentanyl is identified as the most promising drug against MCP-induced TD (coefficient: -2.68; p-value<0.01). The discovery is supported by clinical reports that patients fully recovered from MCP-induced TD after fentanyl-induced general anesthesia. Loperamide is identified as a potent mitigating drug against a broader range of drug-induced movement disorders through pharmacokinetic modifications. Using drug-induced TD as an example, we demonstrated that MSBIS is an efficient in silico tool for unknown drug-drug interaction detection, drug repurposing, and combination therapy design. Copyright © 2017 The Authors. Published by Elsevier B.V. All rights reserved.

  18. Effectiveness of the WC/rBS oral cholera vaccine in the prevention of traveler's diarrhea

    PubMed Central

    López-Gigosos, Rosa; Campins, Magda; Calvo, María J.; Pérez-Hoyos, Santiago; Díez-Domingo, Javier; Salleras, Luis; Azuara, María T.; Martínez, Xavier; Bayas, José M.; Ramón Torrell, Josep M.; Pérez-Cobaleda, María A.; Núñez-Torrón, María E.; Gorgojo, Lydia; García-Rodríguez, Magdalena; Díez-Díaz, Rosa; Armadans, Luis; Sánchez-Fernández, Concepción; Mejías, Teresa; Masuet, Cristina; Pinilla, Rafael; Antón, Nieves; Segarra, Pilar

    2013-01-01

    Objective: Traveler’s diarrhea (TD) is the most frequent disease among people from industrialized countries who travel to less developed ones, especially sub-Saharan Africa, Southern Asia and South America. The most common bacteria causing TD is enterotoxigenic Escherichia coli (ETEC). The WC/rBS cholera vaccine (Dukoral®) has been shown to induce cross-protection against ETEC by means of the B subunit of the cholera toxin. The aim of the study was to evaluate the effectiveness of the WC/rBS cholera vaccine in preventing TD. Methods: Between May 1 and September 30 (2007), people seeking pre-travel advice in ten Spanish international vaccination centers were included in a prospective cohort study of travelers to cholera risk countries. The incidence rates of TD were adjusted for variables whose frequencies were statistically different (entry point 0.10) between the vaccinated and non-vaccinated cohorts. Findings: The vaccinated cohort (n = 544 travelers) included people vaccinated with the WC/rBS cholera vaccine, and the non-vaccinated cohort (n = 530 travelers) by people not vaccinated. The cumulative incidence rate of TD was 1.69 in vaccinated and 2.14 in non-vaccinated subjects. The adjusted relative risk of TD in vaccinated travelers was 0.72 (95% CI: 0.58–0.88) and the adjusted vaccination effectiveness was 28% (95% CI: 12–42). Conclusions: The WC/rBS cholera vaccine prevents TD in 2 out of 7 travelers (preventive fraction: 28%). The number needed to vaccinate (NNV) to prevent 1 case of TD is 10. PMID:23324573

  19. A new method for assessing the accuracy of full arch impressions in patients.

    PubMed

    Kuhr, F; Schmidt, A; Rehmann, P; Wöstmann, B

    2016-12-01

    To evaluate a new method of measuring the real deviation (trueness) of full arch impressions intraorally and to investigate the trueness of digital full arch impressions in comparison to a conventional impression procedure in clinical use. Four metal spheres were fixed with composite using a metal application aid to the lower teeth of 50 test subjects as reference structures. One conventional impression (Impregum Penta Soft) with subsequent type-IV gypsum model casting (CI) and three different digital impressions were performed in the lower jaw of each test person with the following intraoral scanners: Sirona CEREC Omnicam (OC), 3M True Definition (TD), Heraeus Cara TRIOS (cT). The digital and conventional (gypsum) models were analyzed relative to the spheres. Linear distance and angle measurements between the spheres, as well as digital superimpositions of the spheres with the reference data set were executed. With regard to the distance measurements, CI showed the smallest deviations followed by intraoral scanners TD, cT and OC. A digital superimposition procedure yielded the same order for the outcomes: CI (15±4μm), TD (23±9μm), cT (37±14μm), OC (214±38μm). Angle measurements revealed the smallest deviation for TD (0.06°±0,07°) followed by CI (0.07°±0.07°), cT (0.13°±0.15°) and OC (0.28°±0.21°). The new measuring method is suitable for measuring the dimensional accuracy of full arch impressions intraorally. CI is still significantly more accurate than full arch scans with intraoral scanners in clinical use. Conventional full arch impressions with polyether impression materials are still more accurate than full arch digital impressions. Digital impression systems using powder application and active wavefront sampling technology achieve the most accurate results in comparison to other intraoral scanning systems (DRKS-ID: DRKS00009360, German Clinical Trials Register). Copyright © 2016 Elsevier Ltd. All rights reserved.

  20. QUANTIFYING THE INTERSTELLAR MEDIUM AND COSMIC RAYS IN THE MBM 53, 54, AND 55 MOLECULAR CLOUDS AND THE PEGASUS LOOP USING FERMI -LAT GAMMA-RAY OBSERVATIONS

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Mizuno, T.; Abdollahi, S.; Fukui, Y.

    A study of the interstellar medium (ISM) and cosmic rays (CRs) using Fermi Large Area Telescope (LAT) data, in a region encompassing the nearby molecular clouds MBM 53, 54, and 55 and a farinfrared loop-like structure in Pegasus, is reported. By comparing Planck dust thermal emission model with Fermi -LAT γ-ray data, it was found that neither the dust radiance (R) nor the dust opacity at 353 GHz (τ353) were proportional to the total gas column density N(Htot) primarily because N(Htot)/R and N(Htot)/τ353 depend on the dust temperature (Td). The N(Htot) distribution was evaluated using γ-ray data by assuming themore » regions of high Td to be dominated by optically thin atomic hydrogen (HI) and by employing an empirical linear relation of N(Htot)/R to Td. It was determined that the mass of the gas not traced by the 21-cm or 2.6-mm surveys is ~25% of the mass of HI in the optically thin case and is larger than the mass of the molecular gas traced by carbon monoxide by a factor of up to 5. The measured γ-ray emissivity spectrum is consistent with a model based on CR spectra measured at the Earth and the nuclear enhancement factor of ≤1.5. It is, however, lower than local HI emissivities reported by previous Fermi -LAT studies employing different analysis methods and assumptions on ISM properties by 15%–20% in energies below a few GeV, even if we take account of the statistical and systematic uncertainties. The origin of the discrepancy is also discussed.« less

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