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Sample records for rotating cyclic structures

  1. Forced vibration analysis of rotating cyclic structures in NASTRAN

    NASA Technical Reports Server (NTRS)

    Elchuri, V.; Gallo, A. M.; Skalski, S. C.

    1981-01-01

    A new capability was added to the general purpose finite element program NASTRAN Level 17.7 to conduct forced vibration analysis of tuned cyclic structures rotating about their axis of symmetry. The effects of Coriolis and centripetal accelerations together with those due to linear acceleration of the axis of rotation were included. The theoretical, user's, programmer's and demonstration manuals for this new capability are presented.

  2. NASTRAN forced vibration analysis of rotating cyclic structures

    NASA Technical Reports Server (NTRS)

    Elchuri, V.; Smith, G. C. C.; Gallo, A. M.

    1983-01-01

    Theoretical aspects of a new capability developed and implemented in NASTRAN level 17.7 to analyze forced vibration of a cyclic structure rotating about its axis of symmetry are presented. Fans, propellers, and bladed shrouded discs of turbomachines are some examples of such structures. The capability includes the effects of Coriolis and centripetal accelerations on the rotating structure which can be loaded with: (1) directly applied loads moving with the structure and (2) inertial loas due to the translational acceleration of the axis of rotation (''base' acceleration). Steady-state sinusoidal or general periodic loads are specified to represent: (1) the physical loads on various segments of the complete structure, or (2) the circumferential harmonic components of the loads in (1). The cyclic symmetry feature of the rotating structure is used in deriving and solving the equations of forced motion. Consequently, only one of the cyclic sectors is modelled and analyzed using finite elements, yielding substantial savings in the analysis cost. Results, however, are obtained for the entire structure. A tuned twelve bladed disc example is used to demonstrate the various features of the capability.

  3. Rotational and Cyclical Variability in γ Cassiopeia

    NASA Astrophysics Data System (ADS)

    Smith, Myron A.; Henry, Gregory W.; Vishniac, Ethan

    2006-08-01

    γ Cas is an unusual classical Be star for which the optical-band and hard X-ray fluxes vary on a variety of timescales. We report results of a 9 yr monitoring effort on this star with a robotic ground-based (APT) telescope in the B, V filter system, as well as simultaneous observations in 2004 November with this instrument and the RXTE. Our observations disclosed no correlated optical response to the rapid X-ray flares in this star, nor did the star show any sustained flux changes any time during two monitored nights in either wavelength regime. Consistent with an earlier study by Robinson et al., optical light curves obtained in our new APT program revealed that γ Cas undergoes ~3% amplitude cycles with lengths of 50-91 days. Our observations in 2004 showed a similar optical cycle. Over the 9 days we monitored the star with the RXTE, the X-ray flux varied in phase with its optical cycle and with an amplitude predicted from the data in Robinson et al. In general, the amplitude of the V magnitude cycles are 30%-40% larger than the corresponding B amplitude, suggesting that the production site of the cycles is circumstellar. The cycle lengths constantly change and can damp or grow on timescales as short as 13 days. We have also discovered a coherent period of 1.21581+/-0.00004 days in all our data, which appears consistent only with rotation. The full amplitude of this variation is 0.0060 in both filters, and, surprisingly, its waveform is almost sawtooth in shape. This variation is likely to originate on the star's surface. This circumstance hints at the existence of a strong magnetic field with a complex topology and a possible heterogeneous surface distribution of metals.

  4. Toward structure prediction of cyclic peptides.

    PubMed

    Yu, Hongtao; Lin, Yu-Shan

    2015-02-14

    Cyclic peptides are a promising class of molecules that can be used to target specific protein-protein interactions. A computational method to accurately predict their structures would substantially advance the development of cyclic peptides as modulators of protein-protein interactions. Here, we develop a computational method that integrates bias-exchange metadynamics simulations, a Boltzmann reweighting scheme, dihedral principal component analysis and a modified density peak-based cluster analysis to provide a converged structural description for cyclic peptides. Using this method, we evaluate the performance of a number of popular protein force fields on a model cyclic peptide. All the tested force fields seem to over-stabilize the α-helix and PPII/β regions in the Ramachandran plot, commonly populated by linear peptides and proteins. Our findings suggest that re-parameterization of a force field that well describes the full Ramachandran plot is necessary to accurately model cyclic peptides.

  5. High Resolution Rotational Spectroscopy of a Flexible Cyclic Ether

    NASA Astrophysics Data System (ADS)

    Gámez, F.; Martínez-Haya, B.; Blanco, S.; López, J. C.; Alonso, J. L.

    2011-06-01

    Crown ethers stand as one cornerstone molecular class inhost-guest Supramolecular Chemistry and constitute building blocks for a broad range of modern materials. We report here the first high resolution rotational study of a crown ether: 1,4,7,10,13-pentaoxacyclopentadecane (15-crown-5 ether,15c5). Molecular beam Fourier transform microwave spectroscopy has been employed. The liquid sample of 15c5 has been vaporized using heating methods. The considerable size of 15c5 and the broad range of conformations allowed by the flexibility of its backbone pose important challenges to spectroscopy approaches. In fact, the ab-initio computational study for isolated 15c5, yields at least six stable conformers with relative free energies within 2 kJ Mol-1 (167 Cm-1). Nevertheless, in this investigation it has been possible to identify and characterize in detail one stable rotamer of the 15c5 molecule and to challenge different quantum methods for the accurate description of this system. The results pave the ground for an extensive description of the conformational landscape of 15c5 and related cyclic ethers in the near term. J. L. Alonso, F. J. Lorenzo, J. C. López, A. Lesarri, S. Mata and H. Dreizler, Chem. Phys., 218, 267 (1997) S. Blanco, J.C López, J.L. Alonso, P. Ottaviani, W. Caminati, J. Chem. Phys. 119, 880 (2003) S.E. Hill, D. Feller, Int. J. Mass Spectrom. 201, 41 (2000)

  6. Cyclic fatigue resistance of two nickel-titanium rotary instruments in interrupted rotation.

    PubMed

    Pedullà, E; Lizio, A; Scibilia, M; Grande, N M; Plotino, G; Boninelli, S; Rapisarda, E; Lo Giudice, G

    2017-02-01

    To investigate the influence of interrupted rotation on cyclic fatigue of two nickel-titanium rotary instruments. Cyclic fatigue of 300 new ProTaper Next size X1; X2 and Mtwo size 10, .04 taper; size 15, .05 taper; size 20, .06 taper and size 25, .06 taper instruments was tested in continuous or interrupted rotation. Fifty files of the same brand and size were randomly assigned to five groups (n = 10). Group 1 instruments were tested in continuous rotation; groups 2 and 3 in paused rotation for 1 s every 10 or 20 s, respectively; groups 4 and 5 in interrupted rotation for 5 s every 10 or 20 s, respectively. Cyclic fatigue was expressed in time to fracture (TtF) in an artificial canal with 60° angle and 5 mm radius of curvature. The fracture surface was examined with a scanning electron microscope (SEM). Data were evaluated by two-way analysis of variance. Cyclic fatigue of groups 2 and 4 of ProTaper Next X2 and Mtwo size 25, .06 taper was significantly lower than that of group 1 of the same instruments (P < 0.01). ProTaper Next X2 had significantly reduced cyclic fatigue in groups 3 and 5 (P < 0.05). No differences were found by interrupting the rotation for 1 or 5 s in all instruments (P > 0.05). Fatigue of other instruments was not affected by interrupted rotation (P > 0.05). Interrupted rotation reduced cyclic fatigue resistance of ProTaper Next X2 and Mtwo size 25, .06 taper, especially when a higher number of interruptions was performed. © 2016 International Endodontic Journal. Published by John Wiley & Sons Ltd.

  7. Cyclic fatigue resistance of newly manufactured rotary nickel titanium instruments used in different rotational directions.

    PubMed

    Gambarini, Gianlucca; Gergi, Richard; Grande, Nicola Maria; Osta, Nada; Plotino, Gianluca; Testarelli, Luca

    2013-12-01

    The aim of this study was to investigate whether cyclic fatigue resistance is increased for nickel titanium instruments manufactured with improved heating processes in clockwise or counterclockwise continuous rotation. The instruments compared were produced either using the R-phase heat treatment (K3XF; SybronEndo, Orange, CA, USA) or the M-wire alloy (ProFile Vortex; DENTSPLY Tulsa Dental Specialties, Tulsa, OK, USA). Tests were performed with a specific cyclic fatigue device that evaluated cycles to failure of rotary instruments in curved artificial canals. Results indicated no significant difference in resistance to cyclic fatigue when rotary nickel titanium instruments are used in clockwise or counterclockwise continuous rotation. In both directions of rotation, size 04-25 K3XF showed a significant increase (P < 0.05) in the mean number of cycles to failure when compared with size 04-25 ProFile Vortex.

  8. ROTATIONAL AND CYCLICAL VARIABILITY IN {gamma} CASSIOPEIAE. II. FIFTEEN SEASONS

    SciTech Connect

    Henry, Gregory W.; Smith, Myron A. E-mail: msmith@stsci.edu

    2012-11-20

    The B0.5 IVe star {gamma} Cas is of great interest because it is the prototype of a small group of classical Be stars having hard X-ray emission of unknown origin. We discuss results from ongoing B and V observations of the {gamma} Cas star-disk system acquired with an Automated Photometric Telescope during the observing seasons 1997-2011. In an earlier study, Smith, Henry, and Vishniac showed that light variations in {gamma} Cas are dominated by a series of comparatively prominent cycles with amplitudes of 0.02-0.03 mag and lengths of 2-3 months, superimposed on a 1.21 day periodic signal some five times smaller, which they attributed to rotation. The cycle lengths clustered around 70 days, with a total range of 50-91 days. Changes in both cycle length and amplitude were observed from year to year. These authors also found the V-band cycles to be 30%-40% larger than the B-band cycles. In the present study, we find continued evidence for these variability patterns and for the bimodal distribution of the {Delta}B/{Delta}V amplitude ratios in the long cycles. During the 2010 observing season, {gamma} Cas underwent a mass-loss event ({sup o}utburst{sup )}, as evidenced by the brightening and reddening seen in our new photometry. This episode coincided with a waning of the amplitude in the ongoing cycle. The Be outburst ended the following year, and the light-curve amplitude returned to pre-outburst levels. This behavior reinforces the interpretation that cycles arise from a global disk instability. We have determined a more precise value of the rotation period, 1.215811 {+-} 0.000030 days, using the longer 15-season data set and combining solutions from the V and B light curves. Remarkably, we also find that both the amplitude and the asymmetry of the rotational waveform changed over the years. We review arguments for this modulation arising from transits of a surface magnetic disturbance. Finally, to a limit of 5 mmag, we find no evidence for any photometric

  9. Controlled Reduction with Unactuated Cyclic Variables: Application to 3D Bipedal Walking with Passive Yaw Rotation

    PubMed Central

    Righetti, Ludovic

    2014-01-01

    This paper shows that viscous damping can shape momentum conservation laws in a manner that stabilizes yaw rotation and enables steering for underactuated 3D walking. We first show that unactuated cyclic variables can be controlled by passively shaped conservation laws given a stabilizing controller in the actuated coordinates. We then exploit this result to realize controlled geometric reduction with multiple unactuated cyclic variables. We apply this underactuated control strategy to a five-link 3D biped to produce exponentially stable straight-ahead walking and steering in the presence of passive yawing. PMID:25554709

  10. Controlled Reduction with Unactuated Cyclic Variables: Application to 3D Bipedal Walking with Passive Yaw Rotation.

    PubMed

    Gregg, Robert D; Righetti, Ludovic

    2013-10-01

    This paper shows that viscous damping can shape momentum conservation laws in a manner that stabilizes yaw rotation and enables steering for underactuated 3D walking. We first show that unactuated cyclic variables can be controlled by passively shaped conservation laws given a stabilizing controller in the actuated coordinates. We then exploit this result to realize controlled geometric reduction with multiple unactuated cyclic variables. We apply this underactuated control strategy to a five-link 3D biped to produce exponentially stable straight-ahead walking and steering in the presence of passive yawing.

  11. Carrier fringes and a non-conventional rotational shear in a triangular cyclic-path interferometer

    NASA Astrophysics Data System (ADS)

    Kantun-Montiel, Rosaura; Meneses-Fabian, Cruz

    2015-04-01

    This work presents a method for generating carrier fringes and a nonconventional rotational shear in a triangular cyclic-path interferometer, while simultaneously suppressing the presence of typical lateral and radial shearing. To carry out this method, a 4f optical system is implemented into the cyclic interferometer. The most important contributions of this paper are its demonstration of the linear dependence of the movable mirror displacement with the carrier frequency introduced, and the realization of a nonconventional rotational shearing interferometer. Additionally, we think that one of its possible potential applications is the observation of the angular derivative of parallel projections of a phase object placed at the output plane, generating a great advantage in edge-enhancement optical tomography. In this paper, we develop a theoretical model and show experimental results.

  12. Flexural creep of structural flakeboards under cyclic humidity

    Treesearch

    M.C. Yeh; R.C. Tang; Chung-Yun Hse

    1990-01-01

    Flexural creep behavior of randomly oriented structural flakeboards under cyclic humidity is presented. Specimens fabricated with 5 and 7 percent phenol-formaldehyde resin were subjected to constant concentrated load in bending under slow and fast cyclic relative humidity (RH) between 65 and 95 percent for 100 days. The temperature was set at a constant 75°F through...

  13. Influence of rotational speed on the cyclic fatigue of Mtwo instruments.

    PubMed

    Pedullà, E; Plotino, G; Grande, N M; Scibilia, M; Pappalardo, A; Malagnino, V A; Rapisarda, E

    2014-06-01

    To evaluate the effect of rotational speed on cyclic fatigue of Mtwo nickel-titanium files. A total of 120 new Mtwo rotary instruments sizes 10, 0.04 taper; 15, 0.05 taper; 20, 0.05 taper; and 25, 0.06 taper were randomly divided into three groups on the basis of the rotational speed used to shape nine standardized simulated canals: group A = 350 rpm; group B = 250 rpm; group C = 150 rpm. Each group consisted of 40 instruments, 10 for every size. The average preparation time (in seconds) and the average correlated numbers of cycles to instrument (NCI) the nine standardized canals were recorded for each file. The resistance to cyclic fatigue was determined by counting numbers of cycles to failure (NCF) with a rotational speed of 300 rpm in a 60° curve with a 5-mm radius. Data were analysed by two-way anova. Preparation time was significantly longer at 150 rpm than at 250 or 350 rpm. The average number of cycles needed for each file to instrument nine standardized canals was significantly higher at 350 and 250 rpm, than at 150 rpm. There were no significant differences in the NCF (P > 0.05) between A, B and C groups for instruments of the same size. Speed did not affect the cyclic fatigue of Mtwo instruments with the same size and taper. Preparation time was shorter at 350 or 250 rpm rather than at 150 rpm. However, there was no significant difference between 350 and 250 rpm rotational speed, neither in the preparation time of simulated canals nor in the resistance to fatigue fracture. © 2013 International Endodontic Journal. Published by John Wiley & Sons Ltd.

  14. Quantitative tracking of grain structure evolution in a nanocrystalline metal during cyclic loading

    NASA Astrophysics Data System (ADS)

    Panzarino, Jason F.; Ramos, Jesus J.; Rupert, Timothy J.

    2015-02-01

    Molecular dynamics simulations were used to quantify mechanically induced structural evolution in nanocrystalline Al with an average grain size of 5 nm. A polycrystalline sample was cyclically strained at different temperatures, while a recently developed grain tracking algorithm was used to measure the relative contributions of novel deformation mechanisms such as grain rotation and grain sliding. Sample texture and grain size were also tracked during cycling, to show how nanocrystalline plasticity rearranges overall grain structure and alters the grain boundary network. While no obvious texture is developing during cycling, the processes responsible for plasticity act collectively to alter the interfacial network. Cyclic loading led to the formation of many twin boundaries throughout the sample as well as the occasional coalescence of neighboring grains, with higher temperatures causing more evolution. A temperature-dependent cyclic strengthening effect was observed, demonstrating that both the structure and properties of nanocrystalline metals can be dynamic during loading.

  15. STRUCTURE OF UNIFORMLY ROTATING STARS

    SciTech Connect

    Deupree, Robert G.

    2011-07-10

    Zero-age main-sequence models of uniformly rotating stars have been computed for 10 masses between 1.625 and 8 M{sub sun} and for 21 rotation rates from zero to nearly critical rotation. The surface shape is used to distinguish rotation rather than the surface equatorial velocity or the rotation rate. Using the surface shape is close, but not quite equivalent, to using the ratio of the rotation rate to the critical rotation rate. Using constant shape as the rotation variable means that it and the mass are separable, something that is not true for either the rotation rate or surface equatorial velocity. Thus, a number of properties, including the ratio of the effective temperature anywhere on the surface to the equatorial temperature, are nearly independent of the mass of the model, as long as the rotation rate changes in such a way as to keep the surface shape constant.

  16. Facet-rotated echelle grating for cyclic wavelength router with uniform loss and flat passband.

    PubMed

    Mu, Ge; Huang, Pingli; Wu, Lin; He, Jian-Jun

    2015-09-01

    A novel method for designing a cyclic echelle grating wavelength router with uniform loss and flat passband is proposed and experimentally demonstrated. A 4×4 cyclic wavelength router with a channel spacing of 400 GHz at 1550 nm wavelength band is designed and fabricated in InP. Measurement results show that the loss of 16 input-output combinations varies from 9 to 19.3 dB in a conventional design, with a nonuniformity of 10.3 dB, while the 1-dB spectral bandwidth is only 0.3 nm. By rotating angles of grating facets according to an appropriately designed distribution function, the loss nonuniformity is reduced to 1.5 dB, and a flat-top spectral response with 1 dB bandwidth of 1.0 nm is achieved simultaneously.

  17. A computer program for cyclic plasticity and structural fatigue analysis

    NASA Technical Reports Server (NTRS)

    Kalev, I.

    1980-01-01

    A computerized tool for the analysis of time independent cyclic plasticity structural response, life to crack initiation prediction, and crack growth rate prediction for metallic materials is described. Three analytical items are combined: the finite element method with its associated numerical techniques for idealization of the structural component, cyclic plasticity models for idealization of the material behavior, and damage accumulation criteria for the fatigue failure.

  18. Cyclic plasticity and failure of structural components

    NASA Technical Reports Server (NTRS)

    Kalev, I.

    1980-01-01

    An analytical approach for low-cycle fatigue prediction is presented. The approach combines a cyclic plasticity model with the finite element method and a damage accumulation criterion for ductile metals. The cyclic plasticity model is based on the concept of the combination of several yield surfaces. The surfaces are related to the material uniaxial stress-strain curve idealized by piecewise linear segments. The damage criterion is based on the Coffin-Manson formulae modified for the mean stress variation effect. It is extended to the multiaxial varying stress-strain field and applied for both the crack initiation and the crack growth processes. The stable slow crack growth rate is approximated by the damage accumulation gradient computed from the cracked finite element models. This procedure requires fatigue testing data of only smooth specimens under constant strain amplitudes. The present approach is illustrated by numerical examples of an aircraft wing stiffened panel subjected to compression, which causes material yielding and residual tension.

  19. Microgravity changes in heart structure and cyclic-AMP metabolism

    NASA Technical Reports Server (NTRS)

    Philpott, D. E.; Fine, A.; Kato, K.; Egnor, R.; Cheng, L.

    1985-01-01

    The effects of microgravity on cardiac ultrastructure and cyclic AMP metabolism in tissues of rats flown on Spacelab 3 are reported. Light and electron microscope studies of cell structure, measurements of low and high Km phosphodiesterase activity, cyclic AMP-dependent protein kinase activity, and regulatory subunit compartmentation show significant deviations in flight animals when compared to ground controls. The results indicate that some changes have occurred in cellular responses associated with catecholamine receptor interactions and intracellular signal processing.

  20. Microgravity changes in heart structure and cyclic-AMP metabolism

    NASA Technical Reports Server (NTRS)

    Philpott, D. E.; Fine, A.; Kato, K.; Egnor, R.; Cheng, L.

    1985-01-01

    The effects of microgravity on cardiac ultrastructure and cyclic AMP metabolism in tissues of rats flown on Spacelab 3 are reported. Light and electron microscope studies of cell structure, measurements of low and high Km phosphodiesterase activity, cyclic AMP-dependent protein kinase activity, and regulatory subunit compartmentation show significant deviations in flight animals when compared to ground controls. The results indicate that some changes have occurred in cellular responses associated with catecholamine receptor interactions and intracellular signal processing.

  1. Molecular structure of cyclic deoxydiadenylic acid at atomic resolution.

    PubMed

    Frederick, C A; Coll, M; van der Marel, G A; van Boom, J H; Wang, A H

    1988-11-01

    The molecular structure of a small cyclic nucleotide, cyclic deoxydiadenylic acid, has been determined by single-crystal X-ray diffraction analysis and refined to an R factor of 7.8% at 1.0-A resolution. The crystals are in the monoclinic space group C2 with unit cell dimensions of a = 24.511 (3) A, b = 24.785 (3) A, c = 13.743 (3) A, and beta = 94.02 (2) degrees. The structure was solved by the direct methods program SHELXS-86. There are 2 independent cyclic d(ApAp) molecules, 2 hydrated magnesium ions, and 26 water molecules in the asymmetric unit of the unit cell. The two cyclic d(ApAp) molecules have similar conformations within their 12-membered sugar-phosphate backbone ring, but they have quite different appearances due to the different glycosyl torsion angles that make one molecule more compact and the other extended and open. Three of the four deoxyribose rings are in the less common C3'-endo conformation. All four phosphate groups have their phosphodiester torsion angles alpha/zeta in the gauche(+)/gauche(+) conformation. One of the cyclic d(ApAp) molecules associates with another symmetry-related molecule to form a self-intercalated dimer that is a stable structure in solution, as observed in NMR studies. Many interesting intermolecular interactions, including base-base stacking, ribose-base stacking, base pairing, base-phosphate hydrogen bonding, and metal ion-phosphate interactions, are found in the crystal lattice. This structure may be relevant for understanding the conformational potentiality of an endogenous biological regulator of cellulose synthesis, cyclic (GpGp).

  2. Molecular structure of cyclic deoxydiadenylic acid at atomic resolution

    SciTech Connect

    Frederick, C.A.; Coll, M.; van der Marel, G.A.; van Boom, J.H.; Wang, A.H.J.

    1988-11-01

    The molecular structure of a small cycle nucleotide, cyclic deoxydiadenylic acid, has been determined by single-crystal X-ray diffraction analysis and refined to an R factor of 7.8% at 1.0-/Angstrom/ resolution. The crystals are in the monoclinic space group C2 with unit cell dimensions of a = 24.511 (3) /Angstrom/, b = 24.785 (3) /Angstrom/, c = 13.743 (3) /Angstrom/, and ..beta.. = 94.02 (2)/degrees/. The structure was solved by the direct methods program SHELXS-86. There are 2 independent cyclic d(ApAp) molecules, 2 hydrated magnesium ions, and 26 water molecules in the asymmetric unit of the unit cell. The two cyclic d(ApAp) molecules have similar conformations within their 12-membered sugar-phosphate backbone ring, but they have quite different appearances due to the different glycosyl torsion angles that make one molecule more compact and the other extended and open. Three of the four deoxyribose rings are in the less common C3'-endo conformation. All four phosphate groups have their phosphodiester torsion angles ..cap alpha..//zeta/ in the gauche(+)/gauche(+) conformation. One of the cyclic d(ApAp) molecules associated with another symmetry-related molecule to form a self-intercalated dimer that is a stable structure in solution, as observed in NMR studies. Many interesting intermolecular interactions, including base-base stacking, ribose-base stacking, base pairing, base-phosphate hydrogen bonding, and metal ion-phosphate interactions, are found in the crystal lattice. This structure may be relevant for understanding the conformational potentiality of an endogenous biological regulator of cellulose synthesis, cyclic (GpGp).

  3. An anisotropic damage model for concrete structures under cyclic loading-uniaxial modeling

    NASA Astrophysics Data System (ADS)

    Long, Yuchuan; He, Yuming

    2017-05-01

    An anisotropic damage model is developed based on conventional rotating crack approach. It uses nonlinear unloading/linear reloading branches to model the hysteretic behavior of concrete. Two damage variables, determined by the ratio of accumulated dissipating energy to fracture energy, are introduced to represent the stiffness degradation in tension and compression. Three cyclic tests are simulated by this model and sensitivity analyses are conducted as well. The numerical responses calculated by the damage model are consistent with those obtained from the experiments. The numerical results reflect the nonlinear behavior observed in those tests, such as the damage-induced stiffness degradation, accumulation of residual deformation, energy dissipation caused by hysteretic behavior and stiffness recovery effect due to crack closure. Sensitivity analyses show that the damage exponents have significant influence on the computational accuracy. It is concluded that the anisotropic damage model is applicable to the nonlinear analyses of concrete structures subjected to cyclic loading.

  4. Structure modulation driven by cyclic deformation in nanocrystalline NiFe

    SciTech Connect

    Cheng, Sheng; Wang, Xun-Li; Zhao, Yh; Wang, Yinmin; Liaw, Peter K; Lavernia, Ej

    2010-01-01

    Theoretical modeling suggests that the grain size remains unchanged during fatigue crack growth in nanocrystalline metals. Here we demonstrate that a modulated structure is generated in a nanocrystalline Ni-Fe alloy under cyclic deformation. Substantial grain coarsening and loss of growth twins are observed in the path of fatigue cracks, while the grains away from the cracks remain largely unaffected. Statistical analyses suggest that the grain coarsening is realized through the grain lattice rotation and coalescence and the loss of growth twins may be related to the detwinning process near crack tip.

  5. A versatile cyclic 2,2'-azobenzenophane with a functional handle and its polymers: efficient synthesis and effect of topological structure on chiroptical properties.

    PubMed

    Lu, Jinjie; Xia, Aiyou; Zhou, Nianchen; Zhang, Wei; Zhang, Zhengbiao; Pan, Xiangqiang; Yang, Yonggang; Wang, Yong; Zhu, Xiulin

    2015-02-02

    Two novel cyclic azobenzenophanes (SC, RC) with functional handles have been synthesized efficiently by a Glaser coupling reaction. Through a Suzuki coupling reaction, alternating ring/linear polymers with rigid (conjugated)/flexible (unconjugated) bridges were obtained from the resultant cyclic azobenzenophanes. The optical activities of linear, cyclic, and macromolecular binaphethyl-azobenzene derivatives were investigated by UV/Vis and circular dichroism (CD) spectra and the time-dependent (TD)-DFT method. Experimental results and theoretical analyses indicated that the cyclic configurations exhibited better chiroptical features than the others, and the reverse conformation and difference of dextro-/levo-rotation of azobenzenophanes were detected by comparing linear and cyclic structures, which provides an opportunity for the optical-rotation-controlled "smart" materials systems in future. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  6. STS-117 Rotating Service Structure move

    NASA Image and Video Library

    2007-01-30

    Workers on Launch Pad 39A get ready to begin the movement of the rotating service structure above them. The RSS has not been rotated for more than a year during the maintenance and upgrades on the pad. Some of the work included sandblasting the structure to remove rust and repainting. In addition, the RSS was jacked up and a new upper-bearing race assembly installed where the RSS pivots against the fixed service structure and a half-inch steel plate added. Pad 39A is being made ready for its first launch in four years, the upcoming STS-117 on March 15.

  7. Relativistic rotation curve for cosmological structures

    NASA Astrophysics Data System (ADS)

    Razbin, Mohammadhosein; Firouzjaee, Javad T.; Mansouri, Reza

    2014-08-01

    Using a general relativistic exact model for spherical structures in a cosmological background, we have put forward an algorithm to calculate the test particle geodesics within such cosmological structures in order to obtain the velocity profile of stars or galaxies. The rotation curve thus obtained is based on a density profile and is independent of any mass definition which is not unique in general relativity. It is then shown that this general relativistic rotation curves for a toy model and a NFW density profile are almost identical to the corresponding Newtonian one, although the general relativistic masses may be quite different.

  8. Dynamics of rotationally periodic large space structure

    NASA Technical Reports Server (NTRS)

    Mcdaniel, T. J.; Chang, K. J.

    1980-01-01

    The analysis of large area rotationally periodic space structures presented in the paper combines the finite element method, transfer matrix procedures, approximation methods, and periodic structure analysis to obtain computational efficiency. The computations used in the analysis indicate that additive damping mechanisms can be evaluated from the frequency response of the structure. The transient response can also be obtained from the frequency response to complete the dynamic analysis.

  9. Segmentally structured disk triboelectric nanogenerator for harvesting rotational mechanical energy.

    PubMed

    Lin, Long; Wang, Sihong; Xie, Yannan; Jing, Qingshen; Niu, Simiao; Hu, Youfan; Wang, Zhong Lin

    2013-06-12

    We introduce an innovative design of a disk triboelectric nanogenerator (TENG) with segmental structures for harvesting rotational mechanical energy. Based on a cyclic in-plane charge separation between the segments that have distinct triboelectric polarities, the disk TENG generates electricity with unique characteristics, which have been studied by conjunction of experimental results with finite element calculations. The role played by the segmentation number is studied for maximizing output. A distinct relationship between the rotation speed and the electrical output has been thoroughly investigated, which not only shows power enhancement at high speed but also illuminates its potential application as a self-powered angular speed sensor. Owing to the nonintermittent and ultrafast rotation-induced charge transfer, the disk TENG has been demonstrated as an efficient power source for instantaneously or even continuously driving electronic devices and/or charging an energy storage unit. This work presents a novel working mode of TENGs and opens up many potential applications of nanogenerators for harvesting even large-scale energy.

  10. Isolation and structural elucidation of cyclic tetrapeptides from Onychocola sclerotica.

    PubMed

    Pérez-Victoria, Ignacio; Martín, Jesús; González-Menéndez, Víctor; de Pedro, Nuria; El Aouad, Noureddine; Ortiz-López, Francisco Javier; Tormo, José Rubén; Platas, Gonzalo; Vicente, Francisca; Bills, Gerald F; Genilloud, Olga; Goetz, Michael A; Reyes, Fernando

    2012-06-22

    Three new cyclic tetrapeptides (1-3) have been isolated from the crude fermentation extract of Onychocola sclerotica. The planar structures of 1-3 were elucidated by detailed spectroscopic analyses using one- and two-dimensional NMR experiments and high-resolution mass spectrometry. The absolute configuration of the amino acid residues in each cyclotetrapeptide was established by Marfey's method. Compounds 1-3 displayed activity as cardiac calcium channel blockers (Cav1.2) but did not inhibit the hERG potassium channel and were not cytotoxic. These peptides are the first secondary metabolites ever reported from fungi of the order Arachnomycetales.

  11. Semiclassical shell structure in rotating Fermi systems

    SciTech Connect

    Magner, A. G.; Sitdikov, A. S.; Khamzin, A. A.; Bartel, J.

    2010-06-15

    The collective moment of inertia is derived analytically within the cranking model for any rotational frequency of the harmonic-oscillator potential well and at a finite temperature. Semiclassical shell-structure components of the collective moment of inertia are obtained for any potential by using the periodic-orbit theory. We found semiclassically their relation to the free-energy shell corrections through the shell-structure components of the rigid-body moment of inertia of the statistically equilibrium rotation in terms of short periodic orbits. The shell effects in the moment of inertia exponentially disappear with increasing temperature. For the case of the harmonic-oscillator potential, one observes a perfect agreement of the semiclassical and quantum shell-structure components of the free energy and the moment of inertia for several critical bifurcation deformations and several temperatures.

  12. STS-117 Rotating Service Structure move

    NASA Image and Video Library

    2007-01-30

    The rotating service structure on Launch Pad 39A has been fully opened for the first time in more than a year due to maintenance and upgrades on the pad. Some of the work included sandblasting the structure to remove rust and repainting. In addition, the RSS was jacked up and a new upper-bearing race assembly installed where the RSS pivots against the fixed service structure and a half-inch steel plate added. Pad 39A is being made ready for its first launch in four years, the upcoming STS-117 on March 15. Photo credit: NASA/George Shelton

  13. STS-117 Rotating Service Structure move

    NASA Image and Video Library

    2007-01-30

    The rotating service structure on Launch Pad 39A is being moved for the first time in more than a year due to maintenance and upgrades on the pad. Some of the work included sandblasting the structure to remove rust and repainting. In addition, the RSS was jacked up and a new upper-bearing race assembly installed where the RSS pivots against the fixed service structure and a half-inch steel plate added. Pad 39A is being made ready for its first launch in four years, the upcoming STS-117 on March 15.

  14. STS-117 Rotating Service Structure move

    NASA Image and Video Library

    2007-01-30

    The rotating service structure on Launch Pad 39A has moved for the first time in more than a year due to maintenance and upgrades on the pad. Some of the work included sandblasting the structure to remove rust and repainting. In addition, the RSS was jacked up and a new upper-bearing race assembly installed where the RSS pivots against the fixed service structure and a half-inch steel plate added. Pad 39A is being made ready for its first launch in four years, the upcoming STS-117 on March 15.

  15. Ballistic and Cyclic Rig Testing of Braided Composite Fan Case Structures

    NASA Technical Reports Server (NTRS)

    Watson, William R.; Roberts, Gary D.; Pereira, J. Michael; Braley, Michael S.

    2015-01-01

    FAA fan blade-out certification testing on turbofan engines occurs very late in an engine's development program and is very costly. It is of utmost importance to approach the FAA Certification engine test with a high degree of confidence that the containment structure will not only contain the high-energy debris, but that it will also withstand the cyclic loads that occur with engine spooldown and continued rotation as the non-running engine maintains a low rotor RPM due to forced airflow as the engine-out aircraft returns to an airport. Accurate rig testing is needed for predicting and understanding material behavior of the fan case structure during all phases of this fan blade-out event.

  16. Rotational Spectra and Structural Determination of Hccncs

    NASA Astrophysics Data System (ADS)

    Sun, Wenhao; Davis, Rebecca; van Wijngaarden, Jennifer

    2017-06-01

    The ground state of HCCNCS, prepared by high voltage electric discharge of a gas mixture of acetylene and CH_3NCS in neon during supersonic expansion, was studied using both chirped pulse Fourier transform microwave (cp-FTMW) and Balle Flygare FTMW spectrometers. The pure rotational spectra were measured for the parent, ^{34}S, and three ^{13}C isotopologues in natural abundance and the ^{14}N nuclear quadrupole hyperfine structure was resolved. The observed spectra are consistent with a linear or quasilinear ground state of HCCNCS. The corresponding rotational constants were used to derive the substitution (r_{s}) and effective ground state (r_{0}) geometries. Supporting calculations at the MP2/cc-pVQZ and CCSD(T)/cc-pVQZ (expanded basis cc-pV(Q+d)Z for sulfur) levels of theory reveal that the potential energy surface is virtually flat around the minimum and yield an equilibrium structure (r_{e}) that is consistent with experiment.

  17. Polarized actin structural dynamics in response to cyclic uniaxial stretch

    PubMed Central

    Huang, Lawrence; Helmke, Brian P.

    2014-01-01

    Endothelial cell (EC) alignment to directional flow or stretch supports anti-inflammatory functions, but mechanisms controlling polarized structural adaptation in response to physical cues remain unclear. This study aimed to determine whether factors associated with early actin edge ruffling implicated in cell polarization are prerequisite for stress fiber (SF) reorientation in response to cyclic uniaxial stretch. Time-lapse analysis of EGFP-actin in confluent ECs showed that onset of either cyclic uniaxial or equibiaxial stretch caused a non-directional increase in edge ruffling. Edge activity was concentrated in a direction perpendicular to the stretch axis after 60 min, consistent with the direction of SF alignment. Rho-kinase inhibition caused reorientation of both stretch-induced edge ruffling and SF alignment parallel to the stretch axis. Arp2/3 inhibition attenuated stretch-induced cell elongation and disrupted polarized edge dynamics and microtubule organizing center reorientation, but it had no effect on the extent of SF reorientation. Disrupting localization of p21-activated kinase (PAK) did not prevent stretch-induced SF reorientation, suggesting that this Rac effector is not critical in regulating stretch-induced cytoskeletal remodeling. Overall, these results suggest that directional edge ruffling is not a primary mechanism that guides SF reorientation in response to stretch; the two events are coincident but not causal. PMID:25821527

  18. Structure in the Rotation Measure Sky

    NASA Astrophysics Data System (ADS)

    Stil, J. M.; Taylor, A. R.; Sunstrum, C.

    2011-01-01

    An analysis of structure in rotation measure (RM) across the sky based on the RM catalog of Taylor et al. is presented. Several resolved RM structures are identified with structure in the local interstellar medium, including radio loops I, II, and III, the Gum nebula, and the Orion-Eridanus superbubble. Structure functions (SFs) of RM are presented for selected areas, and maps of SF amplitude and slope across the sky are compared with Hα intensity and diffuse polarized intensity. RM variance on an angular scale of 1° is correlated with length of the line of sight through the Galaxy, with a contribution from local structures. The slope of the SFs is less concentrated to the Galactic plane and less correlated with length of the line of sight through the Galaxy, suggesting a more local origin for RM structure on angular scales ~10°. The RM variance is a factor of ~2 higher toward the South Galactic Pole than toward the North Galactic Pole, reflecting a more wide-spread asymmetry between the northern and southern Galactic hemispheres. Depolarization of diffuse Galactic synchrotron emission at latitudes <30° can be explained largely by Faraday dispersion related to small-scale variance in RM, but the errors allow a significant contribution from differential Faraday rotation along the line of sight.

  19. Fatigue Testing of TBC on Structural Steel by Cyclic Bending

    NASA Astrophysics Data System (ADS)

    Musalek, Radek; Kovarik, Ondrej; Medricky, Jan; Curry, Nicholas; Bjorklund, Stefan; Nylen, Per

    2015-01-01

    For applications with variable loading, fatigue performance of coated parts is of utmost importance. In this study, fatigue performance of conventional structural steel coated with thermal barrier coating (TBC) was evaluated in cyclic bending mode by "SF-Test" device. Testing was carried out at each stage of the TBC preparation process, i.e., for as-received and grit-blasted substrates, as well as for samples with Ni-based bond-coat and complete TBC: bond-coat with YSZ-based top-coat. Comparison of results obtained for different loading amplitudes supplemented by fractographic analysis enabled identification of dominating failure mechanisms and demonstrated applicability of the high-frequency resonant bending test for evaluation of fatigue resistance alteration at each stage of the TBC deposition process.

  20. Structural Interactions within Lithium Salt Solvates: Cyclic Carbonates and Esters

    SciTech Connect

    Seo, D. M.; Afroz, Taliman; Allen, Joshua L.; Boyle, Paul D.; Trulove, Paul C.; De Long, Hugh C.; Henderson, Wesley A.

    2014-11-13

    Only limited information is available regarding the manner in which cyclic carbonate and ester solvents coordinate Li+ cations in electrolyte solutions for lithium batteries. One approach to gleaning significant insight into these interactions is to examine crystalline solvate structures. To this end, eight new solvate structures are reported with ethylene carbonate, γ-butyrolactone and γ-valerolactone: (EC)3:LiClO4, (EC)2:LiClO4, (EC)2:LiBF4, (GBL)4:LiPF6, (GBL)1:LiClO4, (GVL)1:LiClO4, (GBL)1:LiBF4 and (GBL)1:LiCF3SO3. The crystal structure of (EC)1:LiCF3SO3 is also re-reported for comparison. These structures enable the factors which govern the manner in which the ions are coordinated and the ion/solvent packing—in the solid-state—to be scrutinized in detail.

  1. Rotational band structure in 32Mg

    NASA Astrophysics Data System (ADS)

    Crawford, H. L.; Fallon, P.; Macchiavelli, A. O.; Poves, A.; Bader, V. M.; Bazin, D.; Bowry, M.; Campbell, C. M.; Carpenter, M. P.; Clark, R. M.; Cromaz, M.; Gade, A.; Ideguchi, E.; Iwasaki, H.; Langer, C.; Lee, I. Y.; Loelius, C.; Lunderberg, E.; Morse, C.; Richard, A. L.; Rissanen, J.; Smalley, D.; Stroberg, S. R.; Weisshaar, D.; Whitmore, K.; Wiens, A.; Williams, S. J.; Wimmer, K.; Yamamato, T.

    2016-03-01

    There is significant evidence supporting the existence of deformed ground states within the neutron-rich N ≈20 neon, sodium, and magnesium isotopes that make up what is commonly called the "island of inversion." However, the rotational band structures, which are a characteristic fingerprint of a rigid nonspherical shape, have yet to be observed. In this work, we report on a measurement and analysis of the yrast (lowest lying) rotational band in 32Mg up to spin I =6+ produced in a two-step projectile fragmentation reaction and observed using the state-of-the-art γ -ray tracking detector array, GRETINA (γ -ray energy tracking in-beam nuclear array). Large-scale shell-model calculations using the SDPF-U-MIX effective interaction show excellent agreement with the new data. Moreover, a theoretical analysis of the spectrum of rotational states as a function of the pairing gap, together with cranked-shell-model calculations, provides intriguing evidence for a reduction in pairing correlations with increased angular momentum, also in line with the shell-model results.

  2. Rotational Band Structure in 32Mg

    NASA Astrophysics Data System (ADS)

    Crawford, Heather; NSCL E11029 Collaboration Team

    2016-03-01

    There is significant evidence supporting the existence of deformed ground states within the neutron-rich N =20 neon, sodium, and magnesium isotopes that make up what is commonly called the ``Island of Inversion''. However, rotational band structures, a characteristic fingerprint of a rigid non-spherical shape, have yet to be observed. We report on a measurement and analysis of the yrast (lowest lying) rotational band in 32Mg up to spin I = 6+, produced in a two-step projectile fragmentation reaction and observed using the state-of-the-art γ-ray tracking detector array, GRETINA. Large-scale shell model calculations using the SDPF-U-MIX effective interaction show excellent agreement with the new data. Moreover, a theoretical analysis of the spectrum of rotational states as a function of the pairing gap, together with cranked shell model calculations, provides intriguing evidence for a reduction in pairing correlations with increased angular momentum, also in line with the shell-model results. This material is based upon work supported by the U.S. DOE, Office of Science, NP Office under Contract No. DE-AC02-05CH11231 (LBNL). GRETINA was funded by the U.S. DOE Office of Science. Operation of the array at NSCL was supported by NSF.

  3. Rotational Spectrum of 1,1-Difluoroethane: Internal Rotation Analysis and Structure

    NASA Astrophysics Data System (ADS)

    Villamanan, R. M.; Chen, W. D.; Wlodarczak, G.; Demaison, J.; Lesarri, A. G.; Lopez, J. C.; Alonso, J. L.

    1995-05-01

    The rotational spectrum of CH3CHF2 in its ground state was measured up to 653 GHz. Accurate rotational and centrifugal distortion constants were determined. The internal rotation splittings were analyzed using the internal axis method. An ab initio structure has been calculated and a near-equilibrium structure has been estimated using offsets derived empirically. This structure was compared to an experimental r0 structure. The four lowest excited states (including the methyl torsion) have also been assigned.

  4. Magnetospheric structure of rotation powered pulsars

    SciTech Connect

    Arons, J. California Univ., Livermore, CA . Inst. of Geophysics and Planetary Physics)

    1991-01-07

    I survey recent theoretical work on the structure of the magnetospheres of rotation powered pulsars, within the observational constraints set by their observed spindown, their ability to power synchrotron nebulae and their ability to produce beamed collective radio emission, while putting only a small fraction of their energy into incoherent X- and gamma radiation. I find no single theory has yet given a consistent description of the magnetosphere, but I conclude that models based on a dense outflow of pairs from the polar caps, permeated by a lower density flow of heavy ions, are the most promising avenue for future research. 106 refs., 4 figs., 2 tabs.

  5. Topological Structures in Rotating Stratified Flows

    NASA Astrophysics Data System (ADS)

    Redondo, J. M.; Carrillo, A.; Perez, E.

    2003-04-01

    Detailled 2D Particle traking and PIV visualizations performed on a series of large scale laboratory experiments at the Coriolis Platform of the SINTEF in Trondheim have revealed several resonances which scale on the Strouhal, the Rossby and the Richardson numbers. More than 100 experiments spanned a wide range of Rossby Deformation Radii and the topological structures (Parabolic /Eliptic /Hyperbolic) of the quasi-balanced stratified-rotating flows were studied when stirring (akin to coastal mixing) occured at a side of the tank. The strong asymetry favored by the total vorticity produces a wealth of mixing patterns.

  6. Vibrations of structures with cyclic symmetry: Application to the case of turbine engines

    NASA Astrophysics Data System (ADS)

    Meziere, Ludovic

    1994-03-01

    A great number of gas turbine components gives cyclic symmetry properties which may be useful to analyze such parts. The resonance occurrences are numerous because of the different harmonics of the rotational speed. Shift phase characteristics between each periodic sector can be easily used to represent the complex system forces made of air flow distortions for instance. The aerodynamical forces are transmitted to the structure mainly by the blades. From this point, we note under some stationary pressure deviations, fixed in the space reference, that the airfoil undergoes pressure fluctuations during its revolution cycle. This stationary phenomena is periodic in the blade reference. It shows a forward or backward wave propagation whose frequency is determined within each frame. A couple of eigen modes, except under some particular conditions, can be found using cyclic symmetry conditions at exactly the same eigen value. The linear combination of both modes are used to analyze the wave propagation. Resonance conditions are shown in this paper and an assessment of an excitability factor has been introduced to reckon the potentially dangerous modes. This method is applied on a modal analysis of an impeller of a gas turbine engine designed by TURBOMECA. This step is pre-requisite to a complete simulation of dynamic responses incorporating dissipative functions and the aeroelastic coupling which mainly governs such a vibration phenomena.

  7. Fine Structure of Solar Acoustic Oscillations Due to Rotation

    NASA Technical Reports Server (NTRS)

    Goode, P. R.; Dziembowski, W.

    1984-01-01

    The nature of the fine structure of high order, low degree five minute period solar oscillations following from various postulated forms of spherical rotation is predicted. The first and second order effects of rotation are included.

  8. Fine Structure of Solar Acoustic Oscillations Due to Rotation

    NASA Technical Reports Server (NTRS)

    Goode, P. R.; Dziembowski, W.

    1984-01-01

    The nature of the fine structure of high order, low degree five minute period solar oscillations following from various postulated forms of spherical rotation is predicted. The first and second order effects of rotation are included.

  9. Sequential Design Of Rotation Control Of Flexible Structure

    NASA Technical Reports Server (NTRS)

    Gawronski, Wodek

    1994-01-01

    Improved procedure devised for designing and adjusting linear quadratic control system for somewhat flexible rotating structure like large radio antenna, large telescope, or robot arm. Basic purpose is making structure track desired rotation (for example, to rotate at specified rate to track celestial object or to slew to new observing direction) and suppressing vibrations, excited by wind or other external phenomena or by changes in angle and angular-velocity commands. Linear quadratic controllers for rotation tracking and suppressing vibrations designed separately.

  10. Structure of fenchone by broadband rotational spectroscopy

    NASA Astrophysics Data System (ADS)

    Loru, Donatella; Bermúdez, Miguel A.; Sanz, M. Eugenia

    2016-08-01

    The bicyclic terpenoid fenchone (C10H16O, 1,3,3-trimethylbicyclo[2.2.1]heptan-2-one) has been investigated by chirped pulse Fourier transform microwave spectroscopy in the 2-8 GHz frequency region. The parent species and all heavy atom isotopologues have been observed in their natural abundance. The experimental rotational constants of all isotopic species observed have been determined and used to obtain the substitution (rs) and effective (r0) structures of fenchone. Calculations at the B3LYP, M06-2X, and MP2 levels of theory with different basis sets were carried out to check their performance against experimental results. The structure of fenchone has been compared with those of norbornane (bicyclo[2.2.1]heptane) and the norbornane derivatives camphor (1,7,7-trimethylbicyclo[2.2.1]heptan-2-one) and camphene (3,3-dimethyl-2-methylenebicyclo[2.2.1]heptane), both with substituents at C2. The structure of fenchone is remarkably similar to those of camphor and camphene. Comparison with camphor allows identification of changes in ∠CCC angles due to the different position of the methyl groups. All norbornane derivatives display similar structural changes with respect to norbornane. These changes mainly affect the bond lengths and angles of the six-membered rings, indicating that the substituent at C2 drives structural adjustments to minimise ring strain after its introduction.

  11. Structures of cage, prism, and book isomers of water hexamer from broadband rotational spectroscopy.

    PubMed

    Pérez, Cristóbal; Muckle, Matt T; Zaleski, Daniel P; Seifert, Nathan A; Temelso, Berhane; Shields, George C; Kisiel, Zbigniew; Pate, Brooks H

    2012-05-18

    Theory predicts the water hexamer to be the smallest water cluster with a three-dimensional hydrogen-bonding network as its minimum energy structure. There are several possible low-energy isomers, and calculations with different methods and basis sets assign them different relative stabilities. Previous experimental work has provided evidence for the cage, book, and cyclic isomers, but no experiment has identified multiple coexisting structures. Here, we report that broadband rotational spectroscopy in a pulsed supersonic expansion unambiguously identifies all three isomers; we determined their oxygen framework structures by means of oxygen-18-substituted water (H(2)(18)O). Relative isomer populations at different expansion conditions establish that the cage isomer is the minimum energy structure. Rotational spectra consistent with predicted heptamer and nonamer structures have also been identified.

  12. Structural diversity of marine cyclic peptides and their molecular mechanisms for anticancer, antibacterial, antifungal, and other clinical applications.

    PubMed

    Lee, Yeji; Phat, Chanvorleak; Hong, Soon-Cheol

    2017-09-01

    Many cyclic peptides and analogues derived from marine sources are known to possess biological properties, including anticancer, antitumor, antibacterial, antifungal, antiparasitic, anti-inflammation, anti-proliferative, anti-hypertensive, cytotoxic, and antibiotic properties. These compounds demonstrate different activities and modes of action according to their structure such as cyclic oligopeptide, cyclic lipopeptide, cyclic glycopeptide and cyclic depsipeptide. The recent advances in application of the above-mentioned cyclic peptides were reported in dolastatins, soblidotin, didemnin B, aplidine, salinosporamide A, kahalalide F and bryostatin 1 and they are currently in clinical trials. These cyclic peptides are possible novel drugs discovered and developed from marine origin. Literature data concerning the potential properties of marine cyclic peptides were reviewed here, and the structural diversity and biological activities of marine cyclic peptides are discussed in relation to the molecular mechanisms of these marine cyclic peptides. Copyright © 2017 Elsevier Inc. All rights reserved.

  13. Study of the structural stability of the Nb-Cr alloy upon cyclic microdeformation

    NASA Astrophysics Data System (ADS)

    Lubimova, L. L.; Tashlykov, A. A.; Makeev, A. A.; Zavorin, A. S.

    2017-03-01

    Results of investigations of the stability of a structural Nb-Cr alloy subjected to cyclic mechanical loading have been presented. It has been established that, upon deformation, the alloy shows a structural instability that manifests in the form of a local cyclic microinhomogeneous redistribution of elements depending on the applied external loads and, as a process for the refinement and growth of crystallites. Based on these phenomena, the oscillating character of significant internal structural stresses has been explained, which are changed in the region that is limited by the strengthening-softening curves and characterizes the cyclic strength of the alloy.

  14. On the Structure Orientation in Rotating and Sheared Homogeneous Turbulence

    NASA Astrophysics Data System (ADS)

    Aguirre, Joylene C.; Moreau, Adam F.; Jacobitz, Frank G.

    2016-11-01

    The results of direct numerical simulations are used to study the effect of rotation on the orientation of structures and the evolution of the turbulent kinetic energy in homogeneous sheared turbulence. Shear flows without rotation, with moderate rotation, and with strong rotation are considered and the rotation axis is either parallel or anti-parallel to the mean flow vorticity. In the case of moderate rotation, an anti-parallel configuration increases the growth rate of the turbulent kinetic energy, while a parallel configuration decreases the growth rate as compared to the flow without rotation. The orientation of turbulent structures present in the flows are characterized using the three-dimensional, two-point autocorrelation coefficient of velocity magnitude and vorticity magnitude. An ellipsoid is fitted to the surface defined by a constant autocorrelation coefficient value and the major and minor axes are used to determine the inclination angle of flow structures in the plane of shear. It was found that the inclination angle assumes a maximum value for the anti-parallel configuration with moderate rotation. Again, the inclination angle for the parallel configuration with moderate rotation is reduced as compared to the case without rotation. The smallest inclination angles are found for the strongly rotating cases. Hence, the inclination angle is directly related to the growth rate of the turbulent kinetic energy. University of San Diego Shiley-Marcos School of Engineering and McNair Scholars.

  15. The Vertical Structure of the Halo Rotation

    NASA Astrophysics Data System (ADS)

    Kinman, T. D.; Cacciari, C.; Bragaglia, A.; Buzzoni, A.; Spagna, A.

    New GSC-II proper motions of RR Lyrae and Blue Horizontal Branch (BHB) stars near the North Galactic Pole are used to show that the Galactic Halo 5 kpc above the Plane has a significantly retrograde galactic rotation.

  16. Rotational and Cyclical Variabiity in gamma Cassiopeia (B0.5e)

    NASA Astrophysics Data System (ADS)

    Smith, M. A.; Henry, G. W.

    2005-12-01

    We report on robotic telescope (APT) photometric monitoring in B, V Johnson bandpasses over nine years of the classical B0.5e star γ Cas. This star is unusual in emiting copious hard X-rays as well as varying over many timescales in the optical. In our work two types of variability stand out: unpredictable cycles of 60-90 day lengths and 2-3% amplitudes, which are slightly larger in the V bandpass, and a colorless, coherent variation with a period of 1.21581{± .00002} days and a full amplitude of 0.5%. The long cycles show irregular glitches and sometimes damp or grow with timescales of even two weeks. The redness of this variation suggests their origin is in the disk. We suggest that an dynamo induced by a magnetorotational instability in the Be disk is responsible for these and associated X-ray variations. The 1.2 day period is undoubtedly a signature of rotational modulation. Its "sawtooth" waveform offers a challenge to any interpretation. However, we suggest it is caused by a helium anomalous distribution on the star's surface. Could γ Cas be a multipole, hot analog of magnetic Bp stars? MAS acknowledges support from NASA Grant NNG05GB60C.

  17. Impact of cyclic mechanical stimulation on the expression of extracellular matrix proteins in human primary rotator cuff fibroblasts.

    PubMed

    Lohberger, Birgit; Kaltenegger, Heike; Stuendl, Nicole; Rinner, Beate; Leithner, Andreas; Sadoghi, Patrick

    2016-12-01

    Mechanical stimulation plays an important role in the development and remodelling of tendons. The aim of the study was to evaluate the effects of mechanical stimulation on the expression of extracellular matrix proteins in human primary rotator cuff (RC) fibroblasts. RC fibroblasts were isolated from patients with degenerative RC tears and characterized using flow cytometry and immunohistochemistry. Cells were stimulated using the Flexcell FX5K™ Tension System. The stimulation regime was a uniaxial sinusoidal waveform with 10 % elongation and a frequency of 0.5 Hz, whereby each cycle consists of 10-s strain and 30-s relaxation. Data were normalized to mechanically unstimulated control groups for every experimental condition. RT-qPCR was performed to determine relative mRNA levels, and collagen production was measured by a colorimetric assay. The positive expression of CD91 and CD10, and negativity for CD45 and CD4 confirmed the fibroblast phenotype of RC primary cells. RT-qPCR revealed that 10 % continuous cyclic strain for 7 and 14 days induced a significant increase in the mRNA expression both on the matrix metalloproteinases MMP1, MMP3, MMP13, and MMP14 and on the extracellular matrix proteins decorin, tenascin-C, and scleraxis. Furthermore, mechanically stimulated groups produced significantly higher amounts of total collagen. These results may contribute to a better understanding of strain-induced tendon remodelling and will form the basis for the correct choice of applied force in rehabilitation after orthopaedic surgery. These findings underline the fact that early passive motion of the joint in order to induce remodelling of the tendon should be included within a rehabilitation protocol for rotator cuff repair.

  18. Examination of the cyclic strength of structural cermet materials

    SciTech Connect

    Sereda, N.N.; Gerikhanov, A.K.; Koval'chenko, M.S.; Pedanov, L.G.; Tsyban, V.A.

    1986-11-01

    The authors examined the cyclic strength of cermets based on titanium and tungsten carbides. The first material is represented by three modifications: KTS-1N, KTSL-1 and KTNKH-70, whereas the second material is represented by a single modification, VK-15. Calculations were carried out using the simplified equation of the transverse oscillations without taking into account the inertia forces of the cross section under the effect of the transverse force on deflection. Comparison of the results of the tests on VK-15 cermet and the three titanium carbide alloys showed that the former has high fatigue failure resistance at all the lives.

  19. Structural tailoring of counter rotation propfans

    NASA Technical Reports Server (NTRS)

    Brown, Kenneth W.; Hopkins, D. A.

    1989-01-01

    The STAT program was designed for the optimization of single rotation, tractor propfan designs. New propfan designs, however, generally consist of two counter rotating propfan rotors. STAT is constructed to contain two levels of analysis. An interior loop, consisting of accurate, efficient approximate analyses, is used to perform the primary propfan optimization. Once an optimum design has been obtained, a series of refined analyses are conducted. These analyses, while too computer time expensive for the optimization loop, are of sufficient accuracy to validate the optimized design. Should the design prove to be unacceptable, provisions are made for recalibration of the approximate analyses, for subsequent reoptimization.

  20. Automated shell theory for rotating structures (ASTROS)

    NASA Technical Reports Server (NTRS)

    Foster, B. J.; Thomas, J. M.

    1971-01-01

    A computer program for analyzing axisymmetric shells with inertial forces caused by rotation about the shell axis is developed by revising the STARS II shell program. The basic capabilities of the STARS II shell program, such as the treatment of the branched shells, stiffened wall construction, and thermal gradients, are retained.

  1. Recent developments in reassessment of jacket structures under extreme storm cyclic loading. Part 2: Cyclic capacity of tubular members

    SciTech Connect

    Amdahl, J.; Skallerud, B.H.; Eide, O.I.; Johansen, A.

    1995-12-31

    Tubular members with D/t ratio 35, 45, 60 and 80 were tested under controlled axial displacement described by an amplitude and a mean level. The material was structural steel to St. 52-3N, with minimum yield stress 345 MPa. The slenderness ratio of the specimens were in the range 50--70. During testing, the specimens were instrumented for measurements of longitudinal and transversal deflections, ovalization, and extreme fiber strains. Number of cycles to local buckling and through thickness cracking was recorded. Selected tests were simulated by use of the nonlinear beam-column FE program USFOS and the shell FE program ABAQUS. Comparisons were made to the corresponding test results. Monotonic and cyclic capacity criteria of tubular members are discussed on the basis of the results obtained.

  2. The Vertical Structure of the Halo Rotation

    NASA Astrophysics Data System (ADS)

    Kinman, T. D.; Bragaglia, A.; Cacciari, C.; Buzzoni, A.; Spagna, A.

    New GSC-II proper motions and radial velocities of RR Lyrae and Blue Horizontal Branch stars near the North Galactic Pole are used to show that the Galactic Halo 5 kpc above the Plane has a significantly retrograde galactic rotation. Streaming motions cannot be excluded. Based on observations collected at the Kitt Peak and TNG Observatories. Funded by MIUR-Cofin 2001 (PI: Gratton).

  3. Turbulent rotating plane Couette flow: Reynolds and rotation number dependency of flow structure and momentum transport

    NASA Astrophysics Data System (ADS)

    Kawata, Takuya; Alfredsson, P. Henrik

    2016-07-01

    Plane Couette flow under spanwise, anticyclonic system rotation [rotating plane Couette flow (RPCF)] is studied experimentally using stereoscopic particle image velocimetry for different Reynolds and rotation numbers in the fully turbulent regime. Similar to the laminar regime, the turbulent flow in RPCF is characterized by roll cells, however both instantaneous snapshots of the velocity field and space correlations show that the roll cell structure varies with the rotation number. All three velocity components are measured and both the mean flow and all four nonzero Reynolds stresses are obtained across the central parts of the channel. This also allows us to determine the wall shear stress from the viscous stress and the Reynolds stress in the center of the channel, and for low rotation rates the wall shear stress increases with increasing rotation rate as expected. The results show that zero absolute vorticity is established in the central parts of the channel of turbulent RPCF for high enough rotation rates, but also that the mean velocity profile for certain parameter ranges shows an S shape giving rise to a negative velocity gradient in the center of the channel. We find that from an analysis of the Reynolds stress transport equation using the present data there is a transport of the Reynolds shear stress towards the center of the channel, which may then result in a negative mean velocity gradient there.

  4. The structure of critically-rotating accreting stars

    NASA Astrophysics Data System (ADS)

    Song, H. F.; Wang, J. Z.; Song, F.; Wang, J. T.

    2017-03-01

    Context. The structure characteristics of the critically-rotating accretor in binaries are investigated in this paper, on the basis of the potential function including rotational and tidal distortions. Aims: Our aim is to investigate the structure of the accretor when the accreting star reaches the critical velocity. Methods: In this paper, we have implemented the prescription described by Kippenhahn & Thomas (1970, Proc. IAU Colloq., 4, 20) and Landin et al. (2009, A&A, 494, 209). Results: The traditional model merely included the hydrodynamical effect of rotation. When comparing this model with ours, we find that it is very necessary for the rapidly rotating accreting star to include the gravitational potentials from tides Ψtide, and the distortions of the star resulting from rotation Ψdis,rot. Furthermore, we find that the mean effective gravitational acceleration can be decreased in the distort model, and the star shifts towards low temperature and low luminosity. Rotation and tides can extend the convection zone below the surface, and reduce the convective core in the center of stars due to the Solberg-Hoiland criterion. Rotational distortions derived from Ψdis,rot can intensify the critical velocity whereas the tide force derived from Ψtide tends to reduce the critical velocity. Rapid rotation induced by mass transfer also causes the central temperature to decrease, and triggers efficient mixing which can significantly modify the H-profile.

  5. Three dimensional dynamics of rotating structures under mixed boundary conditions

    NASA Astrophysics Data System (ADS)

    Bediz, Bekir; Romero, L. A.; Ozdoganlar, O. Burak

    2015-12-01

    This paper presents the spectral-Tchebychev (ST) technique for solution of three dimensional (3D) dynamics of rotating structures. In particular, structures that exhibit coupled dynamic response require a 3D modeling approach to capture their dynamic behavior. Rotational motions further complicate this behavior, inducing coriolis, centrifugal softening, and (nonlinear) stress-stiffening effects. Therefore, a 3D solution approach is needed to accurately capture the rotational dynamics. The presented 3D-ST technique provides a fast-converging and precise solution approach for rotational dynamics of structures with complex geometries and mixed boundary conditions. Specifically, unlike finite elements techniques, the presented technique uses a series expansion approach considering distributed-parameter system equations: The integral boundary value problem for rotating structures is discretized using the spectral-Tchebychev approach. To simplify the domain of the structures, cross-sectional and rotational transformations are applied to problems with curved cross-section and pretwisted geometry. The nonlinear terms included in the integral boundary value problem are linearized around an equilibrium solution using the quasi-static method. As a result, mass, damping, and stiffness matrices, as well as a forcing vector, are obtained for a given rotating structure. Several case studies are then performed to demonstrate the application and effectiveness of the 3D-ST solution. For each problem, the natural frequencies and modes shapes from the 3D-ST solution are compared to those from the literature (when available) and to those from a commercial finite elements software. The case studies include rotating/spinning parallelepipeds under free and mixed boundary conditions, and a cantilevered pretwisted beam (i.e., rotating blade) with an airfoil geometry rotating on a hub. It is seen that the natural frequencies and mode shapes from the 3D-ST technique differ from those from the

  6. Cyclical stretch induces structural changes in atrial myocytes.

    PubMed

    De Jong, Anne Margreet; Maass, Alexander H; Oberdorf-Maass, Silke U; De Boer, Rudolf A; Van Gilst, Wiek H; Van Gelder, Isabelle C

    2013-06-01

    Atrial fibrillation (AF) often occurs in the presence of an underlying disease. These underlying diseases cause atrial remodelling, which make the atria more susceptible to AF. Stretch is an important mediator in the remodelling process. The aim of this study was to develop an atrial cell culture model mimicking remodelling due to atrial pressure overload. Neonatal rat atrial cardiomyocytes (NRAM) were cultured and subjected to cyclical stretch on elastic membranes. Stretching with 1 Hz and 15% elongation for 30 min. resulted in increased expression of immediate early genes and phosphorylation of Erk and p38. A 24-hr stretch period resulted in hypertrophy-related changes including increased cell diameter, reinduction of the foetal gene program and cell death. No evidence of apoptosis was observed. Expression of atrial natriuretic peptide, brain natriuretic peptide and growth differentiation factor-15 was increased, and calcineurin signalling was activated. Expression of several potassium channels was decreased, suggesting electrical remodelling. Atrial stretch-induced change in skeletal α-actin expression was inhibited by pravastatin, but not by eplerenone or losartan. Stretch of NRAM results in elevation of stress markers, changes related to hypertrophy and dedifferentiation, electrical remodelling and cell death. This model can contribute to investigating the mechanisms involved in the remodelling process caused by stretch and to the testing of pharmaceutical agents.

  7. Investigation of coherent structures in rotating Rayleigh-Benard convection

    NASA Astrophysics Data System (ADS)

    Husain, A.; Baig, M. F.; Varshney, H.

    2006-12-01

    The current work involves identification of coherent structures in rotating turbulent Rayleigh-Benard convection (RBC) in a moderately large aspect-ratio (8:8:1) rectangular enclosure. The enclosure is rotating about a vertical axis passing through its center of gravity. The incompressible Navier-Stokes and energy equations are solved in a rotating frame of reference and the resulting velocity and thermal fields are analyzed to educe coherent structures. The flow structures have been investigated at different nondimensional rotation rates ranging from ω =0 to 104 for a fixed Rayleigh number Ra =107 and Prandtl number Pr=0.01, keeping the Raw/Ta ratio constant at 10-3 in order to stringently maintain Boussinesq approximation as well as to attain experimentally realizable rotational Rayleigh numbers. Coherent structures in the flow domain have been sought using different identification techniques, namely large eddy simulation (LES) decomposition using top-hat filter, proper orthogonal decomposition (POD) considering larger energy modes, second invariant (Q ) of the velocity gradient tensor, and regions of negative λ2, the second largest eigenvalue of the tensor SikSkj+ΩikΩkj. It has been found that the coherent structures educed using POD or LES decomposition at low to moderate rotation (ω =10 to 103) show the formation of two to three large-scale rolls aligned along both horizontal directions. At higher-rotation rates corresponding to ω =104, there is a breakup of large-scale structures into multiple small-scale rolls having random spatial orientation. The thermal structures educed using both POD and large-scale LES decomposition at zero rotation show randomly rising and descending plumes that at Ω =10 coalesce to form a large cylindrical thermal plume in the core of the cavity. Further increase of rotation leads again to breakup of the cylindrical plume into multiple random plumes. Isosurfaces of Q and λ2 reveal elongated tubular roll-like structures mainly

  8. Vector Majorization Technique for Rotation to a Specified Simple Structure.

    ERIC Educational Resources Information Center

    Trendafilov, Nickolay T.

    In the technique developed by K. G. Joreskog to solve the problem for oblique rotation to a specified simple structure, the basic concept is that the simple structure solution itself is determined only by the zero coefficients of the reference-structure matrix and not by the coefficients of non-zero magnitude. Following this, prior information…

  9. Mechanical features of the shuttle rotating service structure

    NASA Technical Reports Server (NTRS)

    Crump, J. M.

    1985-01-01

    With the development of the space shuttle launching facilities, it became mandatory to develop a shuttle rotating service structure to provide for the insertion and/or removal of payloads at the launch pads. The rotating service structure is a welded tubular steel space frame 189 feet high, 65 feet wide, and weighing 2100 tons. At the pivot column the structure is supported on a 30 inch diameter hemispherical bearing. At the opposite terminus the structure is supported on two truck assemblies each having eight 36 inch diameter double flanged wheels. The following features of the rotating service structure are discussed: (1) thermal expansion and contraction; (2) hurricane tie downs; (3) payload changeout room; (4) payload ground handling mechanism; (5) payload and orbiter access platforms; and (6) orbiter cargo bay access.

  10. Adaptive Control Of Large Vibrating, Rotating Structures

    NASA Technical Reports Server (NTRS)

    Bayard, David S.

    1991-01-01

    Globally convergent theoretical method provides for adaptive set-point control of orientation of, along with suppression of the vibrations of, large structure. Method utilizes inherent passivity properties of structure to attain mathematical condition essential to adaptive convergence on commanded set point. Maintains stability and convergence in presence of errors in mathematical model of dynamics of structure and actuators. Developed for controlling attitudes of large, somewhat flexible spacecraft, also useful in such terrestrial applications as controlling movable bridges or suppressing earthquake vibrations in bridges, buildings, and other large structures.

  11. Multilevel Modeling of Two Cyclical Processes: Extending Differential Structural Equation Modeling to Nonlinear Coupled Systems

    ERIC Educational Resources Information Center

    Butner, Jonathan; Amazeen, Polemnia G.; Mulvey, Genna M.

    2005-01-01

    The authors present a dynamical multilevel model that captures changes over time in the bidirectional, potentially asymmetric influence of 2 cyclical processes. S. M. Boker and J. Graham's (1998) differential structural equation modeling approach was expanded to the case of a nonlinear coupled oscillator that is common in bimanual coordination…

  12. Nuclear structure in the dinuclear model with rotating clusters

    SciTech Connect

    Adamian, G. G.; Antonenko, N. V.; Jolos, R. V.; Palchikov, Yu. V.; Shneidman, T. M.; Scheid, W.

    2007-08-15

    The dinuclear-system model can be applied to nuclear structure. Here, we study deformed clusters which rotate with respect to the internuclear distance and exchange nucleons. The model can be used to explain the band structure of nuclear spectra, especially the parity splitting observed in actinides, e.g., in {sup 238}U.

  13. Estimation of Cyclic Interstory Drift Capacity of Steel Framed Structures and Future Applications for Seismic Design

    PubMed Central

    Bojórquez, Edén; Reyes-Salazar, Alfredo; Ruiz, Sonia E.; Terán-Gilmore, Amador

    2014-01-01

    Several studies have been devoted to calibrate damage indices for steel and reinforced concrete members with the purpose of overcoming some of the shortcomings of the parameters currently used during seismic design. Nevertheless, there is a challenge to study and calibrate the use of such indices for the practical structural evaluation of complex structures. In this paper, an energy-based damage model for multidegree-of-freedom (MDOF) steel framed structures that accounts explicitly for the effects of cumulative plastic deformation demands is used to estimate the cyclic drift capacity of steel structures. To achieve this, seismic hazard curves are used to discuss the limitations of the maximum interstory drift demand as a performance parameter to achieve adequate damage control. Then the concept of cyclic drift capacity, which incorporates information of the influence of cumulative plastic deformation demands, is introduced as an alternative for future applications of seismic design of structures subjected to long duration ground motions. PMID:25089288

  14. Estimation of cyclic interstory drift capacity of steel framed structures and future applications for seismic design.

    PubMed

    Bojórquez, Edén; Reyes-Salazar, Alfredo; Ruiz, Sonia E; Terán-Gilmore, Amador

    2014-01-01

    Several studies have been devoted to calibrate damage indices for steel and reinforced concrete members with the purpose of overcoming some of the shortcomings of the parameters currently used during seismic design. Nevertheless, there is a challenge to study and calibrate the use of such indices for the practical structural evaluation of complex structures. In this paper, an energy-based damage model for multidegree-of-freedom (MDOF) steel framed structures that accounts explicitly for the effects of cumulative plastic deformation demands is used to estimate the cyclic drift capacity of steel structures. To achieve this, seismic hazard curves are used to discuss the limitations of the maximum interstory drift demand as a performance parameter to achieve adequate damage control. Then the concept of cyclic drift capacity, which incorporates information of the influence of cumulative plastic deformation demands, is introduced as an alternative for future applications of seismic design of structures subjected to long duration ground motions.

  15. Coherent Structures and Extreme Events in Rotating Multiphase Turbulent Flows

    NASA Astrophysics Data System (ADS)

    Biferale, L.; Bonaccorso, F.; Mazzitelli, I. M.; van Hinsberg, M. A. T.; Lanotte, A. S.; Musacchio, S.; Perlekar, P.; Toschi, F.

    2016-10-01

    By using direct numerical simulations (DNS) at unprecedented resolution, we study turbulence under rotation in the presence of simultaneous direct and inverse cascades. The accumulation of energy at large scale leads to the formation of vertical coherent regions with high vorticity oriented along the rotation axis. By seeding the flow with millions of inertial particles, we quantify—for the first time—the effects of those coherent vertical structures on the preferential concentration of light and heavy particles. Furthermore, we quantitatively show that extreme fluctuations, leading to deviations from a normal-distributed statistics, result from the entangled interaction of the vertical structures with the turbulent background. Finally, we present the first-ever measurement of the relative importance between Stokes drag, Coriolis force, and centripetal force along the trajectories of inertial particles. We discover that vortical coherent structures lead to unexpected diffusion properties for heavy and light particles in the directions parallel and perpendicular to the rotation axis.

  16. Molecular structure of two crystal forms of cyclic triadenylic acid at 1A resolution.

    PubMed

    Gao, Y G; Robinson, H; Guan, Y; Liaw, Y C; van Boom, J H; van der Marel, G A; Wang, A H

    1998-08-01

    The three dimensional structures of cyclic deoxytriadenylic acid, c-d(ApApAp), from two different trigonal crystal forms (space groups P3 and R32) have been determined by x-ray diffraction analysis at 1A resolution. Both structures were solved by direct methods and refined by anisotropic least squares refinement to R-factors of 0.109 and 0.137 for the P3 and R32 forms, respectively. In both crystal forms, each of the two independent c-d(ApApAp) molecules sits on the crystallographic 3-fold axis. All four independent c-d(ApApAp) molecules have similar backbone conformations. The deoxyriboses are in the S-type pucker with pseudorotation angles ranging from 156.7 degrees to 168.6 degrees and the bases have anti glycosyl torsion angles (chi falling in two ranges, one at -104.3 degrees and the other ranging from -141.0 degrees to -143.8 degrees). In the R32 form, a hexahydrated cobalt(II) ion is found to coordinate through bridging water molecules to N1, N3, and N7 atoms of three adjacent adenines and oxygen atoms of phosphates. Comparison with other structures of cyclic oligonucleotides indicates that the sugar adopts N-type pucker in cyclic dinucleotides and S-type pucker in cyclic trinucleotides, regardless whether the sugar is a ribose or a deoxyribose.

  17. Estimating ankle rotational constraints from anatomic structure

    NASA Astrophysics Data System (ADS)

    Baker, H. H.; Bruckner, Janice S.; Langdon, John H.

    1992-09-01

    Three-dimensional biomedical data obtained through tomography provide exceptional views of biological anatomy. While visualization is one of the primary purposes for obtaining these data, other more quantitative and analytic uses are possible. These include modeling of tissue properties and interrelationships, simulation of physical processes, interactive surgical investigation, and analysis of kinematics and dynamics. As an application of our research in modeling tissue structure and function, we have been working to develop interactive and automated tools for studying joint geometry and kinematics. We focus here on discrimination of morphological variations in the foot and determining the implications of these on both hominid bipedal evolution and physical therapy treatment for foot disorders.

  18. Structure activity relationship of cyclic thiacarbocyanine tau aggregation inhibitors

    PubMed Central

    Schafer, Kelsey N.; Murale, Dhiraj P.; Kim, Kibong; Cisek, Katryna; Kuret, Jeff; Churchill, David G.

    2015-01-01

    Macrocyclic bis-carbocyanines are efficacious inhibitors of tau aggregation. To extend the structure activity relationship of this inhibitor class, N,N′-alkylene bis-thiacarbocyanines linked by three to nine carbon alkyl chains were synthesized and examined for inhibitory activity against recombinant human tau aggregation in vitro. At 10 micromolar concentration, inhibitory activity varied with linker length, with four methylene units being most efficacious. On the basis of absorbance spectroscopy measurements, linker length also affected compound folding and aggregation propensity, with a linker length of four methylene units being optimal for preserving open monomer conformation. These data suggest that inhibitory potency can be optimized through control of linker length, and that a contributory mechanism involves modulation of compound folding and aggregation. PMID:21549596

  19. Development of a simplified procedure for cyclic structural analysis

    NASA Technical Reports Server (NTRS)

    Kaufman, A.

    1984-01-01

    Development was extended of a simplified inelastic analysis computer program (ANSYMP) for predicting the stress-strain history at the critical location of a thermomechanically cycled structure from an elastic solution. The program uses an iterative and incremental procedure to estimate the plastic strains from the material stress-strain properties and a plasticity hardening model. Creep effects can be calculated on the basis of stress relaxation at constant strain, creep at constant stress, or a combination of stress relaxation and creep accumulation. The simplified method was exercised on a number of problems involving uniaxial and multiaxial loading, isothermal and nonisothermal conditions, dwell times at various points in the cycles, different materials, and kinematic hardening. Good agreement was found between these analytical results and nonlinear finite-element solutions for these problems. The simplified analysis program used less than 1 percent of the CPU time required for a nonlinear finite-element analysis.

  20. Solution structure of the Mesorhizobium loti K1 channel cyclic nucleotide-binding domain in complex with cAMP

    PubMed Central

    Schünke, Sven; Stoldt, Matthias; Novak, Kerstin; Kaupp, U Benjamin; Willbold, Dieter

    2009-01-01

    Cyclic nucleotide-sensitive ion channels, known as HCN and CNG channels, are crucial in neuronal excitability and signal transduction of sensory cells. HCN and CNG channels are activated by binding of cyclic nucleotides to their intracellular cyclic nucleotide-binding domain (CNBD). However, the mechanism by which the binding of cyclic nucleotides opens these channels is not well understood. Here, we report the solution structure of the isolated CNBD of a cyclic nucleotide-sensitive K+ channel from Mesorhizobium loti. The protein consists of a wide anti-parallel β-roll topped by a helical bundle comprising five α-helices and a short 310-helix. In contrast to the dimeric arrangement (‘dimer-of-dimers') in the crystal structure, the solution structure clearly shows a monomeric fold. The monomeric structure of the CNBD supports the hypothesis that the CNBDs transmit the binding signal to the channel pore independently of each other. PMID:19465888

  1. Multilayer cyclic C{sub 6} structures intercalated with metal atoms

    SciTech Connect

    Kuzmin, Stanislav; Duley, Walter W.

    2011-02-15

    A new type of tubular inorganic metal-carbon sandwich molecule based on cyclic C{sub 6} is proposed. These consist of multiple layers of cyclic C{sub 6} with intercalated metal atoms. Structures and electronic properties of these molecules have been calculated using first-principles density functional techniques. We have evaluated all metals in the first six periods of the periodic table, except for the lanthanides, as possible components of such molecules. Our calculations show high bond energy and small energy gaps in many of these structures. We suggest that the high structural stability and high conductivity in these sandwich compounds make them very promising for use in nanoelectronic applications.

  2. Structural Basis of Cyclic Nucleotide Selectivity in cGMP-dependent Protein Kinase II

    DOE PAGES

    Campbell, James C.; Kim, Jeong Joo; Li, Kevin Y.; ...

    2016-01-14

    Membrane-bound cGMP-dependent protein kinase (PKG) II is an important regulator of bone growth, renin secretion, and memory formation. Despite its crucial physiological roles, little is known about its cyclic nucleotide selectivity mechanism due to a lack of structural information. Here, we find that the C-terminal cyclic nucleotide binding (CNB-B) domain of PKGII binds cGMP with higher affinity and selectivity when compared with its N-terminal CNB (CNB-A) domain. To understand the structural basis of cGMP selectivity, we solved co-crystal structures of the CNB domains with cyclic nucleotides. Our structures combined with mutagenesis demonstrate that the guanine-specific contacts at Asp-412 and Arg-415more » of the αC-helix of CNB-B are crucial for cGMP selectivity and activation of PKG II. Structural comparison with the cGMP selective CNB domains of human PKG I and Plasmodium falciparum PKG (PfPKG) shows different contacts with the guanine moiety, revealing a unique cGMP selectivity mechanism for PKG II.« less

  3. Structural Basis of Cyclic Nucleotide Selectivity in cGMP-dependent Protein Kinase II

    SciTech Connect

    Campbell, James C.; Kim, Jeong Joo; Li, Kevin Y.; Huang, Gilbert Y.; Reger, Albert S.; Matsuda, Shinya; Sankaran, Banumathi; Link, Todd M.; Yuasa, Keizo; Ladbury, John E.; Casteel, Darren E.; Kim, Choel

    2016-01-14

    Membrane-bound cGMP-dependent protein kinase (PKG) II is an important regulator of bone growth, renin secretion, and memory formation. Despite its crucial physiological roles, little is known about its cyclic nucleotide selectivity mechanism due to a lack of structural information. Here, we find that the C-terminal cyclic nucleotide binding (CNB-B) domain of PKGII binds cGMP with higher affinity and selectivity when compared with its N-terminal CNB (CNB-A) domain. To understand the structural basis of cGMP selectivity, we solved co-crystal structures of the CNB domains with cyclic nucleotides. Our structures combined with mutagenesis demonstrate that the guanine-specific contacts at Asp-412 and Arg-415 of the αC-helix of CNB-B are crucial for cGMP selectivity and activation of PKG II. Structural comparison with the cGMP selective CNB domains of human PKG I and Plasmodium falciparum PKG (PfPKG) shows different contacts with the guanine moiety, revealing a unique cGMP selectivity mechanism for PKG II.

  4. Structural Basis of Cyclic Nucleotide Selectivity in cGMP-dependent Protein Kinase II*

    PubMed Central

    Campbell, James C.; Kim, Jeong Joo; Li, Kevin Y.; Huang, Gilbert Y.; Reger, Albert S.; Matsuda, Shinya; Sankaran, Banumathi; Link, Todd M.; Yuasa, Keizo; Ladbury, John E.; Casteel, Darren E.; Kim, Choel

    2016-01-01

    Membrane-bound cGMP-dependent protein kinase (PKG) II is a key regulator of bone growth, renin secretion, and memory formation. Despite its crucial physiological roles, little is known about its cyclic nucleotide selectivity mechanism due to a lack of structural information. Here, we find that the C-terminal cyclic nucleotide binding (CNB-B) domain of PKG II binds cGMP with higher affinity and selectivity when compared with its N-terminal CNB (CNB-A) domain. To understand the structural basis of cGMP selectivity, we solved co-crystal structures of the CNB domains with cyclic nucleotides. Our structures combined with mutagenesis demonstrate that the guanine-specific contacts at Asp-412 and Arg-415 of the αC-helix of CNB-B are crucial for cGMP selectivity and activation of PKG II. Structural comparison with the cGMP selective CNB domains of human PKG I and Plasmodium falciparum PKG (PfPKG) shows different contacts with the guanine moiety, revealing a unique cGMP selectivity mechanism for PKG II. PMID:26769964

  5. Effects of cyclic structure inhibitors on the morphology and growth of tetrahydrofuran hydrate crystals

    NASA Astrophysics Data System (ADS)

    Li, Sijia; Wang, Yanhong; Lang, Xuemei; Fan, Shuanshi

    2013-08-01

    Morphology and growth of hydrate crystals with cyclic structure inhibitors at a hydrate-liquid interface were directly observed through a microscopic manipulating apparatus. Tetrahydrofuran (THF) hydrate was employed as an objective. The effects of four kind of cyclic structure inhibitors, polyvinylpyrrolidone (PVP), poly(N-vinyl-2-pyrrolidone-co-2-vinyl pyridine) (PVPP), poly(2-vinyl pyridine-co-N-vinylcaprolactam) (PVPC) and poly(N-vinylcaprolactam) (PVCap), were investigated. Morphological patterns between each hydrate crystal growth from hydrate-liquid interface into droplet were found differ significantly. Lamellar structure growth of hydrate crystal was observed without inhibitor, while with PVP was featheriness-like, PVPP was like long dendritic crystal, PVPC was Mimosa pudica leaf-like and PVCap was like weeds. The growth rate of hydrate crystal without inhibitor was 0.00498 mm3/s, while with PVPP, PVPC and PVCap, were 0.00339 mm3/s, 0.00350 mm3/s, 0.00386 mm3/s and 0.00426 mm3/s, respectively. Cyclic structure inhibitors can decrease the growth rate, degree of reduction in growth rate of hydrate crystals decrease with the increase of cylinder number.

  6. Cyclic structural analyses of anisotropic turbine blades for reusable space propulsion systems. [ssme fuel turbopump

    NASA Technical Reports Server (NTRS)

    Manderscheid, J. M.; Kaufman, A.

    1985-01-01

    Turbine blades for reusable space propulsion systems are subject to severe thermomechanical loading cycles that result in large inelastic strains and very short lives. These components require the use of anisotropic high-temperature alloys to meet the safety and durability requirements of such systems. To assess the effects on blade life of material anisotropy, cyclic structural analyses are being performed for the first stage high-pressure fuel turbopump blade of the space shuttle main engine. The blade alloy is directionally solidified MAR-M 246 alloy. The analyses are based on a typical test stand engine cycle. Stress-strain histories at the airfoil critical location are computed using the MARC nonlinear finite-element computer code. The MARC solutions are compared to cyclic response predictions from a simplified structural analysis procedure developed at the NASA Lewis Research Center.

  7. Cyclic and linear polymeric structures of AlnH3n (n=3 7) molecules

    NASA Astrophysics Data System (ADS)

    Kawamura, Hiroaki; Kumar, Vijay; Sun, Qiang; Kawazoe, Yoshiyuki

    2003-06-01

    AlH3 and Al2H6 are very stable molecules with high ionization potentials and low electron affinities. Yet, we report the findings of higher aluminum hydrides, AlnH3n (n=3 7) with cyclic or linear polymeric structures that are even more stable. These represent the possibilities of associating higher contents of hydrogen with aluminum clusters. We use first-principles calculations with a plane-wave basis as well as a linear combination of atomic-orbitals method. The binding energies and the highest occupied lowest unoccupied molecular-orbital gaps of these molecules are significantly higher as compared to the values for the three-dimensional structures of hydrogenated aluminum clusters. The energetic and fragmentation behavior shows that these molecules should be stable up to a size of at least n=4 in cyclic or polymeric forms.

  8. High-spin rotational structures in {sup 76}Kr

    SciTech Connect

    Valiente-Dobon, J.J.; Svensson, C.E.; Finlay, P.; Grinyer, G.F.; Hyland, B.; Phillips, A.A.; Schumaker, M.A.; O'Leary, C.D.; Jenkins, D.; Johnston-Theasby, F.; Joshi, P.; Kelsall, N.S.; Wadsworth, R.; Ragnarsson, I.; Andreoiu, C.; Appelbe, D.E.; Austin, R.A.E.; Cameron, J.A.; Waddington, J.C.; Ball, G.C.

    2005-03-01

    High-spin states in {sup 36}{sub 76}Kr{sub 40} have been populated in the {sup 40}Ca({sup 40}Ca,4p){sup 76}Kr fusion-evaporation reaction at a beam energy of 165 MeV and studied using the Gammasphere and Microball multidetector arrays. The ground-state band and two signature-split negative parity bands of {sup 76}Kr have been extended to {approx}30({Dirac_h}/2{pi}). Lifetime measurements using the Doppler-shift attenuation method show that the transition quadrupole moment of these three bands decrease as they approach their maximum-spin states. Two signatures of a new rotational structure with remarkably rigid rotational behavior have been identified. The high-spin properties of these rotational bands are analyzed within the framework of configuration-dependent cranked Nilsson-Strutinsky calculations.

  9. High-spin rotational structures in 76Kr

    NASA Astrophysics Data System (ADS)

    Valiente-Dobón, J. J.; Svensson, C. E.; O'Leary, C. D.; Ragnarsson, I.; Andreoiu, C.; Appelbe, D. E.; Austin, R. A.; Ball, G. C.; Cameron, J. A.; Carpenter, M. P.; Clark, R. M.; Cromaz, M.; Dashdorj, D.; Fallon, P.; Finlay, P.; Freeman, S. J.; Garrett, P. E.; Görgen, A.; Grinyer, G. F.; Hodgson, D. F.; Hyland, B.; Jenkins, D.; Johnston-Theasby, F.; Joshi, P.; Kelsall, N. S.; Macchiavelli, A. O.; Moore, F.; Mukherjee, G.; Phillips, A. A.; Reviol, W.; Sarantites, D.; Schumaker, M. A.; Seweryniak, D.; Smith, M. B.; Waddington, J. C.; Wadsworth, R.; Ward, D.; Williams, S. J.

    2005-03-01

    High-spin states in Kr40 have been populated in the 40Ca(40Ca,4p)76Kr fusion-evaporation reaction at a beam energy of 165 MeV and studied using the Gammasphere and Microball multidetector arrays. The ground-state band and two signature-split negative parity bands of 76Kr have been extended to ~30ℏ. Lifetime measurements using the Doppler-shift attenuation method show that the transition quadrupole moment of these three bands decrease as they approach their maximum-spin states. Two signatures of a new rotational structure with remarkably rigid rotational behavior have been identified. The high-spin properties of these rotational bands are analyzed within the framework of configuration-dependent cranked Nilsson-Strutinsky calculations.

  10. Pseudo-cyclic face-to-face rigid structure caused by the intramolecular ion pair effect.

    PubMed

    Zhang, Sheng-Ling; Huang, Zhi-Shu; Gu, Lian-Quan

    2009-04-14

    Six 3-methylpyridine zwitterions and six quinoline zwitterions were synthesized through the reaction of 4-hydroxycoumarins, p-benzoquinone and the corresponding N-aromatics. The novel pseudo-cyclic face-to-face rigid structure of the zwitterion was elucidated by (1)H-NMR at different temperatures, and assumed to be caused by both the intramolecular ion pair attraction and the steric interaction.

  11. Complete action for open superstring field theory with cyclic A ∞ structure

    NASA Astrophysics Data System (ADS)

    Erler, Theodore; Okawa, Yuji; Takezaki, Tomoyuki

    2016-08-01

    We construct a gauge invariant action for the Neveu-Schwarz and Ramond sectors of open superstring field theory realizing a cyclic A ∞ structure, providing the first complete and fully explicit solution to the classical Batalin-Vilkovisky master equation in superstring field theory. We also demonstrate the equivalence of our action to the Wess-Zumino-Witten-based construction of Kunitomo and one of the authors.

  12. The Rotational Spectrum and Conformational Structures of Methyl Valerate

    NASA Astrophysics Data System (ADS)

    Nguyen, Ha Vinh Lam; Stahl, Wolfgang

    2015-06-01

    Methyl valerate, C4H9COOCH3, belongs to the class of fruit esters, which play an important role in nature as odorants of different fruits, flowers, and wines. A sufficient explanation for the structure-odor relation of is not available. It is known that predicting the odor of a substance is not possible by knowing only its chemical formula. A typical example is the blueberry- or pine apple-like odor of ethyl isovalerate while its isomers ethyl valerate and isoamyl acetate smell like green apple and banana, respectively. Obviously, not only the composition but also the molecular structures are not negligible by determining the odor of a substance. Gas phase structures of fruit esters are thus important for a first step towards the determination of structure-odor relation since the sense of smell starts from gas phase molecules. For this purpose, a combination of microwave spectroscopy and quantum chemical calculations (QCCs) is an excellent tool. Small esters often have sufficient vapor pressure to be transferred easily in the gas phase for a rotational study but already contain a large number of atoms which makes them too big for classical structure determination by isotopic substitution and requires nowadays a comparison with the structures optimized by QCCs. On the other hand, the results from QCCs have to be validated by the experimental values. About the internal dynamics, the methoxy methyl group -COOCH3 of methyl acetate shows internal rotation with a barrier of 424.581(56) wn. A similar barrier height of 429.324(23) wn was found in methyl propionate, where the acetyl group is extended to the propionyl group. The investigation on methyl valerate fits well in this series of methyl alkynoates. In this talk, the structure of the most energetic favorable conformer as well as the internal rotation shown by the methoxy methyl group will be reported. It could be confirmed that the internal rotation barrier of the methoxy methyl group remains by longer alkyl chain.

  13. Formation and evolution of tweed structures on high-purity aluminum polycrystalline foils under cyclic tension

    SciTech Connect

    Kuznetsov, P. V.; Vlasov, I. V.; Sklyarova, E. A.; Smekalina, T. V.

    2015-10-27

    Peculiarities of formation and evolution of tweed structures on the surface of high-purity aluminum polycrystalline foils under cyclic tension were studied using an atom force microscope and a white light interferometer. Tweed structures of micron and submicron sizes were found on the foils at different number of cycles. In the range of 42,000 < N < 95,000 cycles destruction of tweed patterns is observed, which leads to their disappearance from the surface of the foils. Formation of tweed structures of various scales is discussed in terms of the Grinfeld instability.

  14. Structure elucidation of Sch 20562, a glucosidic cyclic dehydropeptide lactone--the major component of W-10 antifungal antibiotic.

    PubMed

    Afonso, A; Hon, F; Brambilla, R

    1999-04-01

    A novel bacterium designated as Aeromonas sp. W-10 produces the antibiotic W-10 complex which comprises of two major and several minor components. The two major components from this complex, Sch 20562 (1) and Sch 20561 (1a), are of biological interest in view of their potent antifungal activity. The chemical degradation studies utilized for the assignment of structure 1 for Sch 20562 are described here. Some of the noteworthy diversity of structural features in this glucosidic cyclic dehydrononapeptide lactone 1 are: an N-terminal (D)-beta-hydroxymyristyl unit, three D-amino acid units, two (E)-alpha-aminocrotonyl units, and an O-alpha-D-glucosyl-N-methyl-L-allo-threonine unit. The structure determination of 1 utilized the selective cleavage of the dehydropeptide units by ozonolysis to form fragments that were sequenced by mass spectrometry. The stereochemistry of the amino acid units were assigned by isolation of the free amino acids from the hydrolysates of the fragments. The stereochemistry of the alpha-aminocrotonyl units and the glucosidic linkage were assigned by nmr spectroscopy and molecular rotation data.

  15. Rotating structures and vortices in low temperature plasmas

    NASA Astrophysics Data System (ADS)

    Boeuf, Jean-Pierre

    2014-10-01

    Rotating structures are present in a number of low temperature EXB devices such as Hall thrusters, magnetrons, Penning discharges etc...Some aspects of the physics of these rotating instabilities are specific to low temperature plasmas because of the relatively large collisionality, the role of ionization, and the fact that ions are often non-magnetized. On the basis of fully kinetic simulations (Particle-In-Cell Monte Carlo Collisions) we describe the formation of a rotating instability associated with an ionization front (``rotating spoke'') and driven by a cross-field current in a self-sustained cylindrical magnetron discharge at gas pressure on the order of 1 Pa. The rotating spoke is a strong double layer (electrostatic sheath) moving towards the higher potential region at a velocity close to the critical ionization velocity, a concept proposed by Alfvén in the context of the formation of the solar system. The mechanisms of cross-field electron transport induced by this instability are analyzed. At lower pressure (<0.01 Pa) the plasma of a magnetron discharge is non-neutral and the simulations predict the formation of electron vortices rotating in the azimuthal direction and resulting from the diocotron instability. The properties of these vortices are specific since they form in a self-sustained discharge where ionization (and losses at the ends of the plasma column) play an essential role in contrast with the electron vortices in pure electron plasmas. We discuss and analyze the mechanisms leading to the generation, dynamics and merging of these self-sustained electron vortices, and to the periodic ejection of fast electrons at the column ends (consistent with previous experimental observations).

  16. The importance of cyclic structure for Labaditin on its antimicrobial activity against Staphylococcus aureus.

    PubMed

    Barbosa, Simone C; Nobre, Thatyane M; Volpati, Diogo; Ciancaglini, Pietro; Cilli, Eduardo M; Lorenzón, Esteban N; Oliveira, Osvaldo N

    2016-12-01

    Antimicrobial resistance has reached alarming levels in many countries, thus leading to a search for new classes of antibiotics, such as antimicrobial peptides whose activity is exerted by interacting specifically with the microorganism membrane. In this study, we investigate the molecular-level mechanism of action for Labaditin (Lo), a 10-amino acid residue cyclic peptide from Jatropha multifida with known bactericidal activity against Streptococcus mutans. We show that Lo is also effective against Staphylococcus aureus (S. aureus) but this does not apply to its linear analogue (L1). Using polarization-modulated infrared reflection absorption spectroscopy (PM-IRRAS), we observed with that the secondary structure of Lo was preserved upon interacting with Langmuir monolayers from a phospholipid mixture mimicking S. aureus membrane, in contrast to L1. This structure preservation for the rigid, cyclic Lo is key for the self-assembly of peptide nanotubes that induce pore formation in large unilamellar vesicles (LUVs), according to permeability assays and dynamic light scattering measurements. In summary, the comparison between Labaditin (Lo) and its linear analogue L1 allowed us to infer that the bactericidal activity of Lo is more related to its interaction with the membrane. It does not require specific metabolic targets, which makes cyclic peptides promising for antibiotics without bacteria resistance.

  17. The structure of the cyclic enterobacterial common antigen (ECA) from Yersinia pestis.

    PubMed

    Vinogradov, E V; Knirel, Y A; Thomas-Oates, J E; Shashkov, A S; L'vov, V L

    1994-05-20

    Two antigenic acidic polysaccharides related to enterobacterial common antigen (ECA) were isolated from a vaccine strain of a pathogenic microorganism Yersinia pestis. The low molecular weight polysaccharide (LMP) is composed of equal amounts of 2-acetamido-2-deoxy-D-mannuronic acid, 4-acetamido-4,6-dideoxy-D-galactose (Fuc4NAc), and 2-amino-2-deoxy-D-glucose which is partially N- and partially 6-O-acetylated. The structure of the trisaccharide repeating unit was established by analyses of LMP and the completely N-acetylated LMP (LMP-NAc) using 1H and 13C NMR spectroscopy, including 2D COSY and 1D NOE spectroscopy. Deamination of LMP with nitrous acid gave a set of oligomers terminated with 2,5-anhydromannose and ranging from tri- to dodeca-saccharides, thus indicating a random distribution of free amino groups. FABMS analyses of LMP and LMP-NAc showed that LMP consists mainly of the cyclic tetramer of the trisaccharide repeating unit together with a small amount of the cyclic trimer and a very small amount of the cyclic pentamer and has, thus, the following structure: [formula: see text] where R is Ac or H (approximately 1:1), R' is Ac or H (approximately 1:4), and n = 4 (major), 3, 5 (minor). Small proportions of the linear trimer and the linear tetramer were also detected in the preparations. The high molecular weight polysaccharide is linear and has the same (or a very similar) repeating unit as LMP.

  18. Design and structure-activity relationships of C-terminal cyclic neurotensin fragment analogues.

    PubMed

    Sefler, A M; He, J X; Sawyer, T K; Holub, K E; Omecinsky, D O; Reily, M D; Thanabal, V; Akunne, H C; Cody, W L

    1995-01-20

    Neurotensin (NT) is a linear tridecapeptide with a broad range of central and peripheral pharmacological effects. The C-terminal hexapeptide of NT (NT8-13) has been shown to possess similar properties to NT itself, and in fact, an analogue of NT8-13 (N alpha MeArg8-Lys-Pro-Trp-Tle-Leu13, Tle = tert-leucine) has been reported to possess central activity after peripheral administration. Cyclic derivatives of this hexapeptide were synthesized by a combination of solution and solid-phase peptide synthetic methodologies, and several analogues had low nanomolar binding affinity for the NT receptor. In particular, cyclo[Arg-Lys-Pro-Trp-Glu]-Leu (cyclized between the alpha amine of Arg and the gamma carboxylate of Glu) possessed 16 nM NT receptor affinity and was determined to be an agonist in vitro. 1H-NMR and 13C-edited 1H-NMR spectroscopy were performed on this and related cyclic analogues to help identify structural properties which may be important for receptor recognition. These cyclic peptides represent novel molecular probes to further investigate NT receptor pharmacology, as well as to advance our understanding of the structure-conformation relationships of NT and to help establish a working basis for additional pharmacophore mapping studies.

  19. Hardware efficient implementation of DFT using an improved first-order moments based cyclic convolution structure

    NASA Astrophysics Data System (ADS)

    Xiong, Jun; Liu, J. G.; Cao, Li

    2015-12-01

    This paper presents hardware efficient designs for implementing the one-dimensional (1D) discrete Fourier transform (DFT). Once DFT is formulated as the cyclic convolution form, the improved first-order moments-based cyclic convolution structure can be used as the basic computing unit for the DFT computation, which only contains a control module, a barrel shifter and (N-1)/2 accumulation units. After decomposing and reordering the twiddle factors, all that remains to do is shifting the input data sequence and accumulating them under the control of the statistical results on the twiddle factors. The whole calculation process only contains shift operations and additions with no need for multipliers and large memory. Compared with the previous first-order moments-based structure for DFT, the proposed designs have the advantages of less hardware consumption, lower power consumption and the flexibility to achieve better performance in certain cases. A series of experiments have proven the high performance of the proposed designs in terms of the area time product and power consumption. Similar efficient designs can be obtained for other computations, such as DCT/IDCT, DST/IDST, digital filter and correlation by transforming them into the forms of the first-order moments based cyclic convolution.

  20. Travelling and standing envelope solitons in discrete non-linear cyclic structures

    NASA Astrophysics Data System (ADS)

    Grolet, Aurelien; Hoffmann, Norbert; Thouverez, Fabrice; Schwingshackl, Christoph

    2016-12-01

    Envelope solitons are demonstrated to exist in non-linear discrete structures with cyclic symmetry. The analysis is based on the Non-Linear Schrodinger Equation for the weakly non-linear limit, and on numerical simulation of the fully non-linear equations for larger amplitudes. Envelope solitons exist for parameters in which the wave equation is focussing and they have the form of shape-conserving wave packages propagating roughly with group velocity. For the limit of maximum wave number, where the group velocity vanishes, standing wave packages result and can be linked via a bifurcation to the non-localised non-linear normal modes. Numerical applications are carried out on a simple discrete system with cyclic symmetry which can be seen as a reduced model of a bladed disk as found in turbo-machinery.

  1. Rotations

    Treesearch

    John R. Jones; Wayne D. Shepperd

    1985-01-01

    The rotation, in forestry, is the planned number of years between formation of a crop or stand and its final harvest at a specified stage of maturity (Ford-Robertson 1971). The rotation used for many species is the age of culmination of mean usable volume growth [net mean annual increment (MAI)]. At that age, usable volume divided by age reaches its highest level. That...

  2. The seismicity latitudinal structure, tidal forces, and the Earth rotation.

    NASA Astrophysics Data System (ADS)

    Levin, Dr; Domanski, Dr; Sasorova, Dr

    2012-04-01

    displacement. Such displacements leads to the deformation of surface and accordingly to occurrence of an additional strains in terrestrial crust in case of change of angular velocity of the Earth rotation. Then the maximum changes of crust strain will occur just in this region and therefore dominant part of kinetic energy variation must be released in this region. The results of theoretical model received by authors for the latitudinal dependence of the Earth figure deformations agree properly with the observed latitudinal structure of seismicity. It was found that relative variation of the Earth rotation kinetic energy is proportional to relative variation of angular velocity of planet rotation. Because the value of relative variation of angular velocity is equal to 10-8, we calculated magnitude of variation of the Earth rotation kinetic energy which may be as great as 1018 J annually. This energy coincides in order of value with earthquake energy released annually. Therefore the Earth rotation energy and its variations can be considered as real source of earthquake energy, and analysis of seismicity structure calls for further investigation of complex system detected interaction outer and inner forces at the planet.

  3. Structural Optimization Methodology for Rotating Disks of Aircraft Engines

    NASA Technical Reports Server (NTRS)

    Armand, Sasan C.

    1995-01-01

    In support of the preliminary evaluation of various engine technologies, a methodology has been developed for structurally designing the rotating disks of an aircraft engine. The structural design methodology, along with a previously derived methodology for predicting low-cycle fatigue life, was implemented in a computer program. An interface computer program was also developed that gathers the required data from a flowpath analysis program (WATE) being used at NASA Lewis. The computer program developed for this study requires minimum interaction with the user, thus allowing engineers with varying backgrounds in aeropropulsion to successfully execute it. The stress analysis portion of the methodology and the computer program were verified by employing the finite element analysis method. The 10th- stage, high-pressure-compressor disk of the Energy Efficient Engine Program (E3) engine was used to verify the stress analysis; the differences between the stresses and displacements obtained from the computer program developed for this study and from the finite element analysis were all below 3 percent for the problem solved. The computer program developed for this study was employed to structurally optimize the rotating disks of the E3 high-pressure compressor. The rotating disks designed by the computer program in this study were approximately 26 percent lighter than calculated from the E3 drawings. The methodology is presented herein.

  4. Phase Structure and Cyclic Deformation in Eutectic Tin-Lead Alloy: A Numerical Analysis

    SciTech Connect

    FANG,HUEI ELIOT; Li,W; SHEN,Y.-L

    1999-09-09

    This study is devoted to providing a mechanistic rationale of coarsening induced failure in solder alloys during thermomechanical fatigue. Micromechanical modeling of cyclic deformation of eutectic tin-lead alloy was undertaken using the finite element method. The models consist of regularly arranged tin-rich and lead-rich phases, simulating the lamellar array and colony structure in a typical eutectic system. A fine structure and a coarse structure, bearing the same phase fraction but different in the aspect ratio of each lead-rich layer and in the number of lead-rich layers in each colony, are utilized for representing the microstructure before and after coarsening, respectively. Both phases are treated as elastic-plastic solids with their respective properties. For simplicity the creep effect is ignored without compromising the main objective of this study. Cyclic loading under pure shear and uniaxial conditions is modeled. It is found that both the fine and coarse structures exhibit essentially the same macroscopic stress-strain response. The coarse structure, however, shows a greater maximum effective plastic strain on a local scale throughout the deformation. The numerical result implies that, in a solder joint, a locally coarsened region may not be mechanically weaker than its surrounding, but it is subject to early damage initiation due to accumulated plasticity. Other implications regarding solder alloy failure and micromechanical modeling of two-phase materials are discussed.

  5. Structural and evolutionary divergence of cyclic nucleotide binding domains in eukaryotic pathogens: Implications for drug design☆

    PubMed Central

    Mohanty, Smita; Kennedy, Eileen J.; Herberg, Friedrich W.; Hui, Raymond; Taylor, Susan S.; Langsley, Gordon; Kannan, Natarajan

    2015-01-01

    Many cellular functions in eukaryotic pathogens are mediated by the cyclic nucleotide binding (CNB) domain, which senses second messengers such as cyclic AMP and cyclic GMP. Although CNB domain-containing proteins have been identified in many pathogenic organisms, an incomplete understanding of how CNB domains in pathogens differ from other eukaryotic hosts has hindered the development of selective inhibitors for CNB domains associated with infectious diseases. Here, we identify and classify CNB domain-containing proteins in eukaryotic genomes to understand the evolutionary basis for CNB domain functional divergence in pathogens. We identify 359 CNB domain-containing proteins in 31 pathogenic organisms and classify them into distinct subfamilies based on sequence similarity within the CNB domain as well as functional domains associated with the CNB domain. Our study reveals novel subfamilies with pathogen-specific variations in the phosphate-binding cassette. Analyzing these variations in light of existing structural and functional data provides new insights into ligand specificity and promiscuity and clues for drug design. This article is part of a Special Issue entitled: Inhibitors of Protein Kinases. PMID:25847873

  6. Structural and evolutionary divergence of cyclic nucleotide binding domains in eukaryotic pathogens: Implications for drug design.

    PubMed

    Mohanty, Smita; Kennedy, Eileen J; Herberg, Friedrich W; Hui, Raymond; Taylor, Susan S; Langsley, Gordon; Kannan, Natarajan

    2015-10-01

    Many cellular functions in eukaryotic pathogens are mediated by the cyclic nucleotide binding (CNB) domain, which senses second messengers such as cyclic AMP and cyclic GMP. Although CNB domain-containing proteins have been identified in many pathogenic organisms, an incomplete understanding of how CNB domains in pathogens differ from other eukaryotic hosts has hindered the development of selective inhibitors for CNB domains associated with infectious diseases. Here, we identify and classify CNB domain-containing proteins in eukaryotic genomes to understand the evolutionary basis for CNB domain functional divergence in pathogens. We identify 359 CNB domain-containing proteins in 31 pathogenic organisms and classify them into distinct subfamilies based on sequence similarity within the CNB domain as well as functional domains associated with the CNB domain. Our study reveals novel subfamilies with pathogen-specific variations in the phosphate-binding cassette. Analyzing these variations in light of existing structural and functional data provides new insights into ligand specificity and promiscuity and clues for drug design. This article is part of a Special Issue entitled: Inhibitors of Protein Kinases. Copyright © 2015. Published by Elsevier B.V.

  7. Quantitative structure-reactivity relationships of hydroxyl radical rate constants for linear and cyclic volatile methylsiloxanes.

    PubMed

    Kim, Jaeshin; Xu, Shihe

    2017-07-18

    An accurate understanding of the fate of volatile methylsiloxanes (VMS) in air is crucial for determining their persistence and concentrations in the environment. Although oxidation by atmospheric hydroxyl radicals (•OH) is considered as a major degradation mechanism for airborne VMS, the existing bimolecular rate constants with •OH measured and modeled for any given VMS compound varied greatly, depending on the approaches used to generate the data. The objectives of the present study were to measure •OH reaction rate constants for 4 cyclic and 4 linear VMS based on a relative rate method using a newly designed atmospheric chamber and to establish structure-reactivity relationships for the kinetics. In the past, the reaction rate constants for VMS were generally recognized to increase with the number of the methyl groups per molecule, the only differential factor in the existing models. However, the new measurements indicated that molecular structure should also be considered in the prediction of the reaction rates. Better empirical models were developed by simple and multiple linear regressions of the measured values from the present study and the literature. A high correlation existed for the reaction rates with the number of the methyl group attached at 2 distinct siloxane structures (i.e., linear and cyclic VMS). Even better correlations were obtained with one or 2 molecular descriptors that are directly related to the size of VMS, which, in turn, not only depend on the number of methyl groups, but the linear/cyclic structures as well for permethylsiloxanes. Environ Toxicol Chem 2017;9999:1-6. © 2017 SETAC. © 2017 SETAC.

  8. Structural Studies of Pyrrole-Benzene Complexes by Chirped-Pulse Rotational Spectroscopy

    NASA Astrophysics Data System (ADS)

    Lobsiger, Simon; Perez, Cristobal; Zaleski, Daniel P.; Seifert, Nathan A.; Pate, Brooks H.; Pfaffen, Chantal; Trachsel, Maria A.; Leutwyler, Samuel

    2013-06-01

    Non-covalent intermolecular interactions are important in structural biology. The N-H \\cdots π hydrogen bond between amino acid side chains is an important structural determinant and highly affects the secondary structure of proteins. The pyrrole-benzene complex can be viewed as a model system for studying these fundamental interactions. Previous IR and UV spectroscopic studies of the pyrrole-benzene complex by Dauster et al. support a T-shaped structure with an N-H \\cdots π hydrogen bond to the benzene ring. In order to obtain accurate structural information we have investigated the broadband rotational spectrum of the supersonic-jet cooled complexes of pyrrole with benzene and benzene-d_{1} in the 2-18 GHz frequency range. In addition to the hetero dimer we have also observed the two cyclic mixed trimers (pyrrole)_{2}-benzene and pyrrole-(benzene)_{2}. I. Dauster, C. A. Rice, P. Zielke, and M. A. Suhm Phys. Chem. Chem. Phys. {10}, 2827 (2008) C. Pfaffen, D. Infanger, P. Ottiger, H. M. Frey, and S. Leutwyler Phys. Chem. Chem. Phys. {13}, 14110 (2011)

  9. Large Molecule Structures by Broadband Fourier Transform Molecular Rotational Spectroscopy

    NASA Astrophysics Data System (ADS)

    Evangelisti, Luca; Seifert, Nathan A.; Spada, Lorenzo; Pate, Brooks

    2016-06-01

    Fourier transform molecular rotational resonance spectroscopy (FT-MRR) using pulsed jet molecular beam sources is a high-resolution spectroscopy technique that can be used for chiral analysis of molecules with multiple chiral centers. The sensitivity of the molecular rotational spectrum pattern to small changes in the three dimensional structure makes it possible to identify diastereomers without prior chemical separation. For larger molecules, there is the additional challenge that different conformations of each diastereomer may be present and these need to be differentiated from the diastereomers in the spectral analysis. Broadband rotational spectra of several larger molecules have been measured using a chirped-pulse FT-MRR spectrometer. Measurements of nootkatone (C15H22O), cedrol (C15H26O), ambroxide (C16H28O) and sclareolide (C16H26O2) are presented. These spectra are measured with high sensitivity (signal-to-noise ratio near 1,000:1) and permit structure determination of the most populated isomers using isotopic analysis of the 13C and 18O isotopologues in natural abundance. The accuracy of quantum chemistry calculations to identify diastereomers and conformers and to predict the dipole moment properties needed for three wave mixing measurements is examined.

  10. Thermo-mechanical cyclic testing of carbon-carbon primary structure for an SSTO vehicle

    NASA Astrophysics Data System (ADS)

    Croop, Harold C.; Leger, Kenneth B.; Lowndes, Holland B.; Hahn, Steven E.; Barthel, Chris A.

    1999-01-01

    An advanced carbon-carbon structural component is being experimentally evaluated for use as primary load carrying structure for future single-stage-to-orbit (SSTO) vehicles. The component is a wing torque box section featuring an advanced, three-spar design. This design features 3D-woven, angle-interlock skins, 3D integrally woven spar webs and caps, oxidation inhibited matrix, chemical vapor deposited (CVD) oxidation protection coating, and ceramic matrix composite fasteners. The box spar caps are nested into the skins which, when processed together through the carbon-carbon processing cycle, resulted in monolithic box halves. The box half sections were then joined at the spar web intersections using ceramic matrix composite fasteners. This method of fabrication eliminated fasteners through both the upper and lower skins. Development of the carbon-carbon wing box structure was accomplished in a four phase design and fabrication effort, conducted by Boeing, Information, Space and Defense Systems, Seattle, WA, under contract to the Air Force Research Laboratory (AFRL). The box is now set up for testing and will soon begin cyclic loads testing in the AFRL Structural Test Facility at Wright-Patterson Air Force Base (WPAFB), OH. This paper discusses the latest test setup accomplishments and the results of the pre-cyclic loads testing performed to date.

  11. Crystal structure of human insulin-regulated aminopeptidase with specificity for cyclic peptides

    PubMed Central

    Hermans, Stefan J; Ascher, David B; Hancock, Nancy C; Holien, Jessica K; Michell, Belinda J; Yeen Chai, Siew; Morton, Craig J; Parker, Michael W

    2015-01-01

    Insulin-regulated aminopeptidase (IRAP or oxytocinase) is a membrane-bound zinc-metallopeptidase that cleaves neuroactive peptides in the brain and produces memory enhancing effects when inhibited. We have determined the crystal structure of human IRAP revealing a closed, four domain arrangement with a large, mostly buried cavity abutting the active site. The structure reveals that the GAMEN exopeptidase loop adopts a very different conformation from other aminopeptidases, thus explaining IRAP's unique specificity for cyclic peptides such as oxytocin and vasopressin. Computational docking of a series of IRAP-specific cognitive enhancers into the crystal structure provides a molecular basis for their structure–activity relationships and demonstrates that the structure will be a powerful tool in the development of new classes of cognitive enhancers for treating a variety of memory disorders such as Alzheimer's disease. PMID:25408552

  12. Crystal structure of cyclic nucleotide-binding-like protein from Brucella abortus.

    PubMed

    He, Zheng; Gao, Yuan; Dong, Jing; Ke, Yuehua; Li, Xuemei; Chen, Zeliang; Zhang, Xuejun C

    2015-12-25

    The cyclic nucleotide-binding (CNB)-like protein (CNB-L) from Brucella abortus shares sequence homology with CNB domain-containing proteins. We determined the crystal structure of CNB-L at 2.0 Å resolution in the absence of its C-terminal helix and nucleotide. The 3D structure of CNB-L is in a two-fold symmetric form. Each protomer shows high structure similarity to that of cGMP-binding domain-containing proteins, and likely mimics their nucleotide-free conformation. A key residue, Glu17, mediates the dimerization and prevents binding of cNMP to the canonical ligand-pocket. The structurally observed dimer of CNB-L is stable in solution, and thus is likely to be biologically relevant.

  13. POMM: design of rotating mechanism and hexapod structure

    NASA Astrophysics Data System (ADS)

    Côté, Patrice; Leclerc, Mélanie; Demers, Mathieu; Bastien, Pierre; Hernandez, Olivier

    2014-08-01

    The new high precision polarimeter for the "Observatoire du Mont Mégantic" (POMM) is an instrument designed to observe exoplanets and other targets in the visible and near infrared wavebands. The requirements to achieve these observation goals are posing unusual challenges to structural and mechanical designers. In this paper, the detailed design, analysis and laboratory results of the key mechanical structure and sub-systems are presented. First, to study extremely low polarization, the birefringence effect due to stresses in the optical elements must be kept to the lowest possible values. The double-wedge Wollaston custom prism assembly that splits the incoming optical beam is made of bonded α-BBO to N-BK-7 glass lenses. Because of the large mismatch of coefficients of thermal expansion and temperatures as low as -40°C that can be encountered at Mont-Mégantic observatory, a finite element analysis (FEA) model is developed to find the best adhesive system to minimize stresses. Another critical aspect discussed in details is the implementation of the cascaded rotating elements and the twin rotating stages. Special attention is given to the drive mechanism and encoding technology. The objective was to reach high absolute positional accuracy in rotation without any mechanical backlash. As for many other instruments, mass, size and dimensional stability are important critera for the supporting structure. For a cantilevered device, such as POMM, a static hexapod is an attractive solution because of the high stiffness to weight ratio. However, the mechanical analysis revealed that the specific geometry of the dual channel optical layout also added an off-axis counterbalancing problem. To reach an X-Y displacement error on the detector smaller than 35μm for 0-45° zenith angle, further structural optimization was done using FEA. An imaging camera was placed at the detector plane during assembly to measure the actual optical beam shift under varying gravitational

  14. MAGNETIC STRUCTURE OF RAPIDLY ROTATING FK COMAE-TYPE CORONAE

    SciTech Connect

    Cohen, O.; Drake, J. J.; Kashyap, V. L.; Korhonen, H.; Elstner, D.; Gombosi, T. I.

    2010-08-10

    We present a three-dimensional simulation of the corona of an FK Com-type rapidly rotating G giant using a magnetohydrodynamic model that was originally developed for the solar corona in order to capture the more realistic, non-potential coronal structure. We drive the simulation with surface maps for the radial magnetic field obtained from a stellar dynamo model of the FK Com system. This enables us to obtain the coronal structure for different field topologies representing different periods of time. We find that the corona of such an FK Com-like star, including the large-scale coronal loops, is dominated by a strong toroidal component of the magnetic field. This is a result of part of the field being dragged by the radial outflow, while the other part remains attached to the rapidly rotating stellar surface. This tangling of the magnetic field, in addition to a reduction in the radial flow component, leads to a flattening of the gas density profile with distance in the inner part of the corona. The three-dimensional simulation provides a global view of the coronal structure. Some aspects of the results, such as the toroidal wrapping of the magnetic field, should also be applicable to coronae on fast rotators in general, which our study shows can be considerably different from the well-studied and well-observed solar corona. Studying the global structure of such coronae should also lead to a better understanding of their related stellar processes, such as flares and coronal mass ejections, and in particular should lead to an improved understanding of mass and angular momentum loss from such systems.

  15. Structural, biochemical, and functional characterization of the cyclic nucleotide binding homology domain from the mouse EAG1 potassium channel.

    PubMed

    Marques-Carvalho, Maria J; Sahoo, Nirakar; Muskett, Frederick W; Vieira-Pires, Ricardo S; Gabant, Guillaume; Cadene, Martine; Schönherr, Roland; Morais-Cabral, João H

    2012-10-12

    KCNH channels are voltage-gated potassium channels with important physiological functions. In these channels, a C-terminal cytoplasmic region, known as the cyclic nucleotide binding homology (CNB-homology) domain displays strong sequence similarity to cyclic nucleotide binding (CNB) domains. However, the isolated domain does not bind cyclic nucleotides. Here, we report the X-ray structure of the CNB-homology domain from the mouse EAG1 channel. Through comparison with the recently determined structure of the CNB-homology domain from the zebrafish ELK (eag-like K(+)) channel and the CNB domains from the MlotiK1 and HCN (hyperpolarization-activated cyclic nucleotide-gated) potassium channels, we establish the structural features of CNB-homology domains that explain the low affinity for cyclic nucleotides. Our structure establishes that the "self-liganded" conformation, where two residues of the C-terminus of the domain are bound in an equivalent position to cyclic nucleotides in CNB domains, is a conserved feature of CNB-homology domains. Importantly, we provide biochemical evidence that suggests that there is also an unliganded conformation where the C-terminus of the domain peels away from its bound position. A functional characterization of this unliganded conformation reveals a role of the CNB-homology domain in channel gating. Copyright © 2012 Elsevier Ltd. All rights reserved.

  16. Structural integrity and failure mechanisms of a smart piezoelectric actuator under a cyclic bending mode

    NASA Astrophysics Data System (ADS)

    Woo, Sung-Choong; Goo, Nam Seo

    2008-08-01

    Information on the onset and evolution of damage within materials is essential for guaranteeing the integrity of actuator systems. The authors have evaluated the structural integrity and the failure mechanisms of smart composite actuators with a PZT ceramic plate under electric cyclic loading. For this, two kinds of actuators, actuator 1 and actuator 2, were manufactured. Prior to the main testing, performance testing was performed on the actuators to determine their resonant frequencies. Electric cyclic tests were conducted up to twenty million cycles. An acoustic emission technique was used for monitoring the damage evolution in real time. We observed the extent of the damage after testing using scanning electron microscopy and reflected optical microscopy to support characteristics in the acoustic emission behavior that corresponded to specific types of damage mechanisms. It was shown that the initial damage mechanism of the smart composite actuator under electric cyclic loading originated from the transgranular micro-fatigue damage in the PZT ceramic layer. With increasing cycles, a local intergranular crack initiated and developed onto the surface of the PZT ceramic layer or propagated into the internal layer. Finally, short-circuiting led to the electric breakdown of the actuator. These results were different depending on the drive frequencies and the configuration of the actuators. Moreover, we differentiated between the aforementioned damage mechanisms via AE signal pattern analyses based on the primary frequency and the waveform. From our results, we conclude that the drive frequency and the existence of a protecting layer are dominant factors in the structural integrity of the smart composite actuator.

  17. Stellar Orbital Structures in Slowly Rotating Bar Models

    NASA Astrophysics Data System (ADS)

    Chaves-Velasquez, L.; Puerari, I.; Patsis, P. A.

    2017-07-01

    We investigate the regular and chaotic nature of stellar orbits in a galactic potential consisting of a disk, a halo, and a slowly rotating bar. The structural parameters of these models come from an N-Body simulation. We focus our study in four snapshots of the simulation. We treat each snapshot as a a time independent model. We have build characteristic curves and we found that in all cases X1- and X2-like orbits share the same characteristic curve as in Tsigaridi & Patsis (2015). We have implemented the GALI2 index in our calculations and we integrated for 10 Gyr in order to distinguish regions of order, chaos and stickiness.

  18. First Observation of Rotational Structures in {sup 168}Re

    DOE PAGES

    Hartley, D. J.; Janssens, R. V. F.; Riedinger, L. L.; ...

    2016-11-30

    First rotational sequences have been assigned to the odd-odd nucleus 168Re. Coincidence relationships of these structures with rhenium x rays confirm the isotopic assignment, while arguments based on the γ-ray multiplicity (K-fold) distributions observed with the new bands lead to the mass assignment. Configurations for the two bands were determined through analysis of the rotational alignments of the structures and a comparison of the experimental B(M1)/B(E2) ratios with theory. Tentative spin assignments are proposed for the πh11/2νi13/2 band, based on energy level systematics for other known sequences in neighboring odd-odd rhenium nuclei, as well as on systematics seen for themore » signature inversion feature that is well known in this region. The spin assignment for the πh11/2ν(h9/2/f7/2) structure provides additional validation of the proposed spins and configurations for isomers in the 176Au → 172Ir → 168Re α-decay chain.« less

  19. First observation of rotational structures in Re168

    DOE PAGES

    Hartley, D. J.; Janssens, R. V. F.; Riedinger, L. L.; ...

    2016-11-30

    We assigned first rotational sequences to the odd-odd nucleus 168Re. Coincidence relationships of these structures with rhenium x rays confirm the isotopic assignment, while arguments based on the γ-ray multiplicity (K-fold) distributions observed with the new bands lead to the mass assignment. Configurations for the two bands were determined through analysis of the rotational alignments of the structures and a comparison of the experimental B(M1)/B(E2) ratios with theory. Tentative spin assignments are proposed for the πh11/2νi13/2 band, based on energy level systematics for other known sequences in neighboring odd-odd rhenium nuclei, as well as on systematics seen for the signaturemore » inversion feature that is well known in this region. Furthermore, the spin assignment for the πh11/2ν(h9/2/f7/2) structure provides additional validation of the proposed spins and configurations for isomers in the 176Au → 172Ir → 168Re α-decay chain.« less

  20. First observation of rotational structures in 168Re

    NASA Astrophysics Data System (ADS)

    Hartley, D. J.; Janssens, R. V. F.; Riedinger, L. L.; Riley, M. A.; Wang, X.; Miller, S. L.; Ayangeakaa, A. D.; Bertone, P. F.; Carpenter, M. P.; Chiara, C. J.; Chowdhury, P.; Garg, U.; Gürdal, G.; Hota, S. S.; Kondev, F. G.; Lauritsen, T.; Ma, W. C.; Matta, J.; McCutchan, E. A.; Mukhopadhyay, S.; Pedicini, E. E.; Vanhoy, J. R.; Zhu, S.

    2016-11-01

    The first rotational sequences have been assigned to the odd-odd nucleus 168Re. Coincidence relationships of these structures with rhenium x rays confirm the isotopic assignment, while arguments based on the γ -ray multiplicity (K -fold) distributions observed with the new bands lead to the mass assignment. Configurations for the two bands were determined through analysis of the rotational alignments of the structures and a comparison of the experimental B (M 1 )/B (E 2 ) ratios with theory. Tentative spin assignments are proposed for the π h11 /2ν i13 /2 band, based on energy level systematics for other known sequences in neighboring odd-odd rhenium nuclei, as well as on systematics seen for the signature inversion feature that is well known in this region. The spin assignment for the π h11 /2ν (h9 /2/f7 /2) structure provides additional validation of the proposed spins and configurations for isomers in the 176Au → 172Ir→168Re α -decay chain.

  1. Validation of structural analysis methods using burner liner cyclic rig test data

    NASA Technical Reports Server (NTRS)

    Thompson, R.

    1983-01-01

    The objectives of the hot section technology (HOST) burner liner cyclic rig test program are basically threefold: (1) to assist in developing predictive tools needed to improve design analyses and procedures for the efficient and accurate prediction of burner liner structural response; (2) to calibrate, evaluate and validate these predictive tools by comparing the predicted results with the experimental data generated in the tests; and (3) to evaluate existing as well as advanced temperature and strain measurement instrumentation, both contact and noncontact, in a simulated engine cycle environment. The data generated will include measurements of the thermal environment (metal surface temperatures) as well as structural (strain) and life (fatigue) responses of simulated burner liners and specimens under controlled boundary and operating conditions. These data will be used to calibrate, compare and validate analytical theories, methodologies and design procedures, as well as improvements in them, for predicting liner temperatures, stress-strain responses and cycles to failure. Comparison of predicted results with experimental data will be used to show where the predictive theories, etc. need improvements. In addition, as the predictive tools, as well as the tests, test methods, and data acquisition and reduction techniques, are developed and validated, a proven, integrated analysis/experiment method will be developed to determine the cyclic life of a simulated burner liner.

  2. Rotational Spectrum and Carbon Atom Structure of Dihydroartemisinic Acid

    NASA Astrophysics Data System (ADS)

    Evangelisti, Luca; Seifert, Nathan A.; Spada, Lorenzo; Pate, Brooks

    2016-06-01

    Dihydroartemisinic acid (DHAA, C15H24O2, five chiral centers) is a precursor in proposed low-cost synthetic routes to the antimalarial drug artemisinin. In one reaction process being considered in pharmaceutical production, DHAA is formed from an enantiopure sample of artemisinic acid through hydrogenation of the alkene. This reaction needs to properly set the stereochemistry of the asymmetric carbon for the synthesis to produce artemisinin. A recrystallization process can purify the diastereomer mixture of the hydrogenation reaction if the unwanted epimer is produced in less than 10% abundance. There is a need in the process analytical chemistry to rapidly (less than 1 min) measure the diastereomer excess and current solutions, such a HPLC, lack the needed measurement speed. The rotational spectrum of DHAA has been measured at 300:1 signal-to-noise ratio in a chirped-pulsed Fourier transform microwave spectrometer operating from 2-8 GHz using simple heating of the compound. The 13C isotope analysis provides a carbon atom structure that confirms the diastereomer. This structure is in excellent agreement with quantum chemistry calculations at the B2PLYPD3/ 6-311++G** level of theory. The DHAA spectrum is expected to be fully resolved from the unwanted diastereomer raising the potential for fast diastereomer excess measurement by rotational spectroscopy in the pharmaceutical production process.

  3. Crystal structure of cyclic tris­(ferrocene-1,1′-di­yl)

    PubMed Central

    Shekurov, Ruslan; Miluykov, Vasili; Kataeva, Olga; Tufatullin, Artem; Sinyashin, Oleg

    2014-01-01

    The mol­ecular structure of the trinuclear title compound, [Fe3(C10H8)3] {systematic name: tris­[μ-(η5:η5)-1,1′-bi­cyclo­penta­dien­yl]tri­iron(II)}, consists of three ferrocene subunits (each with an eclipsed conformation) that are condensed via C—C bonds of the fulvalene moieties into a cyclic trimer. The angles between the planes of the cyclo­penta­dienyl (Cp) rings within the three fulvalene moieties are 76.1 (3), 80.9 (3) and 81.7 (3)°. In the crystal, C—H⋯π inter­actions between neighbouring mol­ecules lead to the cohesion of the structure. PMID:25309179

  4. Crystal structure of cyclic tris-(ferrocene-1,1'-di-yl).

    PubMed

    Shekurov, Ruslan; Miluykov, Vasili; Kataeva, Olga; Tufatullin, Artem; Sinyashin, Oleg

    2014-09-01

    The mol-ecular structure of the trinuclear title compound, [Fe3(C10H8)3] {systematic name: tris-[μ-(η(5):η(5))-1,1'-bi-cyclo-penta-dien-yl]tri-iron(II)}, consists of three ferrocene subunits (each with an eclipsed conformation) that are condensed via C-C bonds of the fulvalene moieties into a cyclic trimer. The angles between the planes of the cyclo-penta-dienyl (Cp) rings within the three fulvalene moieties are 76.1 (3), 80.9 (3) and 81.7 (3)°. In the crystal, C-H⋯π inter-actions between neighbouring mol-ecules lead to the cohesion of the structure.

  5. Cyclic Steroid Glycosides from the Starfish Echinaster luzonicus: Structures and Immunomodulatory Activities.

    PubMed

    Kicha, Alla A; Kalinovsky, Anatoly I; Malyarenko, Timofey V; Ivanchina, Natalia V; Dmitrenok, Pavel S; Menchinskaya, Ekaterina S; Yurchenko, Ekaterina A; Pislyagin, Evgeny A; Aminin, Dmitry L; Huong, Trinh T T; Long, Pham Quoc; Stonik, Valentin A

    2015-06-26

    Five new steroid glycosides, luzonicosides B-E (2-5), belonging to a rare structure group of marine glycosides, containing carbohydrate moieties incorporated into a macrocycle, and a related open carbohydrate chain steroid glycoside, luzonicoside F (6), were isolated from the starfish Echinaster luzonicus along with the previously known cyclic steroid glycoside luzonicoside A (1). The structures of compounds 2-6 were established by extensive NMR and ESIMS techniques as well as chemical transformations. Luzonicoside A (1) at concentrations of 0.01-0.1 μM was shown to be potent in lysosomal activity stimulation, intracellular ROS level elevation, and NO synthesis up-regulation in RAW 264.7 murine macrophages. Luzonicoside D (4) was less active in these biotests.

  6. Microscopic structure and dynamics of LiBF4 solutions in cyclic and linear carbonates.

    PubMed

    Postupna, O O; Kolesnik, Y V; Kalugin, O N; Prezhdo, O V

    2011-12-15

    Motivated by development of lithium-ion batteries, we study the structure and dynamics of LiBF(4) in pure and mixed solvents with various salt concentrations. For this purpose, we have developed force field models for ethylene carbonate, propylene carbonate, dimethyl carbonate, and dimethoxyethane. We find that Li(+) is preferentially solvated by the cyclic and more polar component of the mixtures, as the electrostatic interaction overcomes possible steric hindrances. The cation coordination number decreases from 6 to 5 with increasing salt concentration due to formation of ion-pairs. The uniform decline of the diffusion coefficients of the two ions is disrupted at mixture compositions that perturb the ion-pair interaction. We show that the Stokes' model of diffusion can be applied to the very small Li(+) ion, provided that the size of the first solvation shell is properly taken into consideration. The strong coordination of the ions by the polar, cyclic components of the solvent mixtures established in our simulations suggests that the less polar linear component can be optimized in order to reduce electrolyte viscosity and to achieve high electrical conductivity.

  7. Femtosecond-laser fabrication of cyclic structures in the bulk of transparent dielectrics

    SciTech Connect

    Vartapetov, S K; Ganin, D V; Lapshin, K E; Obidin, A Z

    2015-08-31

    We report the results of the experiments on developing precision micromachining technology, obtained under the conditions of focusing the pulses of a femtosecond (FS) laser into the volume of a transparent material, which is important, particularly, in the processing of biomaterials in ophthalmology. The implementation conditions and some characteristic features of the special regime of micromachining are determined, when at a definite relation between the sample scanning velocity and the repetition rate of FS pulses the region, destroyed by the laser radiation, is shifted along the optical axis towards the objective and back, forming cyclic patterns inside the sample. It is supposed that the main causes of the damage region shift are the induced modification of the refractive index and the reduction of the damage threshold due to the change in the material density and structure in the microscopic domain, adjacent to the boundary of the cavity produced by the previous pulse. The results of the performed study with the above regime taken into account were used in the technology of precision cutting of crystals, glasses and polymers. The best quality of the cut surface is achieved under the conditions, eliminating the appearance of the cyclic regime. In the samples of polycarbonate, polymethyl methacrylate and fused silica the cylindrical cavities were obtained with the aspect ratio higher than 200, directed along the laser beam, and microcapillaries with the diameter 1 – 2 μm in the direction, perpendicular to this beam. (interaction of laser radiation with matter)

  8. Femtosecond-laser fabrication of cyclic structures in the bulk of transparent dielectrics

    NASA Astrophysics Data System (ADS)

    Vartapetov, S. K.; Ganin, D. V.; Lapshin, K. E.; Obidin, A. Z.

    2015-08-01

    We report the results of the experiments on developing precision micromachining technology, obtained under the conditions of focusing the pulses of a femtosecond (FS) laser into the volume of a transparent material, which is important, particularly, in the processing of biomaterials in ophthalmology. The implementation conditions and some characteristic features of the special regime of micromachining are determined, when at a definite relation between the sample scanning velocity and the repetition rate of FS pulses the region, destroyed by the laser radiation, is shifted along the optical axis towards the objective and back, forming cyclic patterns inside the sample. It is supposed that the main causes of the damage region shift are the induced modification of the refractive index and the reduction of the damage threshold due to the change in the material density and structure in the microscopic domain, adjacent to the boundary of the cavity produced by the previous pulse. The results of the performed study with the above regime taken into account were used in the technology of precision cutting of crystals, glasses and polymers. The best quality of the cut surface is achieved under the conditions, eliminating the appearance of the cyclic regime. In the samples of polycarbonate, polymethyl methacrylate and fused silica the cylindrical cavities were obtained with the aspect ratio higher than 200, directed along the laser beam, and microcapillaries with the diameter 1 - 2 μm in the direction, perpendicular to this beam.

  9. Contribution of cyclic parthenogenesis and colonization history to population structure in Daphnia.

    PubMed

    Thielsch, Anne; Brede, Nora; Petrusek, Adam; de Meester, Luc; Schwenk, Klaus

    2009-04-01

    Cyclic parthenogenesis, the alternation of parthenogenetic and sexual reproduction, can lead to a wide scope of population structures, ranging from almost monoclonal to genetically highly diverse populations. In addition, sexual reproduction in aquatic cyclic parthenogens is associated with the production of dormant stages, which both enhance potential gene flow among populations as well as impact local evolutionary rates through the formation of dormant egg banks. Members of the cladoceran genus Daphnia are widely distributed key organisms in freshwater habitats, which mostly exhibit this reproduction mode. We assessed patterns of genetic variation within and among populations in the eurytopic and morphologically variable species Daphnia longispina, using data from both nuclear (13 microsatellite loci) and mitochondrial (partial sequencing of the 12S rRNA gene) markers from a set of populations sampled across Europe. Most populations were characterized by very high clonal diversity, reflecting an important impact of sexual reproduction and low levels of clonal selection. Among-population genetic differentiation was very high for both nuclear and mitochondrial markers, and no strong pattern of isolation by distance was observed. We also did not observe any substantial genetic differentiation among traditionally recognized morphotypes of D. longispina. Our findings of high levels of within-population genetic variation combined with high among-population genetic differentiation are in line with predictions of the monopolization hypothesis, which suggests that in species with rapid population growth and potential for local adaptation, strong priority effects due to monopolization of resources lead to reduced levels of gene flow.

  10. The Factor Structure for Mental Rotations of Three-Dimensional Structures Represented in Diagrams.

    ERIC Educational Resources Information Center

    Seddon, G. M.; And Others

    1985-01-01

    Determined the factor structure of tasks which require students to visualize how diagrams should be drawn to represent effects of rotating three-dimensional structures about the three Cartesian axes. Results obtained from 149 English and 231 Singapore students show that visualization about X-, Y-, and Z-axes are factorially distinct. (DH)

  11. Carbon dioxide in an ionic liquid: Structural and rotational dynamics

    NASA Astrophysics Data System (ADS)

    Giammanco, Chiara H.; Kramer, Patrick L.; Yamada, Steven A.; Nishida, Jun; Tamimi, Amr; Fayer, Michael D.

    2016-03-01

    Ionic liquids (ILs), which have widely tunable structural motifs and intermolecular interactions with solutes, have been proposed as possible carbon capture media. To inform the choice of an optimal ionic liquid system, it can be useful to understand the details of dynamics and interactions on fundamental time scales (femtoseconds to picoseconds) of dissolved gases, particularly carbon dioxide (CO2), within the complex solvation structures present in these uniquely organized materials. The rotational and local structural fluctuation dynamics of CO2 in the room temperature ionic liquid 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide (EmimNTf2) were investigated by using ultrafast infrared spectroscopy to interrogate the CO2 asymmetric stretch. Polarization-selective pump probe measurements yielded the orientational correlation function of the CO2 vibrational transition dipole. It was found that reorientation of the carbon dioxide occurs on 3 time scales: 0.91 ± 0.03, 8.3 ± 0.1, 54 ± 1 ps. The initial two are attributed to restricted wobbling motions originating from a gating of CO2 motions by the IL cations and anions. The final (slowest) decay corresponds to complete orientational randomization. Two-dimensional infrared vibrational echo (2D IR) spectroscopy provided information on structural rearrangements, which cause spectral diffusion, through the time dependence of the 2D line shape. Analysis of the time-dependent 2D IR spectra yields the frequency-frequency correlation function (FFCF). Polarization-selective 2D IR experiments conducted on the CO2 asymmetric stretch in the parallel- and perpendicular-pumped geometries yield significantly different FFCFs due to a phenomenon known as reorientation-induced spectral diffusion (RISD), revealing strong vector interactions with the liquid structures that evolve slowly on the (independently measured) rotation time scales. To separate the RISD contribution to the FFCF from the structural spectral

  12. Anisotropic structure of homogeneous turbulence subjected to uniform rotation

    NASA Technical Reports Server (NTRS)

    Cambon, C.; Mansour, N. N.; Squires, K. D.

    1994-01-01

    Large-eddy simulation results are used to investigate the development of anisotropies and the possible transition towards a quasi two-dimensional state in rotating turbulence at high Reynolds number. The present study demonstrates the existence of two transitions that are identified by two Rossby numbers. The first transition marks the onset of anisotropic effects and corresponds to a macro Rossby number Ro(sup L) (based on a longitudinal integral length scale) near unity. A second transition can be defined in terms of a lower bound of micro-Rossby number Ro(sup w) also near unity (defined in this work as the ratio of the rms fluctuating vorticity to background vorticity) and corresponds to a continued development of anisotropy but with an increasing emergence of those indicators based on the pure two-dimensional component of the flow, e.g., integral length scales measured along the rotation axis. Investigation of the vorticity structure shows that the second transition is also characterized by an increasing tendency for alignment between the fluctuating vorticity vector and the basic angular velocity vector with a preference for corotative vorticity.

  13. Anisotropic Structure of Rotating Homogeneous Turbulence at High Reynolds Numbers

    NASA Technical Reports Server (NTRS)

    Cambon, Claude; Mansour, Nagi N.; Squires, Kyle D.; Rai, Man Mohan (Technical Monitor)

    1995-01-01

    Large eddy simulation is used to investigate the development of anisotropies and the evolution towards a quasi two-dimensional state in rotating homogeneous turbulence at high Reynolds number. The present study demonstrates the existence of two transitions in the development of anisotropy. The first transition marks the onset of anisotropy and occurs when a macro-Rossby number (based on a longitudinal integral lengthscale) has decreased to near unity while the second transition occurs when a micro-Rossby number (defined in this work as the ratio of the rms fluctuating vorticity to background vorticity) has decreased to unity. The anisotropy marked by the first transition corresponds to a reduction in dimensionality while the second transition corresponds to a polarization of the flow, i.e., relative dominance of the velocity components in the plane normal to the rotation axis. Polarization is reflected by emergence of anisotropy measures based on the two-dimensional component of the turbulence. Investigation of the vorticity structure shows that the second transition is also characterized by an increasing tendency for alignment between the fluctuating vorticity vector and the background angular velocity vector with a preference for corrotative vorticity.

  14. Rotation of spinal curvatures of patients with structural scoliosis.

    PubMed

    Jaja, B N R; Didia, B C; Ekere, A U

    2008-04-01

    Scoliosis has obscure aetiopathogenesis and is underreported in our environment. To examine the pattern, magnitude, direction and extent of rotation of 42 structural curves in scoliotic patients. Plain radiographs of the spine in patients with scoliotic deformities were randomly selected from the film libraries of four Nigerian tertiary institutions.These were then assessed radiologically for the indices above, including the use of Cobbs method and the pedicle technique of Moe. In all, 14 thoracic and 28 thoracolumbar curves were evaluated. A double curve was identified in only one patient. Average age (range) of affected males was 31 (3-78) years and for females (n=25), it was 19.4 (3-40) years. Mean Cobb angle was 23.6 degrees (10 degrees-70 degrees) in males and 40.1 degrees (10 degrees-89 degrees) in females. In 29 (69%) of curves, angle magnitude was d" 30 degrees. Direction of spinal curvature was right convexity in 33 (78.6%) of evaluated curves while most curves 35 (84.4%) exhibited +1 vertebral rotation. Females present earlier than the males with a higher Cobb angles. Progression of curves appears to be a higher challenge in females. There is need for scoliosis surveillance programme for early diagnosis.

  15. Anisotropic Structure of Rotating Homogeneous Turbulence at High Reynolds Numbers

    NASA Technical Reports Server (NTRS)

    Cambon, Claude; Mansour, Nagi N.; Squires, Kyle D.; Rai, Man Mohan (Technical Monitor)

    1995-01-01

    Large eddy simulation is used to investigate the development of anisotropies and the evolution towards a quasi two-dimensional state in rotating homogeneous turbulence at high Reynolds number. The present study demonstrates the existence of two transitions in the development of anisotropy. The first transition marks the onset of anisotropy and occurs when a macro-Rossby number (based on a longitudinal integral lengthscale) has decreased to near unity while the second transition occurs when a micro-Rossby number (defined in this work as the ratio of the rms fluctuating vorticity to background vorticity) has decreased to unity. The anisotropy marked by the first transition corresponds to a reduction in dimensionality while the second transition corresponds to a polarization of the flow, i.e., relative dominance of the velocity components in the plane normal to the rotation axis. Polarization is reflected by emergence of anisotropy measures based on the two-dimensional component of the turbulence. Investigation of the vorticity structure shows that the second transition is also characterized by an increasing tendency for alignment between the fluctuating vorticity vector and the background angular velocity vector with a preference for corrotative vorticity.

  16. Comprehensive structural characterization of the cyclic disulphide-bridged nonapeptides, Arg- and Lys-conopressins.

    PubMed

    Janzsó, Gábor; Rákhely, Gábor; Leitgeb, Balázs

    2009-01-01

    Arg-conopressin-S and Lys-conopressin-G are cyclic disulphide-bridged nonapeptides isolated from the venom of cone snails. We performed a comprehensive conformational analysis for the cis and trans isomers of these conopeptides, in order to identify their characteristic structural and conformational features. In the course of our theoretical study, the Phi-Psi and chi(1) conformational spaces were explored in detail and the conformational distributions were compared to each other. For both cis and trans isomers of conopressins, the characteristic secondary structural elements and intramolecular H-bonds were identified. Our results pointed out that various turn structures stabilized by typical intramolecular H-bonds could be observed in the conformers of these conopeptides. Comparing the different conformational features of the cis and trans isomers of conopressins disclosed that several of them could be found for both isomers, however, structural properties characteristic for only the cis or trans isomer were also identified. Altogether, our comprehensive conformational study provided a detailed description of the three-dimensional (3D) structure of both conopressins.

  17. Crystal structure and cyclic hydrogenation property of Pr4MgNi19.

    PubMed

    Iwase, Kenji; Terashita, Naoyoshi; Mori, Kazuhiro; Yokota, Hitoshi; Suzuki, Tetsuya

    2013-12-16

    The hydrogen absorption-desorption property and the crystal structure of Pr4MgNi19 was investigated by pressure-composition isotherm measurement and X-ray diffraction (XRD). Pr4MgNi19 consisted of two phases: 52.9% Ce5Co19-type structure (3R) and 47.0% Gd2Co7-type structure (3R). Sm5Co19-type structure (2H) and Ce2Ni7-type structure (2H) were not observed in the XRD profile. The Mg atoms substituted at the Pr sites in a MgZn2-type cell. The maximum hydrogen capacity reached 1.14 H/M (1.6 mass%) at 2 MPa. The hysteresis factor, Hf = ln(Pabs/Pdes), was 1.50. The cyclic hydrogenation property of Pr4MgNi19 was investigated up to 1000 absorption-desorption cycles. After 250, 500, 750, and 1000 cycles, the retention rates of hydrogen were reduced to 94%, 92%, 91%, and 90%, respectively. These properties were superior to those of Pr2MgNi9 and Pr3MgNi14.

  18. Hydrogen-bonded layered structures in two bis(tert-butyldimethylsilyloxy)-substituted cyclic diol derivatives.

    PubMed

    Foces-Foces, C; López-Rodríguez, M

    2008-12-01

    2,6-Bis(tert-butyldimethylsilyloxy)-9-oxabicyclo[3.3.1]nonane-3,7-diol, C(20)H(42)O(5)Si(2), (I), and 4,8-bis(tert-butyldimethylsilyloxy)-2,6-dioxatricyclo[3.3.1(3,7)]decane-1,3-diol, C(20)H(40)O(6)Si(2), (II), form layered structures that differ in the way the molecules are connected within each layer. The endocyclic O atom common to both structures plays an active role in the hydrogen-bonding network, whereas the second oxygen bridge in (II) does not participate in any interaction. This work reports the first structural analysis of two bis(tert-butyldimethylsilyloxy)-substituted cyclic diol derivatives and provides insight into the influence of small changes in the molecular structure on the supramolecular aggregation. The unbalanced hydrogen-bond acceptor/donor ratio, greater in (II) than in (I), does not result in the inclusion of water molecules in the structure.

  19. Structure of ascidiacyclamide as the ethanol water solvate, a cytotoxic cyclic peptide from Ascidian.

    PubMed

    In, Y; Doi, M; Inoue, M; Ishida, T; Hamada, Y; Shioiri, T

    1994-12-15

    The X-ray crystal structure determination of the C2H5OH.H2O solvate of ascidiacyclamide (C36H52N8O6S2), a cytotoxic cyclic peptide from marine tunicate Ascidian, revealed a C2-symmetric saddle-shaped rectangular conformation of the molecule. The water and ethanol molecules are located on the crystallographic diad axis and are held by hydrogen bonds and van der Waals contacts with the polar ring N atoms and nonpolar D-Val side-chain atoms, respectively. The molecular conformation and the interaction with solvent molecules are nearly the same as those of the compound with C2H5OH.2H2O [Ishida, In, Doi, Inoue, Hamada & Shioiri (1992). Biopolymers, 32, 131-143].

  20. Natriuretic peptides modify Pseudomonas fluorescens cytotoxicity by regulating cyclic nucleotides and modifying LPS structure

    PubMed Central

    Veron, Wilfried; Orange, Nicole; Feuilloley, Marc GJ; Lesouhaitier, Olivier

    2008-01-01

    Background Nervous tissues express various communication molecules including natriuretic peptides, i.e. Brain Natriuretic Peptide (BNP) and C-type Natriuretic Peptide (CNP). These molecules share structural similarities with cyclic antibacterial peptides. CNP and to a lesser extent BNP can modify the cytotoxicity of the opportunistic pathogen Pseudomonas aeruginosa. The psychrotrophic environmental species Pseudomonas fluorescens also binds to and kills neurons and glial cells, cell types that both produce natriuretic peptides. In the present study, we investigated the sensitivity of Pseudomonas fluorescens to natriuretic peptides and evaluated the distribution and variability of putative natriuretic peptide-dependent sensor systems in the Pseudomonas genus. Results Neither BNP nor CNP modified P. fluorescens MF37 growth or cultivability. However, pre-treatment of P. fluorescens MF37 with BNP or CNP provoked a decrease of the apoptotic effect of the bacterium on glial cells and an increase of its necrotic activity. By homology with eukaryotes, where natriuretic peptides act through receptors coupled to cyclases, we observed that cell-permeable stable analogues of cyclic AMP (dbcAMP) and cyclic GMP (8BcGMP) mimicked the effect of BNP and CNP on bacteria. Intra-bacterial concentrations of cAMP and cGMP were measured to study the involvement of bacterial cyclases in the regulation of P. fluorescens cytotoxicity by BNP or CNP. BNP provoked an increase (+49%) of the cAMP concentration in P. fluorescens, and CNP increased the intra-bacterial concentrations of cGMP (+136%). The effect of BNP and CNP on the virulence of P. fluorescens was independent of the potential of the bacteria to bind to glial cells. Conversely, LPS extracted from MF37 pre-treated with dbcAMP showed a higher necrotic activity than the LPS from untreated or 8BcGMP-pre-treated bacteria. Capillary electrophoresis analysis suggests that these different effects of the LPS may be due, at least in part, to

  1. Degradation and COD removal of catechol in wastewater using the catalytic ozonation process combined with the cyclic rotating-bed biological reactor.

    PubMed

    Aghapour, Ali Ahmad; Moussavi, Gholamreza; Yaghmaeian, Kamyar

    2015-07-01

    The effect of ozonation catalyzed with MgO/granular activated carbon (MgO/GAC) composite as a pretreatment process on the performance of cyclic rotating-bed biological reactor (CRBR) for the catechol removal from wastewater has been investigated. CRBR with acclimated biomasses could efficiently remove catechol and its related COD from wastewater at organic loading rate (OLR) of 7.82 kg COD/m(3).d (HRT of 9 h). Then, OLR increased to 15.64 kg COD/m(3).d (HRT of 4.5 h) and CRBR failed. Catalytic ozonation process (COP) used as a pre-treatment and could improve the performance of the failed CRBR. The overall removal efficiency of the combined process attained respective steady states of 91% and 79% for degradation and COD removal of catechol. Therefore, the combined process is more effective in degradation and COD removal of catechol; it is also a viable alternative for upgrading industrial wastewater treatment plant.

  2. Investigating the performance of a novel cyclic rotating-bed biological reactor compared with a sequencing continuous-inflow reactor for biodegradation of catechol in wastewater.

    PubMed

    Aghapour, Ali Ahmad; Moussavi, Gholamreza; Yaghmaeian, Kamyar

    2013-06-01

    The main objective of this study was to investigate the performance of a cyclic rotating-bed biological reactor (CRBR) in comparison to a sequencing continuous-inflow reactor (SCR) for the biodegradation and mineralization of catechol. Results showed that catechol degradation and mineralization in the SCR at the organic loading of 7.82kgCOD/m(3)d and the hydraulic retention time (HRT) of 9h were 28.2% and 10.3%, respectively. Under similar operating conditions to SCR, steady-state performance of CRBR with polyurethane foam (PUF) media for degradation and mineralization of catechol achieved was 98.7% and 97.9%, respectively. In comparison, the CRBR with 2H media attained average steady-state catechol degradation and mineralization of 89.1% and 83.6%, respectively, under similar conditions. Accordingly, the CRBR with PUF media presents a promising process for efficiently treating wastewater containing high concentrations of toxic, inhibitory and resistant compounds at a relatively short HRT. Copyright © 2013 Elsevier Ltd. All rights reserved.

  3. Probing Pulsar Emission on Short Timescales: Rotating Radio Transients, Cyclic Spectroscopy, and Single-Pulse Studies of Millisecond Pulsars

    NASA Astrophysics Data System (ADS)

    Palliyaguru, Nipuni Tharaka

    Rotating radio transients (RRATs) are neutron stars are that characterized by the emission of strong sporadic bursts. We have analysed the long- and short-term time dependence of the pulse arrival times and the pulse detection rates for eight RRAT sources from the Parkes Multi-beam Pulsar Survey (PMPS). We find significant periodicities in the individual pulse arrival times from six RRATs. These periodicities range from ˜30 minutes to 2100 days and from one to 16 independent (i.e. non-harmonically related) periodicities are detected for each RRAT. In addition, we find that pulse emission is a random process on short (hour-long) time scales but that most of the objects exhibit longer term (months-years) non-random behaviour. We find that PSRs J1819--1458 and J1317--5759 emit more doublets (two consecutive pulses) and triplets (three consecutive pulses) than is expected in random pulse distributions. No evidence for such an excess is found for the other RRATs. There are several different models for RRAT emission depending on both extrinsic and intrinsic factors which are consistent with these properties. Light travel time changes due to gravitational waves may be detected within the next decade through precision timing of an array of millisecond pulsars. Removal of frequency-dependent interstellar medium (ISM) delays due to dispersion and scattering is a key issue in the detection process. Current timing algorithms routinely correct pulse times of arrival (TOAs) for time-variable delays due to cold plasma dispersion. However, none of the major pulsar timing groups routinely correct for delays due to scattering from multi-path propagation in the ISM. Scattering introduces a phase change in the signal that results in pulse broadening and arrival time delays. As a step toward a more comprehensive ISM propagation delay correction, we demonstrate through a simulation that we can accurately recover pulse broadening functions (PBFs), such as those that would be introduced

  4. Structural identifiability of cyclic graphical models of biological networks with latent variables.

    PubMed

    Wang, Yulin; Lu, Na; Miao, Hongyu

    2016-06-13

    Graphical models have long been used to describe biological networks for a variety of important tasks such as the determination of key biological parameters, and the structure of graphical model ultimately determines whether such unknown parameters can be unambiguously obtained from experimental observations (i.e., the identifiability problem). Limited by resources or technical capacities, complex biological networks are usually partially observed in experiment, which thus introduces latent variables into the corresponding graphical models. A number of previous studies have tackled the parameter identifiability problem for graphical models such as linear structural equation models (SEMs) with or without latent variables. However, the limited resolution and efficiency of existing approaches necessarily calls for further development of novel structural identifiability analysis algorithms. An efficient structural identifiability analysis algorithm is developed in this study for a broad range of network structures. The proposed method adopts the Wright's path coefficient method to generate identifiability equations in forms of symbolic polynomials, and then converts these symbolic equations to binary matrices (called identifiability matrix). Several matrix operations are introduced for identifiability matrix reduction with system equivalency maintained. Based on the reduced identifiability matrices, the structural identifiability of each parameter is determined. A number of benchmark models are used to verify the validity of the proposed approach. Finally, the network module for influenza A virus replication is employed as a real example to illustrate the application of the proposed approach in practice. The proposed approach can deal with cyclic networks with latent variables. The key advantage is that it intentionally avoids symbolic computation and is thus highly efficient. Also, this method is capable of determining the identifiability of each single parameter and

  5. Natural frequencies of rotating disk-like structures submerged viewed from the stationary frame

    NASA Astrophysics Data System (ADS)

    Presas, Alexandre; Valentin, David; Egusquiza, Eduard; Valero, Carme; Seidel, Ulrich; Weber, Wilhelm

    2016-11-01

    To understand the effect of rotation in the dynamic response of pump-turbine runners, simplified models such as disk-like structures can be used. In previous researches the natural frequencies and mode shapes of rotating disk-like structures submerged and confined have been analysed from the rotating frame. Nevertheless to measure these parameters experimentally from the rotating point of view can be a difficult task, since sensors have to withstand with large forces and dynamic loads. In this paper the dynamic response of rotating disk-like structures is analysed from the stationary frame. For this purpose an experimental test rig has been used. It consists on a disk confined that rotates inside a tank. The disk is excited with a PZT attached on it and the response is measured from both rotating frame (with miniature accelerometers) and from the stationary frame (with a Laser Doppler Vibrometer). In this way the natural frequencies and mode shapes of the rotating structure can be determined from the stationary reference frame. The transmission from the rotating to the stationary frame is compared for the case that the rotating structure rotates in a low density medium (air) and in a high density medium (water).

  6. The Structure of the Cubic Coincident Site Lattice Rotation Group

    SciTech Connect

    Reed, B W; Minich, R W; Rudd, R E; Kumar, M

    2004-01-13

    This work is intended to be a mathematical underpinning for the field of grain boundary engineering and its relatives. The interrelationships within the set of rotations producing coincident site lattices in cubic crystals are examined in detail. Besides combining previously established but widely scattered results into a unified context, the present work details newly developed representations of the group structure in terms of strings of generators (based on quaternionic number theory, and including uniqueness proofs and rules for algebraic manipulation) as well as an easily visualized topological network model. Important results that were previously obscure or not universally understood (e.g. the {Sigma} combination rule governing triple junctions) are clarified in these frameworks. The methods also facilitate several general observations, including the very different natures of twin-limited structures in two and three dimensions, the inadequacy of the {Sigma} combination rule to determine valid quadruple nodes, and a curious link between allowable grain boundary assignments and the four-color map theorem. This kind of understanding is essential to the generation of realistic statistical models of grain boundary networks (particularly in twin-dominated systems) and is especially applicable to the field of grain boundary engineering.

  7. Engineering Skills Formation in Britain: Cyclical and Structural Issues. Towards a National Skills Agenda. Skills Task Force Research Paper 7.

    ERIC Educational Resources Information Center

    Mason, Geoff

    Cyclical and structural issues in engineering skills formation in Great Britain were studied through a review of recent employment patterns, income patterns, employment projections, recent trends in education and training, and recent developments in technology and work organization. The review focused on the following issues: (1) the extent and…

  8. Geometric phase Doppler effect: when structured light meets rotating structured materials.

    PubMed

    Liu, Zhenxing; Liu, Yuanyuan; Ke, Yougang; Zhou, Junxiao; Liu, Yachao; Luo, Hailu; Wen, Shuangchun

    2017-05-15

    We examine the geometric phase Doppler effect that appears when a structured light interacts with a rotating structured material. In our scheme the structured light possesses a vortex phase and the structured material works as an inhomogeneous anisotropic plate. We show that the Doppler effect manifests itself as a frequency shift which can be interpreted in terms of a dynamic evolution of Pancharatnam-Berry phase on the hybrid-order Poincaré sphere. The frequency shift induced by the change rate of Pancharatnam-Berry phase with time is derived from both the Jones matrix calculations and the theory of the hybrid-order Poincaré sphere. Unlike the conventional rotational Doppler effect, the frequency shift is proportional to the variation of total angular momentum of light beam, irrespective of the orbital angular momentum of input beams.

  9. Cyclic and Linear Monoterpenes in Phospholipid Membranes: Phase Behavior, Bilayer Structure, and Molecular Dynamics.

    PubMed

    Pham, Quoc Dat; Topgaard, Daniel; Sparr, Emma

    2015-10-13

    Monoterpenes are abundant in essential oils extracted from plants. These relatively small and hydrophobic molecules have shown important biological functions, including antimicrobial activity and membrane penetration enhancement. The interaction between the monoterpenes and lipid bilayers is considered important to the understanding of the biological functions of monoterpenes. In this study, we investigated the effect of cyclic and linear monoterpenes on the structure and dynamics of lipids in model membranes. We have studied the ternary system 1,2-dimyristoyl-sn-glycero-3-phosphocholine-monoterpene-water as a model with a focus on dehydrated conditions. By combining complementary techniques, including differential scanning calorimetry, solid-state nuclear magnetic resonance, and small- and wide-angle X-ray scattering, bilayer structure, phase transitions, and lipid molecular dynamics were investigated at different water contents. Monoterpenes cause pronounced melting point depression and phase segregation in lipid bilayers, and the extent of these effects depends on the hydration conditions. The addition of a small amount of thymol to the fluid bilayer (volume fraction of 0.03 in the bilayer) leads to an increased order in the acyl chain close to the bilayer interface. The findings are discussed in relation to biological systems and lipid formulations.

  10. Cyclic alternating patterns in normal sleep and insomnia: structure and content differences.

    PubMed

    Chouvarda, Ioanna; Mendez, Martin Oswaldo; Rosso, V; Bianchi, Anna M; Parrino, Liborio; Grassi, Andrea; Terzano, Mario Giovanni; Cerutti, Sergio; Maglaveras, Nicos

    2012-09-01

    This work aims to investigate new markers for the quantitative characterization of insomnia, in the context of sleep microstructure, as expressed by cyclic alternating pattern (CAP) sleep. The study group includes 11 subjects with normal sleep and 10 subjects with diagnosed primary insomnia. Differences between normal sleepers and insomniacs are investigated, in terms of dynamics and content of CAP events. The overall rate of CAP and of different phases is considered. The dynamic in the structure and alternation of CAP events is further studied in different scales by use of wavelet analysis, and calculation of energy/entropy features. The content of CAP events is studied in terms of electroencephalography (EEG) complexity analysis for the different types of events. Statistically significant differences are highlighted, both in structure and content. Besides confirming the increase in CAP rate, main findings regarding the microstructure difference in insomnia include: 1) as regards the deep sleep building phases, more irregular activation-deactivation patterns, with bigger deactivation time, i.e., distance between consecutive activation events, and appearing with higher EEG complexity in deactivation, and 2) a bigger duration of desynchronisation phases, with increased EEG complexity and more irregular patterns. This analysis extends previous findings on the relation between CAPrate increase and sleep instability mechanisms, proposing specific features of CAP that seem to play a role in insomnia (as consistently presented via classification analysis). This opens new perspectives for the understanding of the role of CAP in the quantitative characterization of sleep and its disorders.

  11. Design maps for failure of all-ceramic layer structures in concentrated cyclic loading

    PubMed Central

    Bhowmick, Sanjit; Meléndez-Martínez, Juan José; Zhang, Yu; Lawn, Brian R.

    2009-01-01

    A study is made of the competition between failure modes in ceramic-based bilayer structures joined to polymer-based substrates, in simulation of dental crown-like structures with a functional but weak “veneer” layer bonded onto a strong “core” layer. Cyclic contact fatigue tests are conducted in water on model flat systems consisting of glass plates joined to glass, sapphire, alumina or zirconia support layers glued onto polycarbonate bases. Critical numbers of cycles to take each crack mode to failure are plotted as a function of peak contact load on failure maps showing regions in which each fracture mode dominates. In low-cycle conditions, radial and outer cone cracks are competitive in specimens with alumina cores, and outer cone cracks prevail in specimens with zirconia cores; in high-cycle conditions, inner cone cracks prevail in all cases. The roles of other factors, e.g. substrate modulus, layer thickness, indenter radius and residual stresses from specimen preparation, are briefly considered. PMID:19562095

  12. Structure Evolution During Cyclic Deformation of an Elastic Propylene-Based Ethylene-Propylene Copolymer

    SciTech Connect

    Toki,S.; Sics, I.; Burger, C.; Fang, D.; Liu, L.; Hsiao, B.; Datta, S.; Tsou, A.

    2006-01-01

    In-situ structural evolution during uniaxial extension and subsequent retraction of a thermoplastic elastomer (TPE) based on propylene-dominant ethylene-propylene (EP) copolymer was studied. Combined measurements of time-resolved wide-angle X-ray diffraction (WAXD) and small-angle X-ray scattering (SAXS) as well as stress-strain curves revealed molecular mechanism responsible for the elastic behavior. During the first cycle of deformation, a fraction of the crystals was destroyed, while the rest was reoriented. At strains larger than 1.0, strain-induced {alpha}-crystals in the lamellar form took place, resulting in the creation of a network with well-oriented lamellae having their normals parallel to the stretching direction. With the increase of strain, more crystals were induced, forming an enhanced network with strain-hardening behavior. During retraction and even after complete relaxation to zero stress, the majority of the strain-induced crystalline network remains in tact as being 'permanent set', where lamellar stacks act as the network points. This strain-induced crystalline network structure is thermally stable at room temperature and is responsible for the elastic behavior during subsequent cyclic deformation, similar to a vulcanized rubber.

  13. Structure of the GAF domain, a ubiquitous signaling motif and a new class of cyclic GMP receptor

    PubMed Central

    Ho, Yew-Seng J.; Burden, Lisa M.; Hurley, James H.

    2000-01-01

    GAF domains are ubiquitous motifs present in cyclic GMP (cGMP)-regulated cyclic nucleotide phosphodiesterases, certain adenylyl cyclases, the bacterial transcription factor FhlA, and hundreds of other signaling and sensory proteins from all three kingdoms of life. The crystal structure of the Saccharomyces cerevisiae YKG9 protein was determined at 1.9 Å resolution. The structure revealed a fold that resembles the PAS domain, another ubiquitous signaling and sensory transducer. YKG9 does not bind cGMP, but the isolated first GAF domain of phosphodiesterase 5 binds with Kd = 650 nM. The cGMP binding site of the phosphodiesterase GAF domain was identified by homology modeling and site-directed mutagenesis, and consists of conserved Arg, Asn, Lys and Asp residues. The structural and binding studies taken together show that the cGMP binding GAF domains form a new class of cyclic nucleotide receptors distinct from the regulatory domains of cyclic nucleotide-regulated protein kinases and ion channels. PMID:11032796

  14. Rod outer segment structure influences the apparent kinetic parameters of cyclic GMP phosphodiesterase

    PubMed Central

    1994-01-01

    Cyclic GMP hydrolysis by the phosphodiesterase (PDE) of retinal rod outer segments (ROS) is a key amplification step in phototransduction. Definitive estimates of the turnover number, kcat, and of the Km are crucial to quantifying the amplification contributed by the PDE. Published estimates for these kinetic parameters vary widely; moreover, light-dependent changes in the Km of PDE have been reported. The experiments and analyses reported here account for most observed variations in apparent Km, and they lead to definitive estimates of the intrinsic kinetic parameters in amphibian rods. We first obtained a new and highly accurate estimate of the ratio of holo-PDE to rhodopsin in the amphibian ROS, 1:270. We then estimated the apparent kinetic parameters of light-activated PDE of suspensions of disrupted frog ROS whose structural integrity was systematically varied. In the most severely disrupted ROS preparation, we found Km = 95 microM and kcat = 4,400 cGMP.s-1. In suspensions of disc-stack fragments of greater integrity, the apparent Km increased to approximately 600 microM, though kcat remained unchanged. In contrast, the Km for cAMP was not shifted in the disc stack preparations. A theoretical analysis shows that the elevated apparent Km of suspensions of disc stacks can be explained as a consequence of diffusion with hydrolysis in the disc stack, which causes active PDEs nearer the center of the stack to be exposed to a lower concentration of cyclic GMP than PDEs at the disc stack rim. The analysis predicts our observation that the apparent Km for cGMP is elevated with no accompanying decrease in kcat. The analysis also predicts the lack of a Km shift for cAMP and the previously reported light dependence of the apparent Km for cGMP. We conclude that the intrinsic kinetic parameters of the PDE do not vary with light or structural integrity, and are those of the most severely disrupted disc stacks. PMID:7931138

  15. Structure and Energetics of Allosteric Regulation of HCN2 Ion Channels by Cyclic Nucleotides*

    PubMed Central

    DeBerg, Hannah A.; Brzovic, Peter S.; Flynn, Galen E.; Zagotta, William N.; Stoll, Stefan

    2016-01-01

    Hyperpolarization-activated cyclic nucleotide-gated (HCN) ion channels play an important role in regulating electrical activity in the heart and brain. They are gated by the binding of cyclic nucleotides to a conserved, intracellular cyclic nucleotide-binding domain (CNBD), which is connected to the channel pore by a C-linker region. Binding of cyclic nucleotides increases the rate and extent of channel activation and shifts it to less hyperpolarized voltages. We probed the allosteric mechanism of different cyclic nucleotides on the CNBD and on channel gating. Electrophysiology experiments showed that cAMP, cGMP, and cCMP were effective agonists of the channel and produced similar increases in the extent of channel activation. In contrast, electron paramagnetic resonance (EPR) and nuclear magnetic resonance (NMR) on the isolated CNBD indicated that the induced conformational changes and the degrees of stabilization of the active conformation differed for the three cyclic nucleotides. We explain these results with a model where different allosteric mechanisms in the CNBD all converge to have the same effect on the C-linker and render all three cyclic nucleotides similarly potent activators of the channel. PMID:26559974

  16. Structural response of a rotating bladed disk to rotor whirl

    NASA Technical Reports Server (NTRS)

    Crawley, E. F.

    1985-01-01

    A set of high speed rotating whirl experiments were performed in the vacuum of the MIT Blowdown Compressor Facility on the MIT Aeroelastic Rotor, which is structurally typical of a modern high bypass ratio turbofan stage. These tests identified the natural frequencies of whirl of the rotor system by forcing its response using an electromagnetic shaker whirl excitation system. The excitation was slowly swept in frequency at constant amplitude for several constant rotor speeds in both a forward and backward whirl direction. The natural frequencies of whirl determined by these experiments were compared to those predicted by an analytical 6 DOF model of a flexible blade-rigid disk-flexible shaft rotor. The model is also presented in terms of nondimensional parameters in order to assess the importance of the interation between the bladed disk dynamics and the shaft-disk dynamics. The correlation between the experimental and predicted natural frequencies is reasonable, given the uncertainty involved in determining the stiffness parameters of the system.

  17. Control mechanism of double-rotator-structure ternary optical computer

    NASA Astrophysics Data System (ADS)

    Kai, SONG; Liping, YAN

    2017-03-01

    Double-rotator-structure ternary optical processor (DRSTOP) has two characteristics, namely, giant data-bits parallel computing and reconfigurable processor, which can handle thousands of data bits in parallel, and can run much faster than computers and other optical computer systems so far. In order to put DRSTOP into practical application, this paper established a series of methods, namely, task classification method, data-bits allocation method, control information generation method, control information formatting and sending method, and decoded results obtaining method and so on. These methods form the control mechanism of DRSTOP. This control mechanism makes DRSTOP become an automated computing platform. Compared with the traditional calculation tools, DRSTOP computing platform can ease the contradiction between high energy consumption and big data computing due to greatly reducing the cost of communications and I/O. Finally, the paper designed a set of experiments for DRSTOP control mechanism to verify its feasibility and correctness. Experimental results showed that the control mechanism is correct, feasible and efficient.

  18. Nonlinear dynamics and anisotropic structure of rotating sheared turbulence.

    PubMed

    Salhi, A; Jacobitz, F G; Schneider, K; Cambon, C

    2014-01-01

    Homogeneous turbulence in rotating shear flows is studied by means of pseudospectral direct numerical simulation and analytical spectral linear theory (SLT). The ratio of the Coriolis parameter to shear rate is varied over a wide range by changing the rotation strength, while a constant moderate shear rate is used to enable significant contributions to the nonlinear interscale energy transfer and to the nonlinear intercomponental redistribution terms. In the destabilized and neutral cases, in the sense of kinetic energy evolution, nonlinearity cannot saturate the growth of the largest scales. It permits the smallest scale to stabilize by a scale-by-scale quasibalance between the nonlinear energy transfer and the dissipation spectrum. In the stabilized cases, the role of rotation is mainly nonlinear, and interacting inertial waves can affect almost all scales as in purely rotating flows. In order to isolate the nonlinear effect of rotation, the two-dimensional manifold with vanishing spanwise wave number is revisited and both two-component spectra and single-point two-dimensional energy components exhibit an important effect of rotation, whereas the SLT as well as the purely two-dimensional nonlinear analysis are unaffected by rotation as stated by the Proudman theorem. The other two-dimensional manifold with vanishing streamwise wave number is analyzed with similar tools because it is essential for any shear flow. Finally, the spectral approach is used to disentangle, in an analytical way, the linear and nonlinear terms in the dynamical equations.

  19. Nonlinear dynamics and anisotropic structure of rotating sheared turbulence

    NASA Astrophysics Data System (ADS)

    Salhi, A.; Jacobitz, F. G.; Schneider, K.; Cambon, C.

    2014-01-01

    Homogeneous turbulence in rotating shear flows is studied by means of pseudospectral direct numerical simulation and analytical spectral linear theory (SLT). The ratio of the Coriolis parameter to shear rate is varied over a wide range by changing the rotation strength, while a constant moderate shear rate is used to enable significant contributions to the nonlinear interscale energy transfer and to the nonlinear intercomponental redistribution terms. In the destabilized and neutral cases, in the sense of kinetic energy evolution, nonlinearity cannot saturate the growth of the largest scales. It permits the smallest scale to stabilize by a scale-by-scale quasibalance between the nonlinear energy transfer and the dissipation spectrum. In the stabilized cases, the role of rotation is mainly nonlinear, and interacting inertial waves can affect almost all scales as in purely rotating flows. In order to isolate the nonlinear effect of rotation, the two-dimensional manifold with vanishing spanwise wave number is revisited and both two-component spectra and single-point two-dimensional energy components exhibit an important effect of rotation, whereas the SLT as well as the purely two-dimensional nonlinear analysis are unaffected by rotation as stated by the Proudman theorem. The other two-dimensional manifold with vanishing streamwise wave number is analyzed with similar tools because it is essential for any shear flow. Finally, the spectral approach is used to disentangle, in an analytical way, the linear and nonlinear terms in the dynamical equations.

  20. Diagnostics for piezoelectric transducers under cyclic loads deployed for structural health monitoring applications

    NASA Astrophysics Data System (ADS)

    Taylor, Stuart G.; Park, Gyuhae; Farinholt, Kevin M.; Todd, Michael D.

    2013-02-01

    Accurate sensor self-diagnostics are a key component of successful structural health monitoring (SHM) systems. Transducer failure can be a significant source of failure in SHM systems, and neglecting to incorporate an adequate sensor diagnostics capability can lead to false positives in damage detection. Any permanently installed SHM system will thus require the ability to accurately monitor the health of the sensors themselves, so that when deviations in baseline measurements are observed, one can clearly distinguish between structural changes and sensor malfunction. This paper presents an overview of sensor diagnostics for active-sensing SHM systems employing piezoelectric transducers, and it reviews the sensor diagnostics results from an experimental case study in which a 9 m wind turbine rotor blade was dynamically loaded in a fatigue test until reaching catastrophic failure. The fatigue test for this rotor blade was unexpectedly long, requiring more than 8 million fatigue cycles before failure. Based on previous experiments, it was expected that the rotor blade would reach failure near 2 million fatigue cycles. Several sensors failed in the course of this much longer than expected test, although 48 out of 49 installed piezoelectric transducers survived beyond the anticipated 2 million fatigue cycles. Of the transducers that did fail in the course of the test, the sensor diagnostics methods presented here were effective in identifying them for replacement and/or data cleansing. Finally, while most sensor diagnostics studies have been performed in a controlled, static environment, some data in this study were collected as the rotor blade underwent cyclic loading, resulting in nonstationary structural impedance. This loading condition motivated the implementation of a new, additional data normalization step for sensor diagnostics with piezoelectric transducers in operational environments.

  1. Heat-Driven Rotation in Cholesteric Droplets with a Double Twisted Structure

    NASA Astrophysics Data System (ADS)

    Ito, Fumiya; Yoshioka, Jun; Tabe, Yuka

    2016-11-01

    In an isotropic-cholesteric coexistence system, a single-helix structure is formed in the cholesteric droplets, and when a temperature gradient is applied, unidirectional rotations are induced in these droplets. However, in a previous work, we showed that a double twisted structure was also formed in the droplets by changing droplet size or chirality. In this paper, we find that unidirectional rotations are also induced by applying a temperature gradient to droplets with a double twisted structure. Here, however, the rotational behavior is strongly dependent on the relationship between the direction of the helical axis and the temperature gradient. Unidirectional rotation is induced when one of the helical axes is parallel to the gradient, whereas no rotation is found when all of the axes are perpendicular to the temperature gradient. These results suggest that the macroscopic helix plays a significant role in the heat-driven rotational dynamics of cholesteric droplets.

  2. The Structural Basis of Cyclic Diguanylate Signal Transduction by PilZ Domains

    SciTech Connect

    Benach,J.; Swaminathan, S.; Tamayo, R.; Handelman, S.; Folta-Stogniew, E.; Ramos, J.; Forouhar, F.; Neely, H.; Seetharaman, J.; et al

    2007-01-01

    The second messenger cyclic diguanylate (c-di-GMP) controls the transition between motile and sessile growth in eubacteria, but little is known about the proteins that sense its concentration. Bioinformatics analyses suggested that PilZ domains bind c-di-GMP and allosterically modulate effector pathways. We have determined a 1.9 Angstroms crystal structure of c-di-GMP bound to VCA0042/PlzD, a PilZ domain-containing protein from Vibrio cholerae. Either this protein or another specific PilZ domain-containing protein is required for V. cholerae to efficiently infect mice. VCA0042/PlzD comprises a C-terminal PilZ domain plus an N-terminal domain with a similar beta-barrel fold. C-di-GMP contacts seven of the nine strongly conserved residues in the PilZ domain, including three in a seven-residue long N-terminal loop that undergoes a conformational switch as it wraps around c-di-GMP. This switch brings the PilZ domain into close apposition with the N-terminal domain, forming a new allosteric interaction surface that spans these domains and the c-di-GMP at their interface. The very small size of the N-terminal conformational switch is likely to explain the facile evolutionary diversification of the PilZ domain.

  3. Structural strength of cancellous specimens from bovine femur under cyclic compression

    PubMed Central

    Endo, Kaori; Yamada, Satoshi; Todoh, Masahiro; Takahata, Masahiko; Iwasaki, Norimasa

    2016-01-01

    The incidence of osteoporotic fractures was estimated as nine million worldwide in 2000, with particular occurrence at the proximity of joints rich in cancellous bone. Although most of these fractures spontaneously heal, some fractures progressively collapse during the early post-fracture period. Prediction of bone fragility during progressive collapse following initial fracture is clinically important. However, the mechanism of collapse, especially the gradual loss of the height in the cancellous bone region, is not clearly proved. The strength of cancellous bone after yield stress is difficult to predict since structural and mechanical strength cannot be determined a priori. The purpose of this study was to identify whether the baseline structure and volume of cancellous bone contributed to the change in cancellous bone strength under cyclic loading. A total of fifteen cubic cancellous bone specimens were obtained from two 2-year-old bovines and divided into three groups by collection regions: femoral head, neck, and proximal metaphysis. Structural indices of each 5-mm cubic specimen were determined using micro-computed tomography. Specimens were then subjected to five cycles of uniaxial compressive loading at 0.05 mm/min with initial 20 N loading, 0.3 mm displacement, and then unloading to 0.2 mm with 0.1 mm displacement for five successive cycles. Elastic modulus and yield stress of cancellous bone decreased exponentially during five loading cycles. The decrease ratio of yield stress from baseline to fifth cycle was strongly correlated with bone volume fraction (BV/TV, r = 0.96, p < 0.01) and structural model index (SMI, r = − 0.81, p < 0.01). The decrease ratio of elastic modulus from baseline to fifth cycle was also correlated with BV/TV (r = 0.80, p < 0.01) and SMI (r = − 0.78, p < 0.01). These data indicate that structural deterioration of cancellous bone is associated with bone strength after yield stress. This study suggests that baseline cancellous

  4. Strong intermolecular vibrational coupling through cyclic hydrogen-bonded structures revealed by ultrafast continuum mid-IR spectroscopy.

    PubMed

    Stingel, Ashley M; Calabrese, Carmella; Petersen, Poul B

    2013-12-12

    Cyclic hydrogen-bonded structures are common motifs in biological systems, providing structural stability and mediating proton transfer for redox reactions. The mechanism of proton transfer across hydrogen-bonded interfaces depends on the strength of the intermolecular coupling between bridging OH/NH vibrational modes. Here we present a novel ultrafast continuum mid-IR spectroscopy experiment to study the vibrational dynamics of the 7-azaindole-acetic acid (7AI-Ac) heterodimer as a model system for asymmetric cyclic hydrogen-bonded structures. In addition to spreading of the excitation across the whole OH band within the time resolution of the experiment, excitation of a 300 cm(-1) region of the ∼1000 cm(-1) broad OH stretching mode of the acetic acid monomer leads to a frequency shift in the NH stretching mode of the 7AI monomer. This indicates that the NH and OH stretching modes located on the two monomers are strongly coupled despite being separated by 750 cm(-1). The strong coupling further causes the OH and NH bands to decay with a common decay time of ∼2.5 ps. This intermolecular coupling is mediated through the hydrogen-bonded structure of the 7AI-Ac heterodimer and is likely a general property of cyclic hydrogen-bonded structures. Characterizing the vibrational dynamics of and the coupling between the high-frequency OH/NH modes will be important for understanding proton transfer across such molecular interfaces.

  5. Hierarchical spatial structure of genetically variable nucleopolyhedroviruses infecting cyclic populations of western tent caterpillars.

    PubMed

    Cooper, Dawn; Cory, Jenny S; Myers, Judith H

    2003-04-01

    The cyclic population dynamics of western tent caterpillars, Malacosoma californicum pluviale, are associated with epizootics of a nucleopolyhedrovirus, McplNPV. Given the dynamic fluctuations in host abundance and levels of viral infection, host resistance and virus virulence might be expected to change during different phases of the cycle. As a first step in determining if McplNPV virulence and population structure change with host density, we used restriction fragment length polymorphism (RFLP) analysis to examine the genetic diversity of McplNPV infecting western tent caterpillar populations at different spatial scales. Thirteen dominant genetic variants were identified in 39 virus isolates (individual larvae) collected from field populations during one year of low host density, and another distinct variant was discovered among nine additional isolates in two subsequent years of declining host density. The distribution of these genetic variants was not random and indicated that the McplNPV population was structured at several spatial levels. A high proportion of the variation could be explained by family grouping, which suggested that isolates collected within a family were more likely to be the same than isolates compared among populations. Additionally, virus variants from within populations (sites) were more likely to be the same than isolates collected from tent caterpillar populations on different islands. This may indicate that there is limited mixing of virus among tent caterpillar families and populations when host population density is low. Thus there is potential for the virus to become locally adapted to western tent caterpillar populations in different sites. However, no dominant genotype was observed at any site. Whether and how selection acts on the genetically diverse nucleopolyhedrovirus populations as host density changes will be investigated over the next cycle of tent caterpillar populations.

  6. A structural study of epoxidized natural rubber (ENR-50) and its cyclic dithiocarbonate derivative using NMR spectroscopy techniques.

    PubMed

    Hamzah, Rosniza; Bakar, Mohamad Abu; Khairuddean, Melati; Mohammed, Issam Ahmed; Adnan, Rohana

    2012-09-12

    A structural study of epoxidized natural rubber (ENR-50) and its cyclic dithiocarbonate derivative was carried out using NMR spectroscopy techniques. The overlapping (1)H-NMR signals of ENR-50 at δ 1.56, 1.68-1.70, 2.06, 2.15-2.17 ppm were successfully assigned. In this work, the <(13)C-NMR chemical shift assignments of ENR-50 were consistent to the previously reported work. A cyclic dithiocarbonate derivative of ENR-50 was synthesized from the reaction of purified ENR-50 with carbon disulfide (CS(2)), in the presence of 4-dimethylaminopyridine (DMAP) as catalyst at reflux temperature. The cyclic dithiocarbonate formation involved the epoxide ring opening of the ENR-50. This was followed by insertion of the C-S moiety of CS(2) at the oxygen attached to the quaternary carbon and methine carbon of epoxidized isoprene unit, respectively. The bands due to the C=S and C-O were clearly observed in the FTIR spectrum while the (1)H-NMR spectrum of the derivative revealed the peak attributed to the methylene protons had split. The (13)C-NMR spectrum of the derivative further indicates two new carbon peaks arising from the >C=S and quaternary carbon of cyclic dithiocarbonate. All other (1)H- and (13)C-NMR chemical shifts of the derivative remain unchanged with respect to the ENR-50.

  7. Ligand-induced structural changes in the cyclic nucleotide-modulated potassium channel MloK1

    PubMed Central

    Kowal, Julia; Chami, Mohamed; Baumgartner, Paul; Arheit, Marcel; Chiu, Po-Lin; Rangl, Martina; Scheuring, Simon; Schröder, Gunnar F.; Nimigean, Crina M.; Stahlberg, Henning

    2014-01-01

    Cyclic nucleotide-modulated ion channels are important for signal transduction and pacemaking in eukaryotes. The molecular determinants of ligand gating in these channels are still unknown, mainly because of a lack of direct structural information. Here we report ligand-induced conformational changes in full-length MloK1, a cyclic nucleotide-modulated potassium channel from the bacterium Mesorhizobium loti, analysed by electron crystallography and atomic force microscopy. Upon cAMP binding, the cyclic nucleotide-binding domains move vertically towards the membrane, and directly contact the S1–S4 voltage sensor domains. This is accompanied by a significant shift and tilt of the voltage sensor domain helices. In both states, the inner pore-lining helices are in an ‘open’ conformation. We propose a mechanism in which ligand binding can favour pore opening via a direct interaction between the cyclic nucleotide-binding domains and voltage sensors. This offers a simple mechanistic hypothesis for the coupling between ligand gating and voltage sensing in eukaryotic HCN channels. PMID:24469021

  8. Ligand-induced structural changes in the cyclic nucleotide-modulated potassium channel MloK1

    NASA Astrophysics Data System (ADS)

    Kowal, Julia; Chami, Mohamed; Baumgartner, Paul; Arheit, Marcel; Chiu, Po-Lin; Rangl, Martina; Scheuring, Simon; Schröder, Gunnar F.; Nimigean, Crina M.; Stahlberg, Henning

    2014-01-01

    Cyclic nucleotide-modulated ion channels are important for signal transduction and pacemaking in eukaryotes. The molecular determinants of ligand gating in these channels are still unknown, mainly because of a lack of direct structural information. Here we report ligand-induced conformational changes in full-length MloK1, a cyclic nucleotide-modulated potassium channel from the bacterium Mesorhizobium loti, analysed by electron crystallography and atomic force microscopy. Upon cAMP binding, the cyclic nucleotide-binding domains move vertically towards the membrane, and directly contact the S1-S4 voltage sensor domains. This is accompanied by a significant shift and tilt of the voltage sensor domain helices. In both states, the inner pore-lining helices are in an ‘open’ conformation. We propose a mechanism in which ligand binding can favour pore opening via a direct interaction between the cyclic nucleotide-binding domains and voltage sensors. This offers a simple mechanistic hypothesis for the coupling between ligand gating and voltage sensing in eukaryotic HCN channels.

  9. Cryogenic Spectroscopy and Quantum Molecular Dynamics Determine the Structure of Cyclic Intermediates Involved in Peptide Sequence Scrambling.

    PubMed

    Aseev, Oleg; Perez, Marta A S; Rothlisberger, Ursula; Rizzo, Thomas R

    2015-07-02

    Collision-induced dissociation (CID) is a key technique used in mass spectrometry-based peptide sequencing. Collisionally activated peptides undergo statistical dissociation, forming a series of backbone fragment ions that reflect their amino acid (AA) sequence. Some of these fragments may experience a "head-to-tail" cyclization, which after proton migration, can lead to the cyclic structure opening in a different place than the initially formed bond. This process leads to AA sequence scrambling that may hinder sequencing of the initial peptide. Here we combine cryogenic ion spectroscopy and ab initio molecular dynamics simulations to isolate and characterize the precise structures of key intermediates in the scrambling process. The most stable peptide fragments show intriguing symmetric cyclic structures in which the proton is situated on a C2 symmetry axis and forms exceptionally short H-bonds (1.20 Å) with two backbone oxygens. Other nonsymmetric cyclic structures also exist, one of which is protonated on the amide nitrogen, where ring opening is likely to occur.

  10. Stellar structures and the enigma of pulsars rotation frequency decay

    NASA Astrophysics Data System (ADS)

    de Oliveira, H. O.; Marinho, R. M., Jr.; Maglhaes, N. S.

    2015-07-01

    Pulsars are astrophysical objects normally modelled as compact neutron stars that originated from the collapse of another star. This model, that we name canonical, assumes that pulsars are described by spherical magnetized dipoles that rotate, usually with the magnetic axis misaligned to the rotation axis. This misalignment would be responsible for the observation of radiation emitted in well-defined time intervals in a certain direction (lighthouse effect), the typical observational characteristic of this kind of star. It has been noticed that the rotation frequency of pulsars is slowly decaying with time (spin down), implying a gradual decrease of the rotational angular velocity (Ω). Such decay can be quantified by a dimensionless parameter called “braking index” (“n”), given by n = ΩΩ/(Ω)2, where a dot indicates a time derivative. The canonical model predicts that this index has one only value for all pulsars, equal to three. However, observational data indicate that actual braking indices are less than three, representing an enigma. The main goal of this research is the exploration of a more precise model for pulsars’ rotation frequency decay.

  11. Structural implications of weak Ca2+ block in Drosophila cyclic nucleotide–gated channels

    PubMed Central

    Lam, Yee Ling; Zeng, Weizhong; Derebe, Mehabaw Getahun

    2015-01-01

    Calcium permeability and the concomitant calcium block of monovalent ion current (“Ca2+ block”) are properties of cyclic nucleotide–gated (CNG) channel fundamental to visual and olfactory signal transduction. Although most CNG channels bear a conserved glutamate residue crucial for Ca2+ block, the degree of block displayed by different CNG channels varies greatly. For instance, the Drosophila melanogaster CNG channel shows only weak Ca2+ block despite the presence of this glutamate. We previously constructed a series of chimeric channels in which we replaced the selectivity filter of the bacterial nonselective cation channel NaK with a set of CNG channel filter sequences and determined that the resulting NaK2CNG chimeras displayed the ion selectivity and Ca2+ block properties of the parent CNG channels. Here, we used the same strategy to determine the structural basis of the weak Ca2+ block observed in the Drosophila CNG channel. The selectivity filter of the Drosophila CNG channel is similar to that of most other CNG channels except that it has a threonine at residue 318 instead of a proline. We constructed a NaK chimera, which we called NaK2CNG-Dm, which contained the Drosophila selectivity filter sequence. The high resolution structure of NaK2CNG-Dm revealed a filter structure different from those of NaK and all other previously investigated NaK2CNG chimeric channels. Consistent with this structural difference, functional studies of the NaK2CNG-Dm chimeric channel demonstrated a loss of Ca2+ block compared with other NaK2CNG chimeras. Moreover, mutating the corresponding threonine (T318) to proline in Drosophila CNG channels increased Ca2+ block by 16 times. These results imply that a simple replacement of a threonine for a proline in Drosophila CNG channels has likely given rise to a distinct selectivity filter conformation that results in weak Ca2+ block. PMID:26283200

  12. Vortex structure in rotating Rayleigh-Benard convection

    SciTech Connect

    Vorobieff, P.; Ecke, R.E.

    1997-07-15

    The authors investigate the flow patterns in a cylindrical rotating Rayleigh-Benard convection cell with radius-to-height ratio {Gamma} = 0.5. The Rayleigh number R is 2 x 10{sup 8}, the dimensionless rotation rate {Omega} varies from 10{sup 4} to 5 x 10{sup 4}, and the convective Rossby number Ro is between 2 and 0.4. Measurements of the velocity field in the volume adjacent to the top of the cell are acquired with a scanning particle image velocimetry (PIV) system. The authors present quantitative results for velocity and vorticity of the cyclonic and anticyclonic vortices characterizing the convection, as well as for the dependence of the vortex size on the rotation rate and variation of vorticity with depth.

  13. Saturn's gravitational field, internal rotation, and interior structure.

    PubMed

    Anderson, John D; Schubert, Gerald

    2007-09-07

    Saturn's internal rotation period is unknown, though it must be less than 10 hours, 39 minutes, and 22 seconds, as derived from magnetic field plus kilometric radiation data. By using the Cassini spacecraft's gravitational data, along with Pioneer and Voyager radio occultation and wind data, we obtain a rotation period of 10 hours, 32 minutes, and 35 +/- 13 seconds. This more rapid spin implies slower equatorial wind speeds on Saturn than previously assumed, and the winds at higher latitudes flow both east and west, as on Jupiter. Our related Saturn interior model has a molecular-to-metallic hydrogen transition about halfway to the planet's center.

  14. Experimental study on active structural acoustic control of rotating machinery using rotating piezo-based inertial actuators

    NASA Astrophysics Data System (ADS)

    Zhao, G.; Alujević, N.; Depraetere, B.; Pinte, G.; Swevers, J.; Sas, P.

    2015-07-01

    In this paper, two Piezo-Based Rotating Inertial Actuators (PBRIAs) are considered for the suppression of the structure-borne noise radiated from rotating machinery. As add-on devices, they can be directly mounted on a rotational shaft, in order to intervene as early as possible in the transfer path between disturbance and the noise radiating surfaces. A MIMO (Multi-Input-Multi-Output) form of the FxLMS control algorithm is employed to generate the appropriate actuation signals, relying on a linear interpolation scheme to approximate time varying secondary plants. The proposed active vibration control approach is tested on an experimental test bed comprising a rotating shaft mounted in a frame to which a noise-radiating plate is attached. The disturbance force is introduced by an electro-dynamic shaker. The experimental results show that when the shaft spins below 180 rpm, more than a 7 dB reduction can be achieved in terms of plate vibrations, along with a reduction in the same order of magnitude in terms of noise radiation.

  15. A versatile numerical method for obtaining structures of rapidly rotating baroclinic stars: self-consistent and systematic solutions with shellular-type rotation

    NASA Astrophysics Data System (ADS)

    Fujisawa, Kotaro

    2015-12-01

    This paper develops a novel numerical method for obtaining structures of rapidly rotating stars based on a self-consistent field scheme. The solution is obtained iteratively. Both rapidly rotating barotropic and baroclinic equilibrium states are calculated self-consistently using this method. Two types of rotating baroclinic stars are investigated by changing the isentropic surfaces inside the star. Solution sequences of these are calculated systematically and critical rotation models beyond which no rotating equilibrium state exists are also obtained. All of these rotating baroclinic stars satisfy necessarily the Bjerknes-Rosseland rules. Self-consistent solutions of baroclinic stars with shellular-type rotation are successfully obtained where the isentropic surfaces are oblate and the surface temperature is hotter at the poles than at the equator if it is assumed that the star is an ideal gas star. These are the first self-consistent and systematic solutions of rapidly rotating baroclinic stars with shellular-type rotations. Since they satisfy the stability criterion due to their rapid rotation, these rotating baroclinic stars would be dynamically stable. This novel numerical method and the solutions of the rapidly rotating baroclinic stars will be useful for investigating stellar evolution with rapid rotations.

  16. Robust turn structures in α3β cyclic tetrapeptides induced and controlled by carbo-β3 amino acid.

    PubMed

    Sharma, Anindra; Sharma, Shrikant; Tripathi, Rama P; Ampapathi, Ravi Sankar

    2012-02-17

    Designing cyclic tetrapeptides (CTPs), which fold into desired structures, is often a challenging task. While it is difficult to synthesize them, they are also prone to adopt multiple conformations. In this paper we report the synthesis and conformational studies of CTP mimics, having nonconstrained α(3)β motif, that exhibit stable β- and γ-turn structures. We also demonstrate the transformation of β-turn to γ-turn structure in similar CTPs by inverting the chirality of β(3) carbon in C-linked-carbo-β(3)-amino acid (Caa) from R to S.

  17. Natural modes of oscillation of rotating flexible structures about nontrivial equilibrium. [spacecraft stability

    NASA Technical Reports Server (NTRS)

    Meirovitch, L.; Juang, J.-N.

    1976-01-01

    This paper is concerned with the vibrational characteristics of rotating flexible structures in the neighborhood of steady rotation. It is assumed that the structure undergoes deformations during the steady rotation, so that the equilibrium is nontrivial. The object of the paper is to formulate the eigenvalue problem associated with small oscillations of the structure about the nontrivial equilibrium and to develop efficient methods to compute the system natural frequencies and modal vectors. A numerical example showing the procedure for the calculation of spacecraft modes is presented.

  18. Effect of substrate rotation on domain structure and magnetic relaxation in magnetic antidot lattice arrays

    SciTech Connect

    Mallick, Sougata; Mallik, Srijani; Bedanta, Subhankar

    2015-08-28

    Microdimensional triangular magnetic antidot lattice arrays were prepared by varying the speed of substrate rotation. The pre-deposition patterning has been performed using photolithography technique followed by a post-deposition lift-off. Surface morphology taken by atomic force microscopy depicted that the growth mechanism of the grains changes from chain like formation to island structures due to the substrate rotation. Study of magnetization reversal via magneto optic Kerr effect based microscopy revealed reduction of uniaxial anisotropy and increase in domain size with substrate rotation. The relaxation measured under constant magnetic field becomes faster with rotation of the substrate during deposition. The nature of relaxation for the non-rotating sample can be described by a double exponential decay. However, the relaxation for the sample with substrate rotation is well described either by a double exponential or a Fatuzzo-Labrune like single exponential decay, which increases in applied field.

  19. Understanding and predicting profile structure and parametric scaling of intrinsic rotation

    NASA Astrophysics Data System (ADS)

    Wang, W. X.; Grierson, B. A.; Ethier, S.; Chen, J.; Startsev, E.; Diamond, P. H.

    2017-09-01

    This paper reports on a recent advance in developing physical understanding and a first-principles-based model for predicting intrinsic rotation profiles in magnetic fusion experiments. It is shown for the first time that turbulent fluctuation-driven residual stress (a non-diffusive component of momentum flux) along with diffusive momentum flux can account for both the shape and magnitude of the observed intrinsic toroidal rotation profile. Both the turbulence intensity gradient and zonal flow E ×B shear are identified as major contributors to the generation of the k∥-asymmetry needed for the residual stress generation. The model predictions of core rotation based on global gyrokinetic simulations agree well with the experimental measurements of main ion toroidal rotation for a set of DIII-D ECH discharges. The validated model is further used to investigate the characteristic dependence of residual stress and intrinsic rotation profile structure on the multi-dimensional parametric space covering the turbulence type, q-profile structure, and up-down asymmetry in magnetic geometry with the goal of developing the physics understanding needed for rotation profile control and optimization. It is shown that in the flat-q profile regime, intrinsic rotations driven by ITG and TEM turbulence are in the opposite direction (i.e., intrinsic rotation reverses). The predictive model also produces reversed intrinsic rotation for plasmas with weak and normal shear q-profiles.

  20. Structure parameters in rotating Couette-Poiseuille channel flow

    NASA Technical Reports Server (NTRS)

    Knightly, George H.; Sather, D.

    1986-01-01

    It is well-known that a number of steady state problems in fluid mechanics involving systems of nonlinear partial differential equations can be reduced to the problem of solving a single operator equation of the form: v + lambda Av + lambda B(v) = 0, v is the summation of H, lambda is the summation of one-dimensional Euclid space, where H is an appropriate (real or complex) Hilbert space. Here lambda is a typical load parameter, e.g., the Reynolds number, A is a linear operator, and B is a quadratic operator generated by a bilinear form. In this setting many bifurcation and stability results for problems were obtained. A rotating Couette-Poiseuille channel flow was studied, and it showed that, in general, the superposition of a Poiseuille flow on a rotating Couette channel flow is destabilizing.

  1. A Circle Has No End: Role of Cyclic Topology and Accompanying Structural Reorganization on the Hole Distribution in Cyclic and Linear Poly-p-phenylene Molecular Wires.

    PubMed

    Talipov, Marat R; Jasti, Ramesh; Rathore, Rajendra

    2015-12-02

    π-Conjugated organic oligomers/polymers hold great promise as long-range charge-transfer materials for modern photovoltaic applications. However, a set of criteria for the rational design of functional materials is not yet available, in part because of a lack of understanding of charge distribution in extended π-conjugated systems of different topologies, and concomitant effects on redox and optical properties. Herein we demonstrate the role of cyclic versus linear topology in controlling the redox/optical properties and hole distribution in poly-p-phenylenes (PPs) with the aid of experiment, computation, and our recently developed multistate parabolic model (MPM). It is unequivocally shown that the hole distribution in both cyclic and linear poly-p-phenylene (n ≥ 7) cation radicals is limited to seven p-phenylene units, despite the very different topologies. However, the effect of topology is evidenced in the very different trends in oxidation potentials of cyclic versus linear PPs, which are shown to originate largely from the geometrical distortion of individual p-phenylene units in cyclic PPs. The presence of additional pairwise electronic coupling element in cyclic PPs, absent in linear PPs, plays a significant role only in smaller cyclic PP5 and PP6. This study provides a detailed conceptual description of cyclic and linear poly-p-phenylene cation radicals and demonstrates the versatility and predictive power of MPM, an important new tool for the design and synthesis of novel and efficient charge-transfer materials for molecular electronics and photovoltaic applications, an area of widespread interest.

  2. The hyperfine structure in the rotational spectrum of CF+

    NASA Astrophysics Data System (ADS)

    Guzmán, V.; Roueff, E.; Gauss, J.; Pety, J.; Gratier, P.; Goicoechea, J. R.; Gerin, M.; Teyssier, D.

    2012-12-01

    Context. CF+ has recently been detected in the Horsehead and Orion Bar photo-dissociation regions. The J = 1-0 line in the Horsehead is double-peaked in contrast to other millimeter lines. The origin of this double-peak profile may be kinematic or spectroscopic. Aims: We investigate the effect of hyperfine interactions due to the fluorine nucleus in CF+ on the rotational transitions. Methods: We compute the fluorine spin rotation constant of CF+ using high-level quantum chemical methods and determine the relative positions and intensities of each hyperfine component. This information is used to fit the theoretical hyperfine components to the observed CF+ line profiles, thereby employing the hyperfine fitting method in GILDAS. Results: The fluorine spin rotation constant of CF+ is 229.2 kHz. This way, the double-peaked CF+ line profiles are well fitted by the hyperfine components predicted by the calculations. The unusually large hyperfine splitting of the CF+ line therefore explains the shape of the lines detected in the Horsehead nebula, without invoking intricate kinematics in the UV-illuminated gas.

  3. ROTATION OF COMET 103P/HARTLEY 2 FROM STRUCTURES IN THE COMA

    SciTech Connect

    Samarasinha, Nalin H.; Mueller, Beatrice E. A.; A'Hearn, Michael F.; Farnham, Tony L.; Gersch, Alan

    2011-06-10

    The CN coma structure of the NASA EPOXI mission target, comet 103P/Hartley 2, was observed during 20 nights from 2010 September to December. These CN images probe the rotational state of the comet's nucleus and provide a ground-based observational context to complement the EPOXI observations. A dynamically excited cometary nucleus with a changing rotational rate is observed, a characteristic not seen in any comet in the past. The lack of rotational damping during the four-month observing interval places constraints on the interior structure of the nucleus.

  4. Development of an analytical method for the unambiguous structure elucidation of cyclic peptides with special appliance for hepatotoxic desmethylated microcystins.

    PubMed

    Krüger, Thomas; Christian, Bernd; Luckas, Bernd

    2009-09-01

    The periodical occurrence of harmful algal blooms (HABs) in freshwater lakes requires the determination of potential cyanobacterial toxins, especially microcystins (MCs). On demand of an adequate risk assessment, the high diversity of these hepatotoxic cyclic heptapeptides implicates the need of an unambiguous detection of their specific structural variants. Therefore, LC-MS and LC-MS/MS methods are the approaches of choice for determination of MCs. In contrast, even tandem mass spectromic fragmentation patterns are not even sufficient in any kind of structural determination requirements, whereas NMR methods require very high amounts of MCs. In this study, we present a novel method for chromatographic separation of desmethylated microcystins (dm-MCs). Based on the isolation of the specific structural variants using semi-preparative HPLC, a method was developed for the structure elucidation of cyclic peptides with special appliance for the determination of dm-MCs via analysis of the specific amino acid composition after peptide hydrolysis followed by stereospecific detection of the amino acids and resulting keto acids. On the basis of this method it is demonstrated that dm-MC-RR with the structure [Dha(7)]MC-RR represented the major compound in the microcystin pattern of Microcystis aeruginosa bloom events in 2005 and 2006 in Lake Senftenberg, Germany.

  5. The rotational spectrum and structure of chlorine peroxide

    NASA Technical Reports Server (NTRS)

    Birk, Manfred; Friedl, Randall R.; Cohen, Edward A.; Pickett, Herbert M.; Sander, Stanley P.

    1989-01-01

    The dimerization products of the ClO + ClO reaction were investigated in a flowing chemical reactor using submillimeter wave spectroscopy. The major products were identified as the chlorine peroxide (Cl2O2) and chlorine dioxide (OClO). The rotational constants as well as a complete set of quartic centrifugal distortion constants were determined. The identification of the chlorine peroxide supports the earlier proposed ClO-dimer mechanisms, which partly explain the ozone hole formation during the Antarctic springtime.

  6. A Unified Approach for Modeling Inelastic Behavior of Structural Metals under Complex Cyclic Loadings.

    DTIC Science & Technology

    1977-05-01

    STRUCTURA——ETC (U) - UNCLASSIFIED MAY CERL—TR—M—214 NL construction engineering TECHNICAL REPORT M.214 research Respon~ to Cyclic Loading...this report are not to be used for advertising, publication, or promotional purposes. Citat ion of trade names does not constitute an off icial...indorsement or approval of the use of such commercial products. The findings of this report are not to be construed as an official Department of the Army

  7. Translation of structure-activity relationships from cyclic mixed efficacy opioid peptides to linear analogues.

    PubMed

    Anand, Jessica P; Porter-Barrus, Vanessa R; Waldschmidt, Helen V; Yeomans, Larisa; Pogozheva, Irina D; Traynor, John R; Mosberg, Henry I

    2014-01-01

    Most opioid analgesics used in the treatment of pain are mu opioid receptor (MOR) agonists. While effective, there are significant drawbacks to opioid use, including the development of tolerance and dependence. However, the coadministration of a MOR agonist with a delta opioid receptor (DOR) antagonist slows the development of MOR-related side effects, while maintaining analgesia. We have previously reported a series of cyclic mixed efficacy MOR agonist/DOR antagonist ligands. Here we describe the transfer of key features from these cyclic analogs to linear sequences. Using the linear MOR/DOR agonist, Tyr-DThr-Gly-Phe-Leu-Ser-NH2 (DTLES), as a lead scaffold, we replaced Phe(4) with bulkier and/or constrained aromatic residues shown to confer DOR antagonism in our cyclic ligands. These replacements failed to confer DOR antagonism in the DTLES analogs, presumably because the more flexible linear ligands can adopt binding poses that will fit in the narrow binding pocket of the active conformations of both MOR and DOR. Nonetheless, the pharmacological profile observed in this series, high affinity and efficacy for MOR and DOR with selectivity relative to KOR, has also been shown to reduce the development of unwanted side effects. We further modified our lead MOR/DOR agonist with a C-terminal glucoserine to improve bioavailability. The resulting ligand displayed high efficacy and potency at both MOR and DOR and no efficacy at KOR.

  8. Rotational spectroscopy of antipyretics: Conformation, structure, and internal dynamics of phenazone

    NASA Astrophysics Data System (ADS)

    Écija, Patricia; Cocinero, Emilio J.; Lesarri, Alberto; Fernández, José A.; Caminati, Walther; Castaño, Fernando

    2013-03-01

    The conformational and structural preferences of phenazone (antipyrine), the prototype of non-opioid pyrazolone antipyretics, have been probed in a supersonic jet expansion using rotational spectroscopy. The conformational landscape of the two-ring assembly was first explored computationally, but only a single conformer was predicted, with the N-phenyl and N-methyl groups on opposite sides of the pyrazolone ring. Consistently, the microwave spectrum evidenced a rotational signature arising from a single molecular structure. The spectrum exhibited very complicated fine and hyperfine patterns (not resolvable with any other spectroscopic technique) originated by the simultaneous coupling of the methyl group internal rotation and the spins of the two 14N nuclei with the overall rotation. The internal rotation tunnelling was ascribed to the C-CH3 group and the barrier height established experimentally (7.13(10) kJ mol-1). The internal rotation of the N-CH3 group has a lower limit of 9.4 kJ mol-1. The structure of the molecule was determined from the rotational parameters, with the phenyl group elevated ca. 25° with respect to the average plane of the pyrazolic moiety and a phenyl torsion of ca. 52°. The origin of the conformational preferences is discussed in terms of the competition between intramolecular C-H⋯N and C-H⋯O weak hydrogen bonds.

  9. On the detection of natural frequencies and mode shapes of submerged rotating disk-like structures from the casing

    NASA Astrophysics Data System (ADS)

    Presas, Alexandre; Valentin, David; Egusquiza, Eduard; Valero, Carme; Seidel, Ulrich

    2015-08-01

    To avoid resonance problems in rotating turbomachinery components such as impellers, it is of paramount importance to determine the natural frequencies of these parts when they are under operation. Nevertheless, most of these rotating structures are inaccessible and in some cases submerged and confined. To measure the natural frequencies of submerged impellers from the rotating frame is complicated, because sensors have to be well fixed, withstand with large pressure and centrifugal forces. Furthermore, the signals have to be transmitted to the stationary frame. For this reason it may be advantageous to measure the natural frequencies with sensors placed on the casing. In this paper, the analysis of rotating disk-like structures submerged and confined has been performed from the stationary frame. Previously, an analytical model to determine the natural frequencies and mode shapes of the disk from the rotating frame is presented. Once natural frequencies and mode shapes are obtained in the rotating frame, the transmission to the stationary frame has been deduced. A rotating disk test rig has been used for the experimental study. It consist of a rotating disk that has been excited from the rotating frame with a piezoelectric patch and it response has been measured from both rotating and stationary frame. Results shows that for rotating submerged structures in heavy fluids such as water, not only the structural modes of the rotating part are different than for rotating structures in air, but also the transmission from the rotating to the stationary frame.

  10. The Rotation-Vibration Structure of 12C

    NASA Astrophysics Data System (ADS)

    Gai, M.; Bijker, R.; Freer, M.; Kokalova, T.; Marin-Lambarri, D. J.; Wheldon, C.

    2014-12-01

    The newly measured high spin Jπ = 5- state at 22.4(2) MeV in 12C reported in this conference, fits very well to the predicted (ground state) rotational band of an oblate equilateral triangular spinning top with a D3h symmetry characterized by the sequence of states: 0+, 2+, 3- 4±, 5- with almost degenerate 4+ and 4- (parity doublet) states. Such a D3h symmetry was observed in triatomic molecules, and it is observed here for the first time in nuclear physics. We discuss a classification of other rotation-vibration bands in 12C such as the (0+) Hoyle band and the (1-) bending mode band and suggest measurements in search of the predicted ("missing") states that may shed new light on clustering in 12C and light nuclei. In particular, the observation (or non observation) of the predicted ("missing") states in the Hoyle band will allow us to conclude the geometrical arrangement of the three alpha particles composing the Hoyle state at 7.654 MeV in 12 C.

  11. Rotational structures and the wobbling mode in {sup 167}Ta

    SciTech Connect

    Hartley, D. J.; Ludington, A.; Pifer, R.; Seyfried, E. P.; Vanhoy, J. R.; Janssens, R. V. F.; Carpenter, M. P.; Lauritsen, T.; McCutchan, E. A.; Zhu, S.; Riedinger, L. L.; Darby, I. G.; Riley, M. A.; Wang, X.; Aguilar, A.; Chiara, C. J.; Chowdhury, P.; Lakshmi, S.; Shirwadkar, U.; Tandel, S. K.

    2011-06-15

    Excited states in the neutron-deficient nucleus {sup 167}Ta were studied through the {sup 120}Sn({sup 51}V,4n) reaction. Twelve rotational bands have been observed and the relative excitation energy of each sequence is now known owing to the multiple interband connections. Several quasineutron alignments were observed that aided in the quasiparticle assignments of these bands. The resulting interpretation is in line with observations in neighboring nuclei. Trends in the wobbling phonon energy seen in {sup 161,163,165,167}Lu and {sup 167}Ta are also discussed and particle-rotor model calculations (assuming constant moments of inertia) are found to be inconsistent with the experimental data.

  12. The rotational spectrum up to 1 THz and the molecular structure of thiomethylium, HCS+

    NASA Astrophysics Data System (ADS)

    Margulès, L.; Lewen, F.; Winnewisser, G.; Botschwina, P.; Müller, H. S. P.

    2003-06-01

    The rotational spectra of HCS+, DCS+, and HC34S+ have been investigated using a newly constructed ion cell in selected regions between 0.46 and 0.94 THz. 23 transitions covering the quantum numbers 10 <= J" <= 25 have been used in a combined fit together with previous data to improve the rotational and quartic centrifigal distortion constants B0 and D0, respectively. High J transitions have been measured specifically to obtain an estimate of the sextic distortion constant H0. Vibration rotation coupling constants alphai were obtained from coupled cluster calculations. They were used to determine a mixed experimental/ab initio equilibrium structure re.

  13. Large rotation FE transient analysis of piezolaminated thin-walled smart structures

    NASA Astrophysics Data System (ADS)

    Zhang, S. Q.; Schmidt, R.

    2013-10-01

    A geometrically nonlinear large rotation shell theory is proposed for dynamic finite element (FE) analysis of piezoelectric integrated thin-walled smart structures. The large rotation theory, which has six independent kinematic parameters but expressed by five nodal degrees of freedom (DOFs), is based on first-order shear deformation (FOSD) hypothesis. The two-dimensional (2D) FE model is constructed using eight-node quadrilateral shell elements with five mechanical DOFs per node and one electrical DOF per piezoelectric material layer with linear constitutive equations. The linear and nonlinear dynamic responses are determined by the central difference algorithm (CDA) and the Newmark method. The results are compared with those obtained by simplified nonlinear theories, as well as those reported in the literature. It is shown that the present large rotation theory yields considerable improvement if the structures undergo large displacements and rotations.

  14. Contribution of posterolateral corner structures to knee joint translational and rotational stabilities: a computational study.

    PubMed

    Kim, Yoon Hyuk; Purevsuren, Tserenchimed; Kim, Kyungsoo; Oh, Kwang-Jun

    2013-09-01

    It has been reported that posterolateral corner structures, including the lateral collateral ligament, the popliteus tendon, and the popliteofibular ligament, may play important roles in reducing external rotational and posterior translational instabilities. However, there are few studies focusing on the quantitative influence of posterolateral corner structures on knee joint stability, due to the difficulty of controlling experimental conditions. In this study, a knee model that included posterolateral corner structures was developed. It was validated by comparison to previous experimental studies using the posterior drawer test, dial test, and varus stress test. The posterior translation, external rotation, and varus rotation were then predicted in order to investigate the contribution of posterolateral corner structures to translational and rotational stabilities. Our results indicate that posterolateral corner structures, including the popliteofibular ligament and the popliteus tendon, could contribute to posterior translational and external rotational stabilities, as clinical observations had suggested. Therefore, the addition of posterolateral corner structures to knee joint models may improve the utility of such models.

  15. Some questions on the Coriolis force, the structure of rotational states and the IBM

    SciTech Connect

    Khoo, T.L.

    1980-01-01

    Participants in the Round Table Discussion at the International Conference on Band Structure and Nuclear Dynamics were to make editorial comments on what transpired during the conference. This paper contains comments of one panel member on questions which he feels were not addressed during the meeting. His comments concern the Coriolis force in rotating nuclei and its relation to the nucleon-nucleon interaction, the microscopic origin of rotational states, and the interacting boson model. (RWR)

  16. Fabrication of micro-rotating structure by micro reciprocated wire-EDM

    NASA Astrophysics Data System (ADS)

    Wang, Yukui; Chen, Xiang; Wang, Zhenlong; Li, Huichao; Liu, Hongzheng

    2016-11-01

    Micro rotating-structure manufacture has been largely carried out using a variety of processing methods. However, it is difficult to achieve the high-precise machining of the micro rotating structure due to the material constraints and the geometrical limitation of the free-form profile. This paper discusses the fabrication of micro-rotating structure using micro reciprocated wire electrical discharge machining (wire-EDM). To ensure machining accuracy, a gravity takeup for maintaining constant wire tension and a unit for suppressing the wire vibration are designed and fabricated, respectively. Besides, the effects of processing parameters on rotating groove width are investigated by conducting preliminary experiments, showing that high open voltage, discharge capacitance and revolving speed, and low discharge resistance and wire tension cause larger rotating groove width. Nevertheless, the rotating groove width firstly decreases with the reference voltage and feed rate increase in the initial stage and then increases when applying higher values. Based on the preliminary experiments, the proper processing parameters are determined and are used for machining micro bellows core-mould. Ultimately, the micro bellows core-mould is successfully machined by micro reciprocated wire-EDM, exhibiting high machining accuracy, excellent geometric shape and uniformity. Specifically, the machining errors along the axial direction and the radial direction of the micro bellows core-mould are less than 1.4 µm and 2.3 µm, respectively.

  17. Laser direct writing of rotationally symmetric high-resolution structures.

    PubMed

    Haefner, Matthias; Pruss, Christof; Osten, Wolfgang

    2011-11-01

    We present a laser direct writing system for the efficient fabrication of high-resolution axicon structures. The setup makes use of scanning beam interference lithography incorporated with a fringe locking scheme for tight fringe phase control and allows us to fabricate large area structures with a period down to 450 nm.

  18. Evolution of the deformation structure for welded joints of low-carbon steel at low-cyclic fatigue

    NASA Astrophysics Data System (ADS)

    Kibitkin, Vladimir V.; Solodushkin, Andrey I.; Pleshanov, Vasily S.

    2016-11-01

    The low-cyclic fatigue of welded joints of St3 steel was investigated by a digital image correlation (DIC) technique. Three stages of the deformation evolution are shown: (I) strain hardening, (II) localized plastic deformation band propagation, and (III) the necking stage. It has been found experimentally that material flow is accompanied by a few sets of fine deformation lines which can form deformation structures of various types such as hexagonal, quadro- and pentagonal ones where the last two play an adaptive role. A way of representation of mesoscale deformation structures as pseudo images is shown. Two pseudo images are first used to measure the deformation vector field by the DIC method. Such approach, in particular, gives new information about the deformation structure of Lüders bands.

  19. Rotational structure in the near-infrared absorption spectrum of ozone

    NASA Technical Reports Server (NTRS)

    Anderson, Stuart M.; Hupalo, Peter; Mauersberger, Konrad

    1993-01-01

    The lowest energy members of the near-IR absorption bands of ozone possess fine structure which is probably due to the rotation of the molecule in the upper vibronic state, suggesting that this state is metastable. A preliminary analysis of the structures as rotational subbands supports a recent theoretical assignment of the near-IR vibronic features to the 3A2 - 1A1 electronic transition. A binding energy of about 0.1 eV is inferred from the breakoff in the observed structure.

  20. Rotational structure in the near-infrared absorption spectrum of ozone

    NASA Technical Reports Server (NTRS)

    Anderson, Stuart M.; Hupalo, Peter; Mauersberger, Konrad

    1993-01-01

    The lowest energy members of the near-IR absorption bands of ozone possess fine structure which is probably due to the rotation of the molecule in the upper vibronic state, suggesting that this state is metastable. A preliminary analysis of the structures as rotational subbands supports a recent theoretical assignment of the near-IR vibronic features to the 3A2 - 1A1 electronic transition. A binding energy of about 0.1 eV is inferred from the breakoff in the observed structure.

  1. Identification and Structural Characterization of Naturally-Occurring Broad-Spectrum Cyclic Antibiotics Isolated from Paenibacillus

    NASA Astrophysics Data System (ADS)

    Knolhoff, Ann M.; Zheng, Jie; McFarland, Melinda A.; Luo, Yan; Callahan, John H.; Brown, Eric W.; Croley, Timothy R.

    2015-08-01

    The rise of antimicrobial resistance necessitates the discovery and/or production of novel antibiotics. Isolated strains of Paenibacillus alvei were previously shown to exhibit antimicrobial activity against a number of pathogens, such as E. coli, Salmonella, and methicillin-resistant Staphylococcus aureus (MRSA). The responsible antimicrobial compounds were isolated from these Paenibacillus strains and a combination of low and high resolution mass spectrometry with multiple-stage tandem mass spectrometry was used for identification. A group of closely related cyclic lipopeptides was identified, differing primarily by fatty acid chain length and one of two possible amino acid substitutions. Variation in the fatty acid length resulted in mass differences of 14 Da and yielded groups of related MSn spectra. Despite the inherent complexity of MS/MS spectra of cyclic compounds, straightforward analysis of these spectra was accomplished by determining differences in complementary product ion series between compounds that differ in molecular weight by 14 Da. The primary peptide sequence assignment was confirmed through genome mining; the combination of these analytical tools represents a workflow that can be used for the identification of complex antibiotics. The compounds also share amino acid sequence similarity to a previously identified broad-spectrum antibiotic isolated from Paenibacillus. The presence of such a wide distribution of related compounds produced by the same organism represents a novel class of broad-spectrum antibiotic compounds.

  2. Identification and Structural Characterization of Naturally-Occurring Broad-Spectrum Cyclic Antibiotics Isolated from Paenibacillus.

    PubMed

    Knolhoff, Ann M; Zheng, Jie; McFarland, Melinda A; Luo, Yan; Callahan, John H; Brown, Eric W; Croley, Timothy R

    2015-10-01

    The rise of antimicrobial resistance necessitates the discovery and/or production of novel antibiotics. Isolated strains of Paenibacillus alvei were previously shown to exhibit antimicrobial activity against a number of pathogens, such as E. coli, Salmonella, and methicillin-resistant Staphylococcus aureus (MRSA). The responsible antimicrobial compounds were isolated from these Paenibacillus strains and a combination of low and high resolution mass spectrometry with multiple-stage tandem mass spectrometry was used for identification. A group of closely related cyclic lipopeptides was identified, differing primarily by fatty acid chain length and one of two possible amino acid substitutions. Variation in the fatty acid length resulted in mass differences of 14 Da and yielded groups of related MS(n) spectra. Despite the inherent complexity of MS/MS spectra of cyclic compounds, straightforward analysis of these spectra was accomplished by determining differences in complementary product ion series between compounds that differ in molecular weight by 14 Da. The primary peptide sequence assignment was confirmed through genome mining; the combination of these analytical tools represents a workflow that can be used for the identification of complex antibiotics. The compounds also share amino acid sequence similarity to a previously identified broad-spectrum antibiotic isolated from Paenibacillus. The presence of such a wide distribution of related compounds produced by the same organism represents a novel class of broad-spectrum antibiotic compounds.

  3. Rotation and structure of FoF1-ATP synthase.

    PubMed

    Okuno, Daichi; Iino, Ryota; Noji, Hiroyuki

    2011-06-01

    F(o)F(1)-ATP synthase is one of the most ubiquitous enzymes; it is found widely in the biological world, including the plasma membrane of bacteria, inner membrane of mitochondria and thylakoid membrane of chloroplasts. However, this enzyme has a unique mechanism of action: it is composed of two mechanical rotary motors, each driven by ATP hydrolysis or proton flux down the membrane potential of protons. The two molecular motors interconvert the chemical energy of ATP hydrolysis and proton electrochemical potential via the mechanical rotation of the rotary shaft. This unique energy transmission mechanism is not found in other biological systems. Although there are other similar man-made systems like hydroelectric generators, F(o)F(1)-ATP synthase operates on the nanometre scale and works with extremely high efficiency. Therefore, this enzyme has attracted significant attention in a wide variety of fields from bioenergetics and biophysics to chemistry, physics and nanoscience. This review summarizes the latest findings about the two motors of F(o)F(1)-ATP synthase as well as a brief historical background.

  4. Hydrogen bond rotations as a uniform structural tool for analyzing protein architecture

    NASA Astrophysics Data System (ADS)

    Penner, Robert C.; Andersen, Ebbe S.; Jensen, Jens L.; Kantcheva, Adriana K.; Bublitz, Maike; Nissen, Poul; Rasmussen, Anton M. H.; Svane, Katrine L.; Hammer, Bjørk; Rezazadegan, Reza; Nielsen, Niels Chr.; Nielsen, Jakob T.; Andersen, Jørgen E.

    2014-12-01

    Proteins fold into three-dimensional structures, which determine their diverse functions. The conformation of the backbone of each structure is locally at each Cα effectively described by conformational angles resulting in Ramachandran plots. These, however, do not describe the conformations around hydrogen bonds, which can be non-local along the backbone and are of major importance for protein structure. Here, we introduce the spatial rotation between hydrogen bonded peptide planes as a new descriptor for protein structure locally around a hydrogen bond. Strikingly, this rotational descriptor sampled over high-quality structures from the protein data base (PDB) concentrates into 30 localized clusters, some of which correlate to the common secondary structures and others to more special motifs, yet generally providing a unifying systematic classification of local structure around protein hydrogen bonds. It further provides a uniform vocabulary for comparison of protein structure near hydrogen bonds even between bonds in different proteins without alignment.

  5. Hyperfine Structure in Rotational Spectra of Deuterated Molecules: the Hds and ND_3 Case Studies

    NASA Astrophysics Data System (ADS)

    Cazzoli, Gabriele; Puzzarini, Cristina

    2016-06-01

    The determination of hyperfine parameters (quadrupole-coupling, spin-spin coupling, and spin-rotation constants) is one of the aims of high-resolution rotational spectroscopy. These parameters are relevant not only from a spectroscopic point of view, but also from a physical and/or chemical viewpoint, as they might provide detailed information on the chemical bond, structure, etc. In addition, the hyperfine structure of rotational spectra is so characteristic that its analysis may help in assigning the spectra of unknown species. In astronomical observations, hyperfine structures of rotational spectra would allow us to gain information on column densities and kinematics, and the omission of taking them into account can lead to a misinterpretation of the line width of the molecular emission lines. Nevertheless, the experimental determination of hyperfine constants can be a challenge not only for actual problems in resolving hyperfine structures themselves, but also due to the lack of reliable estimates or the complexity of the hyperfine structure itself. It is thus important to be able to rely on good predictions for such parameters, which can nowadays be provided by quantum-chemical calculations. In fact, the fruitful interplay of experiment and theory will be demonstrated by means of two study cases: the hypefine structure of the rotational spectra of HDS and ND_3. From an experimental point of view, the Lamb-dip technique has been employed to improve the resolving power in themillimeter- and submillimeterwave frequency range by at least one order of magnitude, thus making it possible to perform sub-Doppler measurements as well as to resolve narrow hyperfine structures. Concerning theory, it will be demonstrated that high-level calculations can provide quantitative estimates for hyperfine parameters (quadrupole coupling constants, spin-rotation tensors, spin-spin couplings, etc.) and shown how theoretical predictions are often essential for a detailed analysis of

  6. The increasing unemployment gap between the low and high educated in West Germany. Structural or cyclical crowding-out?

    PubMed

    Klein, Markus

    2015-03-01

    This paper addresses trends in education-specific unemployment risks at labor market entry in West Germany from the mid-1970s to the present. In line with previous research it shows that vocationally qualified school-leavers have relatively lower unemployment risks than school-leavers with general education. Over time, the gap in unemployment risks between the low-educated and medium- and highly educated labor market entrants substantially widened for both sexes. The literature identifies two different mechanisms for this trend: structural or cyclical crowding out. While in the former scenario low-educated become increasingly unemployed due to an oversupply of tertiary graduates and displacement from above, in the latter their relative unemployment risk varies with the business cycle. The results provide evidence for cyclical rather than structural crowding-out in West Germany. Since macroeconomic conditions became generally worse over time, this strongly explains the widening unemployment gap between the low-educated and all other education groups. Copyright © 2014 Elsevier Inc. All rights reserved.

  7. An Event-Related Potentials Study of Mental Rotation in Identifying Chemical Structural Formulas

    ERIC Educational Resources Information Center

    Huang, Chin-Fei; Liu, Chia-Ju

    2012-01-01

    The purpose of this study was to investigate how mental rotation strategies affect the identification of chemical structural formulas. This study conducted event-related potentials (ERPs) experiments. In addition to the data collected in the ERPs, a Chemical Structure Conceptual Questionnaire and interviews were also admin-istered for data…

  8. The Visualization of Rotation in Diagrams of Three-Dimensional Structures.

    ERIC Educational Resources Information Center

    Seddon, G. M.; And Others

    1984-01-01

    Two experiments (one using models and diagrams, one using slides) were carried out to investigate how remedial instruction may be given to students who have difficulties in visualizing the diagrammatic representation of a three-dimensional structure after the structure has been rotated. (Author/BW)

  9. Evaluation of the structural integrity and extracellular matrix components of tracheal allografts following cyclical decellularization techniques: comparison of three protocols.

    PubMed

    Haykal, Siba; Soleas, John P; Salna, Michael; Hofer, Stefan O P; Waddell, Thomas K

    2012-08-01

    Tracheal reconstruction is indicated in cases of malignancy, traumatic injury, and subglottic or tracheal stenosis. Recent progress in airway transplantation has provided renewed optimism for potential solutions for defects involving more than half of the tracheal length in adults or one-third of the tracheal length in children. Biologic scaffolds derived from decellularized tissues and organs have shown great promise in tracheal allotransplantation, and cyclical decellularization techniques have been hypothesized as abrogating the need for immunosuppressive therapy. In this study, we performed a direct comparison of three decellularization protocols (Protocols A, B, and C) previously described in the literature, two of which were described in tracheal tissue (Protocols A and B). We concentrated on the immunogenicity within the epithelium and mucosa, quantified and qualified the extracellular matrix (ECM) components, and performed compliance measurements on large circumferential decellularized tracheal scaffolds following cyclical decellularization techniques using all three protocols. Quantitative measurements of glycosaminoglycans (GAGs) showed a significant decrease in the mucosal component following 17 cycles of all 3 protocols as well as a significant decrease of GAGs in the cartilaginous component following cycles 1, 9, and 17 of Protocol A and cycle 17 of Protocol C. Compliance measurements were also shown to be different between the protocols, with grafts becoming more compliant at physiologic pressures after cyclical decellularization with Protocols A and B and slightly less compliant but remaining similar to native trachea using Protocol C. Positive staining for anti-major histocompatibility complex Class I (anti-MHCI) and anti-MHCII remained within the submucosal glandular components despite multiple cycles of decellularization using all three protocols. This study illustrated that there are significant differences in ECM composition and resultant

  10. Rotating plasma structures in the cross-field discharge of Hall thrusters

    NASA Astrophysics Data System (ADS)

    Mazouffre, Stephane; Grimaud, Lou; Tsikata, Sedina; Matyash, Konstantin

    2016-09-01

    Rotating plasma structures, also termed rotating spokes, are observed in various types of low-pressure discharges with crossed electric and magnetic field configurations, such as Penning sources, magnetron discharges, negative ion sources and Hall thrusters. Such structures correspond to large-scale high-density plasma blocks that rotate in the E×B drift direction with a typical frequency on the order of a few kHz. Although such structures have been extensively studied in many communities, the mechanism at their origin and their role in electron transport across the magnetic field remain unknown. Here, we will present insights into the nature of spokes, gained from a combination of experiments and advanced particle-in-cell numerical simulations that aim at better understanding the physics and the impact of rotating plasma structures in the ExB discharge of the Hall thruster. As rotating spokes appear in the ionization region of such thrusters, and are therefore difficult to probe with diagnostics, experiments have been performed with a wall-less Hall thruster. In this configuration, the entire plasma discharge is pushed outside the dielectric cavity, through which the gas is injected, using the combination of specific magnetic field topology with appropriate anode geometry.

  11. Understanding and Predicting Profile Structure and Parametric Scaling of Intrinsic Rotation

    NASA Astrophysics Data System (ADS)

    Wang, Weixing

    2016-10-01

    It is shown for the first time that turbulence-driven residual Reynolds stress can account for both the shape and magnitude of the observed intrinsic toroidal rotation profile. Nonlinear, global gyrokinetic simulations using GTS of DIII-D ECH plasmas indicate a substantial ITG fluctuation-induced non-diffusive momentum flux generated around a mid-radius-peaked intrinsic toroidal rotation profile. The non-diffusive momentum flux is dominated by the residual stress with a negligible contribution from the momentum pinch. The residual stress profile shows a robust anti-gradient, dipole structure in a set of ECH discharges with varying ECH power. Such interesting features of non-diffusive momentum fluxes, in connection with edge momentum sources and sinks, are found to be critical to drive the non-monotonic core rotation profiles in the experiments. Both turbulence intensity gradient and zonal flow ExB shear are identified as major contributors to the generation of the k∥-asymmetry needed for the residual stress generation. By balancing the residual stress and the momentum diffusion, a self-organized, steady-state rotation profile is calculated. The predicted core rotation profiles agree well with the experimentally measured main-ion toroidal rotation. The validated model is further used to investigate the characteristic dependence of global rotation profile structure in the multi-dimensional parametric space covering turbulence type, q-profile structure and collisionality with the goal of developing physics understanding needed for rotation profile control and optimization. Interesting results obtained include intrinsic rotation reversal induced by ITG-TEM transition in flat-q profile regime and by change in q-profile from weak to normal shear.. Fluctuation-generated poloidal Reynolds stress is also shown to significantly modify the neoclassical poloidal rotation in a way consistent with experimental observations. Finally, the first-principles-based model is applied

  12. High-spin study of rotational structures in 72 Br

    NASA Astrophysics Data System (ADS)

    O'Leary, C. D.; Wadsworth, R.; Fallon, P.; Svensson, C. E.; Ragnarsson, I.; Appelbe, D. E.; Austin, R. A.; Ball, G. C.; Cameron, J. A.; Carpenter, M. P.; Clark, R. M.; Cromaz, M.; Deleplanque, M. A.; Diamond, R. M.; Hodgson, D. F.; Janssens, R. V.; Jenkins, D. G.; Kelsall, N. S.; Lane, G. J.; Lister, C. J.; Macchiavelli, A. O.; Sarantites, D.; Stephens, F. S.; Seweryniak, D.; Vetter, K.; Waddington, J. C.; Ward, D.

    2004-03-01

    High-spin states in 72 35 Br 37 were studied using the 40 Ca ( 36 Ar ,3pn ) reaction. The existing level scheme has been significantly modified and extended. Evidence has been found for a spin reassignment of -1ℏ to the previously observed negative-parity band, which carries implications for the interpretation of a signature inversion in this structure. One signature of the previously assigned positive-parity band is interpreted as negative parity and has been extended to Iπ = ( 22- ) and its signature partner has been observed up to Iπ = ( 19- ) for the first time. The remaining positive-parity band has been extended to Iπ = ( 29+ ) . A sequence of states observed to Iπ = ( 22+ ) may be the signature partner of this structure. Configurations have been assigned to each of these three structures through comparisons to cranked Nilsson-Strutinsky calculations.

  13. A Vision-Based Dynamic Rotational Angle Measurement System for Large Civil Structures

    PubMed Central

    Lee, Jong-Jae; Ho, Hoai-Nam; Lee, Jong-Han

    2012-01-01

    In this paper, we propose a vision-based rotational angle measurement system for large-scale civil structures. Despite the fact that during the last decade several rotation angle measurement systems were introduced, they however often required complex and expensive equipment. Therefore, alternative effective solutions with high resolution are in great demand. The proposed system consists of commercial PCs, commercial camcorders, low-cost frame grabbers, and a wireless LAN router. The calculation of rotation angle is obtained by using image processing techniques with pre-measured calibration parameters. Several laboratory tests were conducted to verify the performance of the proposed system. Compared with the commercial rotation angle measurement, the results of the system showed very good agreement with an error of less than 1.0% in all test cases. Furthermore, several tests were conducted on the five-story modal testing tower with a hybrid mass damper to experimentally verify the feasibility of the proposed system. PMID:22969348

  14. A vision-based dynamic rotational angle measurement system for large civil structures.

    PubMed

    Lee, Jong-Jae; Ho, Hoai-Nam; Lee, Jong-Han

    2012-01-01

    In this paper, we propose a vision-based rotational angle measurement system for large-scale civil structures. Despite the fact that during the last decade several rotation angle measurement systems were introduced, they however often required complex and expensive equipment. Therefore, alternative effective solutions with high resolution are in great demand. The proposed system consists of commercial PCs, commercial camcorders, low-cost frame grabbers, and a wireless LAN router. The calculation of rotation angle is obtained by using image processing techniques with pre-measured calibration parameters. Several laboratory tests were conducted to verify the performance of the proposed system. Compared with the commercial rotation angle measurement, the results of the system showed very good agreement with an error of less than 1.0% in all test cases. Furthermore, several tests were conducted on the five-story modal testing tower with a hybrid mass damper to experimentally verify the feasibility of the proposed system.

  15. Cyclic resistive switching effect in plasma electrolytically oxidized mesoporous Pt/TiO2 structures

    NASA Astrophysics Data System (ADS)

    Fullam, S.; Ray, N. J.; Karpov, E. G.

    2015-06-01

    Understanding the resistive switching phenomenon in metal oxide semiconductors is necessary in producing reliable resistive random access memory and other variable resistance devices. An alternative technique for fabricating resistive switching elements is presented. Using plasma electrolytic oxidation, 10-11 μ m thick oxide layers were galvanostatically grown on Ti substrates in a 3 M H2SO4 electrolyte. Analysis of the TiO2 layer by SEM, AFM, and XRD found the mesoporous titania surface to have a high ratio of rutile to anatase phases. The samples demonstrated pinched I-V hysteresis attributed to the resistive switching effect, when subjected to cyclic loading (±2.5, 1.6, 0.7 V; 23-736 μ Hz) at room temperature. Ratio with magnitude of 6 is reported for the resistance switching effect during 1.6 V 368 μ Hz loads.

  16. Association of diphenylguanidine molecules and quantum-chemical calculations of the structure of its cyclic dimers

    NASA Astrophysics Data System (ADS)

    Bureiko, S. F.; Koll, A.; Przeslawska, M.

    2004-07-01

    Quantum chemical calculations of N,N'-diphenylguanidine (DPhG) molecule by the semiempirical MNDO-PM3 and AMI methods, ab initio HF/3-21G method and DFT B3LYP/6-3 1G(d,p) method give the arguments in favour of existence of this molecule as the asymmetric tautomer with the C=N- basic centre and the proton-donor NH2 group. The results of JR and UV spectra, the dipole moments and the molecular weights determination of DPhG in low-polarity solvents support this conclusion and prove the formation of cyclic self-associates with two PhN-H...N(Ph)=C H-bonds in solutions. The predominant contribution of these dimers to self-association of DPhG in solution was supported also by the quantumchemical calculations.

  17. Evaluation of flawed composite structural components under static and cyclic loading. [fatigue life of graphite-epoxy composite materials

    NASA Technical Reports Server (NTRS)

    Porter, T. R.

    1979-01-01

    The effects of initial defects on the fatigue and fracture response of graphite-epoxy composite laminates are presented. The structural laminates investigated were a typical angle ply laminate, a polar/hoop wound pressure vessel laminate, and a typical engine fan blade laminate. Defects investigated were full and half penetration circular holes, full and half penetration slits, and countersink holes. The effects of the defect size and type on the static fracture strength, fatigue performance, and residual static strength are shown as well as the results of loadings on damage propagation in composite laminates. The data obtained were used to define proof test levels as a qualification procedure in composite structure subjected to cyclic loading.

  18. The Determination of Molecular Structure from Rotational Spectra

    DOE R&D Accomplishments Database

    Laurie, V. W.; Herschbach, D. R.

    1962-07-01

    An analysis is presented concerning the average molecular configuration variations and their effects on molecular structure determinations. It is noted that the isotopic dependence of the zero-point is often primarily governed by the isotopic variation of the average molecular configuration. (J.R.D.)

  19. Structural insights into conformational changes of a cyclic nucleotide-binding domain in solution from Mesorhizobium loti K1 channel

    PubMed Central

    Schünke, Sven; Stoldt, Matthias; Lecher, Justin; Kaupp, U. Benjamin; Willbold, Dieter

    2011-01-01

    Cyclic nucleotide-sensitive ion channels, known as HCN and CNG channels, are activated by binding of ligands to a domain (CNBD) located on the cytoplasmic side of the channel. The underlying mechanisms are not well understood. To elucidate the gating mechanism, structures of both the ligand-free and -bound CNBD are required. Several crystal structures of the CNBD from HCN2 and a bacterial CNG channel (MloK1) have been solved. However, for HCN2, the cAMP-free and -bound state did not reveal substantial structural rearrangements. For MloK1, structural information for the cAMP-free state has only been gained from mutant CNBDs. Moreover, in the crystal, the CNBD molecules form an interface between dimers, proposed to be important for allosteric channel gating. Here, we have determined the solution structure by NMR spectroscopy of the cAMP-free wild-type CNBD of MloK1. A comparison of the solution structure of cAMP-free and -bound states reveals large conformational rearrangement on ligand binding. The two structures provide insights on a unique set of conformational events that accompany gating within the ligand-binding site. PMID:21430265

  20. A secondary structural transition in the C-helix promotes gating of cyclic nucleotide-regulated ion channels.

    PubMed

    Puljung, Michael C; Zagotta, William N

    2013-05-03

    Cyclic nucleotide-regulated ion channels bind second messengers like cAMP to a C-terminal domain, consisting of a β-roll, followed by two α-helices (B- and C-helices). We monitored the cAMP-dependent changes in the structure of the C-helix of a C-terminal fragment of HCN2 channels using transition metal ion FRET between fluorophores on the C-helix and metal ions bound between histidine pairs on the same helix. cAMP induced a change in the dimensions of the C-helix and an increase in the metal binding affinity of the histidine pair. cAMP also caused an increase in the distance between a fluorophore on the C-helix and metal ions bound to the B-helix. Stabilizing the C-helix of intact CNGA1 channels by metal binding to a pair of histidines promoted channel opening. These data suggest that ordering of the C-helix is part of the gating conformational change in cyclic nucleotide-regulated channels.

  1. A fluorophore-labelled copper complex: crystal structure, hybrid cyclic water-perchlorate cluster and biological properties.

    PubMed

    Bhat, Satish S; Revankar, Vidyanand K; Shivalingegowda, Naveen; Lokanath, N K

    2017-09-01

    A fluorophore-labelled copper(II) complex, aquabis(dimethylformamide-κO)(perchlorato-κO)[2-(quinolin-2-yl)-1,3-oxazolo[4,5-f][1,10]phenanthroline]copper(II) perchlorate monohydrate, [Cu(ClO4)(C22H12N4O)(C3H7NO)2(H2O)]ClO4·H2O, has been synthesized and characterized. A cyclic hydrogen-bonded water-perchlorate anionic cluster, i.e. [(ClO4)2(H2O)2](2-), has been identified within the structure. Each cyclic anionic cluster unit is interconnected by hydrogen bonding to the cation. The cations join into an infinite hydrogen-bonded chain running in the [010] direction. Furthermore, interaction of the complex with calf-thymus DNA (CT-DNA) and cellular localization within the cells was explored. Spectroscopic studies indicate that the compound has a good affinity for DNA and stains the nucleus of the cells.

  2. Moire interferometry patterns for rotational alignment of structures

    NASA Astrophysics Data System (ADS)

    Heidari, Esmaeil; Harding, Kevin

    2016-08-01

    In some manufacturing applications the alignment of fine structures formed on the surface of a part such as micro-scribed patterns on solar panels can be critical to the panel performance. Variations in pattern uniformity may degrade the efficiency of the solar panel if the pattern deviates significantly from designed parameters. This paper will explore the use of moire patterns to interpret the angular alignment of such structures on 3 dimensional non-planar shapes. The moire interferometry pattern creates a beat between the scribed pattern and a reference pattern that is a function of both the shape of the part as well as the shape of the scribed pattern. Both the part shape variations and the patterns of interest are typically much smaller than can be seen visually. Similar challenges exist when inspecting specular models or testing low quality optics. The moire effect allows small displacements to be measured from patterns that are well below the resolution of the camera systems that are used to view the patterns. Issues such as the separation of the shape of the part from the alignment of the fine structure as well as resolution and robustness of the technique will be explored in this paper.

  3. Turbulent Compressible Convection with Rotation. Part 1; Flow Structure and Evolution

    NASA Technical Reports Server (NTRS)

    Brummell, Nicholas H.; Hurlburt, Neal E.; Toomre, Juri

    1996-01-01

    The effects of Coriolis forces on compressible convection are studied using three-dimensional numerical simulations carried out within a local modified f-plane model. The physics is simplified by considering a perfect gas occupying a rectilinear domain placed tangentially to a rotating sphere at various latitudes, through which a destabilizing heat flux is driven. The resulting convection is considered for a range of Rayleigh, Taylor, and Prandtl (and thus Rossby) numbers, evaluating conditions where the influence of rotation is both weak and strong. Given the computational demands of these high-resolution simulations, the parameter space is explored sparsely to ascertain the differences between laminar and turbulent rotating convection. The first paper in this series examines the effects of rotation on the flow structure within the convection, its evolution, and some consequences for mixing. Subsequent papers consider the large-scale mean shear flows that are generated by the convection, and the effects of rotation on the convective energetics and transport properties. It is found here that the structure of rotating turbulent convection is similar to earlier nonrotating studies, with a laminar, cellular surface network disguising a fully turbulent interior punctuated by vertically coherent structures. However, the temporal signature of the surface flows is modified by inertial motions to yield new cellular evolution patterns and an overall increase in the mobility of the network. The turbulent convection contains vortex tubes of many scales, including large-scale coherent structures spanning the full vertical extent of the domain involving multiple density scale heights. Remarkably, such structures align with the rotation vector via the influence of Coriolis forces on turbulent motions, in contrast with the zonal tilting of streamlines found in laminar flows. Such novel turbulent mechanisms alter the correlations which drive mean shearing flows and affect the

  4. Equilibrium structure and anharmonic potential constants of phosgene derived from rotational constants and electron diffraction intensity

    NASA Astrophysics Data System (ADS)

    Yamamoto, Satoshi; Nakata, Munetaka; Kuchitsu, Kozo

    1985-07-01

    The third-order anharmonic constants of phosgene are determined from the rotational constants of the six fundamental vibrational states, those of eight isotopic species, and the rz structure obtained from the electron diffraction intensity by analyzing the changes in the average structures. The equilibrium structure is obtained as r e(CCl = 1.7365(12) Å, r e( CO) = 1.1766(22) Å, and ∠ e(ClCCl) = 111.91(12)°.

  5. Behavior of the anterolateral structures of the knee during internal rotation.

    PubMed

    Lutz, C; Sonnery-Cottet, B; Niglis, L; Freychet, B; Clavert, P; Imbert, P

    2015-09-01

    Since the recent descriptions of the anterolateral ligament (ALL), the role played by the anterolateral peripheral structures in the rotational control of the knee is again being debated. The objective of this study was to identify the structures during internal tibial rotation and then to define their anatomical characteristics. We hypothesized that internal rotation would tighten several anatomical formations, both superficial and deep, with the ALL one part of these structures. Nine fresh-frozen cadaver knee specimens were studied. The anterolateral structures tightened were identified from superficial to deep at 30° of flexion. Each was selectively dissected, identifying its insertions and orientations, and measuring its size. The length variations of the ALL during internal tibial rotation were measured by applying a 30-N force using a dynamometric torque wrench at the tibiofibular mortise. The superficial structures tightened were the iliotibial tract and the Kaplan fibers. In internal tibial rotation, the Kaplan fibers held the iliotibial tract against the lateral epicondyle, allowing it to play the role of a stabilizing ligament. The Kaplan fibers were 73.11±19.09mm long (range, 63-82mm) and at their femoral insertion they were 12.1±1.61mm wide (range, 10-15mm). The deep structures tightened covered a triangular area including the ALL and the anterolateral capsule. The ALL was 39.11±3.4mm long (range, 35-46mm) in neutral rotation and 49.88±5.3mm long (range, 42-58mm) in internal rotation (p<0.005). Its femoral insertion area was narrow at 5.27±1.06mm (range, 3.5-7mm) and was mainly proximal and posterior at the lateral epicondyle. Its tibial insertion zone was wide, with a clearly differentiated anterior limit but a posterior limit confused with the joint capsule. In the vertical plane, this insertion was located 6.44±2.37mm (range, 2-9) below the joint space. This study demonstrates two distinct anterolateral tissue planes tightened during internal

  6. Interface structure of co-rotating interaction regions

    NASA Technical Reports Server (NTRS)

    Ogilvie, K. W.; Roelof, E. C.; Forsyth, R. J.

    1997-01-01

    Plasma and particle observations on Ulysses during its passes through the southern and northern heliosphere have revealed that, inside the streamer belt, the large-scale structure of the quiet global heliosphere is dominated by corotating interaction regions (CIRs). Therefore, considerable attention is now being given to the internal plasma structure of CIRs, and in particular, to the manifestations of the stream interfaces that should mark their origins as interactions between low speed solar wind (in the low-latitude streamer belt) and high speed solar wind (from the equatorial extensions of the high latitude polar coronal holes). The SWICS and HI-SCALE experiments on Ulysses combine plasma and energetic particle measurements that are of considerable utility for such studies because, between them, they cover the proton energy range from 10 eV to 5 MeV. These measurements are used, together with magnetic field data, to study the remarkable series of CIRs that occurred during the period beginning July 1992 and the end of 1993 as Ulysses rose from the ecliptic to a southern heliographic latitude of 48 deg. The structure of the regions between the forward and reverse shocks were previously analyzed in terms of the proton specific entropy argument log that should exhibit a discontinuous jump at the stream interface. It was claimed that the stream interface, defined with respect to specific entropy, is also associated with a discontinuity in energetic proton intensities. The energetic particle data (greater than 60 keV) and how they were ordered with respect to interfaces and with respect to the magnetic field were examined.

  7. Effect of paddy-upland rotation on methanogenic archaeal community structure in paddy field soil.

    PubMed

    Liu, Dongyan; Ishikawa, Hiroki; Nishida, Mizuhiko; Tsuchiya, Kazunari; Takahashi, Tomoki; Kimura, Makoto; Asakawa, Susumu

    2015-01-01

    Methanogenic archaea are strict anaerobes and demand highly reduced conditions to produce methane in paddy field soil. However, methanogenic archaea survive well under upland and aerated conditions in paddy fields and exhibit stable community. In the present study, methanogenic archaeal community was investigated in fields where paddy rice (Oryza sativa L.) under flooded conditions was rotated with soybean (Glycine max [L.] Merr.) under upland conditions at different rotation histories, by polymerase chain reaction (PCR)-denaturing gradient gel electrophoresis (DGGE) and real-time quantitative PCR methods targeting 16S rRNA and mcrA genes, respectively. Soil samples collected from the fields before flooding or seeding, during crop cultivation and after harvest of crops were analyzed. The abundance of the methanogenic archaeal populations decreased to about one-tenth in the rotational plots than in the consecutive paddy (control) plots. The composition of the methanogenic archaeal community also changed. Most members of the methanogenic archaea consisting of the orders Methanosarcinales, Methanocellales, Methanomicrobiales, and Methanobacteriales existed autochthonously in both the control and rotational plots, while some were strongly affected in the rotational plots, with fatal effect to some members belonging to the Methanosarcinales. This study revealed that the upland conversion for one or longer than 1 year in the rotational system affected the methanogenic archaeal community structure and was fatal to some members of methanogenic archaea in paddy field soil.

  8. Unravelling the Conformational Landscape of Nicotinoids: the Structure of Cotinine by Broadband Rotational Spectroscopy

    NASA Astrophysics Data System (ADS)

    Uriarte, Iciar; Ecija, Patricia; Cocinero, Emilio J.; Perez, Cristobal; Caballero-Mancebo, Elena; Lesarri, Alberto

    2015-06-01

    Alkaloids such as nicotine, cotinine or anabasine share a common floppy structural motif consisting of a two-ring assembly with a 3-pyridil methylamine skeleton. In order to investigate the structure-activity relationship of these biomolecules, structural studies with rotational resolution have been carried out for nicotine and anabasine in the gas phase, where these molecules can be probed in an "interaction-free" environment (no solvent or crystal-packing interactions). We hereby present a structural investigation of cotinine in a jet expansion using the chirped-pulse Fourier-transform microwave (CP-FTMW) spectrometer recently built at the University of the Basque Country (UPV-EHU). The rotational spectrum (6-18 GHz) reveals the presence of two different conformations. The conformational preferences of cotinine originate from the internal rotation of the two ring moieties, the detected species differing in a near 180° rotation of pyridine. The final structure is modulated by steric effects. J.-U. Grabow, S. Mata, J. L. Alonso, I. Peña, S. Blanco, J. C. López, C. Cabezas, Phys. Chem. Chem. Phys. 2011, 13, 21063. A. Lesarri, E. J. Cocinero, L. Evangelisti, R. D. Suenram, W. Caminati, J.-U. Grabow, Chem. Eur. J. 2010, 16, 10214.

  9. Solar Cycle Fine Structure and Surface Rotation from Ca II K-Line Time Series Data

    NASA Technical Reports Server (NTRS)

    Scargle, Jeff; Keil, Steve; Worden, Pete

    2011-01-01

    Analysis of three and a half decades of data from the NSO/AFRL/Sac Peak K-line monitoring program yields evidence for four components to the variation: (a) the solar cycle, with considerable fine structure and a quasi-periodicity of 122.4 days; (b) a stochastic process, faster than (a) and largely independent of it, (c) a quasi-periodic signal due to rotational modulation, and of course (d) observational errors (shown to be quite small). Correlation and power spectrum analyses elucidate periodic and aperiodic variation of these chromospheric parameters. Time-frequency analysis is especially useful for extracting information about differential rotation, and in particular elucidates the connection between its behavior and fine structure of the solar cycle on approximately one-year time scales. These results further suggest that similar analyses will be useful at detecting and characterizing differential rotation in stars from stellar light-curves such as those being produced at NASA's Kepler observatory.

  10. Three-dimensional vortex structures in a rotating dipolar Bose-Einstein condensate

    NASA Astrophysics Data System (ADS)

    Kishor Kumar, Ramavarmaraja; Sriraman, Thangarasu; Fabrelli, Henrique; Muruganandam, Paulsamy; Gammal, Arnaldo

    2016-08-01

    We study three-dimensional vortex lattice structures in purely dipolar Bose-Einstein condensate (BEC). By using the mean-field approximation, we obtain a stability diagram for the vortex states in purely dipolar BECs as a function of harmonic trap aspect ratio (λ) and dipole-dipole interaction strength (D) under rotation. Rotating the condensate within the unstable region leads to collapse while in the stable region furnishes stable vortex lattices of dipolar BECs. We analyse stable vortex lattice structures by solving the three-dimensional time-dependent Gross-Pitaevskii equation in imaginary time. Further, the stability of vortex states is examined by evolution in real-time. We also investigate the distribution of vortices in a fully anisotropic trap by increasing eccentricity of the external trapping potential. We observe the breaking up of the condensate in two parts with an equal number of vortices on each when the trap is sufficiently weak, and the rotation frequency is high.

  11. Cyclization Phenomena in the Sol-Gel Polymerization of a,w-Bis(triethoxysilyl)alkanes and Incorporation of the Cyclic Structures into Network Silsesquioxane Polymers

    SciTech Connect

    Alam, T.M.; Carpenter, J.P.; Dorhout, P.K.; Greaves, J.; Loy, D.A.; Shaltout, R.; Shea, K.J.; Small, J.H.

    1999-01-04

    Intramolecular cyclizations during acid-catalyzed, sol-gel polymerizations of ct,co- bis(tietioxysilyl)aWmes substintidly lengtien gelties formonomers witietiylene- (l), propylene- (2), and butylene-(3)-bridging groups. These cyclizations reactions were found, using mass spectrometry and %i NMR spectroscopy, to lead preferentially to monomeric and dimeric products based on six and seven membered disilsesquioxane rings. 1,2- Bis(triethoxysilyl)ethane (1) reacts under acidic conditions to give a bicyclic drier (5) that is composed of two annelated seven membered rings. Under the same conditions, 1,3- bis(triethoxysilyl)propane (2), 1,4-bis(triethoxysilyl)butane (3), and z-1,4- bis(triethoxysilyl)but-2-ene (10) undergo an intramolecular condensation reaction to give the six membemd and seven membered cyclic disilsesquioxanes 6, 7, and 11. Subsequently, these cyclic monomers slowly react to form the tricyclic dirners 8,9 and 12. With NaOH as polymerization catalyst these cyclic silsesquioxanes readily ~aeted to afford gels that were shown by CP MAS z%i NMR and infr=d spectroscopes to retain some cyclic structures. Comparison of the porosity and microstructwe of xerogels prepared from the cyclic monomers 6 and 7 with gels prepared directly from their acyclic precursors 2 and 3, indicate that the final pore structure of the xerogels is markedly dependent on the nature of the precursor. In addition, despite the fact that the monomeric cyclic disilsesquioxane species can not be isolated from 1-3 under basic conditions due to their rapid rate of gelation, spectroscopic techniques also detected the presence of the cyclic structures in the resulting polymeric gels.

  12. Asymptotically flat radiative space-times with boost-rotation symmetry: The general structure

    SciTech Connect

    Biicak, J.; Schmidt, B. )

    1989-09-15

    This paper deals for the first time with boost-rotation-symmetric space-times from a unified point of view. Boost-rotation-symmetric space-times are the only explicitly known exact solutions of the Einstein vacuum field equations which describe moving singularities or black holes, are radiative and asymptotically flat in the sense that they admit global, though not complete, smooth null infinity, as well as spacelike and timelike infinities. They very likely represent the exterior fields of uniformly accelerated sources in general relativity and may serve as tests of various approximation methods, as nontrivial illustrations of the theory of the asymptotic structure of radiative space-times, and as test beds in numerical relativity. Examples are the {ital C}-metric or the solutions of Bonnor and Swaminarayan. The space-times are defined in a geometrical manner and their global properties are studied in detail, in particular their asymptotic structure. It is demonstrated how one can construct any asymptotically flat boost-rotation-symmetric space-time starting from the boost-rotation-symmetric solution of the flat-space wave equation. The problem of uniformly accelerated sources in special relativity is also discussed. The radiative properties and specific examples of the boost-rotation-symmetric space-times will be analyzed in a following paper.

  13. Structural Insights into the Distinct Binding Mode of Cyclic Di-AMP with SaCpaA_RCK.

    PubMed

    Chin, Ko-Hsin; Liang, Juin-Ming; Yang, Jauo-Guey; Shih, Min-Shao; Tu, Zhi-Le; Wang, Yu-Chuang; Sun, Xing-Han; Hu, Nien-Jen; Liang, Zhao-Xun; Dow, J Maxwell; Ryan, Robert P; Chou, Shan-Ho

    2015-08-11

    Cyclic di-AMP (c-di-AMP) is a relatively new member of the family of bacterial cyclic dinucleotide second messengers. It has attracted significant attention in recent years because of the abundant roles it plays in a variety of Gram-positive bacteria. The structural features that allow diverse bacterial proteins to bind c-di-AMP are not fully understood. Here we report the biophysical and structural studies of c-di-AMP in complex with a bacterial cation-proton antiporter (CpaA) RCK (regulator of the conductance of K(+)) protein from Staphylococcus aureus (Sa). The crystal structure of the SaCpaA_RCK C-terminal domain (CTD) in complex with c-di-AMP was determined to a resolution of 1.81 Å. This structure revealed two well-liganded water molecules, each interacting with one of the adenine bases by a unique H2Olp-π interaction to stabilize the complex. Sequence blasting using the SaCpaA_RCK primary sequence against the bacterial genome database returned many CpaA analogues, and alignment of these sequences revealed that the active site residues are all well-conserved, indicating a universal c-di-AMP binding mode for CpaA_RCK. A proteoliposome activity assay using the full-length SaCpaA membrane protein indicated that c-di-AMP binding alters its antiporter activity by approximately 40%. A comparison of this structure to all other reported c-di-AMP-receptor complex structures revealed that c-di-AMP binds to receptors in either a "U-shape" or "V-shape" mode. The two adenine rings are stabilized in the inner interaction zone by a variety of CH-π, cation-π, backbone-π, or H2Olp-π interaction, but more commonly in the outer interaction zone by hydrophobic CH-π or π-π interaction. The structures determined to date provide an understanding of the mechanisms by which a single c-di-AMP can interact with a variety of receptor proteins, and how c-di-AMP binds receptor proteins in a special way different from that of c-di-GMP.

  14. Structure-Activity Relationship Studies of the Cyclic Depsipeptide Natural Product YM-254890, Targeting the Gq Protein.

    PubMed

    Zhang, Hang; Xiong, Xiao-Feng; Boesgaard, Michael W; Underwood, Christina R; Bräuner-Osborne, Hans; Strømgaard, Kristian

    2017-06-07

    Extracellular signals perceived by G protein-coupled receptors are transmitted via G proteins, and subsequent intracellular signaling cascades result in a plethora of physiological responses. The natural product cyclic depsipeptides YM-254890 and FR900359 are the only known compounds that specifically inhibit signaling mediated by the Gq subfamily. In this study we exploit a newly developed synthetic strategy for this compound class in the design, synthesis, and pharmacological evaluation of eight new analogues of YM-254890. These structure-activity relationship studies led to the discovery of three new analogues, YM-13, YM-14, and YM-18, which displayed potent and selective Gq inhibitory activity. This provides pertinent information for the understanding of the Gq inhibitory mechanism by this class of compounds and importantly provides a pathway for the development of labeled YM-254890 analogues. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  15. Structure of Trichamide, a Cyclic Peptide from the Bloom-Forming Cyanobacterium Trichodesmium erythraeum, Predicted from the Genome Sequence†

    PubMed Central

    Sudek, Sebastian; Haygood, Margo G.; Youssef, Diaa T. A.; Schmidt, Eric W.

    2006-01-01

    A gene cluster for the biosynthesis of a new small cyclic peptide, dubbed trichamide, was discovered in the genome of the global, bloom-forming marine cyanobacterium Trichodesmium erythraeum ISM101 because of striking similarities to the previously characterized patellamide biosynthesis cluster. The tri cluster consists of a precursor peptide gene containing the amino acid sequence for mature trichamide, a putative heterocyclization gene, an oxidase, two proteases, and hypothetical genes. Based upon detailed sequence analysis, a structure was predicted for trichamide and confirmed by Fourier transform mass spectrometry. Trichamide consists of 11 amino acids, including two cysteine-derived thiazole groups, and is cyclized by an N—C terminal amide bond. As the first natural product reported from T. erythraeum, trichamide shows the power of genome mining in the prediction and discovery of new natural products. PMID:16751554

  16. Effect of structure height on the drag reduction performance using rotating disk apparatus

    NASA Astrophysics Data System (ADS)

    Rashed, Musaab K.; Abdulbari, Hayder A.; Amran Mohd Salleh, Mohamad; Halim Shah Ismail, M.

    2017-02-01

    The drag reduction characteristics in a rotating disk apparatus were investigated by using structured disks with different riblet types and dimensions. Two disk types were fabricated with right angle triangular (RAT) grooves and space v-shape (SV) grooves, with six dimensions for each type. A high-accuracy rotating disk apparatus was fabricated and then used to investigate the turbulent drag reduction characterization of the disk in diesel fuel. In this work, the effects of several parameters are investigated; riblet types, riblet dimensions, and rotational disk speed (rpm) on the drag reduction performance. It was found that the surface structure of the disk reduced the drag, this was clearly seen from the comparison of torque values of smooth and structured disks. Drag reduction for structured disks was higher than that for smooth disks, and SV-grooves showed better drag reduction performance than RAT-grooves. In addition, it was observed that the drag reduction performance increased with decreasing groove height for both groove types. The maximum drag reduction achieved in this study was 37.368% for SV-groove at 1000 rpm, compared with 30% for RAT-groove, at the same rotational speed.

  17. A Review of a Rotation to Obtain Maximum Similarity and Simple Structure Among Factor Patterns.

    ERIC Educational Resources Information Center

    Jensema, Carl

    Under some circumstances, it is desirable to compare the factor patterns obtained from different factor analyses. To date, the best method of simultaneously achieving simple structure and maximum similarity is the technique devised by Bloxom (1968). This technique simultaneously rotates different factor patterns to maximum similarity and varimax…

  18. Parallel processing for nonlinear dynamics simulations of structures including rotating bladed-disk assemblies

    NASA Technical Reports Server (NTRS)

    Hsieh, Shang-Hsien

    1993-01-01

    The principal objective of this research is to develop, test, and implement coarse-grained, parallel-processing strategies for nonlinear dynamic simulations of practical structural problems. There are contributions to four main areas: finite element modeling and analysis of rotational dynamics, numerical algorithms for parallel nonlinear solutions, automatic partitioning techniques to effect load-balancing among processors, and an integrated parallel analysis system.

  19. Syntheses and Structural Characterizations of Iron(II) Complexes Containing Cyclic Diphosphine Ligands with Positioned Pendant Nitrogen Bases

    SciTech Connect

    Jacobsen, George M.; Shoemaker, R. K.; McNevin, Michael J.; Rakowski DuBois, Mary; DuBois, Daniel L.

    2007-09-24

    A series of new iron(II) complexes that contain cyclic diphosphine ligands with pendant amine bases, P2RN2R’, have been synthesized and characterized (where P2RN2R’ are substituted 1,5-diaza-3,7-diphosphacyclooctanes). These compounds include [Fe(P2PhN2Ph)(CH3CN)4](BF4)2 (1), cis-[Fe(CH3CN)2(P2PhN2Ph)2](BF4)2 (2a), cis-[Fe(CH3CN)2(P2CyN2Bz)2](BF4)2 (2b), cis-Fe(CH3CN)2(P2PhN2Bz)2](BF4)2 (2c), cis-Fe (P2PhN2Ph)2(Cl)2 (3), and trans-[HFe(CH3CN)(P2PhN2Ph)2](BF4), (4). The molecular structures of 1, 2b, and 4 have been confirmed by X-ray diffraction studies. For all complexes the cyclic diphosphine ligands contain one six-membered ring in a chair conformation and one six-membered ring in a boat conformation. For complex 4, the two rings that are in boat conformations result in N--H distances between the pendant amine nitrogens and the hydride ligand of 2.6 to 2.7 Å. Protonation of the pendant bases in complex 4 have been found to form several products. A structural assignment for a dominant protonated isomer has been assigned on the basis of 1H, 31P and 15N spectroscopic techniques. This work was supported by Grant CHE-0240106 from the National Science Foundation. D. L. D. acknowledges the support of the Office of Basic Energy Sciences of the Department of Energy, Chemical Sciences program. The Pacific Northwest National Laboratory is operated by Battelle for the US Department of Energy.

  20. Artificial Faraday rotation using a ring metamaterial structure without static magnetic field

    NASA Astrophysics Data System (ADS)

    Kodera, Toshiro; Sounas, Dimitrios L.; Caloz, Christophe

    2011-07-01

    A metamaterial structure composed of a periodic array of conductive rings including each a semiconductor-based isolator is experimentally shown to produce Faraday rotation. Due to the presence of the isolators, a unidirectional traveling-wave regime is established along the rings, generating rotating magnetic moments and hence emulating the phenomenon of electron spin precession. The metamaterial exhibits the same response as a magnetically biased ferrite or plasma, but without the need of any static magnetic field bias, and therefore, it is easily integrated in printed circuit technology.

  1. Effect of cyclic treatment on the formation of a fragmented structure in a sparingly alloyed martensitic steel

    NASA Astrophysics Data System (ADS)

    Tabatchikova, T. I.; Yakovleva, I. L.; Delgado Reina, S. Yu.; Plokhikh, A. I.

    2016-11-01

    Methods of metallography and transmission electron microscopy were used to study the structure of a high-alloy low-carbon steel of martensitic VKS-10 class subjected to cyclic treatment according to different regimes. It has been found that the warm deformation in the α state at 700°C causes the fragmentation of the structure; however, the decomposition of the α solid solution and the precipitation of coarse carbides leads to a significant decrease in the strength. It has been shown that 12 cycles of treatment, including austenitizing at 1000°C, rolling at 700°C, and subsequent γ → α transformation during rapid cooling do not lead to a noticeable fragmentation of the structure. It has been found that the deformation of the overcooled austenite by rolling carried out using 12 cycles in the range of temperatures of 700-500°C and subsequent γ → α transformation lead to the formation of a fragmented structure with a large fraction of fine grains with a size less than 0.5 μm. This treatment and the subsequent tempering at 530°C for 1 h allow us to increase the strength and hardness of the VKS-10 steel at an insignificant decrease in the plasticity.

  2. Life Prediction for a Structural Material under Cyclic Loads with Hold Times Using a Viscoplastic Constitutive Model.

    DTIC Science & Technology

    1984-12-31

    times. The six material parameters of the viscoplastic theory were S evaluated from a series of strain - controlled stabilized cyclic loading tests, and...fatigue. Two sets of low cycle :ati;ue life predictions were carried out and compared with experimental data. One in- Valved strain - controlled cyclic... strain for a strain -time 0e input that produces stress relaxation. Figures 2.22-2.30 illustrate the effects of strain controlled cyclic loading. For

  3. Gas turbine rotor/case structural response to rotating stall: Experimental documentation and analytical approach

    NASA Technical Reports Server (NTRS)

    Haley, P. J.

    1982-01-01

    The forcing functions and structural responses characterizing gas turbine rotor/case system vibration due to rotating stall in an axial flow compressor are described. Two data sets with fundamentally different response characteristics are presented; one is supersynchronous and the other subsynchronous. Conventional beam element rotor dynamics analysis is shown to be severely limited in its ability to predict these responses. A new analytical approach, which significantly increases structural response predictive capability for these phenomena, is briefly discussed.

  4. Shock modon: a new type of coherent structure in rotating shallow water.

    PubMed

    Lahaye, Noé; Zeitlin, Vladimir

    2012-01-27

    We show that a new type of coherent structure, a shock modon, exists in a rotating shallow water model at large Rossby numbers. It is a combination of an asymmetric vortex dipole with a stationary hydraulic jump. The structure is long living, despite the energy dissipation by the hydraulic jump, and moving along a circular path. Collisions of shock modons can be elastic, or lead to formation of shock tripoles.

  5. Probing the Structure, Pseudorotation, and Radial Vibrations of Cyclopentane by Femtosecond Rotational Raman Coherence Spectroscopy.

    PubMed

    Kowalewski, Philipp; Frey, Hans-Martin; Infanger, Daniel; Leutwyler, Samuel

    2015-11-12

    Femtosecond time-resolved Raman rotational coherence spectroscopy (RCS) is employed to determine accurate rotational, vibration–rotation coupling constants, and centrifugal distortion constants of cyclopentane (C5H10). Its lowest-frequency vibration is a pseudorotating ring deformation that interconverts 10 permutationally distinct but energetically degenerate "twist" minima interspersed by 10 "bent" conformers. While the individual twist and bent structures are polar asymmetric tops, the pseudorotation is fast on the time scale of external rotation, rendering cyclopentane a fluxionally nonpolar symmetric top molecule. The pseudorotational level pattern corresponds to a one-dimensional internal rotor with a pseudorotation constant Bps ≈ 2.8 cm(-1). The pseudorotational levels are significantly populated up to l = ± 13 at 298 K; <10% of the molecules are in the l = 0 level. The next-higher vibration is the “radial” ν23 ring deformation mode at 273 cm–1, which is far above the pseudorotational fundamental. Femtosecond Raman RCS measurements were performed in a gas cell at T = 293 K and in a pulsed supersonic jet at T ≈ 90 K. The jet cooling reduces the pseudorotational distribution to l < ±8 and eliminates the population of ν23, allowing one to determine the rotational constant as A0 = B0 = 6484.930(11) MHz. This value is ∼300 times more precise than the previous value. The fit of the RCS transients reveals that the rotation–pseudorotation coupling constant αe,psB = −0.00070(1) MHz is diminutive, implying that excitation of the pseudorotation has virtually no effect on the B0 rotational constant of cyclopentane. The smallness of αe,psB can be realized when comparing to the vibration–rotation coupling constant of the ν23 vibration, αe,23B = -9.547(1) MHz, which is about 104 times larger.

  6. In-flight investigation of a rotating cylinder-based structural excitation system for flutter testing

    NASA Technical Reports Server (NTRS)

    Vernon, Lura

    1993-01-01

    A research excitation system was test flown at the NASA Dryden Flight Research Facility on the two-seat F-16XL aircraft. The excitation system is a wingtip-mounted vane with a rotating slotted cylinder at the trailing edge. As the cylinder rotates during flight, the flow is alternately deflected upward and downward through the slot, resulting in a periodic lift force at twice the cylinder's rotational frequency. Flight testing was conducted to determine the excitation system's effectiveness in the subsonic, transonic, and supersonic flight regimes. Primary research objectives were to determine the system's ability to develop adequate force levels to excite the aircraft's structure and to determine the frequency range over which the system could excite structural modes of the aircraft. In addition, studies were conducted to determine optimal excitation parameters, such as sweep duration, sweep type, and energy levels. The results from the exciter were compared with results from atmospheric turbulence excitation at the same flight conditions. The comparison indicated that the vane with a rotating slotted cylinder provides superior results. The results from the forced excitation were of higher quality and had less variation than the results from atmospheric turbulence. The forced excitation data also invariably yielded higher structural damping values than those from the atmospheric turbulence data.

  7. Supramolecular structures and photoelectronic properties of the inclusion complex of a cyclic free-base porphyrin dimer and C60.

    PubMed

    Nobukuni, Hirofumi; Shimazaki, Yuichi; Uno, Hidemitsu; Naruta, Yoshinori; Ohkubo, Kei; Kojima, Takahiko; Fukuzumi, Shunichi; Seki, Shu; Sakai, Hayato; Hasobe, Taku; Tani, Fumito

    2010-10-11

    A cyclic free-base porphyrin dimer H4-CPD(Py) (CPD = cyclic porphyrin dimer) linked by butadiyne moieties bearing 4-pyridyl groups self-assembles to form a novel porphyrin nanotube in the crystalline state. The cyclic molecules link together through nonclassical C-H⋅⋅⋅N hydrogen bonds and π–π interactions of the pyridyl groups along the crystallographic a axis. H4-CPD(Py) includes a C60 molecule in its cavity in solution. In the crystal structure of the inclusion complex (C60⊂H4-CPD(Py)), the dimer “bites” a C60 molecule by tilting the porphyrin rings with respect to each other, and there are strong π–π interactions between the porphyrin rings and C60. The included C60 molecules form a zigzag chain along the crystallographic b axis through van der Waals contacts with each other. Femtosecond laser flash photolysis of C60⊂H4-CPD(Py) in the solid state with photoexcitation at 420 nm shows the formation of a completely charge-separated state {H4-CPD(Py)·+ + C60·−}, which decays with a lifetime of 470 ps to the ground state. The charge-carrier mobility of the single crystal of C60⊂H4-CPD(Py) was determined by flash photolysis time-resolved microwave conductivity (FP-TRMC) measurements. C60⊂H4-CPD(Py) has an anisotropic charge mobility (Σμ = 0.16 and 0.13 cm2 V(−1)  s(−1)) along the zigzag chain of C60 (which runs at 45° and parallel to the crystallographic b axis). To construct a photoelectrochemical cell, C60⊂H4-CPD(Py) was deposited onto nanostructured SnO2 films on a transparent electrode. The solar cell exhibited photovoltaic activity with an incident photon to current conversion efficiency of 17%. Copyright © 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  8. Vortex structures of rotating spin-orbit-coupled Bose-Einstein condensates

    SciTech Connect

    Zhou Xiangfa; Zhou Jing; Wu Congjun

    2011-12-15

    We consider the quasi-two-dimensional two-component Bose-Einstein condensates with Rashba spin-orbit (SO) coupling in a rotating trap. The rotation angular velocity couples to the mechanical angular momentum, which contains a noncanonical part arising from SO coupling. The effects of an external Zeeman term favoring spin polarization along the radial direction is also considered, which has the same form as the noncanonical part of the mechanical angular momentum. The rotating condensate exhibits a variety of rich structures by varying the strengths of the trapping potential and interaction. With a strong trapping potential, the condensate exhibits a half-quantum vortex-lattice configuration. Such a configuration is driven to the normal one by introducing the external radial Zeeman field. In the case of a weak trap potential, the condensate exhibits a multidomain pattern of plane-wave states under the external radial Zeeman field.

  9. Rotational structure of the five lowest frequency fundamental vibrational states of dimethylsulfoxide

    NASA Astrophysics Data System (ADS)

    Cuisset, Arnaud; Drumel, Marie-Aline Martin; Hindle, Francis; Mouret, Gaël; Sadovskií, Dmitrií A.

    2013-10-01

    We report on the successful extended analysis of the high-frequency (200-700 GHz) part of the gas phase (sub)mm-wave spectra of dimethylsulfoxide (DMSO). The spectrum was recorded at 100 kHz resolution using a solid state subTHz spectrometer. The five lowest energy fundamental vibrational states of DMSO with frequencies below 400 cm-1 were observed as sidebands along with the main 0←0 band. Neglecting the internal rotation of methyls, our rotational Hamiltonian reproduced the spectrum to the subMHz accuracy. We have found that the asymmetric bending state ν23 is the only low frequency fundamental vibrational state with the "anomalous" rotational structure uncovered in Cuisset et al. [1]. dmsomw 2013-09-04 15:03

  10. A ball-bearing structured triboelectric nanogenerator for nondestructive damage and rotating speed measurement

    NASA Astrophysics Data System (ADS)

    Li, Xiao Hui; Han, Chang Bao; Jiang, Tao; Zhang, Chi; Wang, Zhong Lin

    2016-02-01

    A ball-bearing structure based triboelectric nanogenerator (B-TENG) with interdigitative-electrodes was developed that can not only collect energy from rotational kinetic energy, but also serve as a self-powered and multifunctional sensor. The B-TENG relies on the rolling electrification between PTFE balls on Cu interdigitative-electrodes, which delivers an open-circuit voltage of ∼40 V and a short-circuit current of ∼1.2 μA at a rotating speed of 300 rpm for 4 mm PTFE balls. Using the output signals of B-TENG, a nondestructive detection for the damage of PTFE balls was realized without demounting the bearing. Besides, based on the periodic signals produced from B-TENG, the rotation speed of ball-bearing can be obtained according to the time difference between several cycles.

  11. A ball-bearing structured triboelectric nanogenerator for nondestructive damage and rotating speed measurement.

    PubMed

    Li, Xiao Hui; Han, Chang Bao; Jiang, Tao; Zhang, Chi; Wang, Zhong Lin

    2016-02-26

    A ball-bearing structure based triboelectric nanogenerator (B-TENG) with interdigitative-electrodes was developed that can not only collect energy from rotational kinetic energy, but also serve as a self-powered and multifunctional sensor. The B-TENG relies on the rolling electrification between PTFE balls on Cu interdigitative-electrodes, which delivers an open-circuit voltage of ∼40 V and a short-circuit current of ∼1.2 μA at a rotating speed of 300 rpm for 4 mm PTFE balls. Using the output signals of B-TENG, a nondestructive detection for the damage of PTFE balls was realized without demounting the bearing. Besides, based on the periodic signals produced from B-TENG, the rotation speed of ball-bearing can be obtained according to the time difference between several cycles.

  12. Resistance of three-layered structures to static and cyclic bending

    NASA Astrophysics Data System (ADS)

    Bareishis, I. P.; Mikul'skas, A. V.; Paulauskas, V. V.

    1987-09-01

    The above studies of two types of three-layer structural elements showed that the types have different resistances to static deformation in bending. Regardless of the materials, the use of structures which are symmetrical in regard to stiffness makes it possible to obtain a stiffness and strength for the structure which are 10-15% lower than the stiffness and strength of the external plates if the thickness of the latter does not account for more than 25% of the thickness of the structure. This finding, in turn, permits a substantial reduction in the weight of the structure by the use of a lower-density material for the internal layer. Resistance to static bending is determined mainly by the resistance of the structure to shear stresses. The mechanism of fatigue fracture differs appreciably from the fracture mechanism in static deformation. Regardless of the thickness of the structural elements, fatigue fracture for both types of structure occurs as a result of the acting normal compressive stresses. The endurance limit of the hybrid structure is determined by the fatigue resistance of the external layers, and its value is nearly equal to the resistance of the "pure" materials.

  13. Rotating columns: relating structure-from-motion, accretion/deletion, and figure/ground.

    PubMed

    Froyen, Vicky; Feldman, Jacob; Singh, Manish

    2013-08-14

    We present a novel phenomenon involving an interaction between accretion deletion, figure-ground interpretation, and structure-from-motion. Our displays contain alternating light and dark vertical regions in which random-dot textures moved horizontally at constant speed but in opposite directions in alternating regions. This motion is consistent with all the light regions in front, with the dark regions completing amodally into a single large surface moving in the background, or vice versa. Surprisingly, the regions that are perceived as figural are also perceived as 3-D volumes rotating in depth (like rotating columns)-despite the fact that dot motion is not consistent with 3-D rotation. In a series of experiments, we found we could manipulate which set of regions is perceived as rotating volumes simply by varying known geometric cues to figure ground, including convexity, parallelism, symmetry, and relative area. Subjects indicated which colored regions they perceived as rotating. For our displays we found convexity to be a stronger cue than either symmetry or parallelism. We furthermore found a smooth monotonic decay of the proportion by which subjects perceive symmetric regions as figural, as a function of their relative area. Our results reveal an intriguing new interaction between accretion-deletion, figure-ground, and 3-D motion that is not captured by existing models. They also provide an effective tool for measuring figure-ground perception.

  14. Structure and internal rotation dynamics of the acetone-neon complex studied by microwave spectroscopy

    NASA Astrophysics Data System (ADS)

    Gao, Jiao; Seifert, Nathan A.; Thomas, Javix; Xu, Yunjie; Jäger, Wolfgang

    2016-12-01

    The microwave spectra of the van der Waals complexes acetone-20Ne and acetone-22Ne were measured using a cavity-based supersonic jet Fourier-transform microwave spectrometer in the region from 5 to 18 GHz. For these two isotopologues, both c- and weaker a-type transitions were observed. The transitions are split into multiplets due to the internal rotation of the two methyl groups in acetone. Initial electronic structure calculations were performed at the MP2/6-311++g (2d, p) level of theory and the internal rotation barrier height of the methyl groups was calculated to be ∼2.8 kJ/mol. The ab initio rotational constants were the basis for the spectroscopic searches, but the multiplet structures and floppiness of the complex made the quantum number assignment very difficult. The assignment was finally achieved with the aid of constructing closed frequency loops and predicting internal rotation splittings using the XIAM internal rotation program. The acetone methyl group tunneling barrier height was determined experimentally to be 3.10(6) kJ mol-1 [259(5) cm-1] in the acetone-Ne complex, which is lower than in the acetone monomer but comparable to the acetone-Ar complex (Kang et al., 2002). Experimental data and high-level CCSD(T)/aug-cc-pVTZ calculations suggest that the Ne atom lies directly above the plane formed by the carbonyl group and the two carbon-carbon bonds, which is different than the slightly offset position found previously in the acetone-Ar complex. Additionally, ab initio calculations and Quantum Theory of Atoms in Molecules analyses were used to analyze the methyl internal rotation motions in acetone and acetone-Ne.

  15. Turbulent statistics and flow structures in spanwise-rotating turbulent plane Couette flows

    NASA Astrophysics Data System (ADS)

    Gai, Jie; Xia, Zhenhua; Cai, Qingdong; Chen, Shiyi

    2016-09-01

    A series of direct numerical simulations of spanwise-rotating turbulent plane Couette flows at a Reynolds number of 1300 with rotation numbers Ro between 0 and 0.9 is carried out to investigate the effects of anticyclonic rotation on turbulent statistics and flow structures. Several typical turbulent statistics are presented, including the mean shear rate at the centerline, the wall-friction Reynolds number, and volume-averaged kinetic energies with respect to the secondary flow field, turbulent field, and total fluctuation field. Our results show that the rotation changes these quantities in different manners. Volume-averaged balance equations for kinetic energy are analyzed and it turns out that the interaction term acts as a kinetic energy bridge that transfers energy from the secondary flow to the turbulent fluctuations. Several typical flow regimes are identified based on the correlation functions across the whole channel and flow visualizations. The two-dimensional roll cells are observed at weak rotation Ro=0.01 , where alternant clustering of vortices appears. Three-dimensional roll cells emerge around Ro≈0.02 , where the clustering of vortices shows the meandering and bifurcating behavior. For moderate rotation 0.07 ≲Ro≲0.36 , well-organized structures are observed, where the herringbonelike vortices are clustered between streaks from the top view of three-dimensional flow visualization and form annuluses. More importantly, the vortices are rather confined to one side of the walls when Ro≤0.02 and are inclined from the bottom to upper walls when Ro≥0.07 .

  16. Near-infrared Structure of Fast and Slow-rotating Disk Galaxies

    NASA Astrophysics Data System (ADS)

    Schechtman-Rook, Andrew; Bershady, Matthew A.

    2014-11-01

    We investigate the stellar disk structure of six nearby edge-on spiral galaxies using high-resolution JHK s-band images and three-dimensional radiative transfer models. To explore how mass and environment shape spiral disks, we selected galaxies with rotational velocities between 69 km s-1 structure. Of the fast-rotating (V rot > 150 km s-1) galaxies, only NGC 4013 has the super-thin+thin+thick nested disk structure seen in NGC 891 and the Milky Way, albeit with decreased oblateness, while NGC 1055, a disturbed massive spiral galaxy, contains disks with hz <~ 200 pc. NGC 4565, another fast-rotator, contains a prominent ring at a radius ~5 kpc but no super-thin disk. Despite these differences, all fast-rotating galaxies in our sample have inner truncations in at least one of their disks. These truncations lead to Freeman Type II profiles when projected face-on. Slow-rotating galaxies are less complex, lacking inner disk truncations and requiring fewer disk components to reproduce their light distributions. Super-thin disk components in undisturbed disks contribute ~25% of the total K s-band light, up to that of the thin-disk contribution. The presence of super-thin disks correlates with infrared flux ratios; galaxies with super-thin disks have f{K_s}/f60 μ m ≤ 0.12 for integrated light, consistent with super-thin disks being regions of ongoing star-formation. Attenuation-corrected vertical color gradients in (J - K s) correlate with the observed disk structure and are consistent with population gradients with young-to-intermediate ages closer to the mid-plane, indicating that disk heating—or cooling—is a ubiquitous phenomenon.

  17. Electrochemical behavior of polyamides with cyclic disulfide structure and their application to positive active material for lithium secondary battery

    NASA Astrophysics Data System (ADS)

    Tsutsumi, Hiromori; Oyari, Yoshiaki; Onimura, Kenjiro; Oishi, Tsutomu

    Polyamides (DTA-I, DTA-II, and DTA-III) containing cyclic disulfide structure were prepared by condensation between 1,2-dithiane-3,6-dicarboxylic acid (DTA) and alkyl diamine, NH 2-(CH 2) n-NH 2 (DTA-I; n=4, DTA-II; n=6, DTA-III; n=8) and their application to positive active material for lithium secondary batteries was investigated. Cyclic voltammetry (CV) measurements under slow sweep rate (0.5 mV s -1) with a carbon paste electrode containing the polyamide (DTA-I, DTA-II, or DTA-III) were performed. The results indicated that the polyamides were electroactive in the organic electrolyte solution (propylene carbonate (PC)-1,2-dimethoxyethane (DME), 1:1 by volume containing lithium salt, such as LiClO 4). The responses based on the redox of the disulfide bonds in the polyamide were observed. Test cells, Li/PC-DME (1:1. by volume) with 1 mol dm -3 LiClO 4/the polyamide cathode, were constructed and their performance was tested under constant current charge/discharge condition. The average capacity of the test cells with the DTA-III cathode was 64.3 Ah kg -1 of cathode (135 Wh kg -1 of cathode, capacity (Ah kg -1) of the cathode×average cell voltage (2.10 V)). Performance of the cell with linear polyamide containing disulfide bond (-CO-(CH 2) 2-S-S-(CH 2) 2-CONH-(CH 2) 8-NH-, GTA-III) was also investigated and the average capacity was 56.8 Ah kg -1 of cathode (100 Wh kg -1 of cathode, capacity (Ah kg -1) of the cathode×average cell voltage (1.76 V)). Cycle efficiency of the test cell with the DTA-III cathode was higher than that with the GTA-III cathode.

  18. Intermittent cyclical etidronate treatment maintains the mass, structure and the mechanical property of bone in ovariectomized rats.

    PubMed

    Katsumata, T; Nakamura, T; Ohnishi, H; Sakurama, T

    1995-06-01

    We examined the mechanical properties of rat bones treated with etidronate intermittent cyclic treatment (etidronate-ICT). Fifty Fisher rats, 7 months of age, underwent ovariectomy (OVX; n = 40) or sham operation (n = 10). The OVX rats were assigned to 4 groups injected with etidronate at the respective dose of 0, 2, 4, or 8 mg/kg of body weight (bw) 5 days each week for 2 weeks, followed by a 10-week period of no treatment. This regimen was repeated for 48 weeks. At the end of the treatment period, the ultimate bending strength and structural stiffness of the femoral midshaft in the OVX-alone group were not reduced compared with the values of the sham group, while those in the etidronate-treated groups were significantly larger than the values of the OVX group. The compressive stiffness and strength of the vertebral bodies specimens prepared from L3 and L5 vertebrae were markedly decreased in the OVX group compared with those in the sham group, but the values in the etidronate-treated groups were maintained at the same levels as those in the sham group. Mechanical properties at the tissue level, such as elastic modulus and material strength of the femoral cortex, were increased in etidronate-treated groups compared with the OVX group. The flexural modulus was also increased. The compressive elastic modulus of vertebral body in treated groups was preserved at the same level as that in the sham group. These results clearly demonstrate that in ovariectomized rats long-term etidronate intermittent cyclic treatment preserves the mechanical properties both at the whole bone and the tissue level.

  19. Dislocation structures in the bands of localized cyclic plastic strain in austenitic 316L and austenitic-ferritic duplex stainless steels

    SciTech Connect

    Kruml, T.; Polak, J.; Obrtlik, K.; Degallaix, S.

    1997-12-01

    Dislocation structures in bands corresponding to cyclic strain localization have been studied in two types of stainless steels, single phase austenitic 316L steel and two-phase austenitic-ferritic duplex steel. Dislocation structures are documented in thin foils oriented approximately perpendicular to the active slip plane of individual grains and parallel to the primary Burgers vector. Persistent slip bands, with the structure more or less reminiscent of the well-known ladder structure, were found in austenitic grains of both steels. These bands can be correlated with the distinct surface relief consisting of extrusions, intrusions and shallow surface cracks in austenitic grains were found. The distribution of the wall and labyrinth structure embedded in the matrix structure in ferritic grains, which was proposed to be responsible for the localization of the cyclic strain, however, does not correspond to the distribution of the distinct surface slip lines on the surface.

  20. e-/e+ Accelerating Structure with Cyclic Variation of Azimuth Asymmetry

    SciTech Connect

    Krasnykh, A.; /SLAC

    2007-03-05

    A classical electron/positron accelerating structure is a disk-loaded cylindrical waveguide. The accelerator structure here has azimuth symmetry. The proposed structure contains a disk-loaded cylindrical waveguide where there is a periodical change of RF-field vs. azimuth. The modulation deforms the rf-field in such a manner that the accelerated particles undergo transverse focusing forces. The new class of accelerator structures covers the initial part of e+/e- linacs where a bunch is not rigid and additional transverse focusing fields are necessary. We discuss a bunch formation with a high transverse aspect ratio in the proposed structure and particularly in the photoinjector part of a linac.

  1. Methods of determining the margin of cyclic crack resistance of metal structures for hoisting machinery

    NASA Astrophysics Data System (ADS)

    Antsev, V. Yu; Tolokonnikov, A. S.; Vorobev, A. V.; Sakalo, V. I.

    2017-02-01

    In the course of manufacturing and operation, there can appear cracks in load-carrying metal structures which are hard to be detected till a definite moment. That is why in the course of designing metal structures, it is necessary to ensure their durability during possible existence of cracks up to the next routine inspection of a structure. For the prognostication of the durability of a structure with a crack, a research of coefficients of stress intensity on end-element models with crack-like defects of different length is carried out. As a result of this, a procedure for the definition of crack-resistance resource allowing the supposition of safe operation of a metal structure with a crack within the limits of recurrent routine works is developed.

  2. Exact solution to the problem of N bodies forming a multi-layer rotating structure.

    PubMed

    Smulsky, Joseph J

    2015-01-01

    Exact solutions to the problem of the Newtonian gravitational interaction of N material points moving around N 2 concentric circular orbits are considered. Each circular orbit contains N 3 axisymmetrically located bodies having identical masses. The structure as a whole rotates around its symmetry axis. Such structures are identical to the homographic-dynamics configurations, or planar central configurations, known from literature. Conceptually, those structures can be considered as structures formed by mutually embedded polygons with point bodies placed at polygon vortices. For structures involving less than 20 bodies, solutions were obtained using Hamiltonian-mechanics methods. In the study, the forces acting on each body in the rotating structure from the side of all other bodies were found. The differential motion equations of the bodies were reduced to a system of linear algebraic equations for the body masses. Solutions in various forms were obtained. For specifying the initial parameters and for calculating all other characteristics of the structures, a computer program RtCrcSt2.for has been developed. Structures comprising up to one million bodies have been calculated. Graphical images of obtained structures are presented, and their properties are described. Stability problems for examined structures are considered, and possible application of obtained results to celestial- and space-mechanics problems is discussed.

  3. Similarity recognition of molecular structures by optimal atomic matching and rotational superposition.

    PubMed

    Helmich, Benjamin; Sierka, Marek

    2012-01-15

    An algorithm for similarity recognition of molecules and molecular clusters is presented which also establishes the optimum matching among atoms of different structures. In the first step of the algorithm, a set of molecules are coarsely superimposed by transforming them into a common reference coordinate system. The optimum atomic matching among structures is then found with the help of the Hungarian algorithm. For this, pairs of structures are represented as complete bipartite graphs with a weight function that uses intermolecular atomic distances. In the final step, a rotational superposition method is applied using the optimum atomic matching found. This yields the minimum root mean square deviation of intermolecular atomic distances with respect to arbitrary rotation and translation of the molecules. Combined with an effective similarity prescreening method, our algorithm shows robustness and an effective quadratic scaling of computational time with the number of atoms.

  4. The structure and molecular mechanics calculations of the cyclic (1 → 2)-β- D-glucan secreted by Rhizobium tropici CIAT 899

    NASA Astrophysics Data System (ADS)

    Gil Serrano, Antonio M.; Franco-Rodríguez, Guillermo; González-Jiménez, Isabel; Tejero-Mateo, Pilar; Molina, José Molina; Dobado, J. A.; Megías, Manuel; Romero, Maria Jesús

    1993-12-01

    The structure of the extracellular cyclic (1 → 2)-β- D-glucan secreted by Rhizobium tropici CIAT 899 has been studied by methylation analysis, 1D and 2D NMR experiments, HPLC and FAB-MS. Molecular mechanics (MM2) and theoretical 3JHH coupling constants calculations were performed.

  5. Rotational spectra and gas phase structure of the maleimide - Formic acid doubly hydrogen bonded dimer

    NASA Astrophysics Data System (ADS)

    Pejlovas, Aaron M.; Kukolich, Stephen G.

    2016-03-01

    Rotational transitions were measured for the maleimide - formic acid doubly hydrogen bonded dimer using a Flygare-Balle type pulsed-beam Fourier transform microwave spectrometer. No splittings caused by possible concerted double proton tunneling motion were observed. Experimental rotational constants (MHz), quadrupole coupling constants (MHz), and centrifugal distortion constants (kHz) were determined for the parent and three deuterium substituted isotopologues. The values for the parent are A = 2415.0297(10), B = 784.37494(38), C = 592.44190(33), DJ = 0.0616(64), DJK = -0.118(35), DK = -1.38(15), 1.5χaa = 2.083(14), and 0.25(χbb-χcc) = 1.1565(29). The hydrogen bond lengths were determined using a nonlinear least squares structure fitting program. Rotational constants for this complex are consistent with a planar structure, with an inertial defect of Δ = -0.528 amu Å2. The B3LYP calculation yielded rotational constants within 0.1% of the experimental values.

  6. Rotational spectra and conformational structures of 1-phenyl-2-propanol, methamphetamine, and 1-phenyl-2-propanone.

    PubMed

    Tubergen, M J; Lavrich, R J; Plusquellic, D F; Suenram, R D

    2006-12-14

    Microwave spectra have been recorded for 1-phenyl-2-propanol, methamphetamine, and 1-phenyl-2-propanone from 11 to 24 GHz using a Fourier-transform microwave spectrometer. Only one spectrum from a single conformational isomer was observed for each species. The rotational transitions in the spectrum of 1-phenyl-2-propanone were split into separate transitions arising from the A- and E-torsional levels of the methyl rotor. The fit of the E-state transitions to a "high-barrier" internal rotation Hamiltonian determines V3 = 238(1) cm-1 and rotor-axis angles of thetaa = 87.7(5) degrees, thetab = 50.0(5) degrees, and thetac = 40.0(5) degrees. Ab initio optimizations (MP2/6-31G**) and single-point calculations (MP2/6-311++G**) were used to model the structures of 1-phenyl-2-propanol, methamphetamine, and 1-phenyl-2-propanone. The lowest energy conformations of these species were found to be stabilized by weak OH-pi, NH-pi, and CH-pi hydrogen-bonding interactions. Moments of inertia, derived from the model structures, were used to assign the spectra to the lowest energy conformation of each species. A series of MP2/6-31G* partial optimizations along the internal rotation pathway were used to estimate the barrier to methyl rotation to be 355 cm-1 for 1-phenyl-2-propanone.

  7. Structural Characterisation of Fenchone and its Complexes with Ethanol by Broadband Rotational Spectroscopy

    NASA Astrophysics Data System (ADS)

    Loru, Donatella; Sanz, M. Eugenia

    2016-06-01

    Although significant advances in understanding the human olfactory system have taken place over the last two decades, detailed information on how the interactions between odorants and olfactory receptors occur at the molecular level is still lacking. To achieve a better understanding on the molecular mechanisms involved in olfaction, we are investigating several odorants and their interactions with mimics of amino acid residues in olfactory receptors. We present here the structural characterisation of fenchone (C10H16O) and its complexes with ethanol (to mimic the side chain of serine) using a 2-8 GHz chirped-pulse Fourier transform microwave spectrometer built at King's College London. The rotational spectrum of the parent species and all the 13C and 18O isotopologues of fenchone was observed, and from the experimental rotational constants the substitution (r0) and effective (rs) structures of fenchone were determined. The rotational spectrum of fenchone-ethanol was observed by adding ethanol to the carrier gas and passing the mixture through a receptacle with fenchone. Several 1:1 complexes of fenchone-ethanol have been identified in the rotational spectrum. In all the complexes the ethanol molecule binds to the carbonyl group through an O-H· · · O hydrogen bond.

  8. Cyclic voltammetry and near edge X-ray absorption fine structure spectroscopy at the Ag L3-edge on electrochemical halogenation of Ag layers on Au(111)

    NASA Astrophysics Data System (ADS)

    Endo, Osamu; Nakamura, Masashi

    2011-05-01

    One to three layers of Ag grown on a Au(111) electrode were studied by cyclic voltammetry in chloride and bromide solutions and by ex-situ near-edge X-ray absorption fine structure spectroscopy at the Ag L3-edge (Ag L3-NEXAFS). The one and two layers obtained by underpotential deposition exhibited reduced intensity at the absorption edge in the Ag L3-NEXAFS spectra, which suggests the gain of d-electrons in these layers. The cyclic voltammograms and the Ag L3-NEXAFS spectra indicate that the second and third layers of Ag halogenated at positive potentials, whereas the first layer remained in metallic form.

  9. The study of coronal plasma structures and fluctuations with Faraday rotation measurements

    NASA Astrophysics Data System (ADS)

    Sakurai, Takayuki; Spangler, Steven R.

    1994-10-01

    We report dual-frequency, polarimetric measurements of Faraday rotation of extragalactic radio sources viewed through the solar corona. The observations were made at the Very Large Array in 1990 during solar maximum. Of the nine observed, an excess rotation measure of -12.6 rad/sq m was detected for one source (0010+005), which was observed at an elongation of about 9 solar radii. This measurement is in fair agreement with an a priori model rotation measure of -8.6 rad/sq m estimated from coronal potential field models and the electron density model of Paetzold et al. (1992). Our measurement provides a value for the coronal magnetic field strength at 9 solar radii given a knowledge of the magnetic field sector structure, of 12.5 +/- 2.3 mG. Rotation measurements of 0010+005 were made approximately once per hour over an 11 hr period. During this interval, a slow change of about 1 rad/sq m/hr in rotation measure was detected. Although we are not absolutely certain that this drift is not unremoved ionospheric Faraday rotation, extensive analysis of data from the other sources suggests that this is not the case (Sakurai & Spangler 1994). The very long timescale for this variation argues against the agency of magnetohydrodynamics (MHD) waves, and we suggest occultation of 0010+005 by relatively static plasma structures in the corona. We filtered our rotation measure time series to search for variations on an hourly timescale, such as those reported by Hollweg et al. (1992), which could be attributed to coronal MHD waves. We were unable to detect such fluctuations and can report only an upper limit to the rms variation of 1.6 rad/sq m. This upper limit is of the same order, but slightly larger than the values typically reported by Hollweg et al. (1982). This upper limit to the rotation measure fluctuations limits the dimensionless wave amplitude (delta B)/B in the corona to be less than 0.7. Using the number, we estimate the MHD wave flux at the coronal base to be less

  10. The study of coronal plasma structures and fluctuations with Faraday rotation measurements

    NASA Technical Reports Server (NTRS)

    Sakurai, Takayuki; Sprangler, Steven R.

    1994-01-01

    We report dual-frequency, polarimetric measurements of Faraday rotation of extragalactic radio sources viewed through the solar corona. The observations were made at the Very Large Array in 1990 during solar maximum. Of the nine observed, an excess rotation measure of -12.6 rad/sq m was detected for one source (0010+005), which was observed at an elongation of about 9 solar radii. This measurement is in fair agreement with an a priori model rotation measure of -8.6 rad/sq m estimated from coronal potential field models and the electron density model of Paetzold et al. (1992). Our measurement provides a value for the coronal magnetic field strength at 9 solar radii given a knowledge of the magnetic field sector structure, of 12.5 +/- 2.3 mG. Rotation measurements of 0010+005 were made approximately once per hour over an 11 hr period. During this interval, a slow change of about 1 rad/sq m/hr in rotation measure was detected. Although we are not absolutely certain that this drift is not unremoved ionospheric Faraday rotation, extensive analysis of data from the other sources suggests that this is not the case (Sakurai & Spangler 1994). The very long timescale for this variation argues against the agency of magnetohydrodynamics (MHD) waves, and we suggest occultation of 0010+005 by relatively static plasma structures in the corona. We filtered our rotation measure time series to search for variations on an hourly timescale, such as those reported by Hollweg et al. (1992), which could be attributed to coronal MHD waves. We were unable to detect such fluctuations and can report only an upper limit to the rms variation of 1.6 rad/sq m. This upper limit is of the same order, but slightly larger than the values typically reported by Hollweg et al. (1982). This upper limit to the rotation measure fluctuations limits the dimensionless wave amplitude (delta B)/B in the corona to be less than 0.7. Using the number, we estimate the MHD wave flux at the coronal base to be less

  11. The study of coronal plasma structures and fluctuations with Faraday rotation measurements

    NASA Technical Reports Server (NTRS)

    Sakurai, Takayuki; Sprangler, Steven R.

    1994-01-01

    We report dual-frequency, polarimetric measurements of Faraday rotation of extragalactic radio sources viewed through the solar corona. The observations were made at the Very Large Array in 1990 during solar maximum. Of the nine observed, an excess rotation measure of -12.6 rad/sq m was detected for one source (0010+005), which was observed at an elongation of about 9 solar radii. This measurement is in fair agreement with an a priori model rotation measure of -8.6 rad/sq m estimated from coronal potential field models and the electron density model of Paetzold et al. (1992). Our measurement provides a value for the coronal magnetic field strength at 9 solar radii given a knowledge of the magnetic field sector structure, of 12.5 +/- 2.3 mG. Rotation measurements of 0010+005 were made approximately once per hour over an 11 hr period. During this interval, a slow change of about 1 rad/sq m/hr in rotation measure was detected. Although we are not absolutely certain that this drift is not unremoved ionospheric Faraday rotation, extensive analysis of data from the other sources suggests that this is not the case (Sakurai & Spangler 1994). The very long timescale for this variation argues against the agency of magnetohydrodynamics (MHD) waves, and we suggest occultation of 0010+005 by relatively static plasma structures in the corona. We filtered our rotation measure time series to search for variations on an hourly timescale, such as those reported by Hollweg et al. (1992), which could be attributed to coronal MHD waves. We were unable to detect such fluctuations and can report only an upper limit to the rms variation of 1.6 rad/sq m. This upper limit is of the same order, but slightly larger than the values typically reported by Hollweg et al. (1982). This upper limit to the rotation measure fluctuations limits the dimensionless wave amplitude (delta B)/B in the corona to be less than 0.7. Using the number, we estimate the MHD wave flux at the coronal base to be less

  12. Developments in the Taxonomy of Structures in Rotating Turbulent Boundary Layers

    NASA Astrophysics Data System (ADS)

    Kaiser, B.; Clayson, C. A.; Jayne, S. R.

    2016-12-01

    The creation, migration, and destruction of coherent flow structures within rotating turbulent boundary layers has received far less attention than statistical descriptions of the dynamics, but identification of coherent structures can yield physical insights for improved modelling efforts. The broad range of dynamical scales with turbulent boundary layers makes instantaneous flow structure data difficult to collect either by observations or direct numerical simulations, and the lack of a standard definition of a vortex renders the definition of flow structures a qualitative endeavor. However, the formation and evolution of a menagerie of coherent structures, such as high/low momentum streaks and hairpin vorticies, has been documented and widely accepted for canonical non-rotating turbulent boundary layers. How do turbulent structures form and evolve as the Reynolds number increases in Ekman layers? Are turbulent Ekman layer structures similar to turbulent internal flow boundary layers, which are also constrained vertically? How does buoyancy or sloping topography alter, destroy, or generate flow structures? In this study flow structure descriptions from experiments, observations, and simulations are reviewed.

  13. Cyclic Voltammetry.

    ERIC Educational Resources Information Center

    Evans, Dennis H.; And Others

    1983-01-01

    Cyclic voltammetry is a simple experiment that has become popular in chemical research because it can provide useful information about redox reactions in a form which is easily obtained and interpreted. Discusses principles of the method and illustrates its use in the study of four electrode reactions. (Author/JN)

  14. Cyclic Voltammetry.

    ERIC Educational Resources Information Center

    Evans, Dennis H.; And Others

    1983-01-01

    Cyclic voltammetry is a simple experiment that has become popular in chemical research because it can provide useful information about redox reactions in a form which is easily obtained and interpreted. Discusses principles of the method and illustrates its use in the study of four electrode reactions. (Author/JN)

  15. Validation of structural analysis methods using the in-house liner cyclic rigs

    NASA Technical Reports Server (NTRS)

    Thompson, R. L.

    1982-01-01

    Test conditions and variables to be considered in each of the test rigs and test configurations, and also used in the validation of the structural predictive theories and tools, include: thermal and mechanical load histories (simulating an engine mission cycle; different boundary conditions; specimens and components of different dimensions and geometries; different materials; various cooling schemes and cooling hole configurations; several advanced burner liner structural design concepts; and the simulation of hot streaks. Based on these test conditions and test variables, the test matrices for each rig and configurations can be established to verify the predictive tools over as wide a range of test conditions as possible using the simplest possible tests. A flow chart for the thermal/structural analysis of a burner liner and how the analysis relates to the tests is shown schematically. The chart shows that several nonlinear constitutive theories are to be evaluated.

  16. Performance evaluation of a novel rotational damper for structural reinforcement steel frames subjected to lateral excitations

    NASA Astrophysics Data System (ADS)

    Sanati, M.; Khadem, S. E.; Mirzabagheri, S.; Sanati, H.; Khosravieh, M. Y.

    2014-03-01

    In this study, a novel rotational damper called a Rotational Friction Viscoelastic Damper (RFVD) is introduced. Some viscoelastic pads are added to the Rotational Friction Damper (RFD) in addition to the friction discs used in this conventional device. Consequently, the amount of energy dissipated by the damper increases in low excitation frequencies. In fact, the input energy to the structure is simultaneously dissipated in the form of friction and heat by frictional discs and viscoelastic pads. In order to compare the performance of this novel damper with the earlier types, a set of experiments were carried out. According to the test results, the RFVD showed a better performance in dissipating input energy to the structure when compared to the RFD. The seismic behavior of steel frames equipped with these dampers was also numerically evaluated based on a nonlinear time history analysis. The numerical results verified the performance of the dampers in increasing the energy dissipation and decreasing the energy input to the structural elements. In order to achieve the maximum dissipated energy, the dampers need to be installed in certain places called critical points in the structure. An appropriate approach is presented to properly find these points. Finally, the performance of the RFVDs installed at these critical points was investigated in comparison to some other configurations and the validity of the suggested method in increasing the energy dissipation was confirmed.

  17. Instantaneous mode contamination and parametric combination instability of spinning cyclically symmetric ring structures with expanding application to planetary gear ring

    NASA Astrophysics Data System (ADS)

    Wang, Shiyu; Sun, Wenjia; Wang, Yaoyao

    2016-08-01

    This work addresses the free and parametric elastic vibrations of the spinning cyclically symmetric ring structures. The focus is on the instantaneous mode contamination, parametric combination instability and their connections. An analytical model is developed by using the Hamilton's principle for the in-plane bending deflection, the distinction of which is in the arbitrary distributions of the attached mass and stiffness. A special case with equally-spaced discrete mass particles and spinning springs is detailed. The uneven tangential force and the time-invariant deflection caused by the mass particles are formulated. The results imply that the order of such deflection is equal to the number of the mass particles. The instantaneous mode contamination and parametric combination instability are captured by the perturbation and superposition mode shapes of the stationary smooth ring by introducing complex coefficients. The contamination rule is similar to that of the stationary structure but the contamination strength is time-variant due to the spinning springs. New analytical results and quantitative explanations on the contamination and instability especially their connections are presented. As an application of the proposed method, the free and parametric vibrations of the planetary gear ring are formulated. Main results are demonstrated by means of the numerical simulations and compared with the existing studies.

  18. High-Resolution X-Ray Structures of Two Functionally Distinct Members of the Cyclic Amide Hydrolase Family of Toblerone Fold Enzymes.

    PubMed

    Peat, Thomas S; Balotra, Sahil; Wilding, Matthew; Hartley, Carol J; Newman, Janet; Scott, Colin

    2017-05-01

    The Toblerone fold was discovered recently when the first structure of the cyclic amide hydrolase, AtzD (a cyanuric acid hydrolase), was elucidated. We surveyed the cyclic amide hydrolase family, finding a strong correlation between phylogenetic distribution and specificity for either cyanuric acid or barbituric acid. One of six classes (IV) could not be tested due to a lack of expression of the proteins from it, and another class (V) had neither cyanuric acid nor barbituric acid hydrolase activity. High-resolution X-ray structures were obtained for a class VI barbituric acid hydrolase (1.7 Å) from a Rhodococcus species and a class V cyclic amide hydrolase (2.4 Å) from a Frankia species for which we were unable to identify a substrate. Both structures were homologous with the tetrameric Toblerone fold enzyme AtzD, demonstrating a high degree of structural conservation within the cyclic amide hydrolase family. The barbituric acid hydrolase structure did not contain zinc, in contrast with early reports of zinc-dependent activity for this enzyme. Instead, each barbituric acid hydrolase monomer contained either Na(+) or Mg(2+), analogous to the structural metal found in cyanuric acid hydrolase. The Frankia cyclic amide hydrolase contained no metal but instead formed unusual, reversible, intermolecular vicinal disulfide bonds that contributed to the thermal stability of the protein. The active sites were largely conserved between the three enzymes, differing at six positions, which likely determine substrate specificity.IMPORTANCE The Toblerone fold enzymes catalyze an unusual ring-opening hydrolysis with cyclic amide substrates. A survey of these enzymes shows that there is a good correlation between physiological function and phylogenetic distribution within this family of enzymes and provide insights into the evolutionary relationships between the cyanuric acid and barbituric acid hydrolases. This family of enzymes is structurally and mechanistically distinct from

  19. Vortex structures of rotating Bose-Einstein condensates in an anisotropic harmonic potential

    SciTech Connect

    Matveenko, S. I.

    2010-09-15

    We found an analytical solution for the vortex structure in a rapidly rotating trapped Bose-Einstein condensate in the lowest Landau level approximation. This solution is exact in the limit of a large number of vortices and is obtained for the case of a condensate in a anisotropic harmonic potential. The solution describes as limiting cases both a triangle vortex lattice in the symmetric potential trap and a quasi-one-dimensional structure of vortex rows in an asymmetric case, when the rotation frequency is very close to the lower trapping potential frequency. The shape of the density profile is found to be close to the Thomas-Fermi inverted paraboloid form, except in the vicinity of edges of a condensate cloud.

  20. Finite rotation FE-simulation and active vibration control of smart composite laminated structures

    NASA Astrophysics Data System (ADS)

    Rao, M. N.; Schmidt, R.; Schröder, K.-U.

    2015-04-01

    The present article focuses on the nonlinear finite element simulation and control of large amplitude vibrations of smart piezolaminated composite structures. Full geometrically nonlinear finite rotation strain-displacement relations and Reissner-Mindlin first-order shear deformation hypothesis to include the transverse shear effects are considered to derive the variational formulation. A quadratic variation of electric potential is assumed in transverse direction. An assumed natural strain method for the shear strains, an enhanced assumed strain method for the membrane strains and an enhanced assumed gradient method for the electric field is incorporated to improve the behavior of a four-node shell element. Numerical simulations presented in this article show the accurate prediction capabilities of the proposed method, especially for structures undergoing finite deformations and rotations, in comparison to the results obtained by simplified nonlinear models available in references and also with those obtained by using the C3D20RE solid element for piezoelectric layers in the Abaqus code.

  1. Effects of linker sequence modifications on the structure, stability, and biological activity of a cyclic α-conotoxin.

    PubMed

    Carstens, Bodil B; Swedberg, Joakim; Berecki, Géza; Adams, David J; Craik, David J; Clark, Richard J

    2016-11-01

    The cyclic conotoxin analogue cVc1.1 is a promising lead molecule for the development of new treatments for neuropathic and chronic pain. The design of this peptide includes a linker sequence that joins the N and C termini together, improving peptide stability while maintaining the structure and activity of the original linear Vc1.1. The effect of linker length on the structure, activity and stability of cyclised conotoxins has been studied previously but the effect of altering the composition of the linker sequence has not been investigated. In this study, we designed three analogues of cVc1.1 with linker sequences that varied in charge, hydrophobicity and hydrogen bonding capacity and examined the effect on structure, stability, membrane permeability and biological activity. The three designed peptides were successfully synthesized using solid phase peptide synthesis approaches and had similar structures and stability compared with cVc1.1. Despite modifications in charge, hydrophobicity and hydrogen bonding potential, which are all factors that can affect membrane permeability, no changes in the ability of the peptides to pass through membranes in either PAMPA or Caco-2 cell assay were observed. Surprisingly, modification of the linker sequence was deleterious to biological activity. These results suggest the linker sequence might be a useful part of the molecule for optimization of bioactivity and not just the physiochemical properties of cVc1.1. © 2016 Wiley Periodicals, Inc. Biopolymers (Pept Sci) 106: 864-875, 2016. © 2016 Wiley Periodicals, Inc.

  2. Evolution of dislocation structures in cyclically deformed NiAl-Fe

    SciTech Connect

    Kallingal, C.G.; Matsugi, K.; Stoloff, N.S.; Rajan, K.

    1995-08-01

    The microstructures of NiAl-Fe (Ni, 50.3at % Al, 0.28 at% Fe) polycrystals tested in HCF (high cycle fatigue) below and above the DBTT (ductile to brittle transition temperature) viz., 673 K, 823 K, 873 K and 928 K at different stress amplitudes were observed by transmission electron microscopy. The microstructure consisted of low energy dislocation networks and dislocation cells. The fundamental features of the dislocation structures are described. Misorientation angles between cells were measured from Kikuchi patterns obtained from cells through microdiffraction. The misorientations across the cell walls were found to increase with increase in the stress amplitude to which the material was subjected during cycling. The mechanisms for the formation and evolution of these structures are discussed on the basis of existing theoretical models. The implications of these substructures on the mechanical properties are also discussed.

  3. Comparison of Clinical and Structural Outcomes by Subscapularis Tendon Status in Massive Rotator Cuff Tear.

    PubMed

    Lee, Sung Hyun; Nam, Dae Jin; Kim, Se Jin; Kim, Jeong Woo

    2017-09-01

    The subscapularis tendon is essential in maintaining normal glenohumeral biomechanics. However, few studies have addressed the outcomes of tears extending to the subscapularis tendon in massive rotator cuff tears. To assess the clinical and structural outcomes of arthroscopic repair of massive rotator cuff tears involving the subscapularis. Cohort study; Level of evidence, 3. Between January 2010 and January 2014, 122 consecutive patients with massive rotator cuff tear underwent arthroscopic rotator cuff repair. Overall, 122 patients were enrolled (mean age, 66 years; mean follow-up period, 39.5 months). Patients were categorized into 3 groups based on subscapularis tendon status: intact subscapularis tendon (I group; n = 45), tear involving less than the superior one-third (P group; n = 35), and tear involving more than one-third of the subscapularis tendon (C group; n = 42). All rotator cuff tears were repaired; however, subscapularis tendon tears involving less than the superior one-third in P group were only debrided. Pain visual analog scale, Constant, and American Shoulder and Elbow Surgeons scores and passive range of motion were measured preoperatively and at the final follow-up. Rotator cuff integrity, global fatty degeneration index, and occupation ratio were determined via magnetic resonance imaging preoperatively and 6 months postoperatively. We identified 37 retears (31.1%) based on postoperative magnetic resonance imaging evaluation. Retear rate in patients in the C group (47.6%) was higher than that in the I group (22.9%) or P group (20.0%) ( P = .011). Retear subclassification based on the involved tendons showed that subsequent subscapularis tendon retears were noted in only the C group. The improvement in clinical scores after repair was statistically significant in all groups but not different among the groups. Between-group comparison showed significant differences in preoperative external rotation ( P = .021). However, no statistically

  4. HD 18078: A very slowly rotating Ap star with an unusual magnetic field structure

    NASA Astrophysics Data System (ADS)

    Mathys, G.; Romanyuk, I. I.; Kudryavtsev, D. O.; Landstreet, J. D.; Pyper, D. M.; Adelman, S. J.

    2016-02-01

    Context. The existence of a significant population of Ap stars with very long rotation periods (up to several hundred years) has progressively emerged over the past two decades. However, only lower limits of the periods are known for most of them because their variations have not yet been observed over a sufficient timebase. Aims: We determine the rotation period of the slowly rotating Ap star HD 18078 and we derive constraints on the geometrical structure of its magnetic field. Methods: We combine measurements of the mean magnetic field modulus obtained from 1990 to 1997 with determinations of the mean longitudinal magnetic field spanning the 1999-2007 time interval to derive an unambiguous value of the rotation period. We show that this value is consistent with photometric variations recorded in the Strömgren uvby photometric system between 1995 and 2004. We fit the variations of the two above-mentioned field moments with a simple model to constrain the magnetic structure. Results: The rotation period of HD 18078 is (1358 ± 12) d. The geometrical structure of its magnetic field is consistent to first order with a colinear multipole model whose axis is offset from the centre of the star. Conclusions: HD 18078 is only the fifth Ap star with a rotation period longer than 1000 d for which the exact value of that period (as opposed to a lower limit) could be determined. The strong anharmonicity of the variations of its mean longitudinal magnetic field and the shift between their extrema and those of the mean magnetic field modulus are exceptional and indicative of a very unusual magnetic structure. Based in part on observations made at Observatoire de Haute Provence (CNRS), France; at Kitt Peak National Observatory, National Optical Astronomy Observatory (NOAO Prop. ID: KP2442; PI: T. Lanz), which is operated by the Association of Universities for Research in Astronomy (AURA) under cooperative agreement with the National Science Foundation; at the Canada

  5. Distinct molecular structures and hydrogen bond patterns of α,α-diethyl-substituted cyclic imide, lactam, and acetamide derivatives in the crystalline phase

    NASA Astrophysics Data System (ADS)

    Krivoshein, Arcadius V.; Ordonez, Carlos; Khrustalev, Victor N.; Timofeeva, Tatiana V.

    2016-10-01

    α,α-Dialkyl- and α-alkyl-α-aryl-substituted cyclic imides, lactams, and acetamides show promising anticonvulsant, anxiolytic, and anesthetic activities. While a number of crystal structures of various α-substituted cyclic imides, lactams, and acetamides were reported, no in-depth comparison of crystal structures and solid-state properties of structurally matched compounds have been carried out so far. In this paper, we report molecular structure and intermolecular interactions of three α,α-diethyl-substituted compounds - 3,3-diethylpyrrolidine-2,5-dione, 3,3-diethylpyrrolidin-2-one, and 2,2-diethylacetamide - in the crystalline phase, as studied using single-crystal X-ray diffraction and IR spectroscopy. We found considerable differences in the patterns of H-bonding and packing of the molecules in crystals. These differences correlate with the compounds' melting points and are of significance to physical pharmacy and formulation development of neuroactive drugs.

  6. A link between structure, diffusion and rotations of hydrogen bonding tracers in ionic liquids.

    PubMed

    Araque, Juan C; Daly, Ryan P; Margulis, Claudio J

    2016-05-28

    When solutes are small compared to the size of the ions in an ionic liquid, energetic heterogeneities associated with charge enhanced (stiff) and charge depleted (soft) nanoenvironments are sampled. In a recent article [J. C. Araque et al., J. Phys. Chem. B 119(23), 7015-7029 (2015)], we explored large deviations from Stokes-Einstein translational diffusion caused by such a heterogeneity. The current article is set to explore the effect of soft and stiff solvent environments (i.e., structure) on OH-bond rotations in the case of water and small alcohols in 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide (Im1,2 (+)NTf2 (-)). Is solute rotational dynamics heterogeneous? If so, are solute rotations and translations coupled in the sense that stiff and soft solvent environments hinder or speed up both types of dynamics? For the systems studied here, there appears to be a clear connection between translations, rotations, and stiff/soft solvent environments. We also discuss interesting asymmetries of the correlation between solutes with anions and cations.

  7. Generation of spatial structures by nonlinear mass-exchange processes in a multicomponent rotating disk

    NASA Astrophysics Data System (ADS)

    Korchagin, V. I.; Ryabtsev, A. D.

    1994-10-01

    We consider hydrodynamic motions in a multicomponent rotating disk taking into account interchange processes between its three components (cold clouds, warm gas, and massive stars). The analysis of the system's linear stability demonstrates the existence of two branches of oscillations: the 'chemical mode' (C-mode) and the hydrodynamic mode (H-mode). The C-mode as well as the H-mode could be unstable in a rigidly rotating disk without self-gravity. The frequencies and the growth rates of unstable modes depend on parameters of mass-exchange processes and are of the order of a few times the life of massive stars. The nonlinear analysis has been performed under the condition of C-mode instability. The result of the evolution depends on the angular velocity of the disk rotation. Two regimes have been found to exist: the formation of regular grand design spiral waves and the development of spatial chaos. Thus, the nonlinear exchange processes in a rotating multicomponent disk could be a mechanism of generation of different kinds of spatial structures in disk galaxies.

  8. A link between structure, diffusion and rotations of hydrogen bonding tracers in ionic liquids

    NASA Astrophysics Data System (ADS)

    Araque, Juan C.; Daly, Ryan P.; Margulis, Claudio J.

    2016-05-01

    When solutes are small compared to the size of the ions in an ionic liquid, energetic heterogeneities associated with charge enhanced (stiff) and charge depleted (soft) nanoenvironments are sampled. In a recent article [J. C. Araque et al., J. Phys. Chem. B 119(23), 7015-7029 (2015)], we explored large deviations from Stokes-Einstein translational diffusion caused by such a heterogeneity. The current article is set to explore the effect of soft and stiff solvent environments (i.e., structure) on OH-bond rotations in the case of water and small alcohols in 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([" separators="Im1,2 + ][" separators="NTf2- ]). Is solute rotational dynamics heterogeneous? If so, are solute rotations and translations coupled in the sense that stiff and soft solvent environments hinder or speed up both types of dynamics? For the systems studied here, there appears to be a clear connection between translations, rotations, and stiff/soft solvent environments. We also discuss interesting asymmetries of the correlation between solutes with anions and cations.

  9. In-flight investigation of a rotating cylinder-based structural excitation system for flutter testing

    NASA Technical Reports Server (NTRS)

    Vernon, Lura

    1993-01-01

    A research excitation system was test flown at the NASA Dryden Flight Research Facility on the two-seat F-16XL aircraft. The excitation system is a wingtip-mounted vane with a rotating slotted cylinder at the trailing edge. As the cylinder rotates during flight, the flow is alternately deflected upward and downward through the slot, resulting in a periodic lift force at twice the cylinder's rotational frequency. Flight testing was conducted to determine the excitation system's effectiveness in the subsonic and transonic flight regimes. Primary research objectives were to determine the system's ability to develop adequate force levels to excite the aircraft's structure and to determine the frequency range over which the system could excite structural modes of the aircraft. The results from the exciter were compared with results from atmospheric turbulence excitation at the same flight conditions. The results from the forced excitation were of higher quality and had less variation than the results from atmospheric turbulence. The forced excitation data also invariably yielded higher structural damping values than those from the atmospheric turbulence data.

  10. Clues for a Tortonian reconstruction of the Gibraltar Arc: Structural pattern, deformation diachronism and block rotations

    NASA Astrophysics Data System (ADS)

    Crespo-Blanc, Ana; Comas, Menchu; Balanyá, Juan Carlos

    2016-06-01

    We proposed a reconstruction of one of the tightest orogenic arcs on Earth: the Gibraltar Arc System. This reconstruction, which includes onshore and offshore data, is completed for approximately 9 Ma. The clues that lead us to draw it are based on a review in terms of structures and age of the superposed deformational events that took place during Miocene, with special attention to the external zones. This review and new structural data presented in this paper permit us to constrain the timing of vertical axis-rotations evidenced by previously published paleomagnetic data, and to identify homogeneous domains in terms of relationships between timing of deformation events, (re)magnetization and rotations. In particular, remagnetization in the Betics took place after the main shortening which produced the external fold-and-thrust belts (pre-upper Miocene), but was mostly previous to a contractive reorganization that affected the whole area; it should have occurred during lower Tortonian (between 9.9 and 11 Ma). From Tortonian to Present, block-rotations as high as 53° took place. Together with plate convergence, they accommodated a tightening and lengthening of the Gibraltar Arc System and drastically altered its geometry. As the orientation and position of any pre-9 Ma kinematic indicator or structural element is also modified, our reconstruction should be used as starting point for any pre-Tortonian model of the westernmost orogenic segment of the Alpine-Mediterranean system.

  11. In-flight investigation of a rotating cylinder-based structural excitation system for flutter testing

    NASA Technical Reports Server (NTRS)

    Vernon, Lura

    1993-01-01

    A research excitation system was test flown at the NASA Dryden Flight Research Facility on the two-seat F-16XL aircraft. The excitation system is a wingtip-mounted vane with a rotating slotted cylinder at the trailing edge. As the cylinder rotates during flight, the flow is alternately deflected upward and downward through the slot, resulting in a periodic lift force at twice the cylinder's rotational frequency. Flight testing was conducted to determine the excitation system's effectiveness in the subsonic and transonic flight regimes. Primary research objectives were to determine the system's ability to develop adequate force levels to excite the aircraft's structure and to determine the frequency range over which the system could excite structural modes of the aircraft. The results from the exciter were compared with results from atmospheric turbulence excitation at the same flight conditions. The results from the forced excitation were of higher quality and had less variation than the results from atmospheric turbulence. The forced excitation data also invariably yielded higher structural damping values than those from the atmospheric turbulence data.

  12. Band structures in a two-dimensional phononic crystal with rotational multiple scatterers

    NASA Astrophysics Data System (ADS)

    Song, Ailing; Wang, Xiaopeng; Chen, Tianning; Wan, Lele

    2017-03-01

    In this paper, the acoustic wave propagation in a two-dimensional phononic crystal composed of rotational multiple scatterers is investigated. The dispersion relationships, the transmission spectra and the acoustic modes are calculated by using finite element method. In contrast to the system composed of square tubes, there exist a low-frequency resonant bandgap and two wide Bragg bandgaps in the proposed structure, and the transmission spectra coincide with band structures. Specially, the first bandgap is based on locally resonant mechanism, and the simulation results agree well with the results of electrical circuit analogy. Additionally, increasing the rotation angle can remarkably influence the band structures due to the transfer of sound pressure between the internal and external cavities in low-order modes, and the redistribution of sound pressure in high-order modes. Wider bandgaps are obtained in arrays composed of finite unit cells with different rotation angles. The analysis results provide a good reference for tuning and obtaining wide bandgaps, and hence exploring the potential applications of the proposed phononic crystal in low-frequency noise insulation.

  13. Structure of the torque ring of the flagellar motor and the molecular basis for rotational switching

    SciTech Connect

    Lee, Lawrence K.; Ginsburg, Michael A.; Crovace, Claudia; Donohoe, Mhairi; Stock, Daniela

    2010-09-13

    The flagellar motor drives the rotation of flagellar filaments at hundreds of revolutions per second, efficiently propelling bacteria through viscous media. The motor uses the potential energy from an electrochemical gradient of cations across the cytoplasmic membrane to generate torque. A rapid switch from anticlockwise to clockwise rotation determines whether a bacterium runs smoothly forward or tumbles to change its trajectory. A protein called FliG forms a ring in the rotor of the flagellar motor that is involved in the generation of torque through an interaction with the cation-channel-forming stator subunit MotA. FliG has been suggested to adopt distinct conformations that induce switching but these structural changes and the molecular mechanism of switching are unknown. Here we report the molecular structure of the full-length FliG protein, identify conformational changes that are involved in rotational switching and uncover the structural basis for the formation of the FliG torque ring. This allows us to propose a model of the complete ring and switching mechanism in which conformational changes in FliG reverse the electrostatic charges involved in torque generation.

  14. Structure fragmentation in Fe-based alloys by means of cyclic martensitic transformations of different types.

    PubMed

    Bondar, Volodimir I; Danilchenko, Vitalij Ie; Dzevin, Ievgenij M

    2014-02-24

    The effect of martensite transformations of different types on the misorientation of austenite crystalline lattice, which characterizes the degree of structure fragmentation, was investigated for Fe-Ni and Fe-Mn alloys. As a result of multiple face-centered cubic (f.c.c.)-body-centered cubic (b.c.c.)-f.c.c. transformations, an austenite single-crystalline specimen is transformed in a polycrystalline one due to progressive fragmentation. It was shown that the degree of fragmentation depends on the magnitude of volume change and the density of dislocations generated on martensitic transformations.

  15. Structure and mode of action of cyclic lipopeptide pseudofactin II with divalent metal ions.

    PubMed

    Janek, Tomasz; Rodrigues, Lígia R; Gudiña, Eduardo J; Czyżnikowska, Żaneta

    2016-10-01

    The interaction of natural lipopeptide pseudofactin II with a series of doubly charged metal cations was examined by matrix-assisted laser-desorption ionization-time of flight (MALDI-TOF) mass spectrometry and molecular modelling. The molecular modelling for metal-pseudofactin II provides information on the metal-peptide binding sites. Overall, Mg(2+), Ca(2+) and Zn(2+) favor the association with oxygen atoms spanning the peptide backbone, whereas Cu(2+) is coordinated by three nitrogens. Circular dichroism (CD) results confirmed that Zn(2+) and Cu(2+) can disrupt the secondary structure of pseudofactin II at high concentrations, while Ca(2+) and Mg(2+) did not essentially affect the structure of the lipopeptide. Interestingly, our results showed that the addition of Zn(2+) and Cu(2+) helped smaller micelles to form larger micellar aggregates. Since pseudofactin II binds metals, we tested whether this phenomena was somehow related to its antimicrobial activity against Staphylococcus epidermidis and Proteus mirabilis. We found that the antimicrobial effect of pseudofactin II was increased by supplementation of culture media with all tested divalent metal ions. Finally, by using Gram-positive and Gram-negative bacteria we showed that the higher antimicrobial activity of metal complexes of pseudofactin II is attributed to the disruption of the cytoplasmic membrane. Copyright © 2016 Elsevier B.V. All rights reserved.

  16. Heme Distortions in Sperm-Whale Carbonmonoxy Myoglobin: Correlations between Rotational Strengths and Heme Distortions in MD-Generated Structures

    SciTech Connect

    KIEFL,CHRISTOPH; SCREERAMA,NARASIMHA; LU,YI; QIU,YAN; SHELNUTT,JOHN A.; WOODY,ROBERT W.

    2000-07-13

    The authors have investigated the effects of heme rotational isomerism in sperm-whale carbonmonoxy myoglobin using computational techniques. Several molecular dynamics simulations have been performed for the two rotational isomers A and B, which are related by a 180{degree} rotation around the {alpha}-{gamma} axis of the heme, of sperm-whale carbonmonoxy myoglobin in water. Both neutron diffraction and NMR structures were used as starting structures. In the absence of an experimental structure, the structure of isomer B was generated by rotating the heme in the structure of isomer A. Distortions of the heme from planarity were characterized by normal coordinate structural decomposition and by the angle of twist of the pyrrole rings from the heme plane. The heme distortions of the neutron diffraction structure were conserved in the MD trajectories, but in the NMR-based trajectories, where the heme distortions are less well defined, they differ from the original heme deformations. The protein matrix induced similar distortions on the heroes in orientations A and B. The results suggest that the binding site prefers a particular macrocycle conformation, and a 180{degree} rotation of the heme does not significantly alter the protein's preference for this conformation. The intrinsic rotational strengths of the two Soret transitions, separated according to their polarization in the heme plane, show strong correlations with the ruf-deformation and the average twist angle of the pyrrole rings. The total rotational strength, which includes contributions from the chromophores in the protein, shows a weaker correlation with heme distortions.

  17. Structural and dynamic characterization of a freestanding acyl carrier protein involved in the biosynthesis of cyclic lipopeptide antibiotics.

    PubMed

    Paul, Subrata; Ishida, Hiroaki; Nguyen, Leonard T; Liu, Zhihong; Vogel, Hans J

    2017-05-01

    Friulimicin is a cyclic lipodecapeptide antibiotic that is produced by Actinoplanes friuliensis. Similar to the related lipopeptide drug daptomycin, the peptide skeleton of friulimicin is synthesized by a large multienzyme nonribosomal peptide synthetase (NRPS) system. The LipD protein plays a major role in the acylation reaction of friulimicin. The attachment of the fatty acid group promotes its antibiotic activity. Phylogenetic analysis reveals that LipD is most closely related to other freestanding acyl carrier proteins (ACPs), for which the genes are located near to NRPS gene clusters. Here, we report that the solution NMR structure of apo-LipD is very similar to other four-helix bundle forming ACPs from fatty acid synthase (FAS), polyketide synthase, and NRPS systems. By recording NMR dynamics data, we found that the backbone motions in holo-LipD are more restricted than in apo-LipD due to the attachment of phosphopantetheine moiety. This enhanced stability of holo-LipD was also observed in differential scanning calorimetry experiments. Furthermore, we demonstrate that, unlike several other ACPs, the folding of LipD does not depend on the presence of divalent cations, although the presence of Mg(2+) or Ca(2+) can increase the protein stability. We propose that small structural rearrangements in the tertiary structure of holo-LipD which lead to the enhanced stability are important for the cognate enzyme recognition for the acylation reaction. Our results also highlight the different surface charges of LipD and FAS-ACP from A. friuliensis that would allow the acyl-CoA ligase to interact preferentially with the LipD instead of binding to the FAS-ACP. © 2017 The Protein Society.

  18. Shape constancy and depth-order violations in structure from motion: A look at non-frontoparallel axes of rotation

    PubMed Central

    Fernandez, Julian M.; Farell, Bart

    2007-01-01

    Humans can recover the structure of a 3D object from motion cues alone. Recovery of structure from motion (SFM) from the projected 2D motion field of a rotating object has been studied almost exclusively in one particular condition, that in which the axis of rotation lies in the frontoparallel plane. Here, we assess the ability of humans to recover SFM in the general case, where the axis of rotation may be slanted out of the frontoparallel plane. Using elliptical cylinders whose cross section was constant along the axis of rotation, we find that, across a range of parameters, subjects accurately matched the simulated shape of the cylinder regardless of how much the axis of rotation is inclined away from the frontoparallel plane. Yet, we also find that subjects do not perceive the inclination of the axis of rotation veridically. This combination of results violates a relationship between perceived angle of inclination and perceived shape that must hold if SFM is to be recovered from the instantaneous velocity field. The contradiction can be resolved if the angular speed of rotation is not consistently estimated from the instantaneous velocity field. This, in turn, predicts that variation in object size along the axis of rotation can cause depth-order violations along the line of sight. This prediction was verified using rotating circular cones as stimuli. Thus, as the axis of rotation changes its inclination, shape constancy is maintained through a trade-off. Humans perceive the structure of the object relative to a changing axis of rotation as unchanging by introducing an inconsistency between the perceived speed of rotation and the first-order optic flow. The observed depth-order violations are the cost of the trade-off. PMID:17685799

  19. Structural and Functional Analysis of STING Sheds New Light on Cyclic di-GMP Mediated Immune Signaling Mechanism

    PubMed Central

    Ouyang, Songying; Song, Xianqiang; Wang, Yaya; Ru, Heng; Shaw, Neil; Jiang, Yan; Niu, Fengfeng; Zhu, Yanping; Qiu, Weicheng; Parvatiyar, Kislay; Li, Yang; Zhang, Rongguang; Cheng, Genhong; Liu, Zhi-Jie

    2012-01-01

    SUMMARY STING is an essential signaling molecule for DNA and cyclic di-GMP (c-di-GMP)-mediated type I interferon (IFN) production via TANK-binding kinase 1 (TBK1) and Interferon regulatory factor 3 (IRF3) pathway. It contains an N-terminal transmembrane region and a cytosolic C-terminal domain (CTD). Here, we describe crystal structures of STING CTD alone and complexed with c-di-GMP in a unique binding mode. The strictly conserved AA153-173 region was shown to be cytosolic and participated in dimerization via hydrophobic interactions. The STING CTD functions as a dimer and the dimerization was independent of post-translational modifications. Binding of c-di-GMP enhanced interaction of a shorter construct of STING CTD (residues 139-344) with TBK1. This suggests an extra TBK1 binding site, other than Ser358. This study provides a glimpse into the unique architecture of STING and sheds new light on the mechanism of c-di-GMP-mediated TBK1 signaling. PMID:22579474

  20. Structure, chemistry, and biological activity of pseudophomins A and B, new cyclic lipodepsipeptides isolated from the biocontrol bacterium Pseudomonas fluorescens.

    PubMed

    Pedras, M Soledade C; Ismail, Nargis; Quail, J Wilson; Boyetchko, Susan M

    2003-04-01

    Pseudophomins A and B are cyclic lipodepsipeptides isolated from Pseudomonas fluorescens strain BRG100, a bacterium with potential application for biocontrol of plant pathogens and weeds. Their chemical structures were established by a combination of spectroscopic data, X-ray crystallography, and selective chemical degradation. This unique chemical degradation allowed the unambiguous determination of the absolute configuration of the amino acid residue Leu-1, due to gamma-lactam formation followed by selective cleavage of the adjacent N(8)-C(7) bond. To the best of our knowledge this is the first application of gamma-lactam formation to the determination of absolute configuration of an adjacent amino acid. Pseudophomin B showed higher antifungal activity against the phytopathogens Phoma lingam/Leptosphaeria maculans and Sclerotinia sclerotiorum than pseudophomin A, and is likely to be the main component responsible for the antifungal activity of EtOAc extracts of strain BRG100. By contrast, pseudophomin A showed stronger inhibition of green foxtail (Setaria viridis) root germination than pseudophomin B.

  1. Self-assembly of linear and cyclic siloxane-containing mesogens: investigation of layered structures in bulk and thin films.

    PubMed

    Heinz, Paul; Hindelang, Konrad; Golosova, Anastasia; Papadakis, Christine M; Rieger, Bernhard

    2011-12-23

    Silicon-containing materials which possess the ability to form mesophases are promising systems for applications in the fields of electro-optical devices, nonlinear optics, and information storage media. In this work, the formation of supramolecular assemblies of a series of low molecular weight siloxane-containing mesogens is presented. Besides a novel synthesis route via Ru(II) -catalyzed hydrosilylation of phenyl acetylene derivatives, mesophase characterization by modern analysis techniques is performed. As linker groups, leading to bi- and tetramesogens, linear disiloxane and cyclic tetrasiloxane are utilized. In the resulting class of materials, high thermal stability, induced by the formation of layered smectic-type structures, is predominant. The smectic-type phases were found to be monotropic. Layer distances in the assemblies, as well as the phase transition temperatures, can be controlled by the substitution motif on the mesogens (number and length of alkyl chains). In spin-cast thin films, the layered domains are visualized by atomic force microscopy; furthermore, domain dimensions and electron densities are determined by grazing-incidence small-angle X-ray scattering.

  2. Structure and electronic properties of ion pairs accompanying cyclic morpholinium cation and alkylphosphite anion based ionic liquids

    NASA Astrophysics Data System (ADS)

    Verma, Prakash L.; Singh, Priti; Gejji, Shridhar P.

    2017-07-01

    Molecular insights for the formation of ion pairs accompanying the cyclic ammonium cation based room temperature ionic liquids (RTILs) composed of alkyl substituted N-methylmorpholinium (RMMor) and alkylphosphite [(Rsbnd O)2PHdbnd O] (Rdbnd ethyl, butyl, hexyl, octyl) anion have been derived from the M06-2x level of theory. Electronic structures, binding energies, and spectral characteristics of the ion pairs underlying these RTILs have been characterized. The ion pair formation is largely governed by Csbnd H⋯O and other intermolecular interactions. Calculated binding energies increase with the increasing alkyl chain on either cation or alkylphosphite anion. The cation-anion binding reveals signature in the frequency down-(red) shift of the characteristic anionic Pdbnd O stretching whereas the Psbnd H stretching exhibits a shift in the opposite direction in vibrational spectra which has further been rationalized through molecular electron density topography. Correlations of measured electrochemical stability with the separation of frontier orbital energies and binding energies in the ion pairs have further been established.

  3. Effect of multilayer structure on cyclic performance of Si/Fe anode electrode in lithium-ion secondary batteries.

    PubMed

    Kang, Hee-Kook; Lee, Seong-Rae; Cho, Won Il; Won Cho, Byung

    2013-02-07

    A buffer-strengthened Si/Fe multilayer film, consisting of amorphous silicon layers and polycrystalline Fe layers, is investigated as the anode for Li-ion batteries. This film can achieve a stable cycle-life performance with a high capacity. Decreasing the thickness of the Fe layer can lead to a higher capacity, which is related to the fast transport of the Li ion, but the cyclic performance deteriorates with repeated cycling. In contrast, increasing the thickness of the Fe buffer layers and the number of deposit stacks improves the cycle life with high reversibility. Because of the strain in the Si layers suppressed by the primary multilayer structure, the long-term strength is preserved and the substantial fracture toughness is enhanced by the increasing numbers of effective grain boundaries and interfacial layers. In addition, we demonstrate that the Ti underlayer promotes the electrochemical properties in the Si/Fe multilayer for various Fe layer thicknesses because of the enhanced adhesion of the interfacial electrode and current collector. The mechanically optimized Si/Fe multilayer films can have superior cycle-life performances and higher capacities. Notably, the 16-bilayer deposited electrode exhibits an excellent capacity retention of ~95% with ~204 mAh g(-1) over 300 cycles at a 1 C rate.

  4. THE ROTATING MOLECULAR STRUCTURES AND THE IONIZED OUTFLOW ASSOCIATED WITH IRAS 16547-4247

    SciTech Connect

    Franco-Hernandez, Ramiro; Moran, James M.; RodrIguez, Luis F.; Garay, Guido

    2009-08-20

    We present Very Large Array 1.3 cm radio continuum and water maser observations as well as Submillimeter Array SO{sub 2} (226.300 GHz) and 1.3 mm dust continuum observations toward the massive star formation region IRAS 16547-4247. We find evidence of multiple sources in the central part of the region. There is evidence of a rotating structure associated with the most massive of these sources, traced at small scales ({approx}50 AU) by the water masers. At large scales ({approx}1000 AU), we find a velocity gradient in the SO{sub 2} molecular emission with a barely resolved structure that can be modeled as a rotating ring or two separate objects. The velocity gradients of the masers and of the molecular emission have the same sense and may trace the same structure at different size scales. The position angles of the structures associated with the velocity gradients are roughly perpendicular to the outflow axis observed in radio continuum and several molecular tracers. We estimate the mass of the most massive central source to be around 30 solar masses from the velocity gradient in the water maser emission. The main source of error in this estimate is the radius of the rotating structure. We also find water masers that are associated with the large-scale molecular outflow of the system, as well as water masers that are associated with other sources in the region. Our results suggest that the formation of this source, one of the most luminous protostars or protostellar clusters known, is taking place with the presence of ionized jets and disk-like structures.

  5. Translation-rotation decoupling of tracers of locally favorable structures in glass-forming liquids.

    PubMed

    Park, Yoonjae; Kim, Jeongmin; Sung, Bong June

    2017-09-28

    Particles in glass-forming liquids may form domains of locally favorable structures (LFSs) upon supercooling. Whether and how the LFS domains would relate to the slow relaxation of the glass-forming liquids have been issues of interest. In this study, we employ tracers of which structures resemble the LFS domains in Wahnström and Kob-Andersen (KA) glass-forming liquids and investigate the translation-rotation decoupling of the tracers. We find that the tracer structure affects how the translation and the rotation of tracers decouple and that information on the local mobility around the LFS domains may be gleaned from the tracer dynamics. According to the Stokes-Einstein relation and the Debye-Stokes-Einstein relation, the ratio of the translational (DT) and rotational (DR) diffusion coefficients is expected to be a constant over a range of T/η, where η and T denote the medium viscosity and temperature, respectively. In supercooled liquids and glasses, however, DT and DR decouple due to dynamic heterogeneity, thus DT/DR not being constant any more. In Wahnström glass-forming liquids, icosahedron LFS domains are the most long-lived ones and the mobility of neighbor particles around the icosahedron LFS domain is suppressed. We find from our simulations that the icosahedron tracers, similar in size and shape to the icosahedron LFS domains, experience drastic translation-rotation decoupling upon cooling. The local mobility of liquid particles around the icosahedron tracers is also suppressed significantly. On the other hand, tracers of FCC and HCP structures do not show translation-rotation decoupling in the Wahnström liquid. In KA glass-forming liquids, bicapped square antiprism LFS domains are the most long-lived LFS domains but are not correlated significantly with the local mobility. We find from our simulations that DT and DR of bicapped square antiprism tracers, also similar in size and shape to the bicapped square antiprism LFS domains, do not decouple

  6. Structure, rotational dynamics, and superfluidity of small OCS-doped He clusters.

    PubMed

    Moroni, Saverio; Sarsa, Antonio; Fantoni, Stefano; Schmidt, Kevin E; Baroni, Stefano

    2003-04-11

    The structural and dynamical properties of carbonyl sulfide (OCS) molecules solvated in helium clusters are studied using reptation quantum Monte Carlo, for cluster sizes n=3-20 He atoms. Computer simulations allow us to establish a relation between the rotational spectrum of the solvated molecule and the structure of the He solvent, and of both with the onset of superfluidity. Our results agree with a recent spectroscopic study of this system and provide a more complex and detailed microscopic picture of this system than inferred from experiments.

  7. Cyclic Opioid Peptides.

    PubMed

    Remesic, Michael; Lee, Yeon Sun; Hruby, Victor J

    2016-01-01

    For decades the opioid receptors have been an attractive therapeutic target for the treatment of pain. Since the first discovery of enkephalin, approximately a dozen endogenous opioid peptides have been known to produce opioid activity and analgesia, but their therapeutics have been limited mainly due to low blood brain barrier penetration and poor resistance to proteolytic degradation. One versatile approach to overcome these drawbacks is the cyclization of linear peptides to cyclic peptides with constrained topographical structure. Compared to their linear parents, cyclic analogs exhibit better metabolic stability, lower offtarget toxicity, and improved bioavailability. Extensive structure-activity relationship studies have uncovered promising compounds for the treatment of pain as well as further elucidate structural elements required for selective opioid receptor activity. The benefits that come with employing cyclization can be further enhanced through the generation of polycyclic derivatives. Opioid ligands generally have a short peptide chain and thus the realm of polycyclic peptides has yet to be explored. In this review, a brief history of designing ligands for the opioid receptors, including classic linear and cyclic ligands, is discussed along with recent approaches and successes of cyclic peptide ligands for the receptors. Various scaffolds and approaches to improve bioavailability are elaborated and concluded with a discourse towards polycyclic peptides.

  8. Annual reversible plasticity of feeding structures: cyclical changes of jaw allometry in a sea urchin.

    PubMed

    Ebert, Thomas A; Hernández, José Carlos; Clemente, Sabrina

    2014-03-22

    A wide variety of organisms show morphologically plastic responses to environmental stressors but in general these changes are not reversible. Though less common, reversible morphological structures are shown by a range of species in response to changes in predators, competitors or food. Theoretical analysis indicates that reversible plasticity increases fitness if organisms are long-lived relative to the frequency of changes in the stressor and morphological changes are rapid. Many sea urchin species show differences in the sizes of jaws (demi-pyramids) of the feeding apparatus, Aristotle's lantern, relative to overall body size, and these differences have been correlated with available food. The question addressed here is whether reversible changes of relative jaw size occur in the field as available food changes with season. Monthly samples of the North American Pacific coast sea urchin Strongylocentrotus purpuratus were collected from Gregory Point on the Oregon (USA) coast and showed an annual cycle of relative jaw size together with a linear trend from 2007 to 2009. Strongylocentrotus purpuratus is a long-lived species and under field conditions individuals experience multiple episodes of changes in food resources both seasonally and from year to year. Their rapid and reversible jaw plasticity fits well with theoretical expectations.

  9. Annual reversible plasticity of feeding structures: cyclical changes of jaw allometry in a sea urchin

    PubMed Central

    Ebert, Thomas A.; Hernández, José Carlos; Clemente, Sabrina

    2014-01-01

    A wide variety of organisms show morphologically plastic responses to environmental stressors but in general these changes are not reversible. Though less common, reversible morphological structures are shown by a range of species in response to changes in predators, competitors or food. Theoretical analysis indicates that reversible plasticity increases fitness if organisms are long-lived relative to the frequency of changes in the stressor and morphological changes are rapid. Many sea urchin species show differences in the sizes of jaws (demi-pyramids) of the feeding apparatus, Aristotle's lantern, relative to overall body size, and these differences have been correlated with available food. The question addressed here is whether reversible changes of relative jaw size occur in the field as available food changes with season. Monthly samples of the North American Pacific coast sea urchin Strongylocentrotus purpuratus were collected from Gregory Point on the Oregon (USA) coast and showed an annual cycle of relative jaw size together with a linear trend from 2007 to 2009. Strongylocentrotus purpuratus is a long-lived species and under field conditions individuals experience multiple episodes of changes in food resources both seasonally and from year to year. Their rapid and reversible jaw plasticity fits well with theoretical expectations. PMID:24500161

  10. Effect of cyclic freeze-thawing process on the structure and properties of collagen.

    PubMed

    Ding, Cuicui; Zhang, Min; Li, Guoying

    2015-09-01

    The influence of freeze-thawing cycles (named 'N') on the rheological and thermal properties of bovine skin collagen solution was investigated using a rheometer and differential scanning calorimetry (DSC). The results of dynamic frequency sweep tests showed that the elasticity of collagen increased as N increased to 3, 5 and 7. Especially, after the freeze-thawing cycles of N=7, the recovery capacity of collagen remarkably increased (from 17.76% to 74.98%) and the hysteresis loop areas of collagen also became larger (from 95.53 to 218.24 Pa/s). Moreover, DSC and non-isothermal kinetic analysis revealed that although the freeze-thawing process had little impact on the thermal denaturation temperature, the endothermic enthalpy was increased by 73% when N=7, as estimated from the area under the endothermic peak and from the Friedman isoconversional method. In addition, as observed by atomic force microscopy (AFM), the fibers of collagen became thicker after the process of freeze-thawing cycles, indicating that the aggregation of collagen molecules was enhanced in the process of freeze-thawing. Meanwhile, the morphology of freeze-thawed collagen sponge examined by scanning electron microscopy (SEM) exhibited a porous network structure, and the pores became more regular with increasing N.

  11. Triplet excited states of cyclic disulfides and related compounds: electronic structures, geometries, energies, and decay.

    PubMed

    Ginagunta, Saroja; Bucher, Götz

    2011-02-03

    We have performed a computational study on the properties of a series of heterocycles bearing two adjacent heteroatoms, focusing on the structures and electronic properties of their first excited triplet states. If the heteroatoms are both heavy chalcogens (S, Se, or Te) or isoelectronic species, then the lowest excited triplet state usually has (π*, σ*) character. The triplet energies are fairly low (30-50 kcal mol(-1)). The (π*, σ*) triplet states are characterized by a significantly lengthened bond between the two heteroatoms. Thus, in 1,2-dithiolane (1b), the S-S bond length is calculated to be 2.088 Å in the singlet ground state and 2.568 Å in the first triplet excited state. The spin density is predicted to be localized almost exclusively on the sulfur atoms. Replacing one heavy chalcogen atom by an oxygen atom or an NR group results in a significant destabilization of the (π*, σ*) triplet excited state, which then no longer is lower in energy than an open-chain biradical. The size of the heterocyclic ring also contributes to the stability of the (π*, σ*) triplet state, with five-membered rings being more favorable than six-membered rings. Benzoannulation, finally, usually lowers the energy of the (π*, σ*) triplet excited states. If one of the heteroatoms is an oxygen or nitrogen atom, however, the corresponding lowest triplet states are better described as σ,π-biradicals.

  12. Triaxial-band structures, chirality, and magnetic rotation in La133

    DOE PAGES

    Petrache, C. M.; Chen, Q. B.; Guo, S.; ...

    2016-12-05

    The structure of 133La has been investigated using the 116Cd(22Ne,4pn) reaction and the Gammasphere array. Three new bands of quadrupole transitions and one band of dipole transitions are identified and the previously reported level scheme is revised and extended to higher spins. The observed structures are discussed using the cranked Nilsson-Strutinsky formalism, covariant density functional theory, and the particle-rotor model. Triaxial configurations are assigned to all observed bands. For the high-spin bands it is found that rotations around different axes can occur, depending on the configuration. The orientation of the angular momenta of the core and of the activemore » particles is investigated, suggesting chiral rotation for two nearly degenerate dipole bands and magnetic rotation for one dipole band. As a result, it is shown that the h11/2 neutron holes present in the configuration of the nearly degenerate dipole bands have significant angular momentum components not only along the long axis but also along the short axis, contributing to the balance of the angular momentum components along the short and long axes and thus giving rise to a chiral geometry.« less

  13. Triaxial-band structures, chirality, and magnetic rotation in 133La

    NASA Astrophysics Data System (ADS)

    Petrache, C. M.; Chen, Q. B.; Guo, S.; Ayangeakaa, A. D.; Garg, U.; Matta, J. T.; Nayak, B. K.; Patel, D.; Meng, J.; Carpenter, M. P.; Chiara, C. J.; Janssens, R. V. F.; Kondev, F. G.; Lauritsen, T.; Seweryniak, D.; Zhu, S.; Ghugre, S. S.; Palit, R.

    2016-12-01

    The structure of 133La has been investigated using the (22Ne 116Cd,4 p n ) reaction and the Gammasphere array. Three new bands of quadrupole transitions and one band of dipole transitions are identified and the previously reported level scheme is revised and extended to higher spins. The observed structures are discussed using the cranked Nilsson-Strutinsky formalism, covariant density functional theory, and the particle-rotor model. Triaxial configurations are assigned to all observed bands. For the high-spin bands it is found that rotations around different axes can occur, depending on the configuration. The orientation of the angular momenta of the core and of the active particles is investigated, suggesting chiral rotation for two nearly degenerate dipole bands and magnetic rotation for one dipole band. It is shown that the h11 /2 neutron holes present in the configuration of the nearly degenerate dipole bands have significant angular momentum components not only along the long axis but also along the short axis, contributing to the balance of the angular momentum components along the short and long axes and thus giving rise to a chiral geometry.

  14. INTERNAL STRUCTURE OF ASTEROIDS HAVING SURFACE SHEDDING DUE TO ROTATIONAL INSTABILITY

    SciTech Connect

    Hirabayashi, Masatoshi; Sánchez, Diego Paul; Scheeres, Daniel J.

    2015-07-20

    Surface shedding of an asteroid is a failure mode where surface materials fly off due to strong centrifugal forces beyond the critical spin period, while the internal structure does not deform significantly. This paper proposes a possible structure of an asteroid interior that leads to surface shedding due to rapid rotation rates. A rubble pile asteroid is modeled as a spheroid composed of a surface shell and a concentric internal core, the entire assembly called the test body. The test body is assumed to be uniformly rotating around a constant rotation axis. We also assume that while the bulk density and the friction angle are constant, the cohesion of the surface shell is different from that of the internal core. First, developing an analytical model based on limit analysis, we provide the upper and lower bounds for the actual surface shedding condition. Second, we use a Soft-sphere Discrete Element Method (SSDEM) to study dynamical deformation of the test body due to a quasi-static spin-up. In this paper we show the consistency of both approaches. Additionally, the SSDEM simulations show that the initial failure always occurs locally and not globally. In addition, as the core becomes larger, the size of lofted components becomes smaller. These results imply that if there is a strong core in a progenitor body, surface shedding is the most likely failure mode.

  15. Prediction and verification of creep behavior in metallic materials and components for the space shuttle thermal protection system. Volume 2: Phase 2 subsize panel cyclic creep predictions

    NASA Technical Reports Server (NTRS)

    Cramer, B. A.; Davis, J. W.

    1975-01-01

    A method for predicting permanent cyclic creep deflections in stiffened panel structures was developed. The resulting computer program may be applied to either the time-hardening or strain-hardening theories of creep accumulation. Iterative techniques were used to determine structural rotations, creep strains, and stresses as a function of time. Deflections were determined by numerical integration of structural rotations along the panel length. The analytical approach was developed for analyzing thin-gage entry vehicle metallic-thermal-protection system panels subjected to cyclic bending loads at high temperatures, but may be applied to any panel subjected to bending loads. Predicted panel creep deflections were compared with results from cyclic tests of subsize corrugation and rib-stiffened panels. Empirical equations were developed for each material based on correlation with tensile cyclic creep data and both the subsize panels and tensile specimens were fabricated from the same sheet material. For Vol. 1, see N75-21431.

  16. Disordered amyloidogenic peptides may insert into the membrane and assemble into common cyclic structural motifs

    PubMed Central

    Jang, Hyunbum; Arce, Fernando Teran; Ramachandran, Srinivasan; Kagan, Bruce L.; Lal, Ratnesh; Nussinov, Ruth

    2014-01-01

    Aggregation of disordered amyloidogenic peptides into oligomers is the causative agent of amyloid-related diseases. In solution, disordered protein states are characterized by heterogeneous ensembles. Among these, β-rich conformers self-assemble via a conformational selection mechanism to form energetically-favored cross-β structures, regardless of their precise sequences. These disordered peptides can also penetrate the membrane, and electrophysiological data indicate that they form ion-conducting channels. Based on these and additional data, including imaging and molecular dynamic simulations of a range of amyloid peptides, Alzheimer’s amyloid-β (Aβ) peptide, its disease-related variants with point mutations and N-terminal truncated species, other amyloidogenic peptides, as well as a cytolytic peptide and a synthetic gel-forming peptide, we suggest that disordered amyloidogenic peptides can also present a common motif in the membrane. The motif consists of curved, moon-like β-rich oligomers associated into annular organizations. The motif is favored in the lipid bilayer since it permits hydrophobic side chains to face and interact with the membrane and the charged/polar residues to face the solvated channel pores. Such channels are toxic since their pores allow uncontrolled leakage of ions into/out of the cell, destabilizing cellular ionic homeostasis. Here we detail Aβ, whose aggregation is associated with Alzheimer’s disease (AD) and for which there are the most abundant data. AD is a protein misfolding disease characterized by a build-up of Aβ peptide as senile plaques, neurodegeneration, and memory loss. Excessively produced Aβ peptides may directly induce cellular toxicity, even without the involvement of membrane receptors through Aβ peptide-plasma membrane interactions. PMID:24566672

  17. On linear structure and phase rotation invariant properties of block M-PSK modulation codes

    NASA Technical Reports Server (NTRS)

    Kasami, Tadao; Takata, Toyoo; Fujiwara, Toru; Lin, Shu

    1991-01-01

    Two important structural properties of block M(=2')-ary PSK modulation codes, linear structure and phase symmetry, are investigated. An M-ary modulation code is first represented as a code with symbols from the integer group S(MPSK) = (0,1,2,...M-1) under modulo-M addition. Then the linear structure of block MPSK modulation codes over S(M-PSK) with respect to modulo-M vector addition is defined, and conditions are derived under which a block MPSK modulation code is linear. Once the linear structure is developed, the phase symmetry of block M-PSK modulation codes is studied. In particular, a necessary and sufficient condition for a block MPSK modulation code that is linear as a binary code to be invariant under 2 h 180 deg/M phase rotation (for h = 1 to l) is derived. Finally, a list of short 8PSK and 16PSK modulation codes is given, together with their linear structure and the smallest phase rotation for which a code is invariant.

  18. Near-infrared structure of fast and slow-rotating disk galaxies

    SciTech Connect

    Schechtman-Rook, Andrew; Bershady, Matthew A.

    2014-11-10

    We investigate the stellar disk structure of six nearby edge-on spiral galaxies using high-resolution JHK {sub s}-band images and three-dimensional radiative transfer models. To explore how mass and environment shape spiral disks, we selected galaxies with rotational velocities between 69 km s{sup –1} structure. Of the fast-rotating (V {sub rot} > 150 km s{sup –1}) galaxies, only NGC 4013 has the super-thin+thin+thick nested disk structure seen in NGC 891 and the Milky Way, albeit with decreased oblateness, while NGC 1055, a disturbed massive spiral galaxy, contains disks with h{sub z} ≲ 200 pc. NGC 4565, another fast-rotator, contains a prominent ring at a radius ∼5 kpc but no super-thin disk. Despite these differences, all fast-rotating galaxies in our sample have inner truncations in at least one of their disks. These truncations lead to Freeman Type II profiles when projected face-on. Slow-rotating galaxies are less complex, lacking inner disk truncations and requiring fewer disk components to reproduce their light distributions. Super-thin disk components in undisturbed disks contribute ∼25% of the total K {sub s}-band light, up to that of the thin-disk contribution. The presence of super-thin disks correlates with infrared flux ratios; galaxies with super-thin disks have f{sub K{sub s}}/f{sub 60} {sub μm}≤0.12 for integrated light, consistent with super-thin disks being regions of ongoing star-formation. Attenuation-corrected vertical color gradients in (J – K {sub s}) correlate with the observed disk structure and are consistent with population gradients with young-to-intermediate ages closer to the mid-plane, indicating that disk heating—or cooling—is a ubiquitous phenomenon.

  19. Differentially Rotating Structures and Angular Momentum Transport in the Prevalent Gravity of a Central Object*

    NASA Astrophysics Data System (ADS)

    Rousseau, F.; Coppi, B.

    2006-10-01

    The presence of angular momentum transport associated with an accretion process in an axisymmetric differentially rotating structure affects the equilibrium configuration that this can take and can introduce a toroidal Lorentz force with the associated poloidal current densities. All three components (vertical, radial and toroidal) of the total momentum conservation equation are considered. A sequence of ring solutions can be found by making use of the inequalities vNJrotation velocity, cs is the sound velocity and vNJ is a velocity related to the difference between the outward transport velocity of angular momentum transport and the inward accretion velocity. The outward angular momentum transport is considered as resulting from processes involving smaller scale lengths than those characterizing the described equilibrium configurations. *Sponsored in part by the U.S. DOE. B. Coppi and F. Rousseau Ap. J. 641 (1), 458 (2006)

  20. A numerical method for generating rapidly rotating bipolytropic structures in equilibrium

    NASA Astrophysics Data System (ADS)

    Kadam, Kundan; Motl, Patrick M.; Frank, Juhan; Clayton, Geoffrey C.; Marcello, Dominic C.

    2016-10-01

    We demonstrate that rapidly rotating bipolytropic (composite polytropic) stars and toroidal discs can be obtained using Hachisu's self-consistent field technique. The core and the envelope in such a structure can have different polytropic indices and also different average molecular weights. The models converge for high T/|W| cases, where T is the kinetic energy and W is the gravitational energy of the system. The agreement between our numerical solutions with known analytical as well as previously calculated numerical results is excellent. We show that the uniform rotation lowers the maximum core mass fraction or the Schönberg-Chandrasekhar limit for a bipolytropic sequence. We also discuss the applications of this method to magnetic braking in low-mass stars with convective envelopes.

  1. Rotational-vibrational structure of a quasi-linear molecule: CH/sub 2//sup +/

    SciTech Connect

    Lee, J.S.; Secrest, D.

    1988-04-07

    A new potential energy function is obtained for the ground electronic state of CH/sub 2//sup +/ through a Simons-Parr-Finlan (SPF) type expansion of an ab initio potential surface for this molecule. The SPF type potential is found to fit the a priori potential points extremely well and has reasonable physical properties along the vibrational coordinates of the molecule. The rotation-vibration states of this molecule are calculated for J = 0, 1, 2, and 3 by using this potential function. The calculations were carried out using a linear molecule Hamiltonian. Assignments have been made to each vibrational state. It is possible to identify the (1 1 0) state through the rotational structure of the molecule. This level was assigned to (0 4 0) previously. As in the previous calculations on this molecule, the Renner-Teller effect was neglected.

  2. Cyclic Dipeptide-based Ambidextrous Supergelators: Minimalistic Rational Design, Structure-Gelation Studies and In Situ Hydrogelation.

    PubMed

    Manchineella, Shivaprasad; Murugan, N Arul; Govindaraju, Thimmaiah

    2017-08-31

    Ambidextrous supergelators are developed through structure-gelation screening of rationally designed cyclic dipeptides (CDPs). The organo- and hydrogels of CDPs were thoroughly characterized by their minimal gelation concentration (MGC) for organic and aqueous solvents, thermal stability (Tg) and visco-elastic properties. Intermolecular hydrogen bonding, the major driving force for gelation was evaluated using temperature-dependent nuclear magnetic resonance (NMR) spectroscopy. The contribution of attractive van der Waals interaction of tBoc group in driving CDP gelation was ascertained using β-cyclodextrin (β-CD)-adamantane carboxylic acid (AC)-based host-guest gelation and 1H NMR studies. The self-assembled fibrous network of CDPs in organic and aqueous solvents responsible for the molecular gelation was elucidated using field emission scanning electron microscopy (FESEM) analysis. Among the CDPs studied CDP-2 found to be supergelator with MGC of 0.3 wt% and form in situ hydrogels under simulated physiological conditions. The in situ gelation property was evaluated by the incorporation of curcumin, as a model study to demonstrate the drug delivery application. Furthermore, supergelator CDP-2 was found to exhibit in cellulo cytocompatibility. Moreover, density functional theory (DFT) calculations were carried out to propose the microscopic structure for the self-assembly of CDP compounds and intermolecular N-H--O hydrogen bonding interactions appear to stabilize the fibrous network. The hydrophobic interactions among the tert-butyloxycarbonyl (tBoc) groups and π-π stacking interactions between phenyl rings contribute to the further stabilization of self-assembled 2D fibrous networks of CDPs. Overall, the present study highlights the in situ gelation property of CDP-based supergelators and their potential for biomedical and regenerative medicine applications.

  3. Effect of Isomeric Structures of Branched Cyclic Hydrocarbons on Densities and Equation of State Predictions at Elevated Temperatures and Pressures

    SciTech Connect

    Wu, Yue; Bamgbade, Babatunde A; Burgess, Ward A; Tapriyal, Deepak; Baled, Hseen O; Enick, Robert M; McHugh, Mark

    2013-07-25

    The cis and trans conformation of a branched cyclic hydrocarbon affects the packing and, hence, the density, exhibited by that compound. Reported here are density data for branched cyclohexane (C6) compounds including methylcyclohexane, ethylcyclohexane (ethylcC6), cis-1,2-dimethylcyclohexane (cis-1,2), cis-1,4-dimethylcyclohexane (cis-1,4), and trans-1,4-dimethylcyclohexane (trans-1,4) determined at temperatures up to 525 K and pressures up to 275 MPa. Of the four branched C6 isomers, cis-1,2 exhibits the largest densities and the smallest densities are exhibited by trans-1,4. The densities are modeled with the Peng–Robinson (PR) equation of state (EoS), the high-temperature, high-pressure, volume-translated (HTHP VT) PREoS, and the perturbed chain, statistical associating fluid theory (PC-SAFT) EoS. Model calculations highlight the capability of these equations to account for the different densities observed for the four isomers investigated in this study. The HTHP VT-PREoS provides modest improvements over the PREoS, but neither cubic EoS is capable of accounting for the effect of isomer structural differences on the observed densities. The PC-SAFT EoS, with pure component parameters from the literature or from a group contribution method, provides improved density predictions relative to those obtained with the PREoS or HTHP VT-PREoS. However, the PC-SAFT EoS, with either set of parameters, also cannot fully account for the effect of the C6 isomer structure on the resultant density.

  4. Effect of isomeric structures of branched cyclic hydrocarbons on densities and equation of state predictions at elevated temperatures and pressures.

    PubMed

    Wu, Yue; Bamgbade, Babatunde A; Burgess, Ward A; Tapriyal, Deepak; Baled, Hseen O; Enick, Robert M; McHugh, Mark A

    2013-07-25

    The cis and trans conformation of a branched cyclic hydrocarbon affects the packing and, hence, the density, exhibited by that compound. Reported here are density data for branched cyclohexane (C6) compounds including methylcyclohexane, ethylcyclohexane (ethylcC6), cis-1,2-dimethylcyclohexane (cis-1,2), cis-1,4-dimethylcyclohexane (cis-1,4), and trans-1,4-dimethylcyclohexane (trans-1,4) determined at temperatures up to 525 K and pressures up to 275 MPa. Of the four branched C6 isomers, cis-1,2 exhibits the largest densities and the smallest densities are exhibited by trans-1,4. The densities are modeled with the Peng-Robinson (PR) equation of state (EoS), the high-temperature, high-pressure, volume-translated (HTHP VT) PREoS, and the perturbed chain, statistical associating fluid theory (PC-SAFT) EoS. Model calculations highlight the capability of these equations to account for the different densities observed for the four isomers investigated in this study. The HTHP VT-PREoS provides modest improvements over the PREoS, but neither cubic EoS is capable of accounting for the effect of isomer structural differences on the observed densities. The PC-SAFT EoS, with pure component parameters from the literature or from a group contribution method, provides improved density predictions relative to those obtained with the PREoS or HTHP VT-PREoS. However, the PC-SAFT EoS, with either set of parameters, also cannot fully account for the effect of the C6 isomer structure on the resultant density.

  5. eCG concentrations, luteal structures, return to cyclicity, and postabortion fertility in embryo transfer recipient mares.

    PubMed

    Cuervo-Arango, J; Aguilar, J J; Vettorazzi, M L; Martínez-Boví, R

    2015-10-01

    The present study characterizes the relationship between the levels of eCG, ovarian morphology, resumption of cyclicity, and fertility in postaborted embryo transfer recipient mares. A total of 32 pregnant recipient mares carrying a male fetus were aborted at approximately 65 days of gestation by single transcervical administration of cloprostenol. In addition, 25 gestation age-matched mares were used as nonaborted controls. The concentration of progesterone, but not of eCG, differed significantly between controls and aborted mares 48 hours after abortion. Of treated mares, 84.4% (27 of 32) expelled the fetus within 48 hours of treatment. The eCG concentration and the number of supplementary luteal structures were lower in mares aborted in November (equivalent to May in Northern Hemisphere) than in January. A total of 6.2%, 37.5%, and 56.2% of the mares entered anestrus, ovulated normally, and had 1 to 2 consecutive anovulatory cycles, respectively. The mean interval from abortion to the first ovulation was 28.5 ± 3.3 days (range, 5-65 days). The correlation between the levels of eCG at abortion and the interval to the first ovulation was poor (r = 0.38; P = 0.03). Of aborted mares, 90% (18 of 20) were reused and became pregnant after embryo transfer at a mean of 57.6 ± 4.4 days after abortion (range, 19-103 days) and eCG concentration of 0.9 ± 0.3 IU/mL (range, 0.1-3.6 IU/mL). In conclusion, the levels of eCG at the time of abortion were extremely variable and did not correlate well with the number of luteal structures or the interval from abortion to the first ovulation. Copyright © 2015 Elsevier Inc. All rights reserved.

  6. Rotational spectra of rare isotopic species of fluoroiodomethane: Determination of the equilibrium structure from rotational spectroscopy and quantum-chemical calculations

    NASA Astrophysics Data System (ADS)

    Puzzarini, Cristina; Cazzoli, Gabriele; López, Juan Carlos; Alonso, José Luis; Baldacci, Agostino; Baldan, Alessandro; Stopkowicz, Stella; Cheng, Lan; Gauss, Jürgen

    2012-07-01

    Supported by accurate quantum-chemical calculations, the rotational spectra of the mono- and bi-deuterated species of fluoroiodomethane, CHDFI and CD2FI, as well as of the 13C-containing species, 13CH2FI, were recorded for the first time. Three different spectrometers were employed, a Fourier-transform microwave spectrometer, a millimeter/submillimter-wave spectrometer, and a THz spectrometer, thus allowing to record a huge portion of the rotational spectrum, from 5 GHz up to 1.05 THz, and to accurately determine the ground-state rotational and centrifugal-distortion constants. Sub-Doppler measurements allowed to resolve the hyperfine structure of the rotational spectrum and to determine the complete iodine quadrupole-coupling tensor as well as the diagonal elements of the iodine spin-rotation tensor. The present investigation of rare isotopic species of CH2FI together with the results previously obtained for the main isotopologue [C. Puzzarini, G. Cazzoli, J. C. López, J. L. Alonso, A. Baldacci, A. Baldan, S. Stopkowicz, L. Cheng, and J. Gauss, J. Chem. Phys. 134, 174312 (2011);, 10.1063/1.3583498 G. Cazzoli, A. Baldacci, A. Baldan, and C. Puzzarini, Mol. Phys. 109, 2245 (2011)], 10.1080/00268976.2011.609142 enabled us to derive a semi-experimental equilibrium structure for fluoroiodomethane by means of a least-squares fit procedure using the available experimental ground-state rotational constants together with computed vibrational corrections. Problems related to the missing isotopic substitution of fluorine and iodine were overcome thanks to the availability of an accurate theoretical equilibrium geometry (computed at the coupled-cluster singles and doubles level augmented by a perturbative treatment of triple excitations).

  7. Rotational spectra of rare isotopic species of fluoroiodomethane: determination of the equilibrium structure from rotational spectroscopy and quantum-chemical calculations.

    PubMed

    Puzzarini, Cristina; Cazzoli, Gabriele; López, Juan Carlos; Alonso, José Luis; Baldacci, Agostino; Baldan, Alessandro; Stopkowicz, Stella; Cheng, Lan; Gauss, Jürgen

    2012-07-14

    Supported by accurate quantum-chemical calculations, the rotational spectra of the mono- and bi-deuterated species of fluoroiodomethane, CHDFI and CD(2)FI, as well as of the (13)C-containing species, (13)CH(2)FI, were recorded for the first time. Three different spectrometers were employed, a Fourier-transform microwave spectrometer, a millimeter/submillimter-wave spectrometer, and a THz spectrometer, thus allowing to record a huge portion of the rotational spectrum, from 5 GHz up to 1.05 THz, and to accurately determine the ground-state rotational and centrifugal-distortion constants. Sub-Doppler measurements allowed to resolve the hyperfine structure of the rotational spectrum and to determine the complete iodine quadrupole-coupling tensor as well as the diagonal elements of the iodine spin-rotation tensor. The present investigation of rare isotopic species of CH(2)FI together with the results previously obtained for the main isotopologue [C. Puzzarini, G. Cazzoli, J. C. López, J. L. Alonso, A. Baldacci, A. Baldan, S. Stopkowicz, L. Cheng, and J. Gauss, J. Chem. Phys. 134, 174312 (2011); G. Cazzoli, A. Baldacci, A. Baldan, and C. Puzzarini, Mol. Phys. 109, 2245 (2011)] enabled us to derive a semi-experimental equilibrium structure for fluoroiodomethane by means of a least-squares fit procedure using the available experimental ground-state rotational constants together with computed vibrational corrections. Problems related to the missing isotopic substitution of fluorine and iodine were overcome thanks to the availability of an accurate theoretical equilibrium geometry (computed at the coupled-cluster singles and doubles level augmented by a perturbative treatment of triple excitations).

  8. Performance analysis of continuous tracking laser Doppler vibrometry applied to rotating structures in coast-down

    NASA Astrophysics Data System (ADS)

    Martarelli, M.; Castellini, P.

    2012-06-01

    In this paper a performance analysis of the so-called tracking continuous scanning laser Doppler vibrometry (TCSLDV) exploited in coast-down has been performed. This non-contact measurement system is able to scan continuously over a rotating surface during coast-down and to determine vibration operational deflection shapes (ODSs) and natural frequencies in short time, i.e. the temporal extent of the coast-down. The method is based on a laser Doppler vibrometer (LDV) whose laser beam is driven to scan continuously over the whole rotor surface synchronously with its rotation, so that the LDV output is modulated by the structure's ODSs. This technique has a full-field nature that enables it to measure simultaneously the time and spatial dependence of the vibration in a unique measurement. However, the TCSLDV presents some criticalities in practical applications, especially when applied to rotary transient and fast processes. In fact, if the vibration is transient and decays very fast, then the laser beam could not have had the time to scan the complete structure surface and the modulation of the ODS could be partial. An analytical model reproducing a representative experiment has been developed in order to evaluate the sensitivity of results to testing conditions. The laser beam trajectory in both the fixed and rotating reference systems has been synthesized showing its dependence on experimental parameters as the rotation speed variation during coast-down. It has been demonstrated the decrease in speed induces the deformation of the laser trajectory influencing the LDV output time history, spectrum and consequently the recovered ODS.

  9. Isolation and structural analysis of the cyclic fatty acid monomers formed from eicosapentaenoic and docosahexaenoic acids during fish oil deodorization.

    PubMed

    Berdeaux, Olivier; Fournier, Véronique; Lambelet, Pierre; Dionisi, Fabiola; Sébédio, Jean Louis; Destaillats, Frédéric

    2007-01-05

    Long-chain polyunsaturated fatty acids (LC-PUFAs) present in fish oils are thermolabile molecules. Among the degradation reactions encountered, thermal cyclization occurs during refining or other heat treatments. Numerous studies have been carried out in the past to quantify and determine the structures of cyclic fatty acid monomers (CFAMs) formed from oleic, linoleic and linolenic acids in heated vegetable oils. Recently, much attention have been given to LC-PUFAs due to their potential health benefits. However, data on quantification of CFAMs formed from these fatty acids, such as eicosapentaenoic acid (EPA, cis-5, cis-8, cis-11, cis-14, cis-17 20:5) and docosahexaenoic acid (DHA, cis-4, cis-7, cis-10, cis-13, cis-16, cis-19 22:6), the two main LC-PUFAs in fish oils, are scarce. In the present study, structural analyses of CFAMs formed from EPA and DHA during the deodorization of fish oil are presented. Fish oil sample was deodorized at 250 degrees C for 3 h under a pressure of 1.5 mbar in a laboratory deodorizer. The CFAMs formed during heat treatment of fish oil were isolated by a combination of saponification, esterification, urea fractionations and column chromatography. Structural analyses of C20- and C22-CFAMs were achieved by gas-chromatography electronic-ionization mass-spectrometry (GC-EI-MS) of their 4,4-dimethyloxazoline (DMOX) derivatives. We identified seven out of 13 possible structures of hydrogenated CFAMs formed from EPA, and nine out of 16 possible structures of CFAM formed from DHA. Major CFAMs from both EPA and DHA were cyclohexyl isomers. All possible cyclohexyl isomers were found but only nine out of 18 of the cyclopentyl isomers were present in concentration sufficient for identification. Chemical mechanisms involved in the formation of polyunsaturated LC-PUFAs have been investigated. The results have shown that general principle involved in the cyclization of LC-PUFAs is same as that for the thermal cyclization of oleic, linoleic and alpha

  10. Comparing binary systems from rotating parent gas structures with different total masses

    NASA Astrophysics Data System (ADS)

    Arreaga-García, Guillermo

    2017-03-01

    In this paper we continue the investigation reported by Arreaga-Garcia (Rev. Mex. Astron. Astrofís. 52(1):1-15, 2016) concerning the morphology of binary configurations obtained via the collapse of rotating parent gas structures with total masses in the range of MT= 1 to 5 M_{⊙}. Here we extend the mass range and consider the collapse of two uniform gas clumps of MT = 50 and 400 M_{⊙}, so that they also rotate rigidly in such a way that its approximate virial parameter takes the values of 0.5, 1.5, and 2.5 and their collapse is induced initially by implementing an azimuthal mass perturbation. To assess the effects of the total mass of the parent gas structure on the nature of the resulting binary configurations, we also consider the collapse of two cores of MT = 1 and 5 M_{⊙}. We calculate the collapse of all these parent gas structures using three values of the ratio of thermal energy to potential energy, α, and for two values of the mass perturbation amplitude. For most of our models, we next calculate the extreme value of the ratio of rotational energy to potential energy, β, so that a model with a slightly higher β value would no longer collapse. We finally calculate the binary separations, masses and some integral properties of the binary fragments, the αf and βf and present them in terms of the total mass of the parent structure.

  11. Structural transformation during Li/Na insertion and theoretical cyclic voltammetry of the δ-NH4V4O10 electrode: a first-principles study.

    PubMed

    Sarkar, Tanmay; Kumar, Parveen; Bharadwaj, Mridula Dixit; Waghmare, Umesh

    2016-04-14

    A double layer δ-NH4V4O10, due to its high energy storage capacity and excellent rate capability, is a very promising cathode material for Li-ion and Na-ion batteries for large-scale renewable energy storage in transportation and smart grids. While it possesses better stability, and higher ionic and electronic conductivity than the most widely explored V2O5, the mechanisms of its cyclability are yet to be understood. Here, we present a theoretical cyclic voltammetry as a tool based on first-principles calculations, and uncover structural transformations that occur during Li(+)/Na(+) insertion (x) into (Lix/Nax)NH4V4O10. Structural distortions associated with single-phase and multi-phase structural changes during the insertion of Li(+)/Na(+), identified through the analysis of voltage profile and theoretical cyclic voltammetry are in agreement with the reported experimental electrochemical measurements on δ-NH4V4O10. We obtain an insight into its electronic structure with a lower band gap that is responsible for the high rate capability of (Lix/Nax) δ-NH4V4O10. The scheme of theoretical cyclic voltammetry presented here will be useful for addressing issues of cyclability and energy rate in other electrode materials.

  12. Theoretical investigations of the thermochemistry, structures, and internal rotation of conjugated polyynes

    NASA Astrophysics Data System (ADS)

    Jarowski, Peter D.

    isodesmic equations with CBS-RAD data and also with the block localized wavefunction (BLW) method. The new estimates give essentially the same vinyl (22.3 kcal/mol) and ethynyl (21.9 kcal/mol) stabilization energies in the allyl and propargyl radicals, contrary to conventional evaluations. Likewise, the vinyl and ethynyl stabilizations in di-substituted and tri-substituted radicals are similar. These conclusions are corroborated with the block localized wavefunction (BLW) method, which is used to analyze resonance stabilization energies in the radical systems and hyperconjugative stabilization energies in the reference hydrocarbons. Chapter 3 presents the structures, heats of formation, and strain energies of diacetylene (buta-1,3-diynediyl) expanded molecules computed with ab initio and molecular mechanics calculations. Expanded cubane, prismane, tetrahedrane, and expanded monocyclics and bicyclics were optimized at the HF/6-31G(d) and B3LYP/6-31G(d) levels. The heats of formation of these systems were obtained from isodesmic equations at the HF/6-31G(d) level. Heats of formation were also calculated from Benson group equivalents. The strain energies of these expanded molecules were estimated by several independent methods. An adapted MM3* molecular mechanics force field, specifically parameterized to treat conjugated acetylene units, was employed for one measure of strain energy and as an additional method for structural analysis. Expanded dodecahedrane and icosahedrane were calculated by this method. Expanded molecules were considered structurally in the context of their potential material applications. Chapter 4 addresses the computation of the rotational barriers of substituted ethynlene and butatriene as well as their geometric and electronic structures. The barriers to internal rotation of methylated, ethynylated, and vinylated butatrienes and alkenes were calculated at the CASPT2/6-31G(d)//B3LYP/6-31G(d) level. Calculated butatriene rotational barriers are lower

  13. Horizon structure and shadow of rotating Einstein-Born-Infeld black holes

    NASA Astrophysics Data System (ADS)

    Atamurotov, Farruh

    2016-07-01

    We investigate the horizon structure of the rotating Einstein-Born-Infeld solution which goes over to the Einstein-Maxwell's Kerr-Newman solution as the Born-Infeld parameter goes to innity ( ! 1). We nd that for a given , mass M and charge Q, there exist critical spinning parameter aE and rEH, which corresponds to an extremal Einstein-Born-Infeld black hole with degenerate horizons, and aE decreases and rEH increases with increase in the Born-Infeld parameter . While a < aE describe a non-extremal Einstein-Born- Infeld black hole with outer and inner horizons. Similarly, the effect of on innite redshift surface and in turn on ergoregion is also included. It is well known that a black hole can cast a shadow as an optical appearance due to its strong gravitational eld. We also investigate the shadow cast by the rotating Einstein- Born-Infeld black hole and demonstrate that the null geodesic equations can be integrated that allows us to investigate the shadow cast by a black hole which is found to be a dark zone covered by a circle. Interestingly, the shadows of Einstein-Born-Infeld black hole is slightly smaller than for the Reissner-Nordstrom black hole which are concentric circles, for different values of the Born-Infeld parameter , whose radius decreases with increase in the value of parameter . The shadows for the rotating Einstein-Born-Infeld solution are also included.

  14. Rotational spectroscopy and equilibrium structures of S3 and S4.

    PubMed

    Thorwirth, S; McCarthy, M C; Gottlieb, C A; Thaddeus, P; Gupta, H; Stanton, J F

    2005-08-01

    The sulfur molecules thiozone S3 and tetrasulfur S4 have been observed in a supersonic molecular beam in the centimeter-wave band by Fourier transform microwave spectroscopy, and in the millimeter- and submillimeter-wave bands in a low-pressure glow discharge. For S3 over 150 rotational transitions between 10 and 458 GHz were measured, and for S4 a comparable number between 6 and 271 GHz. The spectrum of S3 is reproduced to within the measurement uncertainties by an asymmetric top Hamiltonian with three rotational and 12 centrifugal distortion constants; ten distortion constants, but an additional term to account for very small level shifts caused by interchange tunneling, are required to reproduce to comparable accuracy the spectrum of S4. Empirical equilibrium (r(e)(emp)) structures of S3 and S4 were derived from experimental rotational constants of the normal and sulfur-34 species and vibrational corrections from coupled-cluster theory calculations. Quantum chemical calculations show that interchange tunneling occurs because S4 automerizes through a transition state with D2h symmetry which lies about 500 cm(-1) above the two equivalent C2upsilon minima on the potential energy surface.

  15. Rotation-stimulated structures in the CN and C3 comae of comet 103P/Hartley 2 close to the EPOXI encounter

    NASA Astrophysics Data System (ADS)

    Waniak, W.; Borisov, G.; Drahus, M.; Bonev, T.

    2012-07-01

    Context. In late 2010, a Jupiter family comet 103P/Hartley 2 was the subject of an intensive world-wide investigation. On UT October 20.7, the comet approached the Earth within only 0.12 AU, and on UT November 4.6 it was visited by the NASA EPOXI spacecraft. Aims: We joined this international effort and organized a ground-based observing campaign with three key goals to: (1) measure the parameters of the nucleus rotation in a time series of CN; (2) investigate the compositional structure of the coma by comparing the CN images with nightly snapshots of C3; and (3) investigate the photochemical relation of CN to HCN, using the HCN data collected nearly simultaneously with our images. Methods: The images were obtained through narrowband filters using the two-meter telescope of the Rozhen National Astronomical Observatory. They were taken over four nights about the moment of the EPOXI encounter. Image processing methods and periodicity analysis techniques were used to identify transient coma structures and investigate their repeatability and kinematics. Results: We observe shells, arc-, jet- and spiral-like patterns that are very similar for the CN and C3 comae. The CN features expanded outwards with the sky-plane projected velocities of between 0.1 to 0.3 km s-1. A corkscrew structure, observed on November 6, evolved with a much higher velocity of 0.66 km s-1. The photometry of the inner coma of CN shows variability with a period of 18.32 ± 0.30 h (valid for the middle moment of our run, UT 2010 Nov 5.0835), which we attribute to the nucleus rotation. This result is fully consistent with independent determinations around the same time by other teams. The pattern of repeatability is, however, imperfect, which is understendable given the suggested excitation of the rotation state, and the variability detected in CN correlates well with the cyclic changes in HCN, but only in the active phases. The identified coma structures, along with the snapshot of the nucleus

  16. Cyclic multiverses

    NASA Astrophysics Data System (ADS)

    Marosek, Konrad; Dąbrowski, Mariusz P.; Balcerzak, Adam

    2016-09-01

    Using the idea of regularization of singularities due to the variability of the fundamental constants in cosmology we study the cyclic universe models. We find two models of oscillating and non-singular mass density and pressure (`non-singular' bounce) regularized by varying gravitational constant G despite the scale factor evolution is oscillating and having sharp turning points (`singular' bounce). Both violating (big-bang) and non-violating (phantom) null energy condition models appear. Then, we extend this idea on to the multiverse containing cyclic individual universes with either growing or decreasing entropy though leaving the net entropy constant. In order to get an insight into the key idea, we consider the doubleverse with the same geometrical evolution of the two `parallel' universes with their physical evolution [physical coupling constants c(t) and G(t)] being different. An interesting point is that there is a possibility to exchange the universes at the point of maximum expansion - the fact which was already noticed in quantum cosmology. Similar scenario is also possible within the framework of Brans-Dicke theory where varying G(t) is replaced by the dynamical Brans-Dicke field φ(t) though these theories are slightly different.

  17. Initial results of a structured rotation in hematology and transfusion medicine for anesthesiology residents.

    PubMed

    Rebel, Annette; Hassan, Zaki-Udin; Boral, Leonard; Lin, Yushun; DiLorenzo, Amy; Schell, Randall M

    2011-09-01

    To develop and evaluate a new curriculum in transfusion medicine for anesthesiology residents. Quasi-experimental study. Single center, pilot curriculum in the anesthesiology residency program at a university-affiliated medical center. Group TM consisted of residents who participated in the one month-long transfusion medicine rotation in postgraduate year 2 (PGY2; n = 9). The comparison group (non-TM) consisted of residents who had no exposure to the transfusion medicine rotation (n = 21). We compared results of the 2009 American Board of Anesthesiology In-Training Exam (ABA-ITE) 2009 by residents of our program with the national performance of residents in the first clinical anesthesia year (AMG CA1 = PGY-2) and second clinical anesthesia year (AMG CA2 = PGY-3) on transfusion medicine/hematology knowledge. Performance on a pre-test and post-test of those who took part in the transfusion medicine curriculum, and overall performance on the ABA-ITE, of departmental residents who had and had not participated in the Transfusion Medicine curriculum within the target knowledge area of hematology/transfusion medicine and compared against national peer performance data, was assessed. An anonymous electronic survey (5-Point Likert scale) was used to assess the perceived educational value of the curriculum. Transfusion medicine-related knowledge of anesthesia residents markedly improved from the pre- to post-rotation examination and on the ABA-ITE. In the ABA-ITE 2009, the TM group performed better than their national peers (AMG CA1 and CA2) in the hematology content area. The post-rotation anonymous resident survey indicated high resident satisfaction. A structured transfusion medicine curriculum improved anesthesiology resident knowledge in transfusion medicine and was associated with high learner satisfaction. Copyright © 2011 Elsevier Inc. All rights reserved.

  18. Molecular and Electronic Structure of Cyclic Trinuclear Gold(I) Carbeniate Complexes: Insights for Structure/Luminescence/Conductivity Relationships

    SciTech Connect

    McDougaldJr, Roy N; Chilukuri, Bhaskar; Jia, Huiping; Perez, Michael R; Rabaa, Hassan; Wang, Xiaoping; Nesterov, Vladimir; Cundari, Thomas R.; Gnade, Bruce E; Omary, Mohammad A

    2014-01-01

    An experimental and computational study of correlations between solid-state structure and optical/electronic properties of cyclotrimeric gold(I) carbeniates, [Au-3(RN=COR')(3)] (R, R' = H, Me, Bu-n, or (c)Pe), is reported. Synthesis and structural and photophysical characterization of novel complexes [Au-3(MeN=(COBu)-Bu-n)(3)], [Au-3((BuN)-Bu-n=COMe)(3)], [Au-3((BuN)-Bu-n=(COBu)-Bu-n)(3)], and [Au-3((c)PeN=COMe)(3)] are presented. Changes in R and R' lead to distinctive variations in solid-state stacking, luminescence spectra, and conductive properties. Solid-state emission and excitation spectra for each complex display a remarkable dependence on the solid-state packing of the cyclotrimers. The electronic structure of [Au-3(RN=COR')(3)] was investigated via molecular and solid-state simulations. Calculations on [Au-3(HN=COH)(3)] models indicate that the infinitely extended chain of eclipsed structures with equidistant Au-Au intertrimer aurophilic bonding can have lower band gaps, smaller Stokes shifts, and reduced reorganization energies (lambda). The action of one cyclotrimer as a molecular nanowire is demonstrated via fabrication of an organic field effect transistor and shown to produce a p-type field effect. Hole transport for the same cyclotrimer-doped within a poly(9-vinylcarbazole) host-produced a colossal increase in current density from similar to 1 to similar to 1000 mA/cm(2). Computations and experiments thus delineate the complex relationships between solid-state morphologies, electronic structures, and optoelectronic properties of gold(I) carbeniates.

  19. Effect of bimaxillary rotational setback surgery on upper airway structure in skeletal class III deformities.

    PubMed

    Hsieh, Yuh-Jia; Chen, Yi-Chieh; Chen, Yin-An; Liao, Yu-Fang; Chen, Yu-Ray

    2015-02-01

    Upper airway narrowing has been a concern of mandibular setback. The aims of this study were (1) to evaluate the effect of bimaxillary rotational setback surgery on upper airway structure in patients with skeletal class III deformities, and (2) to compare the preoperative and postoperative upper airways of class III patients with age- and sex-matched class I control subjects. The upper airways of 36 adults who consecutively underwent bimaxillary rotational setback surgery for skeletal class III deformities were assessed by means of cone-beam computed tomography before and at least 6 months after surgery. Results were compared with those of age- and sex-matched control subjects with skeletal class I structure. Before surgery, the class III patients had significantly larger velopharyngeal, oropharyngeal, and hypopharyngeal volumes than did the control subjects (all p < 0.01). The velopharyngeal, oropharyngeal, and hypopharynx volumes decreased significantly after surgery (all p < 0.01). The postoperative airways of class III patients were similar with regard to velopharyngeal, oropharyngeal, and hypopharyngeal volume (all p > 0.01) compared to control subjects. The postoperative velopharyngeal and oropharyngeal airway volumes were associated with the baseline airway volume (p < 0.001) and horizontal movement of the soft palate (p < 0.01). These results suggest that upper airway volume is decreased after bimaxillary rotational setback surgery for skeletal class III deformities, but is not smaller than in normal controls, and the postoperative upper airway volume is related to airway volume at baseline and changes in the surrounding structures. Therapeutic, III.

  20. The molecular structure of cyclopropylgermane from the rotational spectra of 41 isotopomers

    NASA Astrophysics Data System (ADS)

    Epple, K. J.; Rudolph, H. D.

    1992-04-01

    The microwave rotational spectra of 41 isotopomers of cyclopropylgermane, C 3H 5GeH 3, many of them multiply substituted, have been measured, mainly by mw-mw double resonance. The ground state rotational constants were determined by least-squares fits to the spectra with fourth order centrifugal distortion included. A number of methods, some of them of recent origin, have been employed to determine the molecular structure of cyclopropylgermane from the large collection of substitution data. The results are summarized and compared: structures of the types r0, r1, ɛ = rΔ1, rB, α = rΔ B, rs, rs-fit, and rmρ. A detailed structure, which was obtained with no assumptions other than molecular Cs symmetry, is reported. Significant evidence for the CC bond length disparity, the germyl group tilt and deformation, and the methylene group deformation is given. The endo GeH bond and the two neighboring CH bonds are longer and more inclined towards each other than they would be without the departure from local bonding symmetry. This is presumably due to the interaction between the cyclopropyl ring and the substituent. The molecular electric dipole moment, essentially directed along the CGe bond, has been obtained from Stark effect measurements of the parent isotopomer, | μa| = 0.684(7) D, μb = 0, | μc| = 0.261(8) D, |μ| = 0.732(9) D. From several doublet transitions of the first excited state of germyl torsion of the parent isotopomer, the internal rotation hindering potential has been calculated as V3 = 5.58(20) kJ/mole.

  1. Plexus structure imaging with thin slab MR neurography: rotating frames, fly-throughs, and composite projections

    NASA Astrophysics Data System (ADS)

    Raphael, David T.; McIntee, Diane; Tsuruda, Jay S.; Colletti, Patrick; Tatevossian, Raymond; Frazier, James

    2006-03-01

    We explored multiple image processing approaches by which to display the segmented adult brachial plexus in a three-dimensional manner. Magnetic resonance neurography (MRN) 1.5-Tesla scans with STIR sequences, which preferentially highlight nerves, were performed in adult volunteers to generate high-resolution raw images. Using multiple software programs, the raw MRN images were then manipulated so as to achieve segmentation of plexus neurovascular structures, which were incorporated into three different visualization schemes: rotating upper thoracic girdle skeletal frames, dynamic fly-throughs parallel to the clavicle, and thin slab volume-rendered composite projections.

  2. First identification of rotational band structures in 91 75 166Re

    NASA Astrophysics Data System (ADS)

    Li, H. J.; Doncel, M.; Patial, M.; Cederwall, B.; Bäck, T.; Jakobsson, U.; Auranen, K.; Bönig, S.; Drummond, M.; Grahn, T.; Greenlees, P.; HerzáÅ, A.; Joss, D. T.; Julin, R.; Juutinen, S.; Konki, J.; Kröll, T.; Leino, M.; McPeake, C.; O'Donnell, D.; Page, R. D.; Pakarinen, J.; Partanen, J.; Peura, P.; Rahkila, P.; Ruotsalainen, P.; Sandzelius, M.; Sarén, J.; Sayǧı, B.; Scholey, C.; Sorri, J.; Stolze, S.; Taylor, M. J.; Thornthwaite, A.; Uusitalo, J.; Xiao, Z. G.

    2015-07-01

    Excited states in the odd-odd, highly neutron-deficient nucleus 166Re have been investigated via the 92Mo(78Kr,3 p 1 n )166Re reaction. Prompt γ rays were detected by the JUROGAM II γ -ray spectrometer, and the recoiling fusion-evaporation products were separated by the recoil ion transport unit (RITU) gas-filled recoil separator and implanted into the Gamma Recoil Electron Alpha Tagging spectrometer located at the RITU focal plane. The tagging and coincidence techniques were applied to identify the γ -ray transitions in 166Re, revealing two collective, strongly coupled rotational structures, for the first time. The more strongly populated band structure is assigned to the π h11 /2[514 ] 9 /2-⊗ν i13 /2[660 ] 1 /2+ Nilsson configuration, while the weaker structure is assigned to be built on a two-quasiparticle state of mixed π h11 /2[514 ] 9 /2-⊗ν [h9 /2f7 /2] 3 /2- character. The configuration assignments are based on the electromagnetic characteristics and rotational properties, in comparison with predictions from total Routhian surface and particle-rotor model calculations.

  3. Helioseismic Observations of the Structure and Dynamics of a Rotating Sunspot Beneath the Solar Surface

    NASA Technical Reports Server (NTRS)

    Zhao, Junwei; Kosovichev, Alexander G.

    2003-01-01

    Time-distance helioseismology is applied to study the subphotospheric structures and dynamics of an unusually fast-rotating sunspot observed by the Michelson Doppler Imager on bead SOH0 in 2000 August. The subsurface sound speed structures and velocity fields are obtained for the sunspot region at different depths from 0 to 12 Mm. By comparing the subsurface sound speed variations with the surface magnetic field, we find evidence for structural twists beneath the visible surface of this active region, which may indicate that magnetic twists often seen at the photosphere also exist beneath the photosphere. We also report on the observation of subsurface horizontal vortical flows that extend to a depth of 5 Mm around this rotating sunspot and present evidence that opposite vortical flows may exist below 9 Mm. It is suggested that the vortical flows around this active region may build up a significant amount of magnetic helicity and energy to power solar eruptions. Monte Carlo simulation has been performed to estimate the error propagation, and in addition the sunspot umbra is masked to test the reliability of our inversion results. On the basis of the three-dimensional velocity fields obtained from the time-distance helioseismology inversions, we estimate the subsurface kinetic helicity at different depths for the first time and conclude that it is comparable to the current helicity estimated from vector magnetograms.

  4. Rotating Pip Detection and Stall Warning in High-Speed Compressors Using Structure Function

    NASA Technical Reports Server (NTRS)

    Bright, Michelle M.; Qammar, Helen; Vhora, Hanif; Schaffer, Michael

    1999-01-01

    A statistic for both rotating pip and incipient stall detection, called Structure Function is introduced for use in high speed research compressor environments. Experimental studies on stall inception processes have long observed two types of pre-stall compressor activity. Presently there exist methods for indicating modal stall precursive events in the compressor. This is a first application of a new method to detect rotating pip activity prior to stall in research compressors. The algorithm requires a very short sample of data to distinguish pip activity prior to stall, and thus may be used in a real time application. Additionally, this Structure Function algorithm is also used as a single sensor stall warning method under a variety of operating conditions, including clean inlet conditions, radially and circumferentially distorted inlet conditions, and in examples of steady air injection along the casing, and controlled air injection conditions. Structure Function provides a potential advantage over linear spectral techniques and wavelet algorithms for stall detection due to the simplicity of the algorithm and because it does not rely on a priori knowledge of frequency content.

  5. An experimental study on columnar vortex structures in rotating Rayleigh-Benard convection

    NASA Astrophysics Data System (ADS)

    Tasaka, Yuji; Fujita, Kodai; Murai, Yuichi; Yanagisawa, Takatoshi

    2016-11-01

    A scanning PIV system was developed to investigate columnar vortex structures in rotating Rayleigh-Benard convection in a range of Taylor number, 6 . 0 ×106 <= Ta <= 1 . 0 ×108 , at constant Rayleigh number, Ra = 1 . 0 ×107 . Horizontal vortex advection that is much slower than the vertical scanning motion by a motor driven stage of a laser light sheet allows capturing quasi-instantaneous 3D vortex structures. Vortex distributions at each scanning plane were represented by contour of stream function calculated from a planner velocity vector field measured by PIV with assuming quasi-two dimensional flow field at the planes. 3D structure at each Ta number was visualized by iso-surface of the stream function and the vertical velocity component was estimated from the planner velocity fields via equation of continuity for incompressible fluids. These results suggested that the flow transportation is emphasized by straightening of the columnar vortices with increasing Ta . This may correspond to improvement of Nusselt number with background rotation at the present range of Ta .

  6. Intelligent Method for Diagnosing Structural Faults of Rotating Machinery Using Ant Colony Optimization

    PubMed Central

    Li, Ke; Chen, Peng

    2011-01-01

    Structural faults, such as unbalance, misalignment and looseness, etc., often occur in the shafts of rotating machinery. These faults may cause serious machine accidents and lead to great production losses. This paper proposes an intelligent method for diagnosing structural faults of rotating machinery using ant colony optimization (ACO) and relative ratio symptom parameters (RRSPs) in order to detect faults and distinguish fault types at an early stage. New symptom parameters called “relative ratio symptom parameters” are defined for reflecting the features of vibration signals measured in each state. Synthetic detection index (SDI) using statistical theory has also been defined to evaluate the applicability of the RRSPs. The SDI can be used to indicate the fitness of a RRSP for ACO. Lastly, this paper also compares the proposed method with the conventional neural networks (NN) method. Practical examples of fault diagnosis for a centrifugal fan are provided to verify the effectiveness of the proposed method. The verification results show that the structural faults often occurring in the centrifugal fan, such as unbalance, misalignment and looseness states are effectively identified by the proposed method, while these faults are difficult to detect using conventional neural networks. PMID:22163833

  7. Imaging of polarization rotation in transmission resonances of periodic plasmonic structures

    NASA Astrophysics Data System (ADS)

    Arora, Pankaj; Krishnan, Ananth

    2014-05-01

    We imaged polarization rotation of transmitted light in 1D Periodic Plasmonic Structures (PPS) fabricated on thin metal coated dielectric substrate. Several PPS of 50% duty cycle and extremely low aspect ratio (height to width ratio) of 0.1 were designed using rigorous coupled wave analysis to exhibit transmission plasmonic resonances at optical wavelengths (400 nm to 700 nm). PPS were fabricated using electron beam lithography, evaporation and lift-off process on glass substrates coated with thin metal. The PPS were characterized using normally incident broadband visible light and crossaxis Polarizer Analyzer setup, with the transmitted light imaged in direct and momentum space using a camera. When the cross axis Polarizer Analyzer were positioned at +45° & -45° respectively w.r.t. plane of incidence, bright emissions of Green, Yellow or Red colors corresponding to transmission plasmonic resonances of the PPS with different periods, were observed in both direct and Fourier planes, instead of completely dark images. From the measured emission momentum in Fourier plane images and spectra of collected light, the emissions were attributed to the excitations of surface plasmons and the reason for surface plasmon excitation in this arrangement is strong coupling of hybrid modes with each other caused by the anisotropy introduced by grating which strongly enhances the efficiency of Polarization rotation. The presented structures behave as frequency selective half wave plates in transmission configuration and could also be used to eliminate the effect of direct beam while imaging the coupling to surface plasmons in periodic structures.

  8. Effect of ion-beam treatment on structure and fracture resistance of 12Cr1MoV steel under static, cyclic and dynamic loading

    SciTech Connect

    Panin, S. V. Vlasov, I. V. Sergeev, V. P.; Maruschak, P. O.

    2015-10-27

    Features of the structure and properties modification of 12Cr1MoV steel subjected to irradiation by zirconium ion beam have been investigated with the use of optical and electron microscopy as well as microhardness measurement. It has been shown that upon treatment the structure modification occurred across the entire cross-section of specimens with the thickness of 1 mm. Changes in the mechanical properties of these specimens under static, cyclic and impact loading are interpreted in terms of identified structure changes.

  9. Structure and variability in the corona of the ultrafast rotator LO Pegasi

    NASA Astrophysics Data System (ADS)

    Lalitha, S.; Schmitt, J. H. M. M.; Singh, K. P.

    2017-06-01

    Context. Low-mass ultrafast rotators show the typical signatures of magnetic activity and are known to produce flares, probably as a result of magnetic reconnection. As a consequence, the coronae of these stars exhibit very large X-ray luminosities and high plasma temperatures, as well as a pronounced inverse FIP effect. Aims: To probe the relationship between the coronal properties with spectral type of ultra-fast rotators with Prot< 1d, we analyse the K3 rapid-rotator LO Peg in comparison with other low-mass rapid rotators of spectral types G9-M1. Methods: We report the results of a 42 ks long XMM-Newton observation of LO Peg and investigate the temporal evolution of coronal properties like the temperatures, emission measures, abundances, densities and the morphology of the involved coronal structures. In addition, we also use the XMM-Newton data from a sample of rapid rotators and compare their coronal properties to those of LO Peg. Results: We find two distinguishable levels of activity in the XMM-Newton observation of LO Peg, which shows significant X-ray variability both in phase and amplitude, implying the presence of an evolving active region on the surface. The X-ray flux varies by 28%, possibly due to rotational modulation. During our observation a large X-ray flare with a peak X-ray luminosity of 2 × 1030 erg/s and a total soft X-ray energy release of 7.3 × 1033 erg was observed. Further, at the onset of the flare we obtain clear signatures for the occurrence of the Neupert effect. During the flare a significant emission measure increase in the hotter plasma component is observed, while the emission measure in the cooler plasma component is only marginally affected, indicating that different coronal structures are involved. The flare plasma also shows an enhancement of iron by a factor of ≈2 during the rise and peak phase of the flare. The electron densities measured using the O vii and Ne ix triplets during the quiescent and flaring state are ≈6

  10. Rotational and Fine Structure of Pseudo-Jahn Molecules with C_1 Symmetry

    NASA Astrophysics Data System (ADS)

    Liu, Jinjun

    2016-06-01

    It has been found in our previous works that rotational and fine-structure analysis of spectra involving nearly degenerate electronic states may aid in interpretation and analysis of the vibronic structure, specifically in the case of pseudo-Jahn-Teller (pJT) molecules with C_s symmetry. The spectral analysis of pJT derivatives (isopropoxy and cyclohexoxy of a prototypical JT molecule (the methoxy radical) allowed for quantitative determination of various contributions to the energy separation between the nearly degenerate electronic states, including the relativistic spin-orbit (SO) effect, the electrostatic interaction, and their zero-point energy difference. These states are coupled by SO and Coriolis interactions, which can also be determined accurately in rotational and fine structure analysis. Most recently, the spectroscopic model for rotational analysis of pJT molecules has been extended for analysis of molecules with C_1 symmetry, i.e., no symmetry. This model includes the six independently determinable components of the spin-rotation (SR) tensor and the three components of the SO and Coriolis interactions. It has been employed to simulate and fit high-resolution laser-induced fluorescence (LIF) spectra of jet-cooled alkoxy radicals with C_1 symmetry, including the 2-hexoxy and the 2-pentoxy radicals, as well as previously recorded LIF spectrum of the trans-conformer (defined by its OCCC dihedral angle) of the 2-butoxy radical. Although the LIF spectra can be reproduced by using either the SR constants or SO and Coriolis constants, the latter simulation offers results that are physically more meaningful whereas the SR constants have to be regarded as effective constants. Furthermore, we will review the SO and Coriolis constants of alkoxy radicals that have been investigated, starting from the well-studied methoxy radical (CH_3O). J. Liu, D. Melnik, and T. A. Miller, J. Chem. Phys. 139, 094308 (2013) J. Liu and T. A. Miller, J. Phys. Chem. A 118, 11871

  11. On the structure and dynamics of stationary and rotating spherical diffusion flames

    NASA Astrophysics Data System (ADS)

    Yoo, Sean Won S.

    This dissertation research is concerned with diffusion flames generated by a porous spherical burner. It consists of two parts: the structure and extinction of weakly buoyant, nearly spherical, stationary flames, and the structure and dynamics of these flames in response to rotation of the burner in micro-gravity. In the first part of the investigation, normal-gravity experiments were conducted with nearly spherical, inverse diffusion flames of small density difference with the ambient to study the chemiluminescent flame structure and oscillatory extinction. The flames were imaged by a UV camera, with narrow-band-limited filters corresponding to electronically excited OH and CH. The experimental results were then compared with computations allowing for detailed chemistry and transport. While the comparison was very satisfactory for the hydrogen flames, OH* chemiluminescence exhibited two peaks for the hydrogen/methane flames, demonstrating the importance of the H + O + M ⇄ OH* + M reaction. By decreasing the reactant concentrations in the ambient, the transient extinction behavior of these flames was also studied. In particular, pulsating instabilities were experimentally observed and measured for a spherical diffusion flame. This was further validated by comparing the measured frequency of oscillations to that obtained from computations, showing good agreement. In the second part of the investigation, the coupled effects of the rotational motion and non-unity Lewis number diffusion for both fuel and oxidizer were first studied theoretically through perturbation analysis. The analysis showed that the rotational motion induces a secondary flow that distorts the otherwise spherical flame into a pancake shape. The flame temperature was also affected, such that the flame became more susceptible to extinction either at the poles or the equator depending on the system Lewis numbers. Microgravity experiments were subsequently conducted at the NASA Glenn Research Center

  12. Speckle dynamics for dual-beam optical illumination of a rotating structure.

    PubMed

    Jakobsen, Michael L; Yura, Harold T; Hanson, Steen G

    2009-04-01

    An out-of-plane rotating object is illuminated with two spatially separated coherent beams, giving rise to fully developed speckles, which will translate and gradually decorrelate in the observation plane, located in the far field. The speckle pattern is a compound structure, consisting of random speckles modulated by a smaller and repetitive structure. Generally, these two components of the compound speckle structure will move as rigid structures with individual velocities determined by the characteristics of the two illuminating beams. Closed-form analytical expressions are found for the space- and time-lagged covariance of irradiance and the corresponding power spectrum for the two spatially separated illuminating beams. The present analysis is valid for propagation through an arbitrary ABCD system, though the focus for the experimental evaluation is far-field observations using an optical Fourier transform system. It is shown that the compound speckle structures move as two individual structures with the same decorrelation length. The velocity of the random speckles is a combination of angular and peripheral velocity, where the peripheral velocity is inversely proportional to the radius of the wavefront curvature of the incident beams. The velocity of the repetitive structure is a combination of angular and peripheral velocity, where the peripheral velocity is proportional to the ratio of the angle to the distance between the beams in the object plane. Experimental data demonstrate good agreement between theory and measurements for selected combinations of beam separation, angle between beams, and radius of wavefront curvature at the object.

  13. The structures of fluorene-(H2O)1,2 determined by rotational coherence spectroscopy

    NASA Astrophysics Data System (ADS)

    Laman, David M.; Joly, Alan G.; Ray, Douglas

    2003-07-01

    Rotational coherence spectroscopy (RCS), via time-correlated single photon counting, and two-color resonant two-photon ionization (R2PI) time-of-flight mass spectrometry, have been used to characterize fluorene-(water)1,2 [FL-(H2O)1,2] van der Waals clusters generated in supersonic jets. Rotational coherence traces have been obtained at excitation energies corresponding to several resonant features in the S1←S0 R2PI spectra of FL-(H2O)1,2. RCS simulations and diagonalization of the moment of inertia tensor have been used to obtain S1 excited state rotational constants and structures of FL-(H2O)1,2 that are consistent with the experimental rotational coherence traces. The RCS results indicate that: (i) the water molecule in FL-H2O resides above the central five member ring and interacts with both aromatic sites; (ii) the water molecules in FL-(H2O)2 form a water dimer that is most likely oriented along the long axis of fluorene and is hydrogen-bonded to both aromatic sites. The S1←S0 R2PI spectra of FL-(D2O)1,2 and FL-HDO have also been obtained. The 000 transition is a doublet in the R2PI spectra of FL-H2O, FL-D2O, and a singlet in the R2PI spectrum of FL-HDO. The presence of this doublet in the FL-H2O/D2O spectra, and the absence of such a splitting in the FL-HDO spectrum, is an indication of internal rotation of the water molecule on a potential energy surface that changes upon electronic excitation. Lastly, the use of RCS and time-resolved fluorescence as a tool for assigning features in R2PI spectra that are of ambiguous origin due to fragmentation of higher mass clusters into lower mass channels is demonstrated.

  14. Origin of Rotating Ring Structures in the Strong Gravity of a Central Object.

    NASA Astrophysics Data System (ADS)

    Coppi, B.

    2006-04-01

    The origin of plasma rotating ring structures forming around a central object whose gravity is prevalent has been identified [1] through the analysis of thin equilibrium configurations that are immersed in a relatively weak external magnetic field and can carry internal toroidal currents. Unlike the case of the ``classical'' gaseous disk, in which the vertical equilibrium is maintained only by gravity, rings are maintained vertically by the Lorentz force and radially by gravity. The differential rotation is the sustaining factor of these ring structures and of the jets that may emerge from them. The rings are connected with the formation of a periodic sequence [2] of Field Reverse Configurations of the poloidal magnetic field, consisting of pairs of counter-streaming toroidal current channels. In magnetic field configurations that have been considered previously for accretion disks the magnetic field diffusion was assumed to be such that the Ferraro isorotation condition was not valid, while in our case it has a primary role. The relevant equilibria are not described by the Grad-Shafranov equation but by two non-linear coupled equations that have been solved analytically. These provide both the plasma pressure function and the magnetic surface function once a consistent plasma density function is chosen within a relatively narrow class. A two-fluid description of the same equilibria is given differentiating the relative roles of electrons and ions.[1] B. Coppi and F. Rousseau, to appear in Ap. J., April (2006). [2] B. Coppi, Phys. of Plasmas, 12, 057302 (2005).

  15. Optimization and Validation of Rotating Current Excitation with GMR Array Sensors for Riveted Structures Inspection.

    PubMed

    Ye, Chaofeng; Udpa, Lalita; Udpa, Satish

    2016-09-16

    In eddy current non-destructive testing of a multi-layered riveted structure, rotating current excitation, generated by orthogonal coils, is advantageous in providing sensitivity to defects of all orientations. However, when used with linear array sensors, the exciting magnetic flux density ( B x ) of the orthogonal coils is not uniform over the sensor region, resulting in an output signal magnitude that depends on the relative location of the defect to the sensor array. In this paper, the rotating excitation coil is optimized to achieve a uniform B x field in the sensor array area and minimize the probe size. The current density distribution of the coil is optimized using the polynomial approximation method. A non-uniform coil design is derived from the optimized current density distribution. Simulation results, using both an optimized coil and a conventional coil, are generated using the finite element method (FEM) model. The signal magnitude for an optimized coil is seen to be more robust with respect to offset of defects from the coil center. A novel multilayer coil structure, fabricated on a multi-layer printed circuit board, is used to build the optimized coil. A prototype probe with the optimized coil and 32 giant magnetoresistive (GMR) sensors is built and tested on a two-layer riveted aluminum sample. Experimental results show that the optimized probe has better defect detection capability compared with a conventional non-optimized coil.

  16. Global Simulations of Differentially Rotating Magnetized Disks: Formation of Low-beta Filaments and Structured Coronae.

    PubMed

    Machida; Hayashi; Matsumoto

    2000-03-20

    We present the results of three-dimensional global magnetohydrodynamic simulations of the Parker-shearing instability in a differentially rotating torus initially threaded by toroidal magnetic fields. An equilibrium model of a magnetized torus is adopted as an initial condition. When beta0=Pgas&solm0;Pmag approximately 1 at the initial state, magnetic flux buoyantly escapes from the disk and creates looplike structures similar to those in the solar corona. Inside the torus, the growth of nonaxisymmetric magnetorotational (or Balbus & Hawley) instability generates magnetic turbulence. Magnetic field lines are tangled on a small scale, but on a large scale they show low azimuthal wavenumber spiral structure. After several rotation periods, the system oscillates around a state with beta approximately 5. We found that magnetic pressure-dominated (beta<1) filaments are created in the torus. The volume filling factor of the region in which beta

  17. Optimization and Validation of Rotating Current Excitation with GMR Array Sensors for Riveted Structures Inspection

    PubMed Central

    Ye, Chaofeng; Udpa, Lalita; Udpa, Satish

    2016-01-01

    In eddy current non-destructive testing of a multi-layered riveted structure, rotating current excitation, generated by orthogonal coils, is advantageous in providing sensitivity to defects of all orientations. However, when used with linear array sensors, the exciting magnetic flux density (Bx) of the orthogonal coils is not uniform over the sensor region, resulting in an output signal magnitude that depends on the relative location of the defect to the sensor array. In this paper, the rotating excitation coil is optimized to achieve a uniform Bx field in the sensor array area and minimize the probe size. The current density distribution of the coil is optimized using the polynomial approximation method. A non-uniform coil design is derived from the optimized current density distribution. Simulation results, using both an optimized coil and a conventional coil, are generated using the finite element method (FEM) model. The signal magnitude for an optimized coil is seen to be more robust with respect to offset of defects from the coil center. A novel multilayer coil structure, fabricated on a multi-layer printed circuit board, is used to build the optimized coil. A prototype probe with the optimized coil and 32 giant magnetoresistive (GMR) sensors is built and tested on a two-layer riveted aluminum sample. Experimental results show that the optimized probe has better defect detection capability compared with a conventional non-optimized coil. PMID:27649202

  18. Pulsar Rotation Measures and the Large-Scale Structure of the Galactic Magnetic Field

    NASA Astrophysics Data System (ADS)

    Han, J. L.; Manchester, R. N.; Lyne, A. G.; Qiao, G. J.; van Straten, W.

    2006-05-01

    The large-scale magnetic field of our Galaxy can be probed in three dimensions using Faraday rotation of pulsar signals. We report on the determination of 223 rotation measures from polarization observations of relatively distant southern pulsars made using the Parkes radio telescope. Combined with previously published observations, these data give clear evidence for large-scale counterclockwise fields (viewed from the north Galactic pole) in the spiral arms interior to the Sun and weaker evidence for a counterclockwise field in the Perseus arm. However, in interarm regions, including the solar neighborhood, we present evidence that suggests that large-scale fields are clockwise. We propose that the large-scale Galactic magnetic field has a bisymmetric structure with reversals on the boundaries of the spiral arms. Streaming motions associated with spiral density waves can directly generate such a structure from an initial, inwardly directed radial field. Large-scale fields increase toward the Galactic center, with a mean value of about 2 μG in the solar neighborhood and 4 μG at a galactocentric radius of 3 kpc.

  19. Rotational spectrum, structure and modeling of the SO 2-OCS complex

    NASA Astrophysics Data System (ADS)

    Peebles, S. A.; Sun, L. H.; Ioannou, I. I.; Kuczkowski, R. L.

    1999-08-01

    The microwave spectra of the SO 2-OCS complex and three of its isotopomers have been observed with a Fourier transform microwave spectrometer. The rotational constants of the normal species were determined as A=4841.4187(17) MHz, B=974.7763(4) MHz and C=960.5389(4) MHz. Centrifugal distortion terms up to HKJ were necessary for a satisfactory fit of the rotational transitions. The dipole moment components were calculated to be μa=0.4834(14) D and μb=0.437(4) D for a total dipole moment of 0.652(4) D. The dimer has C s symmetry with the oxygens of the SO 2 straddling the OCS. The C 2 axis of SO 2 is nearly parallel to the OCS orienting the dipole moments of the monomers approximately antiparallel. The centers of mass of the two monomers are separated by 3.7471(4) Å. The angle made by the S atom of OCS, the center of mass of the OCS, and the center of mass of the SO 2 is determined to be 123.8(5)°. The angle made by the center of mass of the OCS, the center of mass of the SO 2, and the S atom of the SO 2 is 142(5)°. A semi-empirical model including electrostatic, dispersion and repulsion contributions has been applied to the system and has reproduced the structure close to the uncertainty in the structural parameters.

  20. From polymer to monomer: cleavage and rearrangement of Si-O-Si bonds after oxidation yielded an ordered cyclic crystallized structure.

    PubMed

    Zuo, Yujing; Gou, Zhiming; Cao, Jinfeng; Yang, Zhou; Lu, Haifeng; Feng, Shengyu

    2015-07-27

    Polymerization reactions are very common in the chemical industry, however, the reaction in which monomers are obtained from polymers is rarely invesitgated. This work reveals for the first time that oxone can break the Si-O-Si bond and induce further rearrangement to yield an ordered cyclic structure. The oxidation of P1, which is obtained by reaction of 2,2'-1,2-ethanediylbis(oxy)bis(ethanethiol) (DBOET) with 1,3-divinyl-1,1,3,3-tetramethyldisiloxane (MM(Vi)), with oxone yielded cyclic crystallized sulfone-siloxane dimer (P1-ox) after unexpected cleavage and rearrangement of the Si-O-Si bond. © 2015 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim.

  1. Rotation sensing with Er3+-doped active ring resonator slow light structure

    NASA Astrophysics Data System (ADS)

    Gu, Hong; Liu, Xiaoqin

    2016-10-01

    An optical gyroscope, which is constituted by Er3+-doped active ring resonator (EDARR) slow light structure, is presented for the first time. The principle of improving the sensitivity of the detection of angular velocity is analysed in detail. The expression of the rotation phase difference of EDARR between the counter-propagating waves is derived and discussed. At the resonant frequency, the phase shift difference has the maximum value when the light power in the cavity is far greater than the input light power. We designed an experimental scheme of Er3+-doped active ring resonator slow light system. Two additional bias phases ϕb = ±π/2 were introduced in the optical path, by recording the light intensity difference ? and I0 at the resonant frequency ?, the input angular velocity can be obtained. The slow light structure based on EDARR can enhance the sensitivity of the detection of the angular velocity by three orders of magnitude.

  2. The Spectral Signature of Rotating, Stratified Convection

    NASA Astrophysics Data System (ADS)

    Featherstone, N. A.; Hindman, B.

    2016-12-01

    Recent helioseimic measurements of convective amplitudes in the Sun indicate that deep solar convection may be operating in a surprisingly low-Rossby number regime. Solar convection, it seems, might share more in common with convection in Earth's core than is generally assumed. Convection, an indispensable component of the dynamo, occurs in the midst of rotation, and yet we know troublingly little about how the influence of that rotation manifests across the broad range of convective scales present in the Sun. We are nevertheless well aware that the interaction of rotation and convection profoundly impacts many aspects of the solar dynamo. The structure of deep meridional circulation, which may bear on the timing of the solar cycle, is sensitive to the degree of rotational constraint felt by its underlying convective motions. The differential rotation, a vital source of large-scale shear in some dynamo models, results from convective motions that transport not just heat, but angular momentum. Rotation imbues convection with a sense of helicity, supplying a source of turbulent EMF to the dynamo, and it is only in regimes of strong rotational constraint that fully nonlinear models of stellar convection have evinced cyclic dynamo behavior. As we leverage helioseismic analyses in seeking further insight into the operation of the solar dynamo, it is prudent to ask ourselves how rotation shapes the spectral distribution of convective power. A solid understanding of such spectral signatures will only serve to complement helioseismic analyses directed toward understanding the operation of the dynamo. I will present numerical results from a series of nonrotating and rotating convection simulations conducted in full spherical geometry. This presentation will focus on how convective velocity spectra differ between the rotating and non-rotating models and how that behavior changes as simulations are pushed toward rotationally-constrained regimes that are, in many ways, more

  3. Paleomagnetic and structural evidence for middle Tertiary counterclockwise block rotation in the Dixie Valley region, west-central Nevada

    SciTech Connect

    Hudson, M.R.; Geissman, J.W.

    1987-07-01

    Paleomagnetic data from late Oligocene to early Miocene ash-flow tuffs at four localities in the northern Dixie Valley region, west-central Nevada, indicate that parts of the crust have rotated counterclockwise by at least 25/sup 0/ and perhaps significantly more in late Cenozoic time. Field relations in White Rock Canyon, Stillwater Range, suggest that rotation (1) was accommodated by right-lateral slip on northwest-trending faults, (2) spanned ash-flow tuff emplacement, and (3) probably ceased before eruption of overlying middle Miocene basalts. Accurate estimates of Cenozoic extension, as well as evaluation of earlier Mesozoic structures, must include the strain partitioned into rotation in the area.

  4. The rotational spectra of the fluorobenzene\\ctdot water and p -difluorobenzene\\ctdot water dimers: Structure and internal dynamics

    NASA Astrophysics Data System (ADS)

    Brendel, Kai; Mäder, Heinrich; Xu, Yunjie; Jäger, Wolfgang

    2011-07-01

    The rotational spectra of the weakly hydrogen-bonded complexes of fluorobenzene and p-difluorobenzene with water were measured in the frequency range from 3 to 15 GHz using pulsed molecular jet Fourier transform microwave spectrometers in Kiel and in Edmonton. Spectroscopic constants were derived from the spectra of several isotopologues of fluorobenzene⋯water, i.e. those containing H 216O, H 218O, HDO, and D 2O, and of p-difluorobenzene⋯water with H 216O, H 217O, H 218O, and D 2O. The structural parameters derived from the determined rotational constants correspond to planar (or nearly planar) structures of the complexes. The internal dynamics of the complexes are discussed with regard to the observed tunneling splittings of the rotational lines, which are a result of the hindered internal rotation of the water subunit.

  5. Origin and Evolution of Magnetic Field in PMS Stars: Influence of Rotation and Structural Changes

    NASA Astrophysics Data System (ADS)

    Emeriau-Viard, Constance; Brun, Allan Sacha

    2017-09-01

    During stellar evolution, especially in the pre-main-sequence phase, stellar structure and rotation evolve significantly, causing major changes in the dynamics and global flows of the star. We wish to assess the consequences of these changes on stellar dynamo, internal magnetic field topology, and activity level. To do so, we have performed a series of 3D HD and MHD simulations with the ASH code. We choose five different models characterized by the radius of their radiative zone following an evolutionary track computed by a 1D stellar evolution code. These models characterized stellar evolution from 1 to 50 Myr. By introducing a seed magnetic field in the fully convective model and spreading its evolved state through all four remaining cases, we observe systematic variations in the dynamical properties and magnetic field amplitude and topology of the models. The five MHD simulations develop a strong dynamo field that can reach an equipartition state between the kinetic and magnetic energies and even superequipartition levels in the faster-rotating cases. We find that the magnetic field amplitude increases as it evolves toward the zero-age main sequence. Moreover, the magnetic field topology becomes more complex, with a decreasing axisymmetric component and a nonaxisymmetric one becoming predominant. The dipolar components decrease as the rotation rate and the size of the radiative core increase. The magnetic fields possess a mixed poloidal-toroidal topology with no obvious dominant component. Moreover, the relaxation of the vestige dynamo magnetic field within the radiative core is found to satisfy MHD stability criteria. Hence, it does not experience a global reconfiguration but slowly relaxes by retaining its mixed stable poloidal-toroidal topology.

  6. Identification of dominant flow structures in rapidly rotating convection of liquid metals using Dynamic Mode Decomposition

    NASA Astrophysics Data System (ADS)

    Horn, S.; Schmid, P. J.; Aurnou, J. M.

    2016-12-01

    The Earth's metal core acts as a dynamo whose efficiency in generating and maintaining the magnetic field is essentially determined by the rotation rate and the convective motions occurring in its outer liquid part. For the description of the primary physics in the outer core the idealized system of rotating Rayleigh-Bénard convection is often invoked, with the majority of studies considering only working fluids with Prandtl numbers of Pr ≳ 1. However, liquid metals are characterized by distinctly smaller Prandtl numbers which in turn result in an inherently different type of convection. Here, we will present results from direct numerical simulations of rapidly rotating convection in a fluid with Pr ≈ 0.025 in cylindrical containers and Ekman numbers as low as 5 × 10-6. In this system, the Coriolis force is the source of two types of inertial modes, the so-called wall modes, that also exist at moderate Prandtl numbers, and cylinder-filling oscillatory modes, that are a unique feature of small Prandtl number convection. The obtained flow fields were analyzed using the Dynamic Mode Decomposition (DMD). This technique allows to extract and identify the structures that govern the dynamics of the system as well as their corresponding frequencies. We have investigated both the regime where the flow is purely oscillatory and the regime where wall modes and oscillatory modes co-exist. In the purely oscillatory regime, high and low frequency oscillatory modes characterize the flow. When both types of modes are present, the DMD reveals that the wall-attached modes dominate the flow dynamics. They precess with a relatively low frequency in retrograde direction. Nonetheless, also in this case, high frequency oscillations have a significant contribution.

  7. The structure of an unconventional HD-GYP protein from Bdellovibrio reveals the roles of conserved residues in this class of cyclic-di-GMP phosphodiesterases.

    PubMed

    Lovering, Andrew L; Capeness, Michael J; Lambert, Carey; Hobley, Laura; Sockett, R Elizabeth

    2011-01-01

    Cyclic-di-GMP is a near-ubiquitous bacterial second messenger that is important in localized signal transmission during the control of various processes, including virulence and switching between planktonic and biofilm-based lifestyles. Cyclic-di-GMP is synthesized by GGDEF diguanylate cyclases and hydrolyzed by EAL or HD-GYP phosphodiesterases, with each functional domain often appended to distinct sensory modules. HD-GYP domain proteins have resisted structural analysis, but here we present the first structural representative of this family (1.28 Å), obtained using the unusual Bd1817 HD-GYP protein from the predatory bacterium Bdellovibrio bacteriovorus. Bd1817 lacks the active-site tyrosine present in most HD-GYP family members yet remains an excellent model of their features, sharing 48% sequence similarity with the archetype RpfG. The protein structure is highly modular and thus provides a basis for delineating domain boundaries in other stimulus-dependent homologues. Conserved residues in the HD-GYP family cluster around a binuclear metal center, which is observed complexed to a molecule of phosphate, providing information on the mode of hydroxide ion attack on substrate. The fold and active site of the HD-GYP domain are different from those of EAL proteins, and restricted access to the active-site cleft is indicative of a different mode of activity regulation. The region encompassing the GYP motif has a novel conformation and is surface exposed and available for complexation with binding partners, including GGDEF proteins. It is becoming apparent that many bacteria use the signaling molecule cyclic-di-GMP to regulate a variety of processes, most notably, transitions between motility and sessility. Importantly, this regulation is central to several traits implicated in chronic disease (adhesion, biofilm formation, and virulence gene expression). The mechanisms of cyclic-di-GMP synthesis via GGDEF enzymes and hydrolysis via EAL enzymes have been suggested by

  8. Structure investigation of maltacine B1a, B1b, B2a and B2b: cyclic peptide lactones of the maltacine complex from Bacillus subtilis.

    PubMed

    Hagelin, Gunnar

    2005-04-01

    A new complex of cyclic peptide lactone antibiotics from Bacillus subtilis, which we named maltacines, has recently been described. The structure elucidation of four of them is reported in this paper. The amino acid sequences and structures of the peptides were found by MSn of the ring-opened linear peptides that gave uninterrupted sequences of Bn and Y''n ions. The identities of three unknown residues in the sequences were solved by a combination of derivatization with phenyl isothiocyanate (PITC), high-resolution mass spectrometry and H/D exchange. The nature and position of the cyclic structure were revealed by a chemoselective ring opening with Na18OH and was found to be a lactone formed between a hydroxyl of residue number 4 and the C-terminal amino acid number 12. For verification of the structure of the B2+ ion, peptides with different combinations of P/Q and P/K at the N-terminus were synthesized. The structures of the four peptides were found to be as follows: B1a/B2a, cyclo-4,12(P-Q-Y-HNLeu-A-E-T-Y-Orn-103-Y-I-OH); and B1b/B2b, cyclo-4,12(P-Q-Y-HNLeu-A-E-T-Y-K-103-Y-I-OH). Copyright 2005 John Wiley & Sons, Ltd.

  9. Structure Elucidation at the Nanomole-Scale. 1. Trisoxazole Macrolides and Thiazole-containing Cyclic Peptides from the Nudibranch Hexabranchus sanguineus

    PubMed Central

    Dalisay, Doralyn S.; Rogers, Evan W.; Edison, Arthur S.; Molinski, Tadeusz F.

    2009-01-01

    A single specimen of Hexabranchus sanguineus, a nudibranch from the Indo-Pacific that is known to sequester kabiramides B, C and other trisoxazole macrolides, yielded new kabiramide analogs – 9-desmethylkabiramide B and 33-methyltetrahydrohalichondramide – and two new unexpected thiazole-containing cyclic peptides in sub-micromole amounts. The structures of these cyclic peptides were determined by analyses of 1D and 2D NMR spectra recorded with a state-of-the-art 1-mm 1H NMR high-temperature superconducting micro-cryoprobe, together with mass spectra. In addition to two proline residues, each peptide contains a thiazole- or oxazole-modified amino acid residue, together with conventional amino acid residues. All of the amino acid residues were L- as determined by Marfey’s analysis of the acid hydrolysates of the peptides. This is the first report of cyclic thiazole peptides from H. sanguineus. Since thiazole-oxazole modified peptides are typically associated with cyanobacteria and tunicates, the finding may imply a dietary component of the H. sanguineus that was previously overlooked. PMID:19254038

  10. Rotating Magnetic Structures Associated with a Quasi-circular Ribbon Flare

    NASA Astrophysics Data System (ADS)

    Li, Haidong; Jiang, Yunchun; Yang, Jiayan; Yang, Bo; Xu, Zhe; Hong, Junchao; Bi, Yi

    2017-02-01

    We present the detection of a small eruption and the associated quasi-circular ribbon flare during the emergence of a bipole occurring on 2015 February 3. Under a fan dome, a sigmoid was rooted in a single magnetic bipole, which was encircled by negative polarity. The nonlinear force-free field extrapolation shows the presence of twisted field lines, which can represent a sigmoid structure. The rotation of the magnetic bipole may cause the twisting of magnetic field lines. An initial brightening appeared at one of the footpoints of the sigmoid, where the positive polarity slides toward a nearby negative polarity field region. The sigmoid displayed an ascending motion and then interacted intensively with the spine-like field. This type of null point reconnection in corona led to a violent blowout jet, and a quasi-circular flare ribbon was also produced. The magnetic emergence and rotational motion are the main contributors to the energy buildup for the flare, while the cancellation and collision might act as a trigger.

  11. Air-structure coupling features analysis of mining contra-rotating axial flow fan cascade

    NASA Astrophysics Data System (ADS)

    Chen, Q. G.; Sun, W.; Li, F.; Zhang, Y. J.

    2013-12-01

    The interaction between contra-rotating axial flow fan blade and working gas has been studied by means of establishing air-structure coupling control equation and combining Computational Fluid Dynamics (CFD) and Computational solid mechanics (CSM). Based on the single flow channel model, the Finite Volume Method was used to make the field discrete. Additionally, the SIMPLE algorithm, the Standard k-ε model and the Arbitrary Lagrangian-Eulerian dynamic grids technology were utilized to get the airflow motion by solving the discrete governing equations. At the same time, the Finite Element Method was used to make the field discrete to solve dynamic response characteristics of blade. Based on weak coupling method, data exchange from the fluid solver and the solid solver was processed on the coupling interface. Then interpolation was used to obtain the coupling characteristics. The results showed that the blade's maximum amplitude was on the tip of the last-stage blade and aerodynamic force signal could reflect the blade working conditions to some extent. By analyzing the flow regime in contra-rotating axial flow fan, it could be found that the vortex core region was mainly in the blade surface, the hub and the blade clearance. In those regions, the turbulence intensity was very high. The last-stage blade's operating life is shorter than that of the pre-stage blade due to the fatigue fracture occurs much more easily on the last-stage blade which bears more stress.

  12. Structural basis of metallo-β-lactamase, serine-β-lactamase and penicillin-binding protein inhibition by cyclic boronates

    NASA Astrophysics Data System (ADS)

    Brem, Jürgen; Cain, Ricky; Cahill, Samuel; McDonough, Michael A.; Clifton, Ian J.; Jiménez-Castellanos, Juan-Carlos; Avison, Matthew B.; Spencer, James; Fishwick, Colin W. G.; Schofield, Christopher J.

    2016-08-01

    β-Lactamases enable resistance to almost all β-lactam antibiotics. Pioneering work revealed that acyclic boronic acids can act as `transition state analogue' inhibitors of nucleophilic serine enzymes, including serine-β-lactamases. Here we report biochemical and biophysical analyses revealing that cyclic boronates potently inhibit both nucleophilic serine and zinc-dependent β-lactamases by a mechanism involving mimicking of the common tetrahedral intermediate. Cyclic boronates also potently inhibit the non-essential penicillin-binding protein PBP 5 by the same mechanism of action. The results open the way for development of dual action inhibitors effective against both serine- and metallo-β-lactamases, and which could also have antimicrobial activity through inhibition of PBPs.

  13. Structural basis of metallo-β-lactamase, serine-β-lactamase and penicillin-binding protein inhibition by cyclic boronates

    PubMed Central

    Brem, Jürgen; Cain, Ricky; Cahill, Samuel; McDonough, Michael A.; Clifton, Ian J.; Jiménez-Castellanos, Juan-Carlos; Avison, Matthew B.; Spencer, James; Fishwick, Colin W. G.; Schofield, Christopher J.

    2016-01-01

    β-Lactamases enable resistance to almost all β-lactam antibiotics. Pioneering work revealed that acyclic boronic acids can act as ‘transition state analogue' inhibitors of nucleophilic serine enzymes, including serine-β-lactamases. Here we report biochemical and biophysical analyses revealing that cyclic boronates potently inhibit both nucleophilic serine and zinc-dependent β-lactamases by a mechanism involving mimicking of the common tetrahedral intermediate. Cyclic boronates also potently inhibit the non-essential penicillin-binding protein PBP 5 by the same mechanism of action. The results open the way for development of dual action inhibitors effective against both serine- and metallo-β-lactamases, and which could also have antimicrobial activity through inhibition of PBPs. PMID:27499424

  14. Output-only cyclo-stationary linear-parameter time-varying stochastic subspace identification method for rotating machinery and spinning structures

    NASA Astrophysics Data System (ADS)

    Velazquez, Antonio; Swartz, R. Andrew

    2015-02-01

    Economical maintenance and operation are critical issues for rotating machinery and spinning structures containing blade elements, especially large slender dynamic beams (e.g., wind turbines). Structural health monitoring systems represent promising instruments to assure reliability and good performance from the dynamics of the mechanical systems. However, such devices have not been completely perfected for spinning structures. These sensing technologies are typically informed by both mechanistic models coupled with data-driven identification techniques in the time and/or frequency domain. Frequency response functions are popular but are difficult to realize autonomously for structures of higher order, especially when overlapping frequency content is present. Instead, time-domain techniques have shown to possess powerful advantages from a practical point of view (i.e. low-order computational effort suitable for real-time or embedded algorithms) and also are more suitable to differentiate closely-related modes. Customarily, time-varying effects are often neglected or dismissed to simplify this analysis, but such cannot be the case for sinusoidally loaded structures containing spinning multi-bodies. A more complex scenario is constituted when dealing with both periodic mechanisms responsible for the vibration shaft of the rotor-blade system and the interaction of the supporting substructure. Transformations of the cyclic effects on the vibrational data can be applied to isolate inertial quantities that are different from rotation-generated forces that are typically non-stationary in nature. After applying these transformations, structural identification can be carried out by stationary techniques via data-correlated eigensystem realizations. In this paper, an exploration of a periodic stationary or cyclo-stationary subspace identification technique is presented here for spinning multi-blade systems by means of a modified Eigensystem Realization Algorithm (ERA) via

  15. Rotated sigmoid structures in managed uneven-aged northern hardwood stands: a look at the Burr Type III distribution

    Treesearch

    Jeffrey H. Gove; Mark J. Ducey; William B. Leak; Lianjun Zhang

    2008-01-01

    Stand structures from a combined density manipulation and even- to uneven-aged conversion experiment on the Bartlett Experimental Forest (New Hampshire, USA) were examined 25 years after initial treatment for rotated sigmoidal diameter distributions. A comparison was made on these stands between two probability density functions for fitting these residual structures:...

  16. Elucidation of the elusive structure and formula of the active pharmaceutical ingredient bismuth subgallate by continuous rotation electron diffraction.

    PubMed

    Wang, Yunchen; Takki, Sofia; Cheung, Ocean; Xu, Hongyi; Wan, Wei; Öhrström, Lars; Inge, A Ken

    2017-07-04

    Bismuth subgallate has been used in wound and gastrointestinal therapy for over a century. The combination of continuous rotation electron diffraction and sample cooling finally revealed its structure as a coordination polymer. The structure provides insight regarding its formula, poor solubility, acid resistance and previously unreported gas sorption properties.

  17. Developing Dislocation Subgrain Structures and Cyclic Softening During High-Temperature Creep-Fatigue of a Nickel Alloy

    NASA Astrophysics Data System (ADS)

    Carroll, M. C.; Carroll, L. J.

    2013-08-01

    The complex cyclic deformation response of Alloy 617 under creep-fatigue conditions is of practical interest both in terms of the observed detriment in failure life and the considerable cyclic softening that occurs. At the low strain ranges investigated, the inelastic strain is the sole predictor of the failure life without taking into consideration a potentially significant environmental influence. The tensile-hold creep-fatigue peak stress response can be directly correlated to the evolving dislocation substructure, which consists of a relatively homogenous distribution of subgrains. Progressive high-temperature cycling with a static hold allows for the rearrangement of loose tangles of dislocations into well-ordered hexagonal dislocation networks. The cyclic softening during tensile-hold creep-fatigue deformation is attributable to two factors: the rearrangement of dislocation substructures into lower-energy configurations, which includes a decreasing dislocation density in subgrain interiors through integration into the subgrain boundaries, and the formation of surface grain boundary cracks and cavity formation or separation at interior grain boundaries, which occurs perpendicular to the stress axis. Effects attributable to the tensile character of the hold cycle are further analyzed through variations in the creep-fatigue waveform and illuminate the effects of the hold-time character on the overall creep-fatigue behavior and evolution of the dislocation substructure.

  18. COMPLEX STRUCTURE IN CLASS 0 PROTOSTELLAR ENVELOPES. III. VELOCITY GRADIENTS IN NON-AXISYMMETRIC ENVELOPES, INFALL, OR ROTATION?

    SciTech Connect

    Tobin, John J.; Hartmann, Lee; Bergin, Edwin; Chiang, Hsin-Fang; Looney, Leslie W.; Maret, Sebastien

    2012-03-20

    We present an interferometric kinematic study of morphologically complex protostellar envelopes based on observations of the dense gas tracers N{sub 2}H{sup +} and NH{sub 3}. The strong asymmetric nature of most envelopes in our sample leads us to question the common interpretation of velocity gradients as rotation, given the possibility of projection effects in the observed velocities. Several 'idealized' sources with well-ordered velocity fields and envelope structures are now analyzed in more detail. We compare the interferometric data to position-velocity (PV) diagrams of kinematic models for spherical rotating collapse and filamentary rotating collapse. For this purpose, we developed a filamentary parameterization of the rotating collapse model to explore the effects of geometric projection on the observed velocity structures. We find that most envelopes in our sample have PV structures that can be reproduced by an infalling filamentary envelope projected at different angles within the plane of the sky. The infalling filament produces velocity shifts across the envelope that can mimic rotation, especially when viewed at single-dish resolutions and the axisymmetric rotating collapse model does not uniquely describe any data set. Furthermore, if the velocities are assumed to reflect rotation, then the inferred centrifugal radii are quite large in most cases, indicating significant fragmentation potential or more likely another component to the line-center velocity. We conclude that ordered velocity gradients cannot be interpreted as rotation alone when envelopes are non-axisymmetric and that projected infall velocities likely dominate the velocity field on scales larger than 1000 AU.

  19. Kinematic morphology of large-scale structure: evolution from potential to rotational flow

    SciTech Connect

    Wang, Xin; Szalay, Alex; Aragón-Calvo, Miguel A.; Neyrinck, Mark C.; Eyink, Gregory L.

    2014-09-20

    As an alternative way to describe the cosmological velocity field, we discuss the evolution of rotational invariants constructed from the velocity gradient tensor. Compared with the traditional divergence-vorticity decomposition, these invariants, defined as coefficients of the characteristic equation of the velocity gradient tensor, enable a complete classification of all possible flow patterns in the dark-matter comoving frame, including both potential and vortical flows. We show that this tool, first introduced in turbulence two decades ago, is very useful for understanding the evolution of the cosmic web structure, and in classifying its morphology. Before shell crossing, different categories of potential flow are highly associated with the cosmic web structure because of the coherent evolution of density and velocity. This correspondence is even preserved at some level when vorticity is generated after shell crossing. The evolution from the potential to vortical flow can be traced continuously by these invariants. With the help of this tool, we show that the vorticity is generated in a particular way that is highly correlated with the large-scale structure. This includes a distinct spatial distribution and different types of alignment between the cosmic web and vorticity direction for various vortical flows. Incorporating shell crossing into closed dynamical systems is highly non-trivial, but we propose a possible statistical explanation for some of the phenomena relating to the internal structure of the three-dimensional invariant space.

  20. Shear banding and its contribution to texture evolution in rotated Goss orientations of BCC structured materials

    NASA Astrophysics Data System (ADS)

    Nguyen-Minh, T.; Sidor, J. J.; Petrov, R. H.; Kestens, L. A. I.

    2015-04-01

    Due to progressive deformation, the dislocation densities in crystals are accumulated and the resistance of grains to further deformation increases. Homogeneous deformation becomes energetically less favorable, which may result for some orientations in strain localization. In-grain shear banding, a typical kind of localized deformation in metals with BCC crystal structure, has been accounted for by the geometric softening of crystals. In this study, the occurrence of shear bands in rotated Goss ({110}<110>) orientations of Fe-Si steel is predicted by crystal plasticity simulations and validated by EBSD measurements. It was observed and confirmed by crystal plasticity modeling that such shear bands exhibit stable cube orientations The orientation evolution of crystals in shear bands and its impact on annealing texture of materials are also described.

  1. Electric Polarization Rotation in a Hexaferrite with Long-Wavelength Magnetic Structures

    NASA Astrophysics Data System (ADS)

    Kimura, T.; Lawes, G.; Ramirez, A. P.

    2005-04-01

    We report on the control of electric polarization (P) by using magnetic fields (B) in a hexaferrite having magnetic order above room temperature (RT). The material investigated is hexagonal Ba0.5Sr1.5Zn2Fe12O22, which is a nonferroelectric helimagnetic insulator in the zero-field ground state. By applying B, the system undergoes successive metamagnetic transitions, and shows concomitant ferroelectric order in some of the B-induced phases with long-wavelength magnetic structures. The magnetoelectrically induced P can be rotated 360° by external B. This opens up the potential for not only RT magnetoelectric devices but also devices based on the magnetically controlled electro-optical response.

  2. Quadrupole Hyperfine Structure in the Rotational Spectra of 1,2- and 1,3-Dichlorobenzene

    NASA Astrophysics Data System (ADS)

    Keussen, Ch.; Dreizler, H.; Merke, I.

    1990-12-01

    The high resolution of microwave Fourier transform spectroscopy was used to investigate the 35chlorine hyperfine structure of 1,2- and 1,3-dichlorobenzene, C6H435Cl2 , very accurately in the rotational spectrum of their ground vibrational state. The careful analysis with a new evaluation program also yielded the off-diagonal element of the coupling tensor. The tensor elements are χaa= -41.1153(35) MHz,χbb = 8.3415(96) MHz, χcc = 32.7738(61) MHz, and χab = ±52.41 (58) MHz for 1,2-dichlorobenzene and χaa= -44.174(12) MHz, χbb= 10.876(12) MHz, χcc = 33.298(12) MHz, and χab= ±48.181(39) MHz for 1,3-dichlorobenzene.

  3. Investigation of Pendulum Structures for Rotational Energy Harvesting from Human Motion

    NASA Astrophysics Data System (ADS)

    Ylli, K.; Hoffmann, D.; Willmann, A.; Folkmer, B.; Manoli, Y.

    2015-12-01

    Energy Harvesting from human motion as a means of powering body-worn devices has been in the focus of research groups for several years now. This work presents a rotational inductive energy harvester that can generate a sufficient amount of energy during normal walking to power small electronic systems. Three pendulum structures and their geometrical parameters are investigated in detail through a system model and system simulations. Based on these results a prototype device is fabricated. The masses and angles between pendulum arms can be changed for the experiments. The device is tested under real-world conditions and generates an average power of up to 23.39 mW across a resistance equal to the coil resistance of the optimal pendulum configuration. A regulated power output of the total system including power management of 3.3 mW is achieved.

  4. Electric polarization rotation in a hexaferrite with long-wavelength magnetic structures.

    PubMed

    Kimura, T; Lawes, G; Ramirez, A P

    2005-04-08

    We report on the control of electric polarization (P) by using magnetic fields (B) in a hexaferrite having magnetic order above room temperature (RT). The material investigated is hexagonal Ba0.5Sr1.5Zn2Fe12O22, which is a nonferroelectric helimagnetic insulator in the zero-field ground state. By applying B, the system undergoes successive metamagnetic transitions, and shows concomitant ferroelectric order in some of the B-induced phases with long-wavelength magnetic structures. The magnetoelectrically induced P can be rotated 360 degrees by external B. This opens up the potential for not only RT magnetoelectric devices but also devices based on the magnetically controlled electro-optical response.

  5. Laser Doppler vibrometry on rotating structures in coast-down: resonance frequencies and operational deflection shape characterization

    NASA Astrophysics Data System (ADS)

    Martarelli, M.; Castellini, P.; Santolini, C.; Tomasini, E. P.

    2011-11-01

    In rotating machinery, variations of modal parameters with rotation speed may be extremely important in particular for very light and undamped structures, such as helicopter rotors or wind turbines. The natural frequency dependence on rotation speed is conventionally measured by varying the rotor velocity and plotting natural frequencies versus speed in the so-called Campbell diagram. However, this kind of analysis does not give any information about the vibration spatial distribution i.e. the mode shape variation with the rotation speed must be investigated with dedicated procedures. In several cases it is not possible to fully control the rotating speed of the machine and only coast-down tests can be performed. Due to the reduced inertia of rotors, the coast-down process is usually an abrupt transient and therefore an experimental technique, able to determine operational deflection shapes (ODSs) in short time, with high spatial density and accuracy, appears very promising. Moreover coast-down processes are very difficult to control, causing unsteady vibrations. Hence, a very efficient approach for the rotation control and synchronous acquisition must be developed. In this paper a continuous scanning system able to measure ODSs and natural frequencies excited during rotor coast-down is shown. The method is based on a laser Doppler vibrometer (LDV) whose laser beam is driven to scan continuously over the rotor surface, in order to measure the ODS, and to follow the rotation of the rotor itself even in coast-down. With a single measurement the ODSs can be recovered from the LDV output time history in short time and with huge data saving. This technique has been tested on a laboratory test bench, i.e. a rotating two-blade fan, and compared with a series of non-contact approaches based on LDV: traditional experimental modal analysis (EMA) results obtained under non-rotating conditions by measuring on a sequence of points on the blade surface excited by an impact

  6. Structure characterization of the central repetitive domain of high molecular weight gluten proteins. I. Model studies using cyclic and linear peptides.

    PubMed Central

    Van Dijk, A. A.; Van Wijk, L. L.; Van Vliet, A.; Haris, P.; Van Swieten, E.; Tesser, G. I.; Robillard, G. T.

    1997-01-01

    The high molecular weight (HMW) proteins from wheat contain a repetitive domain that forms 60-80% of their sequence. The consensus peptides PGQGQQ and GYYPTSPQQ form more than 90% of the domain; both are predicted to adopt beta-turn structure. This paper describes the structural characterization of these consensus peptides and forms the basis for the structural characterization of the repetitive HMW domain, described in the companion paper. The cyclic peptides cyclo-[PGQGQQPGQGQQ] (peptide 1), cyclo-[GYYPTSPQQGA] (peptide 2), and cyclo-[PGQGQQGYYPTSPQQ] (peptide 3) were prepared using a novel synthesis route. In addition, the linear peptides (PGQGQQ)n (n = 1, 3, 5) were prepared. CD, FTIR, and NMR data demonstrated a type II beta-turn structure at QPGQ in the cyclic peptide 1 that was also observed in the linear peptides 9PGQGQQ)n. A type I beta-turn was observed at YPTS and SPQQ in peptides 2 and 3, with additional beta-turns of either type I or II at GAGY (peptide 2) and QQGY (peptide 3). The proline in YPTS showed considerable cis/trans isomerization, with up to 50% of the population in the cis-conformation; the other prolines were more than 90% in the trans conformation. The conversion from trans to cis destroys the type I beta-turn at YPTS, but leads to an increase in turn character at SPQQ and GAGY (peptide 2) or QQGY (peptide 3). PMID:9070446

  7. Molecular structure, UV/vis spectra, and cyclic voltammograms of Mn(II), Co(II), and Zn(II) 5,10,15,20-tetraphenyl-21-oxaporphyrins.

    PubMed

    Stute, Silvio; Götzke, Linda; Meyer, Dirk; Merroun, Mohamed L; Rapta, Peter; Kataeva, Olga; Seichter, Wilhelm; Gloe, Kerstin; Dunsch, Lothar; Gloe, Karsten

    2013-02-04

    The 5,10,15,20-tetraphenyl-21-oxaporphyrin complexes of Mn(II), Co(II), and Zn(II) have been crystallized and studied by X-ray diffraction, NMR and UV/vis spectroscopy, and mass spectrometry as well as cyclic voltammetry. The X-ray structure of the earlier described Cu(II) complex is also reported. All complex structures possess a five-coordinate, approximately square-pyramidal geometry with a slight deviation of the heteroaromatic moieties from planarity. The packing structures are characterized by parallel strands of complex molecules interacting by weak hydrogen bonds. In the case of Zn(II) an octahedral complex has also been isolated using a side-chain hydroxy functionalized oxaporphyrin ligand; the structure was verified by NMR and EXAFS spectroscopy. Cyclic voltammetry studies reveal that the reduction of the complex bound Mn(II), Co(II), and Zn(II) ions is a ligand-centered process whereas the first oxidation step depends on the metal ion present.

  8. Hints of a rotating spiral structure in the innermost regions around IRC +10216.

    PubMed

    Quintana-Lacaci, G; Cernicharo, J; Agúndez, M; Prieto, L Velilla; Castro-Carrizo, A; Marcelino, N; Cabezas, C; Peña, I; Alonso, J L; Zúñiga, J; Requena, A; Bastida, A; Kalugina, Y; Lique, F; Guélin, M

    2016-02-20

    The Atacama Large Millimeter/submillimeter Array (ALMA) is allowing us to study the innermost regions of the circumstellar envelopes of evolved stars with un-precedented precision and sensitivity. Key processes in the ejection of matter and dust from these objects occur in their inner zones. In this work, we present sub-arcsecond interferometric maps of transitions of metal-bearing molecules towards the prototypical C-rich evolved star IRC +10216. While Al-bearing molecules seem to be present as a roughly spherical shell, the molecular emission from the salts NaCl and KCl presents an elongation in the inner regions, with a central minimum. In order to accurately analyze the emission from the NaCl rotational lines, we present new calculations of the collisional rates for this molecule based on new spectroscopic constants. The most plausible interpretation for the spatial distribution of the salts is a spiral with a NaCl mass of 0.08M☉. Alternatively, a torus of gas and dust would result in similar structures as those observed. From the torus scenario we derive a mass of ~ 1.1 × 10(-4)M☉. In both cases, the spiral and the torus, the NaCl structure presents an inner minimum of 27 AU. In the case of the torus, the outer radius is 73 AU. The kinematics of both the spiral and the torus suggests that they are slowly expanding and rotating. Alternative explanations for the presence of the elongation are explored. The presence of these features only in KCl and NaCl might be a result of their comparatively high dipole moment with respect to the Al-bearing species.

  9. Hints of a rotating spiral structure in the innermost regions around IRC +10216

    PubMed Central

    Quintana-Lacaci, G.; Cernicharo, J.; Agúndez, M.; Prieto, L. Velilla; Castro-Carrizo, A.; Marcelino, N.; Cabezas, C.; Peña, I.; Alonso, J.L.; Zúñiga, J.; Requena, A.; Bastida, A.; Kalugina, Y.; Lique, F.; Guélin, M.

    2016-01-01

    The Atacama Large Millimeter/submillimeter Array (ALMA) is allowing us to study the innermost regions of the circumstellar envelopes of evolved stars with un-precedented precision and sensitivity. Key processes in the ejection of matter and dust from these objects occur in their inner zones. In this work, we present sub-arcsecond interferometric maps of transitions of metal-bearing molecules towards the prototypical C-rich evolved star IRC +10216. While Al-bearing molecules seem to be present as a roughly spherical shell, the molecular emission from the salts NaCl and KCl presents an elongation in the inner regions, with a central minimum. In order to accurately analyze the emission from the NaCl rotational lines, we present new calculations of the collisional rates for this molecule based on new spectroscopic constants. The most plausible interpretation for the spatial distribution of the salts is a spiral with a NaCl mass of 0.08M☉. Alternatively, a torus of gas and dust would result in similar structures as those observed. From the torus scenario we derive a mass of ~ 1.1 × 10−4M☉. In both cases, the spiral and the torus, the NaCl structure presents an inner minimum of 27 AU. In the case of the torus, the outer radius is 73 AU. The kinematics of both the spiral and the torus suggests that they are slowly expanding and rotating. Alternative explanations for the presence of the elongation are explored. The presence of these features only in KCl and NaCl might be a result of their comparatively high dipole moment with respect to the Al-bearing species. PMID:26997665

  10. Rotational spectroscopy and molecular structure of the 1-chloro-1-fluoroethylene-acetylene complex.

    PubMed

    Leung, Helen O; Marshall, Mark D; Grimes, David D

    2011-01-21

    Guided by ab initio calculations, Fourier transform microwave spectra in the 6-21 GHz region are obtained for seven isotopomers of the complex formed between 1-chloro-1-fluoroethylene and acetylene. These include the four possible combinations of (35)Cl- and (37)Cl-containing CH(2)CClF with the most abundant acetylene isotopic modification, HCCH, and its H(13)C(13)CH analogue, as well as three singly substituted deuterated isotopomers. Analysis of the spectra determines the rotational constants and additionally, the complete chlorine quadrupole hyperfine coupling tensors in both the inertial and principal electric field gradient axis systems, and where appropriate, the diagonal components of the deuterium quadrupole coupling tensors. The inertial information contained in the rotational constants provides the structure for CH(2)CClF-HCCH: a primary, hydrogen bonding interaction existing between the HCCH donor and the F atom acceptor on the 1-chloro-1-fluoroethylene moiety, while a secondary interaction occurs between the acetylenic bond on the HCCH molecule and the H atom cis to the hydrogen-bonded F atom on the substituted ethylene, which causes the hydrogen bond to deviate from linearity. This is similar to the structure obtained for 1,1-difluoroethylene-HCCH [H. O. Leung and M. D. Marshall, J. Chem. Phys. 126, 154301 (2006)], and indeed, to within experimental uncertainty, the intermolecular interactions in CH(2)CClF-HCCH and its 1,1-difluoroethylene counterpart are practically indistinguishable, even though ab initio calculations at the MP2∕6-311G++(2d, 2p) level suggest that the former complex is more strongly bound.

  11. Hints of a Rotating Spiral Structure in the Innermost Regions around IRC+10216

    NASA Astrophysics Data System (ADS)

    Quintana-Lacaci, G.; Cernicharo, J.; Agúndez, M.; Velilla Prieto, L.; Castro-Carrizo, A.; Marcelino, N.; Cabezas, C.; Peña, I.; Alonso, J. L.; Zúñiga, J.; Requena, A.; Bastida, A.; Kalugina, Y.; Lique, F.; Guélin, M.

    2016-02-01

    The Atacama Large Millimeter/submillimeter Array is allowing us to study the innermost regions of the circumstellar envelopes of evolved stars with unprecedented precision and sensitivity. Key processes in the ejection of matter and dust from these objects occur in their inner zones. In this work, we present sub-arcsecond interferometric maps of transitions of metal-bearing molecules toward the prototypical C-rich evolved star IRC +10216. While Al-bearing molecules seem to be present as a roughly spherical shell, the molecular emission from the salts NaCl and KCl presents an elongation in the inner regions with a central minimum. In order to accurately analyze the emission from the NaCl rotational lines, we present new calculations of the collisional rates for this molecule based on new spectroscopic constants. The most plausible interpretation for the spatial distribution of the salts is a spiral with a NaCl mass of 0.08 {M}⊙ . Alternatively, a torus of gas and dust would result in structures similar to those observed. From the torus scenario we derive a mass of ˜1.1 × 10-4 {M}⊙ . In both cases, the spiral and the torus, the NaCl structure presents an inner minimum of 27 AU. In the case of the torus, the outer radius is 73 AU. The kinematics of both the spiral and the torus suggests that they are slowly expanding and rotating. Alternative explanations for the presence of the elongation are explored. The presence of these features only in KCl and NaCl might be a result of their comparatively high dipole moment with respect to the Al-bearing species.

  12. Rotational spectra, nuclear quadrupole hyperfine tensors, and conformational structures of the mustard gas simulent 2-chloroethyl ethyl sulfide

    NASA Astrophysics Data System (ADS)

    Tubergen, M. J.; Lesarri, A.; Suenram, R. D.; Samuels, A. C.; Jensen, J. O.; Ellzy, M. W.; Lochner, J. M.

    2005-10-01

    Rotational spectra have been recorded for both the 35Cl and 37Cl isotopic forms of two structural conformations of 2-chloroethyl ethyl sulfide (CEES). The rotational constants of the 35Cl and 37Cl isotopomers were used to identify the conformational isomers. A total of 236 hyperfine transitions have been assigned for 47 rotational transitions of the 35Cl isotope of a GGT conformer, and 146 hyperfine have been assigned for 37 rotational transitions of the 37Cl isotopomer. For the second conformer, a total of 128 (110) hyperfine and 30 (28) rotational transitions have also been assigned to the 35Cl ( 37Cl) isotopes of a TGT conformation. The extensive hyperfine splitting data, measured to high resolution with a compact Fourier transform microwave spectrometer, were used to determine both the diagonal and off-diagonal elements of the 35Cl and 37Cl nuclear quadrupole coupling tensors in the inertial tensor principal axis system. The experimental rotational constant data, as well as the 35Cl and 37Cl nuclear quadrupole coupling tensors, were compared to the results from 27 optimized ab initio (HF/6-311++G ∗∗ and MP2/6-311++G ∗∗) model structures.

  13. Impact of patient rotational errors on target and critical structure dose in IMRT: A 3D simulation study

    NASA Astrophysics Data System (ADS)

    Arumugam, S.; Xing, A.; Vial, P.; Scotti, A.; Stirton, R.; Goozee, G.; Holloway, Lois

    2013-06-01

    The impact of 3D rotational errors in patient positioning on dose delivered target volumes and critical structures in IMRT was studied. Patient rotational errors ranging from -30 to +30 was introduced to IMRT treatment plans of pelvis, head and neck and brain treatment sites and the impact of rotational error on DVH metrics was assessed. The magnitude of impact of rotational error on the error in dose delivered to the target volume and critical structures depends on the location of the structures from plan isocentre. In studied plans, a maximum percentage difference of up to -9.8(1s=13.4) % in D95 to PTV was observed for head and neck treatments. Similarly, in Brain treatments a maximum difference of up to 24.0(1s=33.0) % in maximum dose of Optic chiasm was observed. The results suggest that failure to correct patient's rotational error results in under-dosage to target volumes and over-dosage to the critical structures in some specific treatment scenarios.

  14. The two-dimensional IR nonlinear spectroscopy of a cyclic penta-peptide in relation to its three-dimensional structure

    PubMed Central

    Hamm, Peter; Lim, Manho; DeGrado, William F.; Hochstrasser, Robin M.

    1999-01-01

    A form of two-dimensional (2D) vibrational spectroscopy, which uses two ultrafast IR laser pulses, is used to examine the structure of a cyclic penta-peptide in solution. Spectrally resolved cross peaks occur in the off-diagonal region of the 2D IR spectrum of the amide I region, analogous to those in 2D NMR spectroscopy. These cross peaks measure the coupling between the different amide groups in the structure. Their intensities and polarizations relate directly to the three-dimensional structure of the peptide. With the help of a model coupling Hamiltonian, supplemented by density functional calculations, the spectra of this penta-peptide can be regenerated from the known solution phase structure. This 2D-IR measurement, with an intrinsic time resolution of less than 1 ps, could be used in all time regimes of interest in biology. PMID:10051590

  15. The Rotation and Interior Structure Experiment (RISE) on the Mars Geophysical Monitoring and Sounding (GEMS) Mission

    NASA Astrophysics Data System (ADS)

    Folkner, W. M.; Asmar, S. W.; Dehant, V. M.; Banerdt, B.

    2011-12-01

    The Geophysical Monitoring and Sounding (GEMS) mission provides unique and critical information about the fundamental processes of terrestrial planet formation and evolutions. GEMS begins the geophysical exploration of the Martian interior using seismic and thermal measurements and rotational dynamics, providing information about the initial accretion of the planet, the formation and differentiation of its core and crust, and the subsequent evolution of the interior. One of the mission's investigations is the Rotation and Interior Structure Experiment (RISE), which uses the spacecraft X-band communication link to receive Doppler and ranging observables. The objective of RISE is to determine the mineralogy, temperature, and state of the deep interior of Mars, complementing information provided by seismology. The mineralogy and temperature of the deep interior will provide key information on the accretion of the planet, and can be used to test theories of terrestrial planet accretion and thermal evolution. The interior structure will be inferred by the effect on variations in the orientation of Mars with respect to inertial space. The precession, nutation, and polar motion of Mars result from the interaction of the interior mass distribution with the gravity of the Sun. RISE will provide improved estimates of Mars' precession and nutation, polar motion, and length-of-day variations by monitoring the Doppler shift due to the rotation of Mars on the radio signal between the spacecraft and tracking stations. RISE will reduce the uncertainty in the precession rate and therefore also in the moment of inertia by a factor of ten or more. The moment of inertia can be used as a constraint on the core size and density, core temperature and mineralogy. The improved accuracy of the moment of inertia can constraint the core size and eliminate many, if not most, possible composition ratios. In addition, the measurements of the nutation of Mars will determine whether the Martian

  16. Investigation of the effect of cyclic laser heating for creating dispersed structures in the austenitic-martensitic alloys based on Fe-Cr-Ni system

    NASA Astrophysics Data System (ADS)

    Andreev, A. O.; Mironov, V. D.; Petrovskii, V. N.; Orlov, A. V.; Libman, M. A.

    2016-09-01

    The effect of cyclic laser heating on the formation of the austenite structure in the austenitic-martensitic alloys based on Fe-Cr-Ni system is investigated. It is shown that under the influence of ultra-fast laser heating on the martensite, which was formed during plastic deformation, the reverse martensitic transformation occurs, and austenite with high strength characteristics is formed. Repeated and multiple laser heating effectively grinds areas of austenite to a size close to the large nanoparticles. There is an additional increase in the strength characteristics of austenite as a result of this fragmentation.

  17. Potent μ-Opioid Receptor Agonists from Cyclic Peptides Tyr-c[D-Lys-Xxx-Tyr-Gly]: Synthesis, Biological, and Structural Evaluation.

    PubMed

    Li, Yangmei; Cazares, Margret; Wu, Jinhua; Houghten, Richard A; Toll, Laurence; Dooley, Colette

    2016-02-11

    To optimize the structure of a μ-opioid receptor ligand, analogs H-Tyr-c[D-Lys-Xxx-Tyr-Gly] were synthesized and their biological activity was tested. The analog containing a Phe(3) was identified as not only exhibiting binding affinity 14-fold higher than the original hit but also producing agonist activity 3-fold more potent than morphine. NMR study suggested that a trans conformation at D-Lys(2)-Xxx(3) is crucial for these cyclic peptides to maintain high affinity, selectivity, and functional activity toward the μ-opioid receptor.

  18. Application of HAADF STEM image analysis to structure determination in rotationally disordered and amorphous multilayered films

    NASA Astrophysics Data System (ADS)

    Mitchson, Gavin; Ditto, Jeffrey; Woods, Keenan N.; Westover, Richard; Page, Catherine J.; Johnson, David C.

    2016-08-01

    We report results from high angle annular dark field scanning transmission electron microscopy (HAADF STEM) image analysis of complex semi-crystalline and amorphous materials, and apply the insights gained from local structure information towards global structure determination. Variations in HAADF STEM intensities for a rotationally disordered heterostructure and an amorphous oxide film are statistically analyzed to extract information regarding the inhomogeneity of the films perpendicular to the substrate. By assuming chemical homogeneity in the film axis parallel to the substrate, the signal intensity variation parallel to the substrate is used to estimate the signal noise level, allowing evaluation of the significance of intensity differences in the substrate normal direction. The positions of HAADF STEM intensity peaks in the perpendicular direction, averaged from multiple images, provide a valuable initial model for a Rietveld refinement of the global c-axis structure of the heterostructure. For an amorphous multi-coat solution-cast oxide sample, the analysis reveals statistically significant variations in the HAADF STEM intensity profile perpendicular to the substrate. These variations indicate an inhomogeneous density profile, presumably related to the spin-casting of individual layers and have implications for understanding the chemical interactions that occur between layers when preparing multilayer amorphous oxide films from solution.

  19. Structural analysis of uniformly (13)C-labelled solids from selective angle measurements at rotational resonance.

    PubMed

    Patching, Simon G; Edwards, Rachel; Middleton, David A

    2009-08-01

    We demonstrate that individual H-C-C-H torsional angles in uniformly labelled organic solids can be estimated by selective excitation of (13)C double-quantum coherences under magic-angle spinning at rotational resonance. By adapting a straightforward one-dimensional experiment described earlier [T. Karlsson, M. Eden, H. Luhman, M.H. Levitt, J. Magn. Reson. 145 (2000) 95-107], a double-quantum filtered spectrum selective for Calpha and Cbeta of uniformly labelled L-[(13)C,(15)N]valine is obtained with 25% efficiency. The evolution of Calpha-Cbeta double-quantum coherence under the influence of the dipolar fields of bonded protons is monitored to provide a value of the Halpha-Calpha-Cbeta-Hbeta torsional angle that is consistent with the crystal structure. In addition, double-quantum filtration selective for C6 and C1' of uniformly labelled [(13)C,(15)N]uridine is achieved with 12% efficiency for a (13)C-(13)C distance of 2.5A, yielding a reliable estimate of the C6-H and C1'-H projection angle defining the relative orientations of the nucleoside pyrimidine and ribose rings. This procedure will be useful, in favourable cases, for structural analysis of fully labelled small molecules such as receptor ligands that are not readily synthesised with labels placed selectively at structurally diagnostic sites.

  20. Structural analysis of uniformly 13C-labelled solids from selective angle measurements at rotational resonance

    NASA Astrophysics Data System (ADS)

    Patching, Simon G.; Edwards, Rachel; Middleton, David A.

    2009-08-01

    We demonstrate that individual H-C-C-H torsional angles in uniformly labelled organic solids can be estimated by selective excitation of 13C double-quantum coherences under magic-angle spinning at rotational resonance. By adapting a straightforward one-dimensional experiment described earlier [T. Karlsson, M. Eden, H. Luhman, M.H. Levitt, J. Magn. Reson. 145 (2000) 95-107], a double-quantum filtered spectrum selective for Cα and Cβ of uniformly labelled L-[ 13C, 15N]valine is obtained with 25% efficiency. The evolution of Cα-Cβ double-quantum coherence under the influence of the dipolar fields of bonded protons is monitored to provide a value of the Hα-Cα-Cβ-Hβ torsional angle that is consistent with the crystal structure. In addition, double-quantum filtration selective for C6 and C1' of uniformly labelled [ 13C, 15N]uridine is achieved with 12% efficiency for a 13C- 13C distance of 2.5 Å, yielding a reliable estimate of the C6-H and C1'-H projection angle defining the relative orientations of the nucleoside pyrimidine and ribose rings. This procedure will be useful, in favourable cases, for structural analysis of fully labelled small molecules such as receptor ligands that are not readily synthesised with labels placed selectively at structurally diagnostic sites.

  1. Structure and development of old-growth, unmanaged second-growth, and extended rotation Pinus resinosa forests in Minnesota, USA

    USGS Publications Warehouse

    Silver, Emily J.; D'Amato, Anthony W.; Fraver, Shawn; Palik, Brian J.; Bradford, John B.

    2013-01-01

    The structure and developmental dynamics of old-growth forests often serve as important baselines for restoration prescriptions aimed at promoting more complex structural conditions in managed forest landscapes. Nonetheless, long-term information on natural patterns of development is rare for many commercially important and ecologically widespread forest types. Moreover, the effectiveness of approaches recommended for restoring old-growth structural conditions to managed forests, such as the application of extended rotation forestry, has been little studied. This study uses several long-term datasets from old growth, extended rotation, and unmanaged second growth Pinus resinosa (red pine) forests in northern Minnesota, USA, to quantify the range of variation in structural conditions for this forest type and to evaluate the effectiveness of extended rotation forestry at promoting the development of late-successional structural conditions. Long-term tree population data from permanent plots for one of the old-growth stands and the extended rotation stands (87 and 61 years, respectively) also allowed for an examination of the long-term structural dynamics of these systems. Old-growth forests were more structurally complex than unmanaged second-growth and extended rotation red pine stands, due in large part to the significantly higher volumes of coarse woody debris (70.7 vs. 11.5 and 4.7 m3/ha, respectively) and higher snag basal area (6.9 vs. 2.9 and 0.5 m2/ha, respectively). In addition, old-growth forests, although red pine-dominated, contained a greater abundance of other species, including Pinus strobus, Abies balsamea, and Picea glauca relative to the other stand types examined. These differences between stand types largely reflect historic gap-scale disturbances within the old-growth systems and their corresponding structural and compositional legacies. Nonetheless, extended rotation thinning treatments, by accelerating advancement to larger tree diameter

  2. Matrix formulation and singular-value decomposition algorithm for structured varimax rotation in multivariate singular spectrum analysis

    NASA Astrophysics Data System (ADS)

    Portes, Leonardo L.; Aguirre, Luis A.

    2016-05-01

    Groth and Ghil [Phys. Rev. E 84, 036206 (2011), 10.1103/PhysRevE.84.036206] developed a modified varimax rotation aimed at enhancing the ability of the multivariate singular spectrum analysis (M-SSA) to characterize phase synchronization in systems of coupled chaotic oscillators. Due to the special structure of the M-SSA eigenvectors, the modification proposed by Groth and Ghil imposes a constraint in the rotation of blocks of components associated with the different subsystems. Accordingly, here we call it a structured varimax rotation (SVR). The SVR was presented as successive pairwise rotations of the eigenvectors. The aim of this paper is threefold. First, we develop a closed matrix formulation for the entire family of structured orthomax rotation criteria, for which the SVR is a special case. Second, this matrix approach is used to enable the use of known singular value algorithms for fast computation, allowing a simultaneous rotation of the M-SSA eigenvectors (a Python code is provided in the Appendix). This could be critical in the characterization of phase synchronization phenomena in large real systems of coupled oscillators. Furthermore, the closed algebraic matrix formulation could be used in theoretical studies of the (modified) M-SSA approach. Third, we illustrate the use of the proposed singular value algorithm for the SVR in the context of the two benchmark examples of Groth and Ghil: the Rössler system in the chaotic (i) phase-coherent and (ii) funnel regimes. Comparison with the results obtained with Kaiser's original (unstructured) varimax rotation (UVR) reveals that both SVR and UVR give the same result for the phase-coherent scenario, but for the more complex behavior (ii) only the SVR improves on the M-SSA.

  3. Matrix formulation and singular-value decomposition algorithm for structured varimax rotation in multivariate singular spectrum analysis.

    PubMed

    Portes, Leonardo L; Aguirre, Luis A

    2016-05-01

    Groth and Ghil [Phys. Rev. E 84, 036206 (2011)PLEEE81539-375510.1103/PhysRevE.84.036206] developed a modified varimax rotation aimed at enhancing the ability of the multivariate singular spectrum analysis (M-SSA) to characterize phase synchronization in systems of coupled chaotic oscillators. Due to the special structure of the M-SSA eigenvectors, the modification proposed by Groth and Ghil imposes a constraint in the rotation of blocks of components associated with the different subsystems. Accordingly, here we call it a structured varimax rotation (SVR). The SVR was presented as successive pairwise rotations of the eigenvectors. The aim of this paper is threefold. First, we develop a closed matrix formulation for the entire family of structured orthomax rotation criteria, for which the SVR is a special case. Second, this matrix approach is used to enable the use of known singular value algorithms for fast computation, allowing a simultaneous rotation of the M-SSA eigenvectors (a Python code is provided in the Appendix). This could be critical in the characterization of phase synchronization phenomena in large real systems of coupled oscillators. Furthermore, the closed algebraic matrix formulation could be used in theoretical studies of the (modified) M-SSA approach. Third, we illustrate the use of the proposed singular value algorithm for the SVR in the context of the two benchmark examples of Groth and Ghil: the Rössler system in the chaotic (i) phase-coherent and (ii) funnel regimes. Comparison with the results obtained with Kaiser's original (unstructured) varimax rotation (UVR) reveals that both SVR and UVR give the same result for the phase-coherent scenario, but for the more complex behavior (ii) only the SVR improves on the M-SSA.

  4. Use of an Objective Structured Assessment of Technical Skill After a Sports Medicine Rotation.

    PubMed

    Dwyer, Tim; Slade Shantz, Jesse; Kulasegaram, Kulamakan Mahan; Chahal, Jaskarndip; Wasserstein, David; Schachar, Rachel; Devitt, Brian; Theodoropoulos, John; Hodges, Brian; Ogilvie-Harris, Darrell

    2016-12-01

    The purpose of this study was to determine if the use of an Objective Structured Assessment of Technical skill (OSATS), using dry models, would be a valid method of assessing residents' ability to perform sports medicine procedures after training in a competency-based model. Over 18 months, 27 residents (19 junior [postgraduate year (PGY) 1-3] and 8 senior [PGY 4-5]) sat the OSATS after their rotation, in addition to 14 sports medicine staff and fellows. Each resident was provided a list of 10 procedures in which they were expected to show competence. At the end of the rotation, each resident undertook an OSATS composed of 6 stations sampled from the 10 procedures using dry models-faculty used the Arthroscopic Surgical Skill Evaluation Tool (ASSET), task-specific checklists, as well as an overall 5-point global rating scale (GRS) to score each resident. Each procedure was videotaped for blinded review. The overall reliability of the OSATS (0.9) and the inter-rater reliability (0.9) were both high. A significant difference by year in training was seen for the overall GRS, the total ASSET score, and the total checklist score, as well as for each technical procedure (P < .001). Further analysis revealed a significant difference in the total ASSET score between junior (mean 18.4, 95% confidence interval [CI] 16.8 to 19.9) and senior residents (24.2, 95% CI 22.7 to 25.6), senior residents and fellows (30.1, 95% CI 28.2 to 31.9), as well as between fellows and faculty (37, 95% CI 36.1 to 27.8) (P < .05). The results of this study show that an OSATS using dry models shows evidence of validity when used to assess performance of technical procedures after a sports medicine rotation. However, junior residents were not able to perform as well as senior residents, suggesting that overall surgical experience is as important as intensive teaching. As postgraduate medical training shifts to a competency-based model, methods of assessing performance of technical procedures become

  5. Highly sensitive rotation sensing based on orthogonal fiber-optic structures

    NASA Astrophysics Data System (ADS)

    Yang, Yi; Wang, Zi-nan; Xu, Lian-yu; Wang, Cui-yun; Jia, Lei; Yu, Xiao-qi; Shao, Shan; Li, Zheng-bin

    2011-08-01

    In traditional fiber-optic gyroscopes (FOG), the polarization state of counter propagating waves is critically controlled, and only the mode polarized along one particular direction survives. This is important for a traditional single mode fiber gyroscope as the requirement of reciprocity. However, there are some fatal defects such as low accuracy and poor bias stability in traditional structures. In this paper, based on the idea of polarization multiplexing, a double-polarization structure is put forward and experimentally studied. In highly birefringent fibers or standard single mode fibers with induced anisotropy, two orthogonal polarization modes can be used at the same time. Therefore, in polarization maintaining fibers (PMF), each pair of counter propagating beams preserve reciprocity within their own polarization state. Two series of sensing results are gotten in the fast and slow axes in PMF. The two sensing results have their own systematic drifts and the correlation of random noise in them is approximately zero. So, beams in fast and slow axes work as two independent and orthogonal gyroscopes. In this way, amount of information is doubled, providing opportunity to eliminate noise and improve sensitivity. Theoretically, this double-polarization structure can achieve a sensitivity of 10-18 deg/h. Computer simulation demonstrates that random noise and systematic drifts are largely reduced in this novel structure. In experiment, a forty-hour stability test targeting the earth's rotation velocity is carried out. Experiment result shows that the orthogonal fiber-optic structure has two big advantages compared with traditional ones. Firstly, the structure gets true value without any bias correction in any axis and even time-varying bias does not affect the acquisition of true value. The unbiasedness makes the structure very attractive when sudden disturbances or temperature drifts existing in working environment. Secondly, the structure lowers bias for more than

  6. Ab initio prediction of the solution structures and populations of a cyclic pentapeptide in DMSO based on an implicit solvation model.

    PubMed

    Baysal, C; Meirovitch, H

    2000-04-15

    Using a recently developed statistical mechanics methodology, the solution structures and populations of the cyclic pentapeptide cyclo(D-Pro(1)-Ala(2)-Ala(3)-Ala(4)-Ala(5)) in DMSO are obtained ab initio, i.e., without using experimental restraints. An important ingredient of this methodology is a novel optimization of implicit solvation parameters, which in our previous publication [Baysal, C.; Meirovitch, H. J Am Chem Soc 1998, 120, 800-812] has been applied to a cyclic hexapeptide in DMSO. The molecule has been described by the simplified energy function E(tot) = E(GRO) + summation operator(k) sigma(k)A(k), where E(GRO) is the GROMOS force-field energy, sigma(k) and A(k) are the atomic solvation parameter (ASP) and the solvent accessible surface area of atom k. This methodology, which relies on an extensive conformational search, Monte Carlo simulations, and free energy calculations, is applied here with E(tot) based on the ASPs derived in our previous work, and for comparison also with E(GRO) alone. For both models, entropy effects are found to be significant. For E(tot), the theoretical values of proton-proton distances and (3)J coupling constants agree very well with the NMR results [Mierke, D. F.; Kurz, M.; Kessler, H. J Am Chem Soc 1994, 116, 1042-1049], while the results for E(GRO) are significantly worse. This suggests that our ASPs might be transferrable to other cyclic peptides in DMSO as well, making our methodology a reliable tool for an ab initio structure prediction; obviously, if necessary, parts of this methodology can also be incorporated in a best-fit analysis where experimental restraints are used.

  7. Structure and Rotation of the Solar Interior: Initial Results from the MDI Medium-L Program

    NASA Technical Reports Server (NTRS)

    Kosovichev, A. G.; Schou, J.; Scherrer, P. H.; Bogart, R. S.; Bush, R. I.; Hoeksema, J. T.; Aloise, J.; Bacon, L.; Burnette, A.; DeForest, C.; Giles, P. M.; Leibrand, K.; Nigam, R.; Rubin, M.; Scott, K.; Williams, S. D.; Basu, Sarbani; Christensen-Dalsgaard J.; Daeppen W.; Duvall, T. L., Jr.

    1997-01-01

    The medium-l program of the Michelson Doppler Imager instrument on board SOHO provides continuous observations of oscillation modes of angular degree, l, from 0 to approximately 300. The data for the program are partly processed on board because only about 3% of MDI observations can be transmitted continuously to the ground. The on-board data processing, the main component of which is Gaussian-weighted binning, has been optimized to reduce the negative influence of spatial aliasing of the high-degree oscillation modes. The data processing is completed in a data analysis pipeline at the SOI Stanford Support Center to determine the mean multiplet frequencies and splitting coefficients. The initial results show that the noise in the medium-l oscillation power spectrum is substantially lower than in ground-based measurements. This enables us to detect lower amplitude modes and, thus, to extend the range of measured mode frequencies. This is important for inferring the Sun's internal structure and rotation. The MDI observations also reveal the asymmetry of oscillation spectral lines. The line asymmetries agree with the theory of mode excitation by acoustic sources localized in the upper convective boundary layer. The sound-speed profile inferred from the mean frequencies gives evidence for a sharp variation at the edge of the energy-generating core. The results also confirm the previous finding by the GONG (Gough et al., 1996) that, in a thin layer just beneath the convection zone, helium appears to be less abundant than predicted by theory. Inverting the multiplet frequency splittings from MDI, we detect significant rotational shear in this thin layer. This layer is likely to be the place where the solar dynamo operates. In order to understand how the Sun works, it is extremely important to observe the evolution of this transition layer throughout the 11-year activity cycle.

  8. A cyclic UH model for sand

    NASA Astrophysics Data System (ADS)

    Zheng, Wan

    2015-06-01

    A simple cyclic elastoplastic constitutive model for sand is proposed based on the UH model for overconsolidated clay. The proposed model has the following features. First, in order to describe the stress-induced anisotropy in sand, a rotational hardening rule is introduced for the evolution of the yield surface axis with development of plastic deviatoric strain in the principal stress space. Second, the relationship between the rotational axis and stress-induced anisotropy is modeled by introducing the slope of rotational axis into the yield function. The flatness of the yield surface can be determined by the slope of rotational axis. Finally, a revised unified hardening parameter is proposed to incorporate the stress-induced anisotropy. The model capability in describing the cyclic response of sand is verified by comparing the simulations with available test results.

  9. Tuning the photoluminescence of condensed-phase cyclic trinuclear Au(I) complexes through control of their aggregated structures by external stimuli

    PubMed Central

    Fujisawa, Kaori; Yamada, Shigeyuki; Yanagi, Yukihiro; Yoshioka, Yasunori; Kiyohara, Ayumi; Tsutsumi, Osamu

    2015-01-01

    A series of new cyclic trinuclear Au(I) complexes with alkoxy side chains of various lengths were synthesized as photoluminescence materials. None of the complexes emitted luminescence in solution; however, some showed photoluminescence in the crystalline phase. Single crystal X-ray structural analyses revealed that an intermolecular interaction between two Au atoms (aurophilic interaction) existed only in the emissive complexes, which formed molecular aggregates in the crystal. Because isolated molecules show no luminescence in the present system, we conclude that only molecules aggregated via aurophilic interactions can luminesce. We demonstrated that luminescence properties, such as colour and intensity, were very sensitive to the aggregated structure of the molecules. We also found that such luminescence properties can be controlled by a change in the aggregated structure induced by external stimuli, such as heat, solvent, and mechanical stress. PMID:25879782

  10. Ion drag as a mechanism of plasma dust structure rotation in a strata in a magnetic field

    NASA Astrophysics Data System (ADS)

    Dzlieva, E. S.; Karasev, V. Yu.; Mashek, I. Ch.; Pavlov, S. I.

    2016-06-01

    In experiments on complex plasmas, afixed strata region in which the levitation of dust structures is observed is investigated using the method of probing by calibrated dust particles of different sizes in an applied magnetic field under elevated pressures. The measured azimuthal velocity of the probing particles corresponds to the action of the ion drag force for 4 μm-size particles and to the entrainment by the rotating gas owing to the electron vortex flow inside the strata for 1 μm-size particles. Extrapolation to pressures and magnetic fields in which the rotation inversion of dust structures is observed in experiments shows that the ion drag is the dominating force causing rotation with a negative projection of the angular velocity onto the magnetic induction.

  11. Structured caustic vector vortex optical field: manipulating optical angular momentum flux and polarization rotation.

    PubMed

    Chen, Rui-Pin; Chen, Zhaozhong; Chew, Khian-Hooi; Li, Pei-Gang; Yu, Zhongliang; Ding, Jianping; He, Sailing

    2015-05-29

    A caustic vector vortex optical field is experimentally generated and demonstrated by a caustic-based approach. The desired caustic with arbitrary acceleration trajectories, as well as the structured states of polarization (SoP) and vortex orders located in different positions in the field cross-section, is generated by imposing the corresponding spatial phase function in a vector vortex optical field. Our study reveals that different spin and orbital angular momentum flux distributions (including opposite directions) in different positions in the cross-section of a caustic vector vortex optical field can be dynamically managed during propagation by intentionally choosing the initial polarization and vortex topological charges, as a result of the modulation of the caustic phase. We find that the SoP in the field cross-section rotates during propagation due to the existence of the vortex. The unique structured feature of the caustic vector vortex optical field opens the possibility of multi-manipulation of optical angular momentum fluxes and SoP, leading to more complex manipulation of the optical field scenarios. Thus this approach further expands the functionality of an optical system.

  12. Hydrodynamic structure of the boundary layers in a rotating cylindrical cavity with radial inflow

    SciTech Connect

    Herrmann-Priesnitz, Benjamín Torres, Diego A.; Calderón-Muñoz, Williams R.; Salas, Eduardo A.; Vargas-Uscategui, Alejandro; Duarte-Mermoud, Manuel A.

    2016-03-15

    A flow model is formulated to investigate the hydrodynamic structure of the boundary layers of incompressible fluid in a rotating cylindrical cavity with steady radial inflow. The model considers mass and momentum transfer coupled between boundary layers and an inviscid core region. Dimensionless equations of motion are solved using integral methods and a space-marching technique. As the fluid moves radially inward, entraining boundary layers develop which can either meet or become non-entraining. Pressure and wall shear stress distributions, as well as velocity profiles predicted by the model, are compared to numerical simulations using the software OpenFOAM. Hydrodynamic structure of the boundary layers is governed by a Reynolds number, Re, a Rossby number, Ro, and the dimensionless radial velocity component at the periphery of the cavity, U{sub o}. Results show that boundary layers merge for Re < < 10 and Ro > > 0.1, and boundary layers become predominantly non-entraining for low Ro, low Re, and high U{sub o}. Results may contribute to improve the design of technology, such as heat exchange devices, and turbomachinery.

  13. Hydrodynamic structure of the boundary layers in a rotating cylindrical cavity with radial inflow

    NASA Astrophysics Data System (ADS)

    Herrmann-Priesnitz, Benjamín; Calderón-Muñoz, Williams R.; Salas, Eduardo A.; Vargas-Uscategui, Alejandro; Duarte-Mermoud, Manuel A.; Torres, Diego A.

    2016-03-01

    A flow model is formulated to investigate the hydrodynamic structure of the boundary layers of incompressible fluid in a rotating cylindrical cavity with steady radial inflow. The model considers mass and momentum transfer coupled between boundary layers and an inviscid core region. Dimensionless equations of motion are solved using integral methods and a space-marching technique. As the fluid moves radially inward, entraining boundary layers develop which can either meet or become non-entraining. Pressure and wall shear stress distributions, as well as velocity profiles predicted by the model, are compared to numerical simulations using the software OpenFOAM. Hydrodynamic structure of the boundary layers is governed by a Reynolds number, Re, a Rossby number, Ro, and the dimensionless radial velocity component at the periphery of the cavity, Uo. Results show that boundary layers merge for Re < < 10 and Ro > > 0.1, and boundary layers become predominantly non-entraining for low Ro, low Re, and high Uo. Results may contribute to improve the design of technology, such as heat exchange devices, and turbomachinery.

  14. Silicon Oxysulfide, OSiS: Rotational Spectrum, Quantum-Chemical Calculations, and Equilibrium Structure.

    PubMed

    Thorwirth, Sven; Mück, Leonie Anna; Gauss, Jürgen; Tamassia, Filippo; Lattanzi, Valerio; McCarthy, Michael C

    2011-06-02

    Silicon oxysulfide, OSiS, and seven of its minor isotopic species have been characterized for the first time in the gas phase at high spectral resolution by means of Fourier transform microwave spectroscopy. The equilibrium structure of OSiS has been determined from the experimental data using calculated vibration-rotation interaction constants. The structural parameters (rO-Si = 1.5064 Å and rSi-S = 1.9133 Å) are in very good agreement with values from high-level quantum chemical calculations using coupled-cluster techniques together with sophisticated additivity and extrapolation schemes. The bond distances in OSiS are very short in comparison with those in SiO and SiS. This unexpected finding is explained by the partial charges calculated for OSiS via a natural population analysis. The results suggest that electrostatic effects rather than multiple bonding are the key factors in determining bonding in this triatomic molecule. The data presented provide the spectroscopic information needed for radio astronomical searches for OSiS.

  15. Spatial-dependent resonance mode and frequency of rotationally periodic structures subjected to standing wave excitation

    NASA Astrophysics Data System (ADS)

    Zhang, Dongsheng; Wang, Shiyu

    2017-09-01

    This work examines the distinct resonance vibration of rotationally periodic structures. An analytical model of a sample stepped-plate structure subjected to standing wave excitation is developed by elasticity theory. Spatial-dependent resonance mode and resonance frequency are formulated by perturbation-superposition method. Different from the natural mode and natural frequency, a sinusoidal fluctuation of the resonance frequency is identified between the two split natural frequencies for single standing wave excitation. The resonance mode does not have preferred orientation because it is determined by excitation orientation. The resonance behaviors are different from those near the repeated natural frequencies. The response to a standing wave pair is also calculated and compared with that to the mathematically equivalent traveling wave, where significant difference is identified. The results indicate that purer traveling wave can be created by using a standing wave pair with pre-selected spatial phase and excitation frequency. Reverse traveling direction can be realized by altering excitation frequency. A test rig is designed and fabricated for verification purpose. The experiment validates that the response near the split natural frequencies is in phase with the external standing wave excitation. The resonance frequency varies with the excitation orientation for the split natural frequencies but it remains constant for the repeated natural frequencies. Potential applications of the spatial-dependent resonance mode and frequency are presented.

  16. Structured caustic vector vortex optical field: manipulating optical angular momentum flux and polarization rotation

    PubMed Central

    Chen, Rui-Pin; Chen, Zhaozhong; Chew, Khian-Hooi; Li, Pei-Gang; Yu, Zhongliang; Ding, Jianping; He, Sailing

    2015-01-01

    A caustic vector vortex optical field is experimentally generated and demonstrated by a caustic-based approach. The desired caustic with arbitrary acceleration trajectories, as well as the structured states of polarization (SoP) and vortex orders located in different positions in the field cross-section, is generated by imposing the corresponding spatial phase function in a vector vortex optical field. Our study reveals that different spin and orbital angular momentum flux distributions (including opposite directions) in different positions in the cross-section of a caustic vector vortex optical field can be dynamically managed during propagation by intentionally choosing the initial polarization and vortex topological charges, as a result of the modulation of the caustic phase. We find that the SoP in the field cross-section rotates during propagation due to the existence of the vortex. The unique structured feature of the caustic vector vortex optical field opens the possibility of multi-manipulation of optical angular momentum fluxes and SoP, leading to more complex manipulation of the optical field scenarios. Thus this approach further expands the functionality of an optical system. PMID:26024434

  17. Structured Overlapping Grid Simulations of Contra-rotating Open Rotor Noise

    NASA Technical Reports Server (NTRS)

    Housman, Jeffrey A.; Kiris, Cetin C.

    2015-01-01

    Computational simulations using structured overlapping grids with the Launch Ascent and Vehicle Aerodynamics (LAVA) solver framework are presented for predicting tonal noise generated by a contra-rotating open rotor (CROR) propulsion system. A coupled Computational Fluid Dynamics (CFD) and Computational AeroAcoustics (CAA) numerical approach is applied. Three-dimensional time-accurate hybrid Reynolds Averaged Navier-Stokes/Large Eddy Simulation (RANS/LES) CFD simulations are performed in the inertial frame, including dynamic moving grids, using a higher-order accurate finite difference discretization on structured overlapping grids. A higher-order accurate free-stream preserving metric discretization with discrete enforcement of the Geometric Conservation Law (GCL) on moving curvilinear grids is used to create an accurate, efficient, and stable numerical scheme. The aeroacoustic analysis is based on a permeable surface Ffowcs Williams-Hawkings (FW-H) approach, evaluated in the frequency domain. A time-step sensitivity study was performed using only the forward row of blades to determine an adequate time-step. The numerical approach is validated against existing wind tunnel measurements.

  18. Parallel architectures for computing cyclic convolutions

    NASA Technical Reports Server (NTRS)

    Yeh, C.-S.; Reed, I. S.; Truong, T. K.

    1983-01-01

    In the paper two parallel architectural structures are developed to compute one-dimensional cyclic convolutions. The first structure is based on the Chinese remainder theorem and Kung's pipelined array. The second structure is a direct mapping from the mathematical definition of a cyclic convolution to a computational architecture. To compute a d-point cyclic convolution the first structure needs d/2 inner product cells, while the second structure and Kung's linear array require d cells. However, to compute a cyclic convolution, the second structure requires less time than both the first structure and Kung's linear array. Another application of the second structure is to multiply a Toeplitz matrix by a vector. A table is listed to compare these two structures and Kung's linear array. Both structures are simple and regular and are therefore suitable for VLSI implementation.

  19. Parallel architectures for computing cyclic convolutions

    NASA Technical Reports Server (NTRS)

    Yeh, C.-S.; Reed, I. S.; Truong, T. K.

    1983-01-01

    In the paper two parallel architectural structures are developed to compute one-dimensional cyclic convolutions. The first structure is based on the Chinese remainder theorem and Kung's pipelined array. The second structure is a direct mapping from the mathematical definition of a cyclic convolution to a computational architecture. To compute a d-point cyclic convolution the first structure needs d/2 inner product cells, while the second structure and Kung's linear array require d cells. However, to compute a cyclic convolution, the second structure requires less time than both the first structure and Kung's linear array. Another application of the second structure is to multiply a Toeplitz matrix by a vector. A table is listed to compare these two structures and Kung's linear array. Both structures are simple and regular and are therefore suitable for VLSI implementation.

  20. Structure-from-motion: dissociating perception, neural persistence, and sensory memory of illusory depth and illusory rotation.

    PubMed

    Pastukhov, Alexander; Braun, Jochen

    2013-02-01

    In the structure-from-motion paradigm, physical motion on a screen produces the vivid illusion of an object rotating in depth. Here, we show how to dissociate illusory depth and illusory rotation in a structure-from-motion stimulus using a rotationally asymmetric shape and reversals of physical motion. Reversals of physical motion create a conflict between the original illusory states and the new physical motion: Either illusory depth remains constant and illusory rotation reverses, or illusory rotation stays the same and illusory depth reverses. When physical motion reverses after the interruption in presentation, we find that illusory rotation tends to remain constant for long blank durations (T (blank) ≥ 0.5 s), but illusory depth is stabilized if interruptions are short (T (blank) ≤ 0.1 s). The stability of illusory depth over brief interruptions is consistent with the effect of neural persistence. When this is curtailed using a mask, stability of ambiguous vision (for either illusory depth or illusory rotation) is disrupted. We also examined the selectivity of the neural persistence of illusory depth. We found that it relies on a static representation of an interpolated illusory object, since changes to low-level display properties had little detrimental effect. We discuss our findings with respect to other types of history dependence in multistable displays (sensory stabilization memory, neural fatigue, etc.). Our results suggest that when brief interruptions are used during the presentation of multistable displays, switches in perception are likely to rely on the same neural mechanisms as spontaneous switches, rather than switches due to the initial percept choice at the stimulus onset.

  1. Salt structures and vertical axis rotations; a case study in the Barbastro-Balaguer anticline, Southern Pyrenees.

    NASA Astrophysics Data System (ADS)

    Pueyo, Emilio L.; Oliván, Carlota; Soto, Ruth; Rodríguez-Pintó, Adriana; Santolaria, Pablo; Luzón, Aránzazu; Casas, Antonio M.; Ayala, Conxi

    2017-04-01

    Vertical axis rotations are common in all deformation settings. At larger scales, for example in fold and thrust belts, they are usually related to differential shortening along strike and this may be caused by a number of reasons (interplay of plate boundaries, sedimentary wedges, detachment level distribution, etc.). At smaller scales, local stress fields, interference of non-coaxial deformation phases, development of non-cylindrical structures, etc. may play an important role to accommodate significant magnitudes of rotation. Apart from their implication in the truly 4D understanding of geological structures, the occurrence of vertical axis rotation usually precludes the application of most 3D restoration techniques and thus, increases the uncertainty in any 3D reconstruction. Salt structures may form in different geological settings, but focusing on compressive regimes, very little is known about the relation between their geometry and kinematics and their ability to accommodate vertical axis rotations (i.e. local or regional lateral gradients of shortening). The Barbastro-Balaguer anticline (BBA) is the southernmost structure of the Central Pyrenees. It is a large detachment fold spreading more than 150 km along the front. In contrast to most frontal Pyrenean structures, the BBA is detached in Priabonian evaporites and was folded during Oligocene times as witnessed by well exposed growth strata. Along strike changes in the fold axis trend may reach 50°, an overall the anticline displays a convex shape towards the foreland (south). A residual Bouguer anomaly map based on a densely sampled gravimetric surveying (10.000 stations) has helped delineating a heterogeneous distribution of the Eocene detachment level in the subsurface. In this contribution we explore the interplay between vertical axis rotations, detachment level distribution and the fold geometry (structural trend and style based on hundreds of data). Seventy paleomagnetic sites evenly and densely

  2. Solar rotation.

    NASA Astrophysics Data System (ADS)

    Dziembowski, W.

    Sunspot observations made by Johannes Hevelius in 1642 - 1644 are the first ones providing significant information about the solar differential rotation. In modern astronomy the determination of the rotation rate is done in a routine way by measuring positions of various structures on the solar surface as well as by studying the Doppler shifts of spectral lines. In recent years a progress in helioseismology enabled determination of the rotation rate in the layers inaccessible for direct observations. There are still uncertainties concerning, especially, the temporal variations of the rotation rate and its behaviour in the radiative interior. We are far from understanding the observations. Theoretical works have not yet resulted in a satisfactory model for the angular momentum transport in the convective zone.

  3. Internal rotation potential and relaxation of structure in nitrobenzene studied by microwave spectroscopy supported by quantum chemistry

    NASA Astrophysics Data System (ADS)

    Larsen, Niels Wessel

    2010-01-01

    Rotational constants for the vibrational ground state and three torsionally excited states of nine nitrobenzene isotopologues were used to investigate the internal rotation potential and the structure of nitrobenzene. Relaxation parameters were calculated by the B3LYP and MP2(full) methods with the aug-cc-pVDZ and aug-cc-pVTZ basis sets. The four sets of relaxation parameters all led to a clear improvement in the fit to rotational constants as compared with fits without relaxation of structure. The improvement was different from set to set, with B3LYP/aug-cc-PVDZ as a surprising winner. However, letting three of the relaxation parameters vary freely, gave virtually identical results for the molecular structure and potential function in all cases. Assuming higher order potential coefficient to vanish, the resultant potential parameters were, with 1 σ uncertainties, V2 = 1678 ± 19 cm -1 and V4 = -207 ± 6 cm -1. The barrier to internal rotation was estimated to 1575 ± 150 cm -1. A small change in structure upon ortho deuteration was found.

  4. The Effects of Presentation Mode and Colour in Teaching the Visualisation of Rotation in Diagrams of Molecular Structures.

    ERIC Educational Resources Information Center

    Seddon, G. M.; Shubber, K. E.

    1984-01-01

    Investigated use of overhead transparencies containing a sequence of diagrams to represent a three-dimensional structure at different stages during a rotation. Significant learning occurred among 120 Bahraini boys (aged 15-16) when the transparencies contained multi-colored diagrams which were exposed simultaneously or individually in a cumulative…

  5. Rotation of the stalk/neck and one head in a new crystal structure of the kinesin motor protein, Ncd

    PubMed Central

    Yun, Mikyung; Bronner, C.Eric; Park, Cheon-Gil; Cha, Sun-Shin; Park, Hee-Won; Endow, Sharyn A.

    2003-01-01

    Molecular motors undergo conformational changes to produce force and move along cytoskeletal filaments. Structural changes have been detected in kinesin motors; however, further changes are expected because previous crystal structures are in the same or closely related conformations. We report here a 2.5 Å crystal structure of the minus-end kinesin, Ncd, with the coiled-coil stalk/neck and one head rotated by ∼75° relative to the other head. The two heads are asymmetrically positioned with respect to the stalk and show asymmetry of nucleotide state: one head is fully occupied, but the other is unstably bound to ADP. Unlike previous structures, our new atomic model can be fit into cryoelectron microscopy density maps of the motor attached to microtubules, where it appears to resemble a one-head-bound motor with the stalk rotated towards the minus end. Interactions between neck and motor core residues, observed in the head that moves with the stalk, are disrupted in the other head, permitting rotation of the stalk/neck. The rotation could represent a force-producing stroke that directs the motor to the minus end. PMID:14532111

  6. Dislocation model of nucleation and development of slip bands and their effect on service life of structural materials subject to cyclic loading

    SciTech Connect

    Shetulov, D. I.; Andreev, V. V. Myasnikov, A. M.

    2015-12-15

    Most of the destructions of machine parts are of fatigue character. Under cyclic loading, the surface layer, in which hardening–softening processes rapidly occur, is formed almost at once after its beginning. The interaction of plastic-deformation traces with each other and with other structural elements, such as grains, results in the formation of a characteristic microstructure of the machine-part surface subject to cyclic loadings. The character of accumulation of slip bands and their shape (narrow, wide, twisting, and broken) depends on the conditions under which (under what factors) the cyclic loading occurs. The fatigue-resistance index expressed in terms of the slope of left portion of the fatigue curve linearized in logarithmic coordinates also depends on the set of relevant factors. The dependence of the surface damageability on the fatigue resistance index makes it possible to implement the method of predicting the fatigue curve by the description of the factors acting on a detail or construction. The position of the inflection point on the curve in the highcycle fatigue region (the endurance limit and the number of loading cycles, the ordinate and abscissa of the inflection point on the fatigue curve, respectively) also depends on the set of relevant factors. In combination with the previously obtained value of the slope of the left portion of the curve in the high-cycle fatigue region, this makes it possible to construct an a priori fatigue curve, thus reducing the scope of required fatigue tests and, hence, high expenses because of their long duration and high cost. The scope of tests upon using the developed method of prediction may be reduced to a minimum of one or two samples at the predicted level of the endurance limit.

  7. Dislocation model of nucleation and development of slip bands and their effect on service life of structural materials subject to cyclic loading

    NASA Astrophysics Data System (ADS)

    Shetulov, D. I.; Andreev, V. V.; Myasnikov, A. M.

    2015-12-01

    Most of the destructions of machine parts are of fatigue character. Under cyclic loading, the surface layer, in which hardening-softening processes rapidly occur, is formed almost at once after its beginning. The interaction of plastic-deformation traces with each other and with other structural elements, such as grains, results in the formation of a characteristic microstructure of the machine-part surface subject to cyclic loadings. The character of accumulation of slip bands and their shape (narrow, wide, twisting, and broken) depends on the conditions under which (under what factors) the cyclic loading occurs. The fatigue-resistance index expressed in terms of the slope of left portion of the fatigue curve linearized in logarithmic coordinates also depends on the set of relevant factors. The dependence of the surface damageability on the fatigue resistance index makes it possible to implement the method of predicting the fatigue curve by the description of the factors acting on a detail or construction. The position of the inflection point on the curve in the highcycle fatigue region (the endurance limit and the number of loading cycles, the ordinate and abscissa of the inflection point on the fatigue curve, respectively) also depends on the set of relevant factors. In combination with the previously obtained value of the slope of the left portion of the curve in the high-cycle fatigue region, this makes it possible to construct an a priori fatigue curve, thus reducing the scope of required fatigue tests and, hence, high expenses because of their long duration and high cost. The scope of tests upon using the developed method of prediction may be reduced to a minimum of one or two samples at the predicted level of the endurance limit.

  8. Electromagnetic fields generated by constrained rotation of structural blocks in the Earth’s crust

    NASA Astrophysics Data System (ADS)

    Losseva, T. V.; Kuzmicheva, M. Y.; Spivak, A. A.

    2009-12-01

    Specific features of low frequency electromagnetic impulses in the subsurface Earth’s crust with a low moisture content are defined by the tectonic activity of the region and its structure as well as the stressed-strained state. Electromagnetic effects related to seismic and deformation processes in rocks are very diverse and their physical nature is different. The electric polarization of rocks deserves special attention, since this mechanism is implied in an explosive loading of rocks or relaxation processes in any hierarchic block geophysical medium [1]. The amplitudes of electromagnetic pulses generated by electric currents in a relaxing block-structured stress-strained medium have been obtained by 3D numerical modeling. The source of currents is formed by electric polarization of solids filled inter-block gaps on the active face of a block which, in turn, rotates constrainedly under relaxation. The electric current impulse is defined by the shape of the seismic impulse of the block under relaxation. The block is embedded in the crust. The full system of Maxwell equations in a conductive medium has been solved. The numerical method used has been developed to describe properly the geometry of strain as well as impressed current and conductivity profiles at every time. The figure below presents the maximal amplitudes of electric fields Emax for different active block sizes L (curves 1, 2, 3) versus the relative distances from the source epicenter x/L. Here circles denote the experimental data obtained for the Kurai tectonic structure [1]. We see that the results of numerical simulations are in good agreement with the results of measurements. This proves the validity of our model for the estimation of electric effects in the low moisture rock medium. References: [1] S.P. Soloviev and A.A. Spivak, Doklady Earth Sciences, 2007, Vol. 417A, No. 9, pp. 1449-1453.

  9. Structure-Based Design and Synthesis of Potent Cyclic Peptides Inhibiting the YAP–TEAD Protein–Protein Interaction

    PubMed Central

    2014-01-01

    The YAP–TEAD protein–protein interaction (PPI) mediates the oncogenic function of YAP, and inhibitors of this PPI have potential usage in treatment of YAP-involved cancers. Here we report the design and synthesis of potent cyclic peptide inhibitors of the YAP–TEAD interaction. A truncation study of YAP interface 3 peptide identified YAP84–100 as a weak peptide inhibitor (IC50 = 37 μM), and an alanine scan revealed a beneficial mutation, D94A. Subsequent replacement of a native cation−π interaction with an optimized disulfide bridge for conformational constraint and synergistic effect between macrocyclization and modification at positions 91 and 93 greatly boosted inhibitory activity. Peptide 17 was identified with an IC50 of 25 nM, and the binding affinity (Kd = 15 nM) of this 17mer peptide to TEAD1 proved to be stronger than YAP50–171 (Kd = 40 nM). PMID:25221655

  10. Structure-Based Design and Synthesis of Potent Cyclic Peptides Inhibiting the YAP-TEAD Protein-Protein Interaction.

    PubMed

    Zhang, Zhisen; Lin, Zhaohu; Zhou, Zheng; Shen, Hong C; Yan, S Frank; Mayweg, Alexander V; Xu, Zhiheng; Qin, Ning; Wong, Jason C; Zhang, Zhenshan; Rong, Yiping; Fry, David C; Hu, Taishan

    2014-09-11

    The YAP-TEAD protein-protein interaction (PPI) mediates the oncogenic function of YAP, and inhibitors of this PPI have potential usage in treatment of YAP-involved cancers. Here we report the design and synthesis of potent cyclic peptide inhibitors of the YAP-TEAD interaction. A truncation study of YAP interface 3 peptide identified YAP(84-100) as a weak peptide inhibitor (IC50 = 37 μM), and an alanine scan revealed a beneficial mutation, D94A. Subsequent replacement of a native cation-π interaction with an optimized disulfide bridge for conformational constraint and synergistic effect between macrocyclization and modification at positions 91 and 93 greatly boosted inhibitory activity. Peptide 17 was identified with an IC50 of 25 nM, and the binding affinity (K d = 15 nM) of this 17mer peptide to TEAD1 proved to be stronger than YAP(50-171) (K d = 40 nM).

  11. Dynamic characterization, monitoring and control of rotating flexible beam-mass structures via piezo-embedded techniques

    NASA Technical Reports Server (NTRS)

    Lai, Steven H.-Y.

    1992-01-01

    A variational principle and a finite element discretization technique were used to derive the dynamic equations for a high speed rotating flexible beam-mass system embedded with piezo-electric materials. The dynamic equation thus obtained allows the development of finite element models which accommodate both the original structural element and the piezoelectric element. The solutions of finite element models provide system dynamics needed to design a sensing system. The characterization of gyroscopic effect and damping capacity of smart rotating devices are addressed. Several simulation examples are presented to validate the analytical solution.

  12. Rotational spectroscopy of pyridazine and its isotopologs from 235–360 GHz: Equilibrium structure and vibrational satellites

    SciTech Connect

    Esselman, Brian J.; Amberger, Brent K.; Shutter, Joshua D.; Daane, Mitchell A.; Woods, R. Claude; McMahon, Robert J.; Stanton, John F.

    2013-12-14

    The rotational spectrum of pyridazine (o-C{sub 4}H{sub 4}N{sub 2}), the ortho disubstituted nitrogen analog of benzene, has been measured and analyzed in the gas phase. For the ground vibrational state of the normal isotopolog, over 2000 individual rotational transitions have been identified between 238 and 360 GHz and have been fit to 13 parameters of a 6th-order centrifugal distortion Hamiltonian. All transitions in this frequency region can now be predicted from this model to near experimental accuracy, i.e., well enough for the purpose of any future radio-astronomical search for this species. Three isotopologs, [3-{sup 13}C]-C{sub 4}H{sub 4}N{sub 2}, [4-{sup 13}C]-C{sub 4}H{sub 4}N{sub 2}, and [1-{sup 15}N]-C{sub 4}H{sub 4}N{sub 2}, have been detected in natural abundance, and several hundred lines have been measured for each of these species and fit to 6th-order Hamiltonians. Ten additional isotopologs were synthesized with enhanced deuterium substitution and analyzed to allow for a complete structure determination. The equilibrium structure (R{sub e}) of pyridazine was obtained by correcting the experimental rotational constants for the effects of vibration-rotation coupling using interaction constants predicted from CCSD(T) calculations with an ANO0 basis set and further correcting for the effect of electron mass. The final R{sub e} structural parameters are determined with excellent accuracy, as evidenced by their ability to predict 28 independent moments of inertia (I{sub a} and I{sub b} for 14 isotopologs) very well from 9 structural parameters. The rotational spectra of the six lowest-energy fundamental vibrational satellites of the main isotopolog have been detected. The rotational spectra of the five lowest-energy vibrational satellites have been assigned and fit to yield accurate rotational and distortion constants, while the fit and assignment for the sixth is less complete. The resultant vibration-rotation interaction (α) constants are found to

  13. Rotational spectroscopy of pyridazine and its isotopologs from 235-360 GHz: Equilibrium structure and vibrational satellites

    NASA Astrophysics Data System (ADS)

    Esselman, Brian J.; Amberger, Brent K.; Shutter, Joshua D.; Daane, Mitchell A.; Stanton, John F.; Woods, R. Claude; McMahon, Robert J.

    2013-12-01

    The rotational spectrum of pyridazine (o-C4H4N2), the ortho disubstituted nitrogen analog of benzene, has been measured and analyzed in the gas phase. For the ground vibrational state of the normal isotopolog, over 2000 individual rotational transitions have been identified between 238 and 360 GHz and have been fit to 13 parameters of a 6th-order centrifugal distortion Hamiltonian. All transitions in this frequency region can now be predicted from this model to near experimental accuracy, i.e., well enough for the purpose of any future radio-astronomical search for this species. Three isotopologs, [3-13C]-C4H4N2, [4-13C]-C4H4N2, and [1-15N]-C4H4N2, have been detected in natural abundance, and several hundred lines have been measured for each of these species and fit to 6th-order Hamiltonians. Ten additional isotopologs were synthesized with enhanced deuterium substitution and analyzed to allow for a complete structure determination. The equilibrium structure (Re) of pyridazine was obtained by correcting the experimental rotational constants for the effects of vibration-rotation coupling using interaction constants predicted from CCSD(T) calculations with an ANO0 basis set and further correcting for the effect of electron mass. The final Re structural parameters are determined with excellent accuracy, as evidenced by their ability to predict 28 independent moments of inertia (Ia and Ib for 14 isotopologs) very well from 9 structural parameters. The rotational spectra of the six lowest-energy fundamental vibrational satellites of the main isotopolog have been detected. The rotational spectra of the five lowest-energy vibrational satellites have been assigned and fit to yield accurate rotational and distortion constants, while the fit and assignment for the sixth is less complete. The resultant vibration-rotation interaction (α) constants are found to be in excellent agreement with ones predicted from coupled-cluster calculations, which proved to be the key to

  14. Aromatic interactions and rotational strengths within protein environment: An electronic structural study on β-lactamases from class A

    NASA Astrophysics Data System (ADS)

    Christov, Christo; Karabencheva, Tatyana; Lodola, Alessio

    2008-04-01

    β-Lactamases are important enzymes, responsible for bacterial resistance against β-lactam antibiotics. The enzymes from class A are the most common and the most intensively studied. Here we present our electronic structural study on the relationships between electrostatic interactions and chiroptical properties of three enzymes from class A in the following directions: (i) an integrated influence of environment and ionization state on the rotational strengths mechanisms of tyrosine chromophore in TEM-1 β-lactamase; (ii) an effect of electrostatic environment on the mechanisms of aromatic rotational strengths in β-lactamases from Streptomyces albus and Staphylococcus aureus.

  15. Investigating cyclic nucleotide and cyclic dinucleotide binding to HCN channels by surface plasmon resonance.

    PubMed

    Hayoz, Sebastien; Tiwari, Purushottam B; Piszczek, Grzegorz; Üren, Aykut; Brelidze, Tinatin I

    2017-01-01

    Hyperpolarization-activated cyclic nucleotide-modulated (HCN) channels control cardiac and neuronal rhythmicity. HCN channels contain cyclic nucleotide-binding domain (CNBD) in their C-terminal region linked to the pore-forming transmembrane segment with a C-linker. The C-linker couples the conformational changes caused by the direct binding of cyclic nucleotides to the HCN pore opening. Recently, cyclic dinucleotides were shown to antagonize the effect of cyclic nucleotides in HCN4 but not in HCN2 channels. Based on the structural analysis and mutational studies it has been proposed that cyclic dinucleotides affect HCN4 channels by binding to the C-linker pocket (CLP). Here, we first show that surface plasmon resonance (SPR) can be used to accurately measure cyclic nucleotide binding affinity to the C-linker/CNBD of HCN2 and HCN4 channels. We then used SPR to investigate cyclic dinucleotide binding in HCN channels. To our surprise, we detected no binding of cyclic dinucleotides to the isolated monomeric C-linker/CNBDs of HCN4 channels with SPR. The binding of cyclic dinucleotides was further examined with isothermal calorimetry (ITC), which indicated no binding of cyclic dinucleotides to both monomeric and tetrameric C-linker/CNBDs of HCN4 channels. Taken together, our results suggest that interaction of the C-linker/CNBD with other parts of the channel is necessary for cyclic-dinucleotide binding in HCN4 channels.

  16. Identification of dominant flow structures in rapidly rotating convection of liquid metals using Dynamic Mode Decomposition

    NASA Astrophysics Data System (ADS)

    Horn, Susanne; Aurnou, Jonathan M.; Schmid, Peter J.

    2016-11-01

    We will present results from direct numerical simulations of rapidly rotating convection in a fluid with Pr 0 . 025 in cylindrical containers and Ekman numbers as low as 5 ×10-6 . In this system, the Coriolis force is the source of two types of inertial modes, the so-called wall modes, that also exist at moderate Prandtl numbers, and cylinder-filling oscillatory modes, that are a unique feature of small Prandtl number convection. The obtained flow fields were analyzed using the Dynamic Mode Decomposition (DMD). This technique allows to extract and identify the structures that govern the dynamics of the system as well as their corresponding frequencies. We have investigated both the regime where the flow is purely oscillatory and the regime where wall modes and oscillatory modes co-exist. In the purely oscillatory regime, high and low frequency oscillatory modes characterize the flow. When both types of modes are present, the DMD reveals that the wall-attached modes dominate the flow dynamics. They precess with a relatively low frequency in retrograde direction. Nonetheless, also in this case, high frequency oscillations have a significant contribution.

  17. Structure of positive parity bands and observation of magnetic rotation in 108Ag

    NASA Astrophysics Data System (ADS)

    Sethi, Jasmine; Palit, R.

    2015-10-01

    The interplay of nuclear forces among the neutron particles (holes) and proton holes (particles) in the odd-odd nuclei gives rise to a variety of shapes and hence novel modes of excitations. The odd-odd nuclei in the A ~ 110 region have proton holes in the g9/2 orbital and the neutron particles in the h11/2 orbitals. A systematic study of shears mechanism in A ~ 110 region indicates the presence of magnetic rotation (MR) phenomenon in Ag and In isotopes. Therefore, the structure of doubly odd 108Ag nucleus was probed in two different reactions, i.e, 100Mo(11B, 4n)108Ag at 39 MeV and 94Zr(18O, p3n)108Ag at 72 MeV beam energies. The emitted γ-rays were detected using the Indian National Gamma Array (INGA) at TIFR, Mumbai. A significant number of new transitions and energy levels were identified. Lifetime measurements, using the Doppler shift attenuation method, have been carried out for a positive parity dipole band. Tilted Axis Cranking (TAC) calculations have been performed for two positive parity dipole bands.

  18. Structure and Rotational Dynamics of Isoamyl Acetate and Methyl Propionate Studied by Microwave Spectroscopy

    NASA Astrophysics Data System (ADS)

    Stahl, W.; Nguyen, H. V. L.; Sutikdja, L. W.; Jelisavac, D.; Mouhib, H.; Kleiner, I.

    2012-06-01

    The microwave spectra of a number of organic aliphatic esters have been recorded for the first time in the 3-26.5 GHz frequency range, using the molecular beam Fourier-transform microwave (MB-FTMW) spectrometer in Aachen, with an instrumental uncertainty of a few kHz for unblended lines. The combined use of ab initio quantum chemical calculations and spectral analysis allowed us to determine the spectroscopic parameters and potential barriers to internal rotation of the methyl groups for the lowest energy conformers. We will compare here the results from ab initio calculations and from two different hamiltonian methods (the XIAM and BELGI codes) for isoamyl acetate H3C-COO-(CH2)2-CH(CH3)2, an one-top internal rotor molecule with a C1 symmetry and for methyl propionate CH3CH2COOCH3 containing two inequivalent methyl tops (C3v), with different barrier heights. This study is part of a larger project which aims at determining the structures of the lowest energy conformers for a serie of organic esters and ketones which are of interest for flavour or perfume applications.

  19. Rotating spin and giant splitting: unoccupied surface electronic structure of Tl/Si(111).

    PubMed

    Stolwijk, Sebastian D; Schmidt, Anke B; Donath, Markus; Sakamoto, Kazuyuki; Krüger, Peter

    2013-10-25

    We present a combined experimental and theoretical study on the unoccupied surface electronic structure of the Tl/Si(111) surface. Spin- and angle-resolved inverse-photoemission measurements with sensitivity to both the in-plane and the out-of-plane polarization direction detect a spin-orbit-split surface state, which is well described by theoretical calculations. We demonstrate that the spin polarization vector rotates from the classical in-plane Rashba polarization direction around Γ[over ¯] to the direction perpendicular to the surface at the K[over ¯](K[over ¯]') points-a direct consequence of the symmetry of the 2D hexagonal system. A giant splitting in energy of about 0.6 eV is observed and attributed to the strong localization of the unoccupied surface state close to the heavy Tl atoms. This leads to completely out-of-plane spin-polarized valleys in the vicinity of the Fermi level. As the valley polarization is oppositely oriented at the K[over ¯] and K[over ¯]' points, backscattering should be strongly suppressed in this system.

  20. Convective Structure and Tectonic Setting for Synchronously Rotating Super-Earth Exoplanets

    NASA Astrophysics Data System (ADS)

    van Summeren, J.; Conrad, C. P.; Gaidos, E.

    2010-12-01

    We investigated mantle convective structures and tectonic settings for synchronously rotating exoplanets on close-in orbits around their parent stars. Our study is motivated by the possibility that extreme variations in surface temperature affect these planets' interior dynamics and related surface expressions. Exoplanets on orbits ≤0.1 astronomical units are expected to be tidally-locked to their parent star and this can induce strong (>1000K) temperature differences between the planet's permanent day and night sides, in the absence of a significant atmosphere. To examine the influence of such extreme conditions on planetary mantle convection and tectonics, we performed a series of numerical simulations of an incompressible fluid at infinite Prandtl number with imposed asymmetric surface temperature conditions. Plate-like behavior is approximated in our models by applying a temperature-dependent viscous/pseudo-plastic rheology. To investigate a diversity of possible exoplanets, we studied a range of surface temperature contrasts, Rayleigh numbers, and internal heating rates. Our preliminary modeling results show that an imposed asymmetric surface temperature distribution promotes mantle-wide asymmetries in convective overturn. On the permanent night-side, a large-scale downwelling develops below an immobile thick crust. Towards the permanent day-side, the crust thins and this allows for greater lithospheric mobility. Such planet-wide variations in tectonic settings could be expressed in the planet's geology, habitability, volcanic activity, atmospheric outgassing, and climate, some of which have the potential to be astronomically discoverable in the future.

  1. Transverse structural trends along the Oregon convergent margin: Implications for Cascadia earthquake potential and crustal rotations

    SciTech Connect

    Goldfinger, C.; Kulm, L.D.; Yeats, R.S. ); Applegate, B.; MacKay, M.E.; Moore, G.F. )

    1992-02-01

    A remarkable set of west-northwest-trending left-lateral strike-slip faults intersects the Cascadia subduction zone. Three of these faults have been mapped off northern and central Oregon by using seismic reflection, SeaMARC-1A sidescan sonar, and SeaBeam bathymetry. These faults are highly oblique to the north-south structural grain of the active accretionary wedge. One of them has 6 km of horizontal slip; the average slip rate is 7-10 mm/yr. The faults cut the subducting Juan de Fuca plate, and can be traced into the North American plate. Folds that deform late Pleistocene and Holocene sediments on the upper continental slope and shelf strike north-northwest to west-northwest. Some of the west-northwest-trending folds are associated with the throughgoing strike-slip faults, whereas other northwest-trending folds are approximately normal to the plate convergence direction. Many of these folds are mapped across the shelf, and several active shelf synclines project toward Oregon's coastal bays, where marsh subsidence events are inferred to be the result of great subduction-zone earthquakes. These subsidence events may actually record the growth of local synclines, possibly as secondary effects of slip on the megathrusts. The authors postulate that shortening of the forearc region by clockwise tectonic rotation, associated with movement of the left-lateral faults and folding of the upper plate, may accommodate a significant amount of plate convergence.

  2. Comparison of Algorithms for Determination of Rotation Measure and Faraday Structure. I. 1100-1400 MHz

    NASA Astrophysics Data System (ADS)

    Sun, X. H.; Rudnick, L.; Akahori, Takuya; Anderson, C. S.; Bell, M. R.; Bray, J. D.; Farnes, J. S.; Ideguchi, S.; Kumazaki, K.; O'Brien, T.; O'Sullivan, S. P.; Scaife, A. M. M.; Stepanov, R.; Stil, J.; Takahashi, K.; van Weeren, R. J.; Wolleben, M.

    2015-02-01

    Faraday rotation measures (RMs) and more general Faraday structures are key parameters for studying cosmic magnetism and are also sensitive probes of faint ionized thermal gas. A definition of which derived quantities are required for various scientific studies is needed, as well as addressing the challenges in determining Faraday structures. A wide variety of algorithms has been proposed to reconstruct these structures. In preparation for the Polarization Sky Survey of the Universe's Magnetism (POSSUM) to be conducted with the Australian Square Kilometre Array Pathfinder and the ongoing Galactic Arecibo L-band Feeds Array Continuum Transit Survey (GALFACTS), we run a Faraday structure determination data challenge to benchmark the currently available algorithms, including Faraday synthesis (previously called RM synthesis in the literature), wavelet, compressive sampling, and QU-fitting. The input models include sources with one Faraday thin component, two Faraday thin components, and one Faraday thick component. The frequency set is similar to POSSUM/GALFACTS with a 300 MHz bandwidth from 1.1 to 1.4 GHz. We define three figures of merit motivated by the underlying science: (1) an average RM weighted by polarized intensity, R{{M}wtd}, (2) the separation Δφ of two Faraday components, and (3) the reduced chi-squared χ r2. Based on the current test data with a signal-to-noise ratio of about 32, we find the following. (1) When only one Faraday thin component is present, most methods perform as expected, with occasional failures where two components are incorrectly found. (2) For two Faraday thin components, QU-fitting routines perform the best, with errors close to the theoretical ones for R{{M}wtd} but with significantly higher errors for Δφ . All other methods, including standard Faraday synthesis, frequently identify only one component when Δφ is below or near the width of the Faraday point-spread function. (3) No methods as currently implemented work well for

  3. Comparison of algorithms for determination of rotation measure and Faraday structure. I. 1100–1400 MHz

    SciTech Connect

    Sun, X. H.; Akahori, Takuya; Anderson, C. S.; Farnes, J. S.; O’Sullivan, S. P.; Rudnick, L.; O’Brien, T.; Bell, M. R.; Bray, J. D.; Scaife, A. M. M.; Ideguchi, S.; Kumazaki, K.; Stepanov, R.; Stil, J.; Wolleben, M.; Takahashi, K.; Weeren, R. J. van E-mail: larry@umn.edu

    2015-02-01

    Faraday rotation measures (RMs) and more general Faraday structures are key parameters for studying cosmic magnetism and are also sensitive probes of faint ionized thermal gas. A definition of which derived quantities are required for various scientific studies is needed, as well as addressing the challenges in determining Faraday structures. A wide variety of algorithms has been proposed to reconstruct these structures. In preparation for the Polarization Sky Survey of the Universe's Magnetism (POSSUM) to be conducted with the Australian Square Kilometre Array Pathfinder and the ongoing Galactic Arecibo L-band Feeds Array Continuum Transit Survey (GALFACTS), we run a Faraday structure determination data challenge to benchmark the currently available algorithms, including Faraday synthesis (previously called RM synthesis in the literature), wavelet, compressive sampling, and QU-fitting. The input models include sources with one Faraday thin component, two Faraday thin components, and one Faraday thick component. The frequency set is similar to POSSUM/GALFACTS with a 300 MHz bandwidth from 1.1 to 1.4 GHz. We define three figures of merit motivated by the underlying science: (1) an average RM weighted by polarized intensity, RM{sub wtd}, (2) the separation Δϕ of two Faraday components, and (3) the reduced chi-squared χ{sub r}{sup 2}. Based on the current test data with a signal-to-noise ratio of about 32, we find the following. (1) When only one Faraday thin component is present, most methods perform as expected, with occasional failures where two components are incorrectly found. (2) For two Faraday thin components, QU-fitting routines perform the best, with errors close to the theoretical ones for RM{sub wtd} but with significantly higher errors for Δϕ. All other methods, including standard Faraday synthesis, frequently identify only one component when Δϕ is below or near the width of the Faraday point-spread function. (3) No methods as currently implemented

  4. Structural studies of ion permeation and Ca2+ blockage of a bacterial channel mimicking the cyclic nucleotide-gated channel pore

    PubMed Central

    Derebe, Mehabaw G.; Zeng, Weizhong; Li, Yang; Alam, Amer; Jiang, Youxing

    2011-01-01

    Cyclic nucleotide-gated (CNG) channels play an essential role in the visual and olfactory sensory systems and are ubiquitous in eukaryotes. Details of their underlying ion selectivity properties are still not fully understood and are a matter of debate in the absence of high-resolution structures. To reveal the structural mechanism of ion selectivity in CNG channels, particularly their Ca2+ blockage property, we engineered a set of mimics of CNG channel pores for both structural and functional analysis. The mimics faithfully represent the CNG channels they are modeled after, permeate Na+ and K+ equally well, and exhibit the same Ca2+ blockage and permeation properties. Their high-resolution structures reveal a hitherto unseen selectivity filter architecture comprising three contiguous ion binding sites in which Na+ and K+ bind with different ion-ligand geometries. Our structural analysis reveals that the conserved acidic residue in the filter is essential for Ca2+ binding but not through direct ion chelation as in the currently accepted view. Furthermore, structural insight from our CNG mimics allows us to pinpoint equivalent interactions in CNG channels through structure-based mutagenesis that have previously not been predicted using NaK or K+ channel models. PMID:21187429

  5. The Role of the Local Conformation of a Cyclically Constrained β-AMINO Acid in the Secondary Structures of a Mixed α/β Diastereomer Pair

    NASA Astrophysics Data System (ADS)

    Blodgett, Karl N.; Zwier, Timothy S.

    2017-06-01

    Synthetic foldamers are non-natural polymers designed to fold into unique secondary structures that either mimic nature's preferred secondary structures, or expand their possibilities. Among the most studied synthetic foldamers are β-peptides, which lengthen the distance between amide groups from the single substituted carbon spacer in α-peptides by one (β) additional carbon. Cyclically constrained β-amino acids can impart rigidity to the secondary structure of oligomers by locking in a particular conformation. The β-residue cis-2-aminocyclohexanecarboxylic acid (cis-ACHC) is one such amino acid which has been shown to drive vastly different secondary structures as a function of the local conformation of the cyclohexane ring. We present data on two diastereomers of the mixed α/β tri-peptide Ac-Ala-β_{ACHC}-Ala-NHBn which differ from one another by the chirality along the ACHC residue (SRSS vs. SSRS). The first oligomer is known to crystallize to a 9/11 mixed helix while the second forms no intramolecular hydrogen bonds in the crystal state. This talk will describe the conformation-specific IR and UV spectroscopy of the above two diastereomers under jet cooled conditions in the gas phase. Assignments based on comparison with calculations show the presence of incipient 9/11 mixed helices and competing structures containing more tightly folded hydrogen-bonded networks. The calculated global minimum structures are observed in each case, and in each case these folded structures are reminiscent of a β-turn.

  6. Analysis of the forearm rotational efficiency in extant hominoids: new insights into the functional implications of upper limb skeletal structure.

    PubMed

    Ibáñez-Gimeno, Pere; Galtés, Ignasi; Manyosa, Joan; Malgosa, Assumpció; Jordana, Xavier

    2014-11-01

    The greatly diversified locomotor behaviors in the Hominoidea impose different mechanical requirements in the upper limb of each species. As forearm rotation has a major role in locomotion, the skeletal structures involved in this movement may display differences among taxa that reflect functional adaptations. To test this, we use a biomechanical model that quantifies the rotatory capacity of pronator teres (rotational efficiency) from skeletal measurements. Using a large sample of hominoids, we aim to identify the morphological adaptations that confer differences in the mechanics of forearm motion and to assess the functional advantage of these adaptations. Forearm positions along the pronation-supination range where rotational efficiency is maximal depend on the orientation of the humeral medial epicondyle and differ among taxa. Our results indicate that these are related to locomotor mode. Knuckle-walkers exhibit a medial epicondyle more posteriorly directed, which, in elbow angles close to extension, causes rotational efficiency to be maximal in pronated positions of the forearm. Species with a significant amount of arboreal locomotion, such as vertical climbing, i.e., Pongo spp., Pan troglodytes and Gorilla gorilla, display more proximally oriented epicondyles, which, in elbow flexion, leads to maximum rotational efficiencies in supinated positions of the forearm. Hylobatidae, with the less posteriorly and proximally oriented epicondyle, show their maximum rotational efficiencies closer to the forearm neutral position throughout most of the flexion-extension range, which may be linked to brachiation in this taxon. In humans, the epicondylar orientation and thus the positions of the maximum rotational efficiencies fall between arboreal and terrestrial hominoids. This may be related to the enhanced manipulative skills of the upper limb. In conclusion, the current analysis indicates that the orientation of the humeral medial epicondyle is linked to the locomotor

  7. The research rotation: competency-based structured and novel approach to research training of internal medicine residents

    PubMed Central

    Kanna, Balavenkatesh; Deng, Changchun; Erickson, Savil N; Valerio, Jose A; Dimitrov, Vihren; Soni, Anita

    2006-01-01

    Background In the United States, the Accreditation Council of graduate medical education (ACGME) requires all accredited Internal medicine residency training programs to facilitate resident scholarly activities. However, clinical experience and medical education still remain the main focus of graduate medical education in many Internal Medicine (IM) residency-training programs. Left to design the structure, process and outcome evaluation of the ACGME research requirement, residency-training programs are faced with numerous barriers. Many residency programs report having been cited by the ACGME residency review committee in IM for lack of scholarly activity by residents. Methods We would like to share our experience at Lincoln Hospital, an affiliate of Weill Medical College Cornell University New York, in designing and implementing a successful structured research curriculum based on ACGME competencies taught during a dedicated "research rotation". Results Since the inception of the research rotation in 2004, participation of our residents among scholarly activities has substantially increased. Our residents increasingly believe and appreciate that research is an integral component of residency training and essential for practice of medicine. Conclusion Internal medicine residents' outlook in research can be significantly improved using a research curriculum offered through a structured and dedicated research rotation. This is exemplified by the improvement noted in resident satisfaction, their participation in scholarly activities and resident research outcomes since the inception of the research rotation in our internal medicine training program. PMID:17044924

  8. Integrating Structured Learning and Scholarly Activities into Clerkship Rotations: A Win-Win for Students and Preceptors.

    PubMed

    Miller, Stephannie; Fulton, Judith; Mostow, Eliot

    2014-05-01

    Objective: To merge scholarly activity into the curriculum developed for medical students electing a rotation in wound care and/or dermatology. Approach: The authors adapted the unique wound care curriculum developed for medical student rotators and residents to incorporate structured scholarly projects, opportunities for mentorship, and feedback for continued improvement. Results: Benefits have been observed to both students and to the clinic, as reflected by online survey results, increased productivity in the form of posters and manuscripts, and opportunities for professional networking. Discussion: Rotations and clerkships can be transformed from haphazard, bystander observational experiences to active participation that enhances comprehension and retention, while also providing benefits to preceptors. Innovation: Integration between research, education, and clinical activities in a structured way can provide opportunity for enhanced learning experiences and promote the concept of evidence-based practice. Conclusion: With observed benefits to students, researchers, and staff in this clinical setting, other clerkship rotation settings should consider an integrated and structured approach to learning, which includes scholarly activities. Further rigorous program evaluation is necessary to further quantify preliminary positive feedback regarding this approach.

  9. Effect of rotation on structure formation of degenerate anisotropic white dwarfs

    NASA Astrophysics Data System (ADS)

    Sharma, Prerana; Patidar, Archana; Jain, Shweta

    2017-09-01

    In the present work, the effect of rotation and finite Larmor radius (FLR) correction of ions on gravitational instability in the context of anisotropic white dwarf situation is investigated. The propagation dynamics of the various modes has been discussed using general dispersion relation which is obtained by quantum magnetohydrodynamic and Chew-Goldberger-Low (CGL) set of equations. The properties of dispersion relation are discussed for four different cases. The Alfven mode is modified with rotation and FLR correction while the gravitational mode remains unaffected by both the parameter for the case when rotation and wave vector both are parallel to magnetic field. Moreover, rotation (when longitudinal to magnetic field) becomes effective on gravitational mode in the perpendicular direction of propagation, as it modifies the condition of gravitational instability. The obtained analytical results are also discussed numerically. The implication of the present work is described for dense white dwarfs where the electrons are in a degenerate state with a strong magnetic field. The estimated value of Jeans length and Jeans mass are L_{J1} = 5.5 × 107 m and M_{J1} = 3.5 M_{⊙} respectively for rotating anisotropic plasma which corresponds to super Chandrashekhar white dwarfs while for non-rotating degenerate magnetized plasma, the Jeans length is L_{J1}' = 4.7 × 107 m and Jeans mass is M_{J1}' = 2.1 M_{⊙}. The presence of rotation effectively increases the critical mass of white dwarf.

  10. Advances in targeting cyclic nucleotide phosphodiesterases

    PubMed Central

    Maurice, Donald H.; Ke, Hengming; Ahmad, Faiyaz; Wang, Yousheng; Chung, Jay; Manganiello, Vincent C.

    2014-01-01

    Cyclic nucleotide phosphodiesterases (PDEs) catalyse the hydrolysis of cyclic AMP and cyclic GMP, thereby regulating the intracellular concentrations of these cyclic nucleotides, their signalling pathways and, consequently, myriad biological responses in health and disease. Currently, a small number of PDE inhibitors are used clinically for treating the pathophysiological dysregulation of cyclic nucleotide signalling in several disorders, including erectile dysfunction, pulmonary hypertension, acute refractory cardiac failure, intermittent claudication and chronic obstructive pulmonary disease. However, pharmaceutical interest in PDEs has been reignited by the increasing understanding of the roles of individual PDEs in regulating the subcellular compartmentalization of specific cyclic nucleotide signalling pathways, by the structure-based design of novel specific inhibitors and by the development of more sophisticated strategies to target individual PDE variants. PMID:24687066

  11. Recognizing magnetic structures by present and future radio telescopes with Faraday rotation measure synthesis

    NASA Astrophysics Data System (ADS)

    Beck, R.; Frick, P.; Stepanov, R.; Sokoloff, D.

    2012-07-01

    Context. Modern radio telescopes allow us to record a large number of spectral channels. The application of a Fourier transform to spectropolarimetric data in radio continuum, Faraday rotation measure (RM) synthesis, yields the “Faraday spectrum”, which hosts valuable information about the magneto-ionic medium along the line of sight. Aims: We investigate whether the method of wavelet-based RM synthesis can help us to identify structures of regular and turbulent magnetic fields in extended magnetized objects, such as galaxies and galaxy clusters. Methods: The analysis of spectropolarimetric radio observations of multi-scale targets calls for a corresponding mathematical technique. Wavelets allow us to reformulate the RM synthesis method in a scale-dependent way and to visualize the data as a function of Faraday depth and scale. Results: We present observational tests to recognize magnetic field structures. A region with a regular magnetic field generates a broad “disk” in Faraday space, with two “horns” when the distribution of cosmic-ray electrons is broader than that of the thermal electrons. Each field reversal generates one asymmetric “horn” on top of the “disk”. A region with a turbulent field can be recognized as a “Faraday forest” of many components. These tests are applied to the spectral ranges of various synthesis radio telescopes. We argue that the ratio of maximum to minimum wavelengths determines the range of scales that can be identified in Faraday space. Conclusions: A reliable recognition of magnetic field structures in spiral galaxies or galaxy clusters requires the analysis of data cubes in position-position-Faraday depth space (“PPF cubes”), observed over a wide and continuous frequency range, allowing the recognition of a wide range of scales as well as high resolution in Faraday space. The planned Square Kilometre Array (SKA) will fulfill this condition and will be close to representing a perfect

  12. Dual-axis 360° rotation specimen holder for analysis of three-dimensional magnetic structures.

    PubMed

    Tsuneta, Ruriko; Kashima, Hideo; Iwane, Tomohiro; Harada, Ken; Koguchi, Masanari

    2014-12-01

    A dual-axis 360° rotation specimen holder was developed for use in reconstructing the three-dimensional (3D) distribution of a magnetic field using a combination of electron holography and tomography. Pillar-shaped specimens are used to obtain accurate reconstruction without a missing angle. The holder's rotation rod can be turned >360°; the pillar is set ±45° to the azimuth for both x- and y-axis rotation. Two rotation series of holograms in individual axes are recorded for vector field tomography. The two vector components of the magnetic field are reconstructed directly from the two series of holograms, and the remaining component is calculated using Maxwell's equation, div B = 0. As a result, all 3D magnetic fields are reconstructed.

  13. Cyclic metabolites: chemical and biological considerations.

    PubMed

    Erve, John C L

    2008-02-01

    Metabolism of xenobiotics can sometimes generate cyclic metabolites. Such metabolites are usually the result of intramolecular reactions occurring within a primary or secondary metabolite and this chemistry may lead to unexpected structures. Intramolecular chemistry is often driven by nucleophilic groups reacting with electrophilic atoms, often carbon, although radical processes also occur. Conjugation of xenobiotics or their metabolites with endogenous thiols, such as glutathione or cysteine, introduce a reactive amino group that can lead to the formation of cyclic structures. Less common than chemically driven cyclizations are enzymatically mediated ring-closures, although this may reflect our incomplete recognition of enzymatic involvement in this step of cyclic metabolite formation. While some cyclic metabolites are biologically inactive, others are biologically active. Thus, a cyclic metabolite may display desirable pharmacology, or, contribute to toxicology. When a cyclic metabolite is identified, it is important to consider the possibility that it is an artifact, i.e. metabonate, that was formed during processing of the sample, for example, through degradation or by chemical reactions with other components present in the matrix. From a medicinal chemistry perspective, a cyclic metabolite with a different chemical scaffold from the parent structure may lead to a new series of structurally novel, biologically active molecules with the same, or different, pharmacology from the parent. This review will cover a selection of cyclic metabolites from a mechanistic point of view, and when possible, discuss their biological relevance.

  14. Crystal structure of release factor RF3 trapped in the GTP state on a rotated conformation of the ribosome

    SciTech Connect

    Zhou, Jie; Lancaster, Laura; Trakhanov, Sergei; Noller, Harry F.

    2012-03-26

    The class II release factor RF3 is a GTPase related to elongation factor EF-G, which catalyzes release of class I release factors RF1 and RF2 from the ribosome after termination of protein synthesis. The 3.3 {angstrom} crystal structure of the RF3 {center_dot} GDPNP {center_dot} ribosome complex provides a high-resolution description of interactions and structural rearrangements that occur when binding of this translational GTPase induces large-scale rotational movements in the ribosome. RF3 induces a 7{sup o} rotation of the body and 14{sup o} rotation of the head of the 30S ribosomal subunit, and itself undergoes inter- and intradomain conformational rearrangements. We suggest that ordering of critical elements of switch loop I and the P loop, which help to form the GTPase catalytic site, are caused by interactions between the G domain of RF3 and the sarcin-ricin loop of 23S rRNA. The rotational movements in the ribosome induced by RF3, and its distinctly different binding orientation to the sarcin-ricin loop of 23S rRNA, raise interesting implications for the mechanism of action of EF-G in translocation.

  15. Three dimensional inner core anisotropy, lowermost mantle structure, and inner core rotation

    NASA Astrophysics Data System (ADS)

    Sun, Xinlei

    Three-dimensional anisotropy of Earth's inner core and the lowermost mantle structures are studied from PKP waves. Using a unique data set of PKP travel times at near antipodal distances, I examine the whole inner core anisotropy and the effect from lowermost mantle heterogeneities. The results show AB-DF residuals for polar paths are consistently larger than those of equatorial paths, and are mainly from DF residuals, thus confirmed AB-DF residuals are from inner core anisotropy. Assuming a uniform cylindrical anisotropy model, the average inner core anisotropy amplitude is ˜2.5%. The equatorial PKP differential travel times, however, can be caused by the lowermost mantle structure. Compressional waves that sample the lowermost mantle west of Central America show a rapid change in travel times of up to 4 s over a distance of 300 km and a change in waveforms. The PKP differential travel times correlate remarkably well with predictions from S-wave tomography. Our modeling suggests a sharp transition in the lowermost mantle from a broad slow region to a broad fast region with a narrow zone of slowest anomaly next to the boundary beneath the Cocos and the Caribbean Plate. The structure may be the result of ponding of ancient subducted Farallon slabs situated near the edge of a thermal and chemical upwelling. Depth and longitudinal dependence of the inner core anisotropy are also investigated. I adopt a pseudo-bending ray tracing method in spherical coordinates [koketsu1998] for PKP DF rays, and use B-spline interpolation in the inversion. Our results show clearly hemispherical and depth dependence of the inner core anisotropy, and suggest a distinct inner inner core (IIC), which is about half radius of the inner core. Further examination of this issue from the corrected residuals at near antipodal distances and from the residual changes vs. distance at equatorial directions show very consistent results, indicating the distinct anisotropy in the IIC is robust. Finally

  16. Method and structure for skewed block-cyclic distribution of lower-dimensional data arrays in higher-dimensional processor grids

    SciTech Connect

    Chatterjee, Siddhartha; Gunnels, John A

    2011-11-08

    A method and structure of distributing elements of an array of data in a computer memory to a specific processor of a multi-dimensional mesh of parallel processors includes designating a distribution of elements of at least a portion of the array to be executed by specific processors in the multi-dimensional mesh of parallel processors. The pattern of the designating includes a cyclical repetitive pattern of the parallel processor mesh, as modified to have a skew in at least one dimension so that both a row of data in the array and a column of data in the array map to respective contiguous groupings of the processors such that a dimension of the contiguous groupings is greater than one.

  17. Structural and cyclic volta metric investigations on BIPBVOX solid electrolyte synthesized by ethylene glycol-citric acid sol-gel route

    NASA Astrophysics Data System (ADS)

    Naqvi, Faria K.; Beg, Saba; Al-Areqi, Niyazi A. S.

    2016-05-01

    Samples of BIPBVOX.x (Bi2V1-xPbxO5.5-x/2) in the composition range 0.05 ≤ x ≤ 0.20 were prepared by ethylene glycol- citric acid sol-gel synthesis route. Structural investigations were carried out by X-ray diffraction, DTA. The highly conducting γ'- phase was effectively stabilized at room temperature for compositions with x ≥ 0.17. Cyclic voltammetric measurements showed reversible redox reactions of vanadium and irreversible redox reaction of Bi3+ in the BIPBVOX system during the first cathodic and anodic sweep. However, a higher stability against the reduction of Bi3+ to metallic bismuth was seen for x=0.20.

  18. Structural and cyclic volta metric investigations on BIPBVOX solid electrolyte synthesized by ethylene glycol–citric acid sol–gel route

    SciTech Connect

    Naqvi, Faria K.; Beg, Saba; Al-Areqi, Niyazi A. S.

    2016-05-06

    Samples of BIPBVOX.x (Bi{sub 2}V{sub 1–x}Pb{sub x}O{sub 5.5–x/2}) in the composition range 0.05 ≤ x ≤ 0.20 were prepared by ethylene glycol– citric acid sol–gel synthesis route. Structural investigations were carried out by X–ray diffraction, DTA. The highly conducting γ′– phase was effectively stabilized at room temperature for compositions with x ≥ 0.17. Cyclic voltammetric measurements showed reversible redox reactions of vanadium and irreversible redox reaction of Bi{sup 3+} in the BIPBVOX system during the first cathodic and anodic sweep. However, a higher stability against the reduction of Bi{sup 3+} to metallic bismuth was seen for x=0.20.

  19. Novel biodegradable aliphatic poly(butylene succinate-co-cyclic carbonate)s with functional carbonate building blocks. 1. Chemical synthesis and their structural and physical characterization.

    PubMed

    Yang, Jing; Hao, Qinghui; Liu, Xiaoyun; Ba, Chaoyi; Cao, Amin

    2004-01-01

    This study presents chemical synthesis, structural, and physical characterization of novel biodegradable aliphatic poly(butylene succinate-co-cyclic carbonate)s P(BS-co-CC) bearing functional carbonate building blocks. First, five kinds of six-membered cyclic carbonate monomers, namely, trimethylene carbonate (TMC), 1-methyl-1,3-trimethylene carbonate (MTMC), 2,2-dimethyl-1,3-trimethylene carbonate (DMTMC), 5-benzyloxytrimethylene carbonate (BTMC), and 5-ethyl-5-benzyloxymethyl trimethylene carbonate (EBTMC), were well prepared from ethyl chloroformate and corresponding diols at 0 degrees C in THF solution with our modified synthetic strategies. Then, a series of new P(BS-co-CC)s were synthesized at 210 degrees C through a simple combination of poly-condensation and ring-opening-polymerization (ROP) of hydroxyl capped PBS macromers and the prepared carbonate monomers, and titanium tetra-isopropoxide Ti(i-OPr)4 was used as a more suitable catalyst of 5 candidate catalysts which could concurrently catalyze poly-condensation and ROP. By means of NMR, GPC, FTIR, and thermal analytical instruments, macromolecular structures and physical properties have been characterized for these aliphatic poly(ester carbonate)s. The experimental results indicated that novel biodegradable P(BS-co-CC)s were successfully synthesized with number average molecular weight Mn ranging from 24.3 to 99.6 KDa and various CC molar contents without any detectable decarboxylation and that the more bulky side group was attached to a cyclic carbonate monomer, the lower reactivity for its copolymerization would be observed. The occurrences of 13C NMR signal splitting of succinyl carbonyl attributed to the BS building blocks could be proposed due to the randomized sequences of BS and CC building blocks. FTIR characterization indicated two distinct absorption bands at 1716 and 1733 approximately 1735 cm(-1), respectively, stemming from carbonyl stretching modes for corresponding BS and CC units. With

  20. Effects of single d-amino acid substitutions on disruption of β-sheet structure and hydrophobicity in cyclic 14-residue antimicrobial peptide analogs related to gramicidin S

    PubMed Central

    Lee, D.L.; Powers, J.-P.S.; Pflegerl, K.; Vasil, M.L.; Hancock, R.E.W.; Hodges, R.S.

    2005-01-01

    Gramicidin S (GS) is a 10-residue cyclic β-sheet peptide with lytic activity against the membranes of both microbial and human cells, i.e. it possesses little to no biologic specificity for either cell type. Structure–activity studies of de novo-designed 14-residue cyclic peptides based on GS have previously shown that higher specificity against microbial membranes, i.e. a high therapeutic index (TI), can be achieved by the replacement of a single l-amino acid with its corresponding d-enantiomer [Kondejewski, L.H. et al. (1999) J. Biol. Chem. 274, 13181]. The diastereomer with a d-Lys substituted at position 4 caused the greatest improvement in specificity vs. other l to d substitutions within the cyclic 14-residue peptide GS14, through a combination of decreased peptide amphipathicity and disrupted β-sheet structure in aqueous conditions [McInnes, C. et al. (2000) J. Biol. Chem. 275, 14287]. Based on this information, we have created a series of peptide diastereomers substituted only at position 4 by a d- or l-amino acid (Leu, Phe, Tyr, Asn, Lys, and achiral Gly). The amino acids chosen in this study represent a range of hydrophobicities/hydrophilicities as a subset of the 20 naturally occurring amino acids. While the d- and l-substitutions of Leu, Phe, and Tyr all resulted in strong hemolytic activity, the substitutions of hydrophilic d-amino acids d-Lys and d-Asn in GS14 at position 4 resulted in weaker hemolytic activity than in the l-diastereomers, which demonstrated strong hemolysis. All of the l-substitutions also resulted in poor antimicrobial activity and an extremely low TI, while the antimicrobial activity of the d-substituted peptides tended to improve based on the hydrophilicity of the residue. d-Lys was the most polar and most efficacious substitution, resulting in the highest TI. Interestingly, the hydrophobic d-amino acid substitutions had superior antimicrobial activity vs. the l-enantiomers although substitution of a hydrophobic d-amino acid

  1. Gels based on cyclic polymers.

    PubMed

    Zhang, Ke; Lackey, Melissa A; Cui, Jun; Tew, Gregory N

    2011-03-23

    Cyclic poly(5-hydroxy-1-cyclooctene) (PACOE) was synthesized by ring-expansion metathesis polymerization (REMP), and thiol-ene chemistry was used to cross-link the internal double bonds in the PACOE backbone. This created a novel network material (gels formed from cyclic polymers) with unique structural units, where the cyclic PACOE main chains, which serve as secondary topological cross-linkages, were connected by primary intermolecular chemical cross-linkages. The resulting properties were notably different from those of traditional chemically cross-linked linear PACOE gels, whose gel fraction (GF) and modulus (G) increased while the swelling ratio (Q) decreased with increasing initial polymer concentration in the gel precursor solution (C(0)). For the gels formed from cyclic polymers, however, the GF, Q, and G all simultaneously increased as C(0) increased at the higher range. Furthermore, at the same preparation state (same C(0)), the swelling ability and the maximum strain at break of the gels formed from cyclic polymers were always greater than those of the gels formed from linear polymers, and these differences became more pronounced as C(0) increased.

  2. Plant Cyclic Nucleotide Signalling

    PubMed Central

    Martinez-Atienza, Juliana; Van Ingelgem, Carl; Roef, Luc

    2007-01-01

    The presence of the cyclic nucleotides 3′,5′-cyclic adenyl monophosphate (cAMP) and 3′,5′-cyclic guanyl monophosphate (cGMP) in plants is now generally accepted. In addition, cAMP and cGMP have been implicated in the regulation of important plant processes such as stomatal functioning, monovalent and divalent cation fluxes, chloroplast development, gibberellic acid signalling, pathogen response and gene transcription. However, very little is known regarding the components of cyclic nucleotide signalling in plants. In this addendum, the evidence for specific mechanisms of plant cyclic nucleotide signalling is evaluated and discussed. PMID:19704553

  3. Structural dynamics of a methionine γ-lyase for calicheamicin biosynthesis: Rotation of the conserved tyrosine stacking with pyridoxal phosphate.

    PubMed

    Cao, Hongnan; Tan, Kemin; Wang, Fengbin; Bigelow, Lance; Yennamalli, Ragothaman M; Jedrzejczak, Robert; Babnigg, Gyorgy; Bingman, Craig A; Joachimiak, Andrzej; Kharel, Madan K; Singh, Shanteri; Thorson, Jon S; Phillips, George N

    2016-05-01

    CalE6 from Micromonospora echinospora is a (pyridoxal 5' phosphate) PLP-dependent methionine γ-lyase involved in the biosynthesis of calicheamicins. We report the crystal structure of a CalE6 2-(N-morpholino)ethanesulfonic acid complex showing ligand-induced rotation of Tyr100, which stacks with PLP, resembling the corresponding tyrosine rotation of true catalytic intermediates of CalE6 homologs. Elastic network modeling and crystallographic ensemble refinement reveal mobility of the N-terminal loop, which involves both tetrameric assembly and PLP binding. Modeling and comparative structural analysis of PLP-dependent enzymes involved in Cys/Met metabolism shine light on the functional implications of the intrinsic dynamic properties of CalE6 in catalysis and holoenzyme maturation.

  4. Structural dynamics of a methionine γ-lyase for calicheamicin biosynthesis: Rotation of the conserved tyrosine stacking with pyridoxal phosphate

    PubMed Central

    Cao, Hongnan; Tan, Kemin; Wang, Fengbin; Bigelow, Lance; Yennamalli, Ragothaman M.; Jedrzejczak, Robert; Babnigg, Gyorgy; Bingman, Craig A.; Joachimiak, Andrzej; Kharel, Madan K.; Singh, Shanteri; Thorson, Jon S.; Phillips, George N.

    2016-01-01

    CalE6 from Micromonospora echinospora is a (pyridoxal 5′ phosphate) PLP-dependent methionine γ-lyase involved in the biosynthesis of calicheamicins. We report the crystal structure of a CalE6 2-(N-morpholino)ethanesulfonic acid complex showing ligand-induced rotation of Tyr100, which stacks with PLP, resembling the corresponding tyrosine rotation of true catalytic intermediates of CalE6 homologs. Elastic network modeling and crystallographic ensemble refinement reveal mobility of the N-terminal loop, which involves both tetrameric assembly and PLP binding. Modeling and comparative structural analysis of PLP-dependent enzymes involved in Cys/Met metabolism shine light on the functional implications of the intrinsic dynamic properties of CalE6 in catalysis and holoenzyme maturation. PMID:27191010

  5. The Effects of Differential Rotation on the Magnetic Structure of the Solar Corona: MHD Simulations

    NASA Technical Reports Server (NTRS)

    Lionello, Roberto; Riley, Pete; Linker, Jon A.; Mikic, Zoran

    2004-01-01

    Coronal holes are magnetically open regions from which the solar wind streams. Magnetic reconnection has been invoked to reconcile the apparently rigid rotation of coronal holes with the differential rotation of magnetic flux in the photosphere. This mechanism might also be relevant to the formation of the slow solar wind, the properties of which seem to indicate an origin from the opening of closed magnetic field lines. We have developed a global MHD model to study the effect of differential rotation on the coronal magnetic field. Starting from a magnetic flux distribution similar to that of Wang et al., which consists of a bipolar magnetic region added to a background dipole field, we applied differential rotation over a period of 5 solar rotations. The evolution of the magnetic field and of the boundaries of coronal holes are in substantial agreement with the findings of Wang et al.. We identified examples of interchange reconnection and other changes of topology of the magnetic field. Possible consequences for the origin of the slow solar wind are also discussed.

  6. Ultrasound Dimensions of the Rotator Cuff and Other Associated Structures in Korean Healthy Adults.

    PubMed

    Kim, Kyeongwon; Kim, Hong Geum; Song, Daeheon; Yoon, Jung Yoon; Chung, Myung Eun

    2016-09-01

    In evaluating patients complaining of shoulder pain, ultrasonography is an emerging imaging tool due to convenience, low cost, high sensitivity and specificity. However, normative values of ultrasound dimensions of the shoulder to be compared with pathologic findings in Korean adults are not provided yet. We evaluated the ultrasound dimensions of the rotator cuff, long head of biceps tendon, deltoid muscle and acromioclavicular joint in Korean healthy adults. Shoulder ultrasonography was performed on 200 shoulders from 100 healthy adults. The dimensions of the thickness of rotator cuff (supraspinatus, infraspinatus, subscapularis tendon), deltoid muscle, long head of biceps tendon, subacromial subdeltoid bursa, and acromioclavicular joint interval were measured in a standardized manner. Differences in measurements among sex, age, and dominant arms were compared. The thickness of rotator cuff tendons (supraspinatus, infraspinatus, subscapularis) and deltoid muscle were significantly different between men and women. The thickness of subacromial subdeltoid bursa was significantly different between men and women for non-dominant side. In rotator cuff tendon measurements, the differences between dominant and non-dominant shoulders were not significant, which means the asymptomatic contralateral shoulder can be used to estimate the normal reference values. When stratified by age divided by 10 years, the measurements of supraspinatus, subscapularis and deltoid thickness showed tendency of increase with the age. The acromioclavicular joint interval, on the other hand, revealed decreasing tendency. This report suggests normative values of ultrasound dimensions of healthy Korean population with varying age, and can be useful as reference values in evaluating shoulder pathology, especially in rotator cuff tendon pathology.

  7. Rapidly rotating neutron stars with a massive scalar field—structure and universal relations

    NASA Astrophysics Data System (ADS)

    Doneva, Daniela D.; Yazadjiev, Stoytcho S.

    2016-11-01

    We construct rapidly rotating neutron star models in scalar-tensor theories with a massive scalar field. The fact that the scalar field has nonzero mass leads to very interesting results since the allowed range of values of the coupling parameters is significantly broadened. Deviations from pure general relativity can be very large for values of the parameters that are in agreement with the observations. We found that the rapid rotation can magnify the differences several times compared to the static case. The universal relations between the normalized moment of inertia and quadrupole moment are also investigated both for the slowly and rapidly rotating cases. The results show that these relations are still EOS independent up to a large extend and the deviations from pure general relativity can be large. This places the massive scalar-tensor theories amongst the few alternative theories of gravity that can be tested via the universal I-Love-Q relations.

  8. Rotation of Guanine Amino Groups in G-Quadruplexes: A Probe for Local Structure and Ligand Binding.

    PubMed

    Adrian, Michael; Winnerdy, Fernaldo Richtia; Heddi, Brahim; Phan, Anh Tuân

    2017-08-22

    Nucleic acids are dynamic molecules whose functions may depend on their conformational fluctuations and local motions. In particular, amino groups are dynamic components of nucleic acids that participate in the formation of various secondary structures such as G-quadruplexes. Here, we present a cost-efficient NMR method to quantify the rotational dynamics of guanine amino groups in G-quadruplex nucleic acids. An isolated spectrum of amino protons from a specific tetrad-bound guanine can be extracted from the nuclear Overhauser effect spectroscopy spectrum based on the close proximity between the intra-residue imino and amino protons. We apply the method in different structural contexts of G-quadruplexes and their complexes. Our results highlight the role of stacking and hydrogen-bond interactions in restraining amino-group rotation. The measurement of the rotation rate of individual amino groups could give insight into the dynamic processes occurring at specific locations within G-quadruplex nucleic acids, providing valuable probes for local structure, dynamics, and ligand binding. Copyright © 2017 Biophysical Society. Published by Elsevier Inc. All rights reserved.

  9. Mechanics Model for Simulating RC Hinges under Reversed Cyclic Loading

    PubMed Central

    Shukri, Ahmad Azim; Visintin, Phillip; Oehlers, Deric J.; Jumaat, Mohd Zamin

    2016-01-01

    Describing the moment rotation (M/θ) behavior of reinforced concrete (RC) hinges is essential in predicting the behavior of RC structures under severe loadings, such as under cyclic earthquake motions and blast loading. The behavior of RC hinges is defined by localized slip or partial interaction (PI) behaviors in both the tension and compression region. In the tension region, slip between the reinforcement and the concrete defines crack spacing, crack opening and closing, and tension stiffening. While in the compression region, slip along concrete to concrete interfaces defines the formation and failure of concrete softening wedges. Being strain-based, commonly-applied analysis techniques, such as the moment curvature approach, cannot directly simulate these PI behaviors because they are localized and displacement based. Therefore, strain-based approaches must resort to empirical factors to define behaviors, such as tension stiffening and concrete softening hinge lengths. In this paper, a displacement-based segmental moment rotation approach, which directly simulates the partial interaction behaviors in both compression and tension, is developed for predicting the M/θ response of an RC beam hinge under cyclic loading. Significantly, in order to develop the segmental approach, a partial interaction model to predict the tension stiffening load slip relationship between the reinforcement and the concrete is developed. PMID:28773430

  10. Cross-reactive binding of cyclic peptides to an anti-TGFalpha antibody Fab fragment: an X-ray structural and thermodynamic analysis.

    PubMed

    Hahn, M; Winkler, D; Welfle, K; Misselwitz, R; Welfle, H; Wessner, H; Zahn, G; Scholz, C; Seifert, M; Harkins, R; Schneider-Mergener, J; Höhne, W

    2001-11-23

    The monoclonal antibody tAb2 binds the N-terminal sequence of transforming growth factor alpha, VVSHFND. With the help of combinatorial peptide libraries it is possible to find homologous peptides that bind tAb2 with an affinity similar to that of the epitope. The conformational flexibility of short peptides can be constrained by cyclization in order to improve their affinity to the antibody and their stability towards proteolysis. Two cyclic peptides which are cross-reactive binders for tAb2 were selected earlier using combinatorial peptide libraries. One is cyclized by an amide bond between the N-alpha group and the side-chain of the last residue (cyclo-SHFNEYE), and the other by a disulfide bridge (cyclo-CSHFNDYC). The complex structures of tAb2 with the linear epitope peptide VVSHFND and with cyclo-SHFNEYE were determined by X-ray diffraction. Both peptides show a similar conformation and binding pattern in the complex. The linear peptide SHFNEYE does not bind tAb2, but cyclo-SHFNEYE is stabilized in a loop conformation suitable for binding. Hence the cyclization counteracts the exchange of aspartate in the epitope sequence to glutamate. Isothermal titration calorimetry was used to characterize the binding energetics of tAb2 with the two cyclic peptides and the epitope peptide. The binding reactions are enthalpically driven with an unfavorable entropic contribution under all measured conditions. The association reactions are characterized by negative DeltaC(p) changes and by the uptake of one proton per binding site. A putative candidate for proton uptake during binding is the histidine residue in each of the peptides. Hydrogen bonds and the putative formation of an electrostatic pair between the protonated histidine and a carboxy group may contribute markedly to the favorable enthalpy of complex formation. Implications to cyclization of peptides for stabilization are discussed.

  11. Structure-activity relationships of cyclic lactam analogues of alpha-melanocyte-stimulating hormone (alpha-MSH) targeting the human melanocortin-3 receptor.

    PubMed

    Mayorov, Alexander V; Cai, Minying; Palmer, Erin S; Dedek, Matthew M; Cain, James P; Van Scoy, April R; Tan, Bahar; Vagner, Josef; Trivedi, Dev; Hruby, Victor J

    2008-01-24

    A variety of dicarboxylic acid linkers introduced between the alpha-amino group of Pro(6) and the -amino group of Lys(10) of the cyclic lactam alpha-melanocyte-stimulating hormone (alpha-MSH)-derived Pro(6)-D-Phe(7)/D-Nal(2')(7)-Arg(8)-Trp(9)-Lys(10)-NH2 pentapeptide template lead to nanomolar range and selective hMC3R agonists and antagonists. Replacement of the Pro(6) residue and the dicarboxylic acid linker with 2,3-pyrazine-dicarboxylic acid furnished a highly selective nanomolar range hMC3R partial agonist (analogue 12, c[CO-2,3-pyrazine-CO-D-Phe-Arg-Trp-Lys]-NH2, EC50 = 27 nM, 70% max cAMP) and an hMC3R antagonist (analogue 13, c[CO-2,3-pyrazine-CO-D-Nal(2')-Arg-Trp-Lys]-NH2, IC50 = 23 nM). Modeling experiments suggest that 2,3-pyrazinedicarboxylic acid stabilizes a beta-turn-like structure with the D-Phe/D-Nal(2') residues, which explains the high potency of the corresponding peptides. Placement of a Nle residue in position 6 produced a hMC3R/hMC5R antagonist (analogue 15, c[CO-(CH 2)2-CO-Nle-D-Nal(2')-Arg-Trp-Lys]-NH2, IC50 = 12 and 17 nM, respectively), similarly to the previously described cyclic gamma-melanocyte-stimulating hormone (gamma-MSH)-derived hMC3R/hMC5R antagonists. These newly developed melanotropins will serve as critical biochemical tools for elucidating the full spectrum of functions performed by the physiologically important melanocortin-3 receptor.

  12. Dual specificity and novel structural folding of yeast phosphodiesterase-1 for hydrolysis of second messengers cyclic adenosine and guanosine 3',5'-Monophosphate

    DOE PAGES

    Tian, Yuanyuan; Cui, Wenjun; Huang, Manna; ...

    2014-08-05

    Cyclic nucleotide phosphodiesterases (PDEs) decompose second messengers cAMP and cGMP that play critical roles in many physiological processes. PDE1 of Saccharomyces cerevisiae has been subcloned and expressed in Escherichia coli. Recombinant yPDE1 has a KM of 110 μM and a kcat of 16.9 s⁻¹ for cAMP and a KM of 105 μM and a kcat of 11.8 s₅⁻¹ for cGMP. Thus, the specificity constant (kcat/KMcAMP)/(kcat/KMcGMP) of 1.4 indicates a dual specificity of yPDE1 for hydrolysis of both cAMP and cGMP. The crystal structures of unliganded yPDE1 and its complex with GMP at 1.31 Å resolution reveal a new structural foldingmore » that is different from those of human PDEs but is partially similar to that of some other metalloenzymes such as metallo-β-lactamase. In spite of their different structures and divalent metals, yPDE1 and human PDEs may share a common mechanism for hydrolysis of cAMP and cGMP.« less

  13. Dual Specificity and Novel Structural Folding of Yeast Phosphodiesterase-1 for Hydrolysis of Second Messengers Cyclic Adenosine and Guanosine 3′,5′-Monophosphate

    PubMed Central

    2015-01-01

    Cyclic nucleotide phosphodiesterases (PDEs) decompose second messengers cAMP and cGMP that play critical roles in many physiological processes. PDE1 of Saccharomyces cerevisiae has been subcloned and expressed in Escherichia coli. Recombinant yPDE1 has a KM of 110 μM and a kcat of 16.9 s–1 for cAMP and a KM of 105 μM and a kcat of 11.8 s–1 for cGMP. Thus, the specificity constant (kcat/KMcAMP)/(kcat/KMcGMP) of 1.4 indicates a dual specificity of yPDE1 for hydrolysis of both cAMP and cGMP. The crystal structures of unliganded yPDE1 and its complex with GMP at 1.31 Å resolution reveal a new structural folding that is different from those of human PDEs but is partially similar to that of some other metalloenzymes such as metallo-β-lactamase. In spite of their different structures and divalent metals, yPDE1 and human PDEs may share a common mechanism for hydrolysis of cAMP and cGMP. PMID:25050706

  14. Crystal structure of cGMP-dependent protein kinase Iβ cyclic nucleotide-binding-B domain : Rp-cGMPS complex reveals an apo-like, inactive conformation.

    PubMed

    Campbell, James C; VanSchouwen, Bryan; Lorenz, Robin; Sankaran, Banumathi; Herberg, Friedrich W; Melacini, Giuseppe; Kim, Choel

    2017-01-01

    The R-diastereomer of phosphorothioate analogs of cGMP, Rp-cGMPS, is one of few known inhibitors of cGMP-dependent protein kinase I (PKG I); however, its mechanism of inhibition is currently not fully understood. Here, we determined the crystal structure of the PKG Iβ cyclic nucleotide-binding domain (PKG Iβ CNB-B), considered a 'gatekeeper' for cGMP activation, bound to Rp-cGMPS at 1.3 Å. Our structural and NMR data show that PKG Iβ CNB-B bound to Rp-cGMPS displays an apo-like structure with its helical domain in an open conformation. Comparison with the cAMP-dependent protein kinase regulatory subunit (PKA RIα) showed that this conformation resembles the catalytic subunit-bound inhibited state of PKA RIα more closely than the apo or Rp-cAMPS-bound conformations. These results suggest that Rp-cGMPS inhibits PKG I by stabilizing the inactive conformation of CNB-B. © 2016 Federation of European Biochemical Societies.

  15. Earle K. Plyler Prize for Molecular Spectroscopy & Dynamics Lecture: Broadband Rotational Spectroscopy for Chemical Kinetics, Molecular Structure, and Analytical Chemistry

    NASA Astrophysics Data System (ADS)

    Pate, Brooks

    2013-03-01

    Advances in high-speed digital electronics have enabled a new generation of molecular rotational spectroscopy techniques that provide instantaneous broadband spectral coverage. These techniques use a chirped excitation pulse to coherently excite the molecular sample over a spectral bandwidth of 10 GHz or larger through rapid passage. The subsequent time-domain emission is recorded using high-speed digitizers (up to 100 Gigasample/s) and the frequency domain spectrum is produced by fast Fourier transformation. The chirped-pulse Fourier transform (CP-FT) method has been implemented in the microwave frequency range (2-40 GHz) for studies of cold samples in pulsed jet sources and in the mm-wave/terahertz (THz) frequency range for studies of samples at room-temperature. The method has opened new applications for molecular rotational spectroscopy in the area of chemical kinetics where dynamic rotational spectroscopy is used to measure the rates of unimolecular isomerization reactions in highly excited molecules prepared by pulsed infrared laser excitation. In these applications, the isomerization rate is obtained from an analysis of the overall line shapes which are modified by chemical exchange leading to coalescence behavior similar to the effect in NMR spectroscopy. The sensitivity of the method and the ability to extend it to low frequency (2-8 GHz) have significantly increased the size range of molecules and molecular clusters for structure determination using isotopic substitution to build up the 3D molecular structures atom-by-atom. Application to the structure of water clusters with up to 15 water molecules will be presented. When coupled with advances in solid-state mm-wave/THz devices, this method provides a direct digital technique for analytical chemistry of room-temperature gases based on molecular rotational spectroscopy. These high-throughput methods can analyze complex sample mixtures with unmatched chemical selectivity and short analysis times. Work

  16. A method for finding candidate conformations for molecular replacement using relative rotation between domains of a known structure.

    PubMed

    Jeong, Jay I; Lattman, Eaton E; Chirikjian, Gregory S

    2006-04-01

    This paper presents a methodology to obtain candidate conformations of multidomain proteins for use in molecular replacement. For each separate domain, the orientational relationship between the template and the target structure is obtained using standard molecular replacement. The orientational relationships of the domains are then used to calculate the relative rotation between the domains in the target conformation by using pose-estimation techniques from the field of robotics and computer vision. With the angle of relative rotation between the domains as a cost function, iterative normal-mode analysis is used to drive the template structure to a candidate conformation that matches the X-ray crystallographic data obtained for the target conformation. The selection of the correct intra-protein domain orientations from among the many spurious maxima in the rotation function (including orientations obtained from domains in symmetry mates rather than within the same copy of the protein) presents a challenge. This problem is resolved by checking R factors of each domain, measuring the absolute value of relative rotation between domains, and evaluating the cost value after each candidate conformation is driven to convergence with iterative NMA. As a validation, the proposed method is applied to three test proteins: ribose-binding protein, lactoferrin and calcium ATPase. In each test case, the orientation and translation of the final candidate conformation in the unit cell are generated correctly from the suggested procedure. The results show that the proposed method can yield viable candidate conformations for use in molecular replacement and can reveal the structural details and pose of the target conformation in the crystallographic unit cell.

  17. Growth, yield, and structure of extended rotation Pinus resinosa stands in Minnesota, USA

    Treesearch

    Anthony W. D' Amato; Brian J. Palik; Christel C. Kern

    2010-01-01

    Extended rotations are increasingly used to meet ecological objectives on forestland; however, information about long-term growth and yield of these systems is lacking for most forests in North America. Additionally, long-term growth responses to repeated thinnings in older stands have received little attention. We addressed these needs by examining the growth and...

  18. Rotational structure of small 4He clusters seeded with HF, HCl, and HBr molecules.

    PubMed

    Ramilowski, Jordan A; Mikosz, Aleksandra A; Farrelly, David; Fajín, José Luis Cagide; Fernandez, Berta

    2007-12-13

    Diffusion Monte Carlo calculations are performed for ground and excited rotational states of HX(4He)N, complexes with Nrotational constants for HCl and HBr in a 4He nanodroplet will be smaller than that observed for HF, despite HF's having the largest (by far) gas-phase rotational constant of the three molecules. This suggests that the specifics of the solvation dynamics of a molecule in a 4He cluster are the result of a delicate interplay between the magnitude of the gas-phase rotational constant of the molecule and the anisotropic contributions to the atom-molecule potential energy.

  19. The Roles of the RIIβ Linker and N-terminal Cyclic Nucleotide-binding Domain in Determining the Unique Structures of the Type IIβ Protein Kinase A

    PubMed Central

    Blumenthal, Donald K.; Copps, Jeffrey; Smith-Nguyen, Eric V.; Zhang, Ping; Heller, William T.; Taylor, Susan S.

    2014-01-01

    Protein kinase A (PKA) is ubiquitously expressed and is responsible for regulating many important cellular functions in response to changes in intracellular cAMP concentrations. The PKA holoenzyme is a tetramer (R2:C2), with a regulatory subunit homodimer (R2) that binds and inhibits two catalytic (C) subunits; binding of cAMP to the regulatory subunit homodimer causes activation of the catalytic subunits. Four different R subunit isoforms exist in mammalian cells, and these confer different structural features, subcellular localization, and biochemical properties upon the PKA holoenzymes they form. The holoenzyme containing RIIβ is structurally unique in that the type IIβ holoenzyme is much more compact than the free RIIβ homodimer. We have used small angle x-ray scattering and small angle neutron scattering to study the solution structure and subunit organization of a holoenzyme containing an RIIβ C-terminal deletion mutant (RIIβ(1–280)), which is missing the C-terminal cAMP-binding domain to better understand the structural organization of the type IIβ holoenzyme and the RIIβ domains that contribute to stabilizing the holoenzyme conformation. Our results demonstrate that compaction of the type IIβ holoenzyme does not require the C-terminal cAMP-binding domain but rather involves large structural rearrangements within the linker and N-terminal cyclic nucleotide-binding domain of the RIIβ homodimer. The structural rearrangements are significantly greater than seen previously with RIIα and are likely to be important in mediating short range and long range interdomain and intersubunit interactions that uniquely regulate the activity of the type IIβ isoform of PKA. PMID:25112875

  20. Long-term monitoring of Jupiter's South Temperate domain: Oval BA and the cyclic development of structured sectors

    NASA Astrophysics Data System (ADS)

    Rogers, J.; Adamoli, G.; Hahn, G.; Jacquesson, M.; Vedovato, M.; Mettig, H.-J.

    2013-09-01

    The pattern of atmospheric phenomena in Jupiter's South Temperate domain, covering the years 2001-2012, is here deduced from amateur images. We summarise the long-term history of the major features, viz. a succession of structured cyclonic sectors of the South Temperate Belt (STB), one of which is coupled to the single large anticyclonic oval (oval BA). The other structured segments begin as small dark spots or streaks remote from oval BA, then expand, and eventually catch up and merge with the dark segment at BA, inducing intense disturbance in and around it. This cycle has been completed three times in 15 years, maintaining at least 2 structured sectors at all times. The major changes in drift rate of oval BA appear to be due to the impacts and subsequent shrinkage of the structured segments. From 2008 onwards, oval BA has been shrinking and shifting southwards.

  1. Structure and Evolution of Interstellar Gas in Flattened, Rotating Elliptical Galaxies

    NASA Astrophysics Data System (ADS)

    Brighenti, Fabrizio; Mathews, William G.

    1996-10-01

    We study the time-dependent evolution of interstellar gas in a family of elliptical galaxies having identical masses and central densities but various ellipticities and total angular momenta. Dark halos are assumed to be flattened in the same manner as the stars. Normal mass loss from evolving galactic stars is sufficient to account for the amount of hot interstellar gas observed. Gas ejected from stars shares the random motions of the stars and the bulk stellar velocity relative to the local interstellar medium; the ejected gas thermalizes to a temperature similar to the virial temperature of the stellar system. The random stellar motions and galactic rotation are found by solving Jeans's equations in cylindrical geometry. For a sequence of galaxies differing only in degree of flattening-E0, E2, and E4-we find that the X-ray images and luminosities are not very different. As the hot interstellar gas loses energy by radiation, it cools to the very center of these nonrotating galaxies regardless of flattening. The X-ray surface brightness is generally slightly steeper than the optical surface brightness of starlight. However, when a small but typical galactic rotation is introduced, the evolution of the interstellar medium is radically altered. The average X- ray surface brightness {SIGMA}_X_ is lower in the galactic center compared to nonrotating galaxies. This lower {SIGMA}_X_ can be achieved without invoking an ad hoc mass dropout from the hot gas. As the gas cools in rotating galaxies, it is deposited in a large disk comparable in size to the effective radius. Alter evolving for several gigayears, most of the new gas in the cooling flow is constrained by angular momentum conservation to arrive at the outer edge of the disk, Causing a local enhancement in the X-ray surface brightness. This results in flattened inner X-ray surface brightness contours that have peanut shapes when viewed nearly perpendicular to the axis of galactic rotation. As gas approaches the

  2. Ultrasound Dimensions of the Rotator Cuff and Other Associated Structures in Korean Healthy Adults

    PubMed Central

    2016-01-01

    In evaluating patients complaining of shoulder pain, ultrasonography is an emerging imaging tool due to convenience, low cost, high sensitivity and specificity. However, normative values of ultrasound dimensions of the shoulder to be compared with pathologic findings in Korean adults are not provided yet. We evaluated the ultrasound dimensions of the rotator cuff, long head of biceps tendon, deltoid muscle and acromioclavicular joint in Korean healthy adults. Shoulder ultrasonography was performed on 200 shoulders from 100 healthy adults. The dimensions of the thickness of rotator cuff (supraspinatus, infraspinatus, subscapularis tendon), deltoid muscle, long head of biceps tendon, subacromial subdeltoid bursa, and acromioclavicular joint interval were measured in a standardized manner. Differences in measurements among sex, age, and dominant arms were compared. The thickness of rotator cuff tendons (supraspinatus, infraspinatus, subscapularis) and deltoid muscle were significantly different between men and women. The thickness of subacromial subdeltoid bursa was significantly different between men and women for non-dominant side. In rotator cuff tendon measurements, the differences between dominant and non-dominant shoulders were not significant, which means the asymptomatic contralateral shoulder can be used to estimate the normal reference values. When stratified by age divided by 10 years, the measurements of supraspinatus, subscapularis and deltoid thickness showed tendency of increase with the age. The acromioclavicular joint interval, on the other hand, revealed decreasing tendency. This report suggests normative values of ultrasound dimensions of healthy Korean population with varying age, and can be useful as reference values in evaluating shoulder pathology, especially in rotator cuff tendon pathology. PMID:27510393

  3. Structure of the solution of the time-dependent Schrödinger equation, universal existence of the cyclic quantum evolution, and geometric phases

    NASA Astrophysics Data System (ADS)

    Wu, Lian-Ao

    1994-12-01

    It is shown that the cyclic evolution posed by Aharonov and Anandan [Phys. Rev. Lett. 58, 1593 (1987)] universally exists in any quantum system: cyclic evolution occurs for special initial wave functions, whatever the concrete form of the Hamiltonian. The above results are illustrated and some specific geometric phases are given.

  4. Ribosomally encoded cyclic peptide toxins from mushrooms.

    PubMed

    Walton, Jonathan D; Luo, Hong; Hallen-Adams, Heather

    2012-01-01

    The cyclic peptide toxins of poisonous Amanita mushrooms are chemically unique among known natural products. Furthermore, they differ from other fungal cyclic peptides in being synthesized on ribosomes instead of by nonribosomal peptide synthetases. Because of their novel structures and biogenic origins, elucidation of the biosynthetic pathway of the Amanita cyclic peptides presents both challenges and opportunities. In particular, a full understanding of the pathway should lead to the ability to direct synthesis of a large number of novel cyclic peptides based on the Amanita toxin scaffold by genetic engineering of the encoding genes. Here, we highlight some of the principal methods for working with the Amanita cyclic peptides and the known steps in their biosynthesis.

  5. Structural Basis of Differential Ligand Recognition by Two Classes of bis-(3-5)-cyclic Dimeric Guanosine Monophosphate-binding Riboswitches

    SciTech Connect

    K Smith; C Shanahan; E Moore; A Simon; S Strobel

    2011-12-31

    The bis-(3'-5')-cyclic dimeric guanosine monophosphate (c-di-GMP) signaling pathway regulates biofilm formation, virulence, and other processes in many bacterial species and is critical for their survival. Two classes of c-di-GMP-binding riboswitches have been discovered that bind this second messenger with high affinity and regulate diverse downstream genes, underscoring the importance of RNA receptors in this pathway. We have solved the structure of a c-di-GMP-II riboswitch, which reveals that the ligand is bound as part of a triplex formed with a pseudoknot. The structure also shows that the guanine bases of c-di-GMP are recognized through noncanonical pairings and that the phosphodiester backbone is not contacted by the RNA. Recognition is quite different from that observed in the c-di-GMP-I riboswitch, demonstrating that at least two independent solutions for RNA second messenger binding have evolved. We exploited these differences to design a c-di-GMP analog that selectively binds the c-di-GMP-II aptamer over the c-di-GMP-I RNA. There are several bacterial species that contain both types of riboswitches, and this approach holds promise as an important tool for targeting one riboswitch, and thus one gene, over another in a selective fashion.

  6. Structure of the Cyclic Nucleotide-Binding Homology Domain of the hERG Channel and Its Insight into Type 2 Long QT Syndrome

    PubMed Central

    Li, Yan; Ng, Hui Qi; Li, Qingxin; Kang, CongBao

    2016-01-01

    The human ether-à-go-go related gene (hERG) channel is crucial for the cardiac action potential by contributing to the fast delayed-rectifier potassium current. Mutations in the hERG channel result in type 2 long QT syndrome (LQT2). The hERG channel contains a cyclic nucleotide-binding homology domain (CNBHD) and this domain is required for the channel gating though molecular interactions with the eag domain. Here we present solution structure of the CNBHD of the hERG channel. The structural study reveals that the CNBHD adopts a similar fold to other KCNH channels. It is self-liganded and it contains a short β-strand that blocks the nucleotide-binding pocket in the β-roll. Folding of LQT2-related mutations in this domain was shown to be affected by point mutation. Mutations in this domain can cause protein aggregation in E. coli cells or induce conformational changes. One mutant-R752W showed obvious chemical shift perturbation compared with the wild-type, but it still binds to the eag domain. The helix region from the N-terminal cap domain of the hERG channel showed unspecific interactions with the CNBHD. PMID:27025590

  7. Molecular dynamics study-guided identification of cyclic amine structures as novel hydrophobic tail components of hPPARγ agonists.

    PubMed

    Tanaka, Yuta; Gamo, Kanae; Oyama, Takuji; Ohashi, Masao; Waki, Minoru; Matsuno, Kenji; Matsuura, Nobuyasu; Tokiwa, Hiroaki; Miyachi, Hiroyuki

    2014-08-15

    We previously reported that a α-benzylphenylpropanoic acid-type hPPARγ-selective agonist with a piperidine ring as the hydrophobic tail part (3) exhibited sub-micromolar-order hPPARγ agonistic activity. In order to enhance the activity, we planned to carry out structural development based on information obtained from the X-ray crystal structure of hPPARγ ligand binding domain (LBD) complexed with 3. However, the shape and/or nature of the binding pocket surrounding the piperidine ring of 3 could not be precisely delineated because the structure of the omega loop of the LBD was poorly defined. Therefore, we constructed and inserted a plausible omega loop by means of molecular dynamics simulation. We then used the reconstructed LBD structure to design new mono-, bi- and tricyclic amine-bearing compounds that might be expected to show greater binding affinity for the LBD. Here, we describe synthesis and evaluation of α-benzylphenylpropanoic acid derivatives 8. As expected, most of the newly synthesized compounds exhibited more potent hPPARγ agonistic activity and greater hPPARγ binding affinity than 3. Some of these compounds also showed comparable aqueous solubility to 3. Copyright © 2014 Elsevier Ltd. All rights reserved.

  8. Exocyclic push-pull conjugated compounds. Part 3. An experimental NMR and theoretical MO ab initio study of the structure, the electronic properties and barriers to rotation about the exocyclic partial double bond in 2- exo-methylene- and 2-cyanoimino-quinazolines and -benzodiazepines

    NASA Astrophysics Data System (ADS)

    Benassi, R.; Bertarini, C.; Hilfert, L.; Kempter, G.; Kleinpeter, E.; Spindler, J.; Taddei, F.; Thomas, S.

    2000-03-01

    The structure of a number of 2- exo-methylene substituted quinazolines and benzodiazepines, respectively, 1, 3a, b, 4( X=-CN, -COOEt ) and their 2-cyanoimino substituted analogues 2, 3c, d( X=-CN, -SO 2C 6H 4-Me (p) was completely assigned by the whole arsenal of 1D and 2D NMR spectroscopic methods. The E/ Z isomerism at the exo-cyclic double bond was determined by both NMR spectroscopy and confirmed by ab initio quantum chemical calculations; the Z isomer is the preferred one, its amount proved dependent on steric hindrance. Due to the push-pull effect in this part of the molecules the restricted rotation about the partial C 2,C 11 and C 2,N 11 double bonds, could also be studied and the barrier to rotation measured by dynamic NMR spectroscopy. The free energies of activation of this dynamic process proved very similar along the compounds studied but being dependent on the polarity of the solvent. Quantum chemical calculations at the ab initio level were employed to prove the stereochemistry at the exo-cyclic partial double bonds of 1- 4, to calculate the barriers to rotation but also to discuss in detail both the ground and the transition state of the latter dynamic process in order to better understand electronic, inter- and intramolecular effects on the barrier to rotation which could be determined experimentally. In the cyanoimino substituted compounds 2, 3c, d, the MO ab initio calculations evidence the isomer interconversion to be better described by the internal rotation process than by the lateral shift mechanism.

  9. Asymptotic structure of viscous incompressible flow around a rotating body, with nonvanishing flow field at infinity

    NASA Astrophysics Data System (ADS)

    Deuring, Paul; Kračmar, Stanislav; Nečasová, Šárka

    2017-02-01

    We consider weak ("Leray") solutions to the stationary Navier-Stokes system with Oseen and rotational terms, in an exterior domain. It is shown the velocity may be split into a constant times the first column of the fundamental solution of the Oseen system, plus a remainder term decaying pointwise near infinity at a rate which is higher than the decay rate of the Oseen tensor. This result improves the theory by Kyed (Q Appl Math 71:489-500, 2013).

  10. ROTATION OF WHITE-LIGHT CORONAL MASS EJECTION STRUCTURES AS INFERRED FROM LASCO CORONAGRAPH

    SciTech Connect

    Yurchyshyn, Vasyl; Abramenko, Valentyna; Tripathi, Durgesh

    2009-11-01

    Understanding the connection between the magnetic configurations of a coronal mass ejection (CME) and their counterpart in the interplanetary medium is very important in terms of space weather predictions. Our previous findings indicate that the orientation of a halo CME elongation may correspond to the orientation of the underlying flux rope. Here we further explore these preliminary results by comparing orientation angles of elongated LASCO CMEs, both full and partial halos, to the EUV Imaging Telescope post-eruption arcades (PEAs). By analyzing a sample of 100 events, we found that the overwhelming majority of CMEs are elongated in the direction of the axial field of PEAs. During their evolution, CMEs appear to rotate by about 10 deg. for most of the events (70%) with about 30 deg. - 50 deg. for some events, and the corresponding time profiles display regular and gradual changes. It seems that there is a slight preference for the CMEs to rotate toward the solar equator and heliospheric current sheet (59% of the cases). We suggest that the rotation of the ejecta may be due to the presence of a heliospheric magnetic field, and it could shed light on the problems related to connecting solar surface phenomena to their interplanetary counterparts.

  11. O-Toluic Acid Monomer and Monohydrate: Rotational Spectra, Structures, and Atmospheric Implications

    NASA Astrophysics Data System (ADS)

    Schnitzler, Elijah G.; Zenchyzen, Brandi L. M.; Jäger, Wolfgang

    2015-06-01

    Clusters of carboxylic acids with water, sulfuric acid, and other atmospheric species potentially increase the rate of new particle formation in the troposphere. Here, we present high-resolution pure rotational spectra of o-toluic acid and its complex with water in the range of 5-14 GHz, measured with a cavity-based molecular beam Fourier-transform microwave spectrometer. In both the monomer and the complex, the carboxylic acid functional group adopts a syn- conformation, with the acidic proton oriented away from the aromatic ring. In the complex, water participates in two hydrogen bonds, forming a six-membered intermolecular ring. Despite its large calculated c-dipole moment, no c-type transitions we