Analysis of the nonlinearity of Asian summer monsoon intraseasonal variability using spherical PDFs

NASA Astrophysics Data System (ADS)

Jajcay, Nikola; Hannachi, Abdel

2013-04-01

The Asian summer monsoon (ASM) is a high-dimensional and highly complex phenomenon affecting more than one fifth of the world population. The intraseasonal component of the ASM undergoes periods of active and break phases associated respectively with enhanced and reduced rainfall over the Indian subcontinent and surroundings. In this paper the nonlinear nature of the intraseasonal monsoon variability is investigated using the leading EOFs of ERA-40 sea level pressure reanalyses field over the ASM region. The probability density function is then computed in spherical coordinates using a Epaneshnikov kernel method. Three significant modes are identified. They represent respectively (i) East - West mode with above normal sea level pressure over East China sea and below normal pressure over Himalayas, (ii) mode with above normal sea level pressure over East China sea (without compensating centre of opposite sign as in (i)) and (iii) mode with below normal sea level pressure over East China sea (same as (ii) but with opposite sign). Relationship to large scale flow are also investigated and discussed.

S-Wave Normal Mode Propagation in Aluminum Cylinders

USGS Publications Warehouse

Lee, Myung W.; Waite, William F.

2010-01-01

Large amplitude waveform features have been identified in pulse-transmission shear-wave measurements through cylinders that are long relative to the acoustic wavelength. The arrival times and amplitudes of these features do not follow the predicted behavior of well-known bar waves, but instead they appear to propagate with group velocities that increase as the waveform feature's dominant frequency increases. To identify these anomalous features, the wave equation is solved in a cylindrical coordinate system using an infinitely long cylinder with a free surface boundary condition. The solution indicates that large amplitude normal-mode propagations exist. Using the high-frequency approximation of the Bessel function, an approximate dispersion relation is derived. The predicted amplitude and group velocities using the approximate dispersion relation qualitatively agree with measured values at high frequencies, but the exact dispersion relation should be used to analyze normal modes for full ranges of frequency of interest, particularly at lower frequencies.

78 FR 929 - Georgia Power Company; Notice of Application Tendered for Filing With the Commission and...

Federal Register 2010, 2011, 2012, 2013, 2014

2013-01-07

...,850-acre reservoir (Bartletts Ferry Reservoir or Lake Harding) at a normal water surface elevation of... operated in a peaking mode, and is coordinated with the peaking operations at the U.S. Army Corps of...

State-to-state mode selectivity in the HD + OH reaction: Perspectives from two product channels

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

Zhao, Bin; Guo, Hua, E-mail: hguo@unm.edu; Sun, Zhigang

The state-to-state quantum dynamics (J{sub tot} = 0) of the HD + OH(υ{sub 2} = 0, 1) reaction is studied using a reactant coordinate based method, which allows the analysis of both the H + DOH and D + HOH channels with a single propagation. The stretching vibration of the newly formed bond, namely, the OD bond in DOH and one OH bond in HOH, is excited, thanks to its strong coupling with the reaction coordinate at the transition state. On the other hand, the vibrational energy deposited into the OH reactant (υ{sub 2} = 1) is sequestered during themore » reaction in the spectator OH mode. The combined effect leads to the excitation of both the OD and OH stretching modes in the DOH product, and the dominance of the (002) normal-mode state population in the HOH product, which in the local-mode picture corresponds to the excitation of both OH bonds with one quantum each. The energy flow in this prototypical tetratomic reaction can be understood in terms of the sudden vector projection model.« less

Theoretical verification and extension of the McKean relationship between bond lengths and stretching frequencies

NASA Astrophysics Data System (ADS)

Larsson, J. A.; Cremer, D.

1999-08-01

Vibrational spectra contain explicit information on the electronic structure and the bonding situation of a molecule, which can be obtained by transforming the vibrational normal modes of a molecule into appropriate internal coordinate modes, which are localized in a fragment of the molecule and which are associated to that internal coordinate that describes the molecular fragment in question. It is shown that the adiabatic internal modes derived recently (Int. J. Quant. Chem., 67 (1998) 1) are the theoretical counterparts of McKean's isolated CH stretching modes (Chem. Soc. Rev., 7 (1978) 399). Adiabatic CH stretching frequencies obtained from experimental vibrational spectra can be used to determine CH bond lengths with high accuracy. Contrary to the concept of isolated stretching frequencies a generalization to any bond of a molecule is possible as is demonstrated for the CC stretching frequencies. While normal mode frequencies do not provide a basis to determine CC bond lengths and CC bond strengths, this is possible with the help of the adiabatic CC stretching frequencies. Measured vibrational spectra are used to describe different types of CC bonds in a quantitative way. For CH bonds, it is also shown that adiabatic stretching frequency leads to the definition of an ideal dissociation energy, which contrary to the experimentally determined dissociation energy is a direct measure of the bond strength. The difference between measured and ideal dissociation energies gives information on stabilization or destabilization of the radicals formed in a dissociation process.

Vibrational normal modes of diazo-dimedone: A comparative study by Fourier infrared/Raman spectroscopies and conformational analysis by MM/QM

NASA Astrophysics Data System (ADS)

Téllez Soto, C. A.; Ramos, J. M.; Rianelli, R. S.; de Souza, M. C. B. V.; Ferreira, V. F.

2007-07-01

The 2-diazo-5,5-dimethyl-cyclohexane-1,3-dione ( 3) was synthesized and the FT-IR/Raman spectra were measured with the purpose of obtain a full assignment of the vibrational modes. Singular aspects concerning the -C dbnd N dbnd N oscillator are discussed in view of two strong bands observed in the region of 2300-2100 cm -1 in both, Infrared and Raman spectra. The density functional theory (DFT) was used to obtain the geometrical structure and for assisting in the vibrational assignment joint to the traditional normal coordinate analysis (NCA). The observed wavenumbers at 2145 (IR), 2144(R) are assigned as the coupled ν(N dbnd N) + ν(C dbnd N) vibrational mode with higher participation of the N dbnd N stretching. A 2188 cm -1 (IR) and at 2186 cm -1 (R) can be assigned as a overtone of one of ν(CC) normal mode or to a combination band of the fundamentals δ(CCH) found at 1169 cm -1 and the δ (CC dbnd N) found at 1017 cm -1 enhanced by Fermi resonance.

Excited-state structure and isomerization dynamics of the retinal chromophore in rhodopsin from resonance Raman intensities.

PubMed Central

Loppnow, G R; Mathies, R A

1988-01-01

Resonance Raman excitation profiles have been measured for the bovine visual pigment rhodopsin using excitation wavelengths ranging from 457.9 to 647.1 nm. A complete Franck-Condon analysis of the absorption spectrum and resonance Raman excitation profiles has been performed using an excited-state, time-dependent wavepacket propagation technique. This has enabled us to determine the change in geometry upon electronic excitation of rhodopsin's 11-cis-retinal protonated Schiff base chromophore along 25 normal coordinates. Intense low-frequency Raman lines are observed at 98, 135, 249, 336, and 461 cm-1 whose intensities provide quantitative, mode-specific information about the excited-state torsional deformations that lead to isomerization. The dominant contribution to the width of the absorption band in rhodopsin results from Franck-Condon progressions in the 1,549 cm-1 ethylenic normal mode. The lack of vibronic structure in the absorption spectrum is shown to be caused by extensive progressions in low-frequency torsional modes and a large homogeneous linewidth (170 cm-1 half-width) together with thermal population of low-frequency modes and inhomogeneous site distribution effects. The resonance Raman cross-sections of rhodopsin are unusually weak because the excited-state wavepacket moves rapidly (approximately 35 fs) and permanently away from the Franck-Condon geometry along skeletal stretching and torsional coordinates. PMID:3416032

Vibrational spectra for uric acid and its D- and 15N-substituted analogues. Assignments for its normal modes from ab initio 3-21G force field.

NASA Astrophysics Data System (ADS)

Majoube, M.; Vergoten, G.

1993-03-01

FTR, Raman, FTIR spectra are obtained for polycrystalline uric acid and seven of its D-and 15N-substituted analogues. Assignments are given from a normal coordinate analysis carried out using a 3-21G ab initio force field. These are discussed by considering observed and calculated frequencies and D- and 15N-isotopic shifts.

Multibody dynamics: Modeling component flexibility with fixed, free, loaded, constraint, and residual modes

NASA Technical Reports Server (NTRS)

Spanos, John T.; Tsuha, Walter S.

1989-01-01

The assumed-modes method in multibody dynamics allows the elastic deformation of each component in the system to be approximated by a sum of products of spatial and temporal functions commonly known as modes and modal coordinates respectively. The choice of component modes used to model articulating and non-articulating flexible multibody systems is examined. Attention is directed toward three classical Component Mode Synthesis (CMS) methods whereby component normal modes are generated by treating the component interface (I/F) as either fixed, free, or loaded with mass and stiffness contributions from the remaining components. The fixed and free I/F normal modes are augmented by static shape functions termed constraint and residual modes respectively. A mode selection procedure is outlined whereby component modes are selected from the Craig-Bampton (fixed I/F plus constraint), MacNeal-Rubin (free I/F plus residual), or Benfield-Hruda (loaded I/F) mode sets in accordance with a modal ordering scheme derived from balance realization theory. The success of the approach is judged by comparing the actuator-to-sensor frequency response of the reduced order system with that of the full order system over the frequency range of interest. A finite element model of the Galileo spacecraft serves as an example in demonstrating the effectiveness of the proposed mode selection method.

Intelligent vehicle safety control strategy in various driving situations

NASA Astrophysics Data System (ADS)

Moon, Seungwuk; Cho, Wanki; Yi, Kyongsu

2010-12-01

This paper describes a safety control strategy for intelligent vehicles with the objective of optimally coordinating the throttle, brake, and active front steering actuator inputs to obtain both lateral stability and longitudinal safety. The control system consists of a supervisor, control algorithms, and a coordinator. From the measurement and estimation signals, the supervisor determines the active control modes among normal driving, longitudinal safety, lateral stability, and integrated safety control mode. The control algorithms consist of longitudinal and lateral stability controllers. The longitudinal controller is designed to improve the driver's comfort during normal, safe-driving situations, and to avoid rear-end collision in vehicle-following situations. The lateral stability controller is designed to obtain the required manoeuvrability and to limit the vehicle body's side-slip angle. To obtain both longitudinal safety and lateral stability control in various driving situations, the coordinator optimally determines the throttle, brake, and active front steering inputs based on the current status of the subject vehicle. Closed-loop simulations with the driver-vehicle-controller system are conducted to investigate the performance of the proposed control strategy. From these simulation results, it is shown that the proposed control algorithm assists the driver in combined severe braking/large steering manoeuvring so that the driver can maintain good manoeuvrability and prevent the vehicle from crashing in vehicle-following situations.

Conformal Fermi Coordinates

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

Dai, Liang; Pajer, Enrico; Schmidt, Fabian, E-mail: ldai@ias.edu, E-mail: Enrico.pajer@gmail.com, E-mail: fabians@mpa-garching.mpg.de

Fermi Normal Coordinates (FNC) are a useful frame for isolating the locally observable, physical effects of a long-wavelength spacetime perturbation. Their cosmological application, however, is hampered by the fact that they are only valid on scales much smaller than the horizon. We introduce a generalization that we call Conformal Fermi Coordinates (CFC). CFC preserve all the advantages of FNC, but in addition are valid outside the horizon. They allow us to calculate the coupling of long- and short-wavelength modes on all scales larger than the sound horizon of the cosmological fluid, starting from the epoch of inflation until today, bymore » removing the complications of the second order Einstein equations to a large extent, and eliminating all gauge ambiguities. As an application, we present a calculation of the effect of long-wavelength tensor modes on small scale density fluctuations. We recover previous results, but clarify the physical content of the individual contributions in terms of locally measurable effects and ''projection'' terms.« less

Effects of Cutout Orientations on Natural Frequencies and Mode Shapes of Curved Rectangular Composite Panels.

DTIC Science & Technology

1986-12-01

line perpendicular to the midsurface to remain straight and perpendicular under deformation is the equivalent to ignoring the shear strains in planes...perpendicular to the -. nidsurface, or vxz=vyz=0 , where z is the direction normal to the midsurface in Figure 1. In addition, the normals are 4...integration, but are functions of x and y only, the coordinates in the plane of the laminate midsurface E43. 13 S.* e .. .’. . . o ’ . J

Structural characterization of synthetic and protein-bound porphyrins in terms of the lowest-frequency normal coordinates of the macrocycle

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

Jentzen, W.; Song, X.Z.; Shelnutt, J.A.

1997-02-27

The X-ray crystal structures of synthetic and protein-bound metalloporphyrins are analyzed using a new normal structural decomposition method for classifying and quantifying their out-of-plane and in-plane distortions. These distortions are characterized in terms of equivalent displacements along the normal coordinates of the D{sub 4h}-symmetric porphyrin macrocycle (normal deformations). It is shown that the macrocyclic structure is, even in highly distorted porphyrins, accurately represented by displacements along only the lowest-frequency normal coordinates. Accordingly, the macrocyclic structure obtained from just the out-of-plane normal deformations of the saddling (sad, B{sub 2u})-, ruffling (ruf, B{sub 1u})-, doming (dom, A{sub 2u})-, waving [wav(x), wav(y); E{submore » g}]-, and propellering (pro, A{sub 1u})-type essentially simulates the out-of-plane distortion of the X-ray crystal structure. Similarly, the observed in-plane distortions are decomposed into in-plane normal deformations corresponding to the lowest-frequency vibrational modes including macrocycle stretching in the direction of the meso-carbon atoms (meso-str, B{sub 2g}), stretching in the direction of the nitrogen atoms (N-str, B{sub 1g}), x and y pyrrole translations [trn(x), trn(y); E{sub u}], macrocycle breathing (bre, A{sub 1g}), and pyrrole rotation (rot, A{sub 2g}). 71 refs., 9 figs., 4 tabs.« less

COBE DMR-normalized open inflation cold dark matter cosmogony

NASA Technical Reports Server (NTRS)

Gorski, Krzysztof M.; Ratra, Bharat; Sugiyama, Naoshi; Banday, Anthony J.

1995-01-01

A cut-sky orthogonal mode analysis of the 2 year COBE DMR 53 and 90 GHz sky maps (in Galactic coordinates) is used to determine the normalization of an open inflation model based on the cold dark matter (CDM) scenario. The normalized model is compared to measures of large-scale structure in the universe. Although the DMR data alone does not provide sufficient discriminative power to prefer a particular value of the mass density parameter, the open model appears to be reasonably consistent with observations when Omega(sub 0) is approximately 0.3-0.4 and merits further study.

Are two hands (from different people) better than one? Mode effects and differential transfer between manual coordination modes.

PubMed

Gorman, Jamie C; Crites, Michael J

2013-08-01

We report an experiment in which we investigated differential transfer between unimanual (one-handed), bimanual (two-handed), and intermanual (different peoples' hands) coordination modes. People perform some manual tasks faster than others ("mode effects"). However, little is known about transfer between coordination modes. To investigate differential transfer, we draw hypotheses from two perspectives--information based and constraint based--of bimanual and interpersonal coordination and skill acquisition. Participants drove a teleoperated rover around a circular path in sets of two 2-min trials using two of the different coordination modes. Speed and variability of the rover's path were measured. Order of coordination modes was manipulated to examine differential transfer and mode effects. Differential transfer analyses revealed patterns of positive transfer from simpler (localized spatiotemporal constraints) to more complex (distributed spatiotemporal constraints) coordination modes paired with negative transfer in the opposite direction. Mode effects indicated that intermanual performance was significantly faster than unimanual performance, and bimanual performance was intermediate. Importantly, all of these effects disappeared with practice. The observed patterns of differential transfer between coordination modes may be better accounted for by a constraint-based explanation of differential transfer than by an information-based one. Mode effects may be attributable to anticipatory movements based on dyads' access to mutual visual information. Although people may be faster using more-complex coordination modes, when operators transition between modes, they may be more effective transitioning from simpler (e.g., bimanual) to more complex (e.g., intermanual) modes than vice versa. However, this difference may be critical only for novel or rarely practiced tasks.

Van Der Waals Clusters of Aromatic Molecules Studied Using Supersonic Molecular Jet Spectroscopy.

DTIC Science & Technology

1987-01-01

i n iie t ri 166 TABLE 7.5 Out-or-Plane Elgenvector Normal Modes Calculated for H2PC. Mode Elgenvector in Terms of Symmetry Coordinates a Bu1...clusters exhibit spectra and calculated geomet- ries which demonstrate that the solvent OH groups are large contributors to the spectral shifts and...10’ cluster structure. We calculate that 0.005 cm-’ resolution N-C 1.725 x 10’ I 575< 10’ would be required to resolve rotational structure for N-H

Preservation of perceptual integration improves temporal stability of bimanual coordination in the elderly: an evidence of age-related brain plasticity.

PubMed

Blais, Mélody; Martin, Elodie; Albaret, Jean-Michel; Tallet, Jessica

2014-12-15

Despite the apparent age-related decline in perceptual-motor performance, recent studies suggest that the elderly people can improve their reaction time when relevant sensory information are available. However, little is known about which sensory information may improve motor behaviour itself. Using a synchronization task, the present study investigates how visual and/or auditory stimulations could increase accuracy and stability of three bimanual coordination modes produced by elderly and young adults. Neurophysiological activations are recorded with ElectroEncephaloGraphy (EEG) to explore neural mechanisms underlying behavioural effects. Results reveal that the elderly stabilize all coordination modes when auditory or audio-visual stimulations are available, compared to visual stimulation alone. This suggests that auditory stimulations are sufficient to improve temporal stability of rhythmic coordination, even more in the elderly. This behavioural effect is primarily associated with increased attentional and sensorimotor-related neural activations in the elderly but similar perceptual-related activations in elderly and young adults. This suggests that, despite a degradation of attentional and sensorimotor neural processes, perceptual integration of auditory stimulations is preserved in the elderly. These results suggest that perceptual-related brain plasticity is, at least partially, conserved in normal aging. Copyright © 2014 Elsevier B.V. All rights reserved.

Steady, Oscillatory, and Unsteady Subsonic and Supersonic Aerodynamics, production version (SOUSSA-P 1.1). Volume 1: Theoretical manual. [Green function

NASA Technical Reports Server (NTRS)

Morino, L.

1980-01-01

Recent developments of the Green's function method and the computer program SOUSSA (Steady, Oscillatory, and Unsteady Subsonic and Supersonic Aerodynamics) are reviewed and summarized. Applying the Green's function method to the fully unsteady (transient) potential equation yields an integro-differential-delay equation. With spatial discretization by the finite-element method, this equation is approximated by a set of differential-delay equations in time. Time solution by Laplace transform yields a matrix relating the velocity potential to the normal wash. Premultiplying and postmultiplying by the matrices relating generalized forces to the potential and the normal wash to the generalized coordinates one obtains the matrix of the generalized aerodynamic forces. The frequency and mode-shape dependence of this matrix makes the program SOUSSA useful for multiple frequency and repeated mode-shape evaluations.

Isolator-combustor interaction in a dual-mode scramjet engine

NASA Technical Reports Server (NTRS)

Pratt, David T.; Heiser, William H.

1993-01-01

A constant-area diffuser, or 'isolator', is required in both the ramjet and scramjet operating regimes of a dual-mode engine configuration in order to prevent unstarts due to pressure feedback from the combustor. Because the nature of the combustor-isolator interaction is different in the two operational modes, however, attention is presently given to the use of thermal vs kinetic energy coordinates for these interaction processes' visualization. The results of the analysis thus conducted indicate that the isolator requires severe flow separation at combustor entry, and that its entropy-generating characteristics are more severe than an equivalent oblique shock. A constant-area diffuser is only marginally able to contain the equivalent normal shock required for subsonic combustor entry.

[Low-frequency vibrations of a Mg pyropheophorbide-histidine complex].

PubMed

Klevanic, A V; Shuvalov, V A

2001-01-01

The spectrum of vibrations and normal model for the Mg piropheophorbide-histidine complex was calculated using the MNDO-PM3 (MOPAC) semiempirical quantum chemical method. The delocalization index and the distribution function were introduced to describe the shape of normal vibrations. The greatest part (approximately 65%) of the low-frequency vibrations (1-400 cm-1) was shown to delocalize over both the His and Mg piropheophorbide molecules. Leu, Met, and Asp were also studied as the fifth ligand to the Mg piropheophorbide molecule. It is concluded that the fifth amino acid ligand to porphyrin molecules causes marked geometrical distortions in porphyrin, and induces a new, compared to four coordinated pigment, spectrum of normal modes.

Vibrational Spectral Studies of Gemfibrozil

NASA Astrophysics Data System (ADS)

Benitta, T. Asenath; Balendiran, G. K.; James, C.

2008-11-01

The Fourier Transform Raman and infrared spectra of the crystallized drug molecule 5-(2,5-Dimethylphenoxy)-2,2-dimethylpentanoic acid (Gemfibrozil) have been recorded and analyzed. Quantum chemical computational methods have been employed using Gaussian 03 software package based on Hartree Fock method for theoretically modeling the grown molecule. The optimized geometry and vibrational frequencies have been predicted. Observed vibrational modes have been assigned with the aid of normal coordinate analysis.

Full dimensional Franck-Condon factors for the acetylene ˜{A} 1Au—{˜{X}} {^1Σ _g^+} transition. II. Vibrational overlap factors for levels involving excitation in ungerade modes

NASA Astrophysics Data System (ADS)

Park, G. Barratt; Baraban, Joshua H.; Field, Robert W.

2014-10-01

A full-dimensional Franck-Condon calculation has been applied to the tilde{A} 1Au—tilde{X} ^1Σ _g^+ transition in acetylene in the harmonic normal mode basis. Details of the calculation are discussed in Part I of this series. To our knowledge, this is the first full-dimensional Franck-Condon calculation on a tetra-atomic molecule undergoing a linear-to-bent geometry change. In the current work, the vibrational intensity factors for levels involving excitation in ungerade vibrational modes are evaluated. Because the Franck-Condon integral accumulates away from the linear geometry, we have been able to treat the out-of-plane component of trans bend (ν _4^' ' }) in the linear tilde{X} state in the rotational part of the problem, restoring the χ Euler angle and the a-axis Eckart conditions. A consequence of the Eckart conditions is that the out-of-plane component of ν _4^' ' } does not participate in the vibrational overlap integral. This affects the structure of the coordinate transformation and the symmetry of the vibrational wavefunctions used in the overlap integral, and results in propensity rules involving the bending modes of the tilde{X} state that were not previously understood. We explain the origin of some of the unexpected propensities observed in IR-UV laser-induced fluorescence spectra, and we calculate emission intensities from bending levels of the tilde{A} state into bending levels of the tilde{X} state, using normal bending mode and local bending mode basis sets. Our calculations also reveal Franck-Condon propensities for the Cartesian components of the cis bend (ν _5^' ' }), and we predict that the best tilde{A}-state vibrational levels for populating tilde{X}-state levels with large amplitude bending motion localized in a single C-H bond (the acetylene↔vinylidene isomerization coordinate) involve a high degree of excitation in ν _6^' } (cis-bend). Mode ν _4^' } (torsion) populates levels with large amplitude counter-rotational motion of the two hydrogen atoms.

The vibrationally adiabatic torsional potential energy surface of trans-stilbene

NASA Astrophysics Data System (ADS)

Chowdary, Praveen D.; Martinez, Todd J.; Gruebele, Martin

2007-05-01

The effect of vibrational Zero Point Energy (ZPE) on the torsional barriers of trans-stilbene is studied in the adiabatic approximation. The two torsional modes corresponding to phenyl rotation are explicitly separated, and the remaining modes are treated as normal coordinates. ZPE reduces the adiabatic barrier along the in-phase torsion from 198 to 13 cm -1. A one-dimensional adiabatic potential for the anti-phase torsion, including the ZPE of the in-phase torsion, reduces the adiabatic barrier from 260 to 58 cm -1. Comparison with recent electronic structure benchmark calculations suggests that vibrational corrections play a significant role in trans-stilbene's experimentally observed planar structure.

Oscillatory Dynamics of One-Dimensional Homogeneous Granular Chains

NASA Astrophysics Data System (ADS)

Starosvetsky, Yuli; Jayaprakash, K. R.; Hasan, Md. Arif; Vakakis, Alexander F.

The acoustics of the homogeneous granular chains has been studied extensively both numerically and experimentally in the references cited in the previous chapters. This chapter focuses on the oscillatory behavior of finite dimensional homogeneous granular chains. It is well known that normal vibration modes are the building blocks of the vibrations of linear systems due to the applicability of the principle of superposition. One the other hand, nonlinear theory is deprived of such a general superposition principle (although special cases of nonlinear superpositions do exist), but nonlinear normal modes ‒ NNMs still play an important role in the forced and resonance dynamics of these systems. In their basic definition [1], NNMs were defined as time-periodic nonlinear oscillations of discrete or continuous dynamical systems where all coordinates (degrees-of-freedom) oscillate in-unison with the same frequency; further extensions of this definition have been considered to account for NNMs of systems with internal resonances [2]...

Modal coupling procedures adapted to NASTRAN analysis of the 1/8-scale shuttle structural dynamics model. Volume 1: Technical report

NASA Technical Reports Server (NTRS)

Zalesak, J.

1975-01-01

A dynamic substructuring analysis, utilizing the component modes technique, of the 1/8 scale space shuttle orbiter finite element model is presented. The analysis was accomplished in 3 phases, using NASTRAN RIGID FORMAT 3, with appropriate Alters, on the IBM 360-370. The orbiter was divided into 5 substructures, each of which was reduced to interface degrees of freedom and generalized normal modes. The reduced substructures were coupled to yield the first 23 symmetric free-free orbiter modes, and the eigenvectors in the original grid point degree of freedom lineup were recovered. A comparison was made with an analysis which was performed with the same model using the direct coordinate elimination approach. Eigenvalues were extracted using the inverse power method.

Free and forced Rossby normal modes in a rectangular gulf of arbitrary orientation

NASA Astrophysics Data System (ADS)

Graef, Federico

2016-09-01

A free Rossby normal mode in a rectangular gulf of arbitrary orientation is constructed by considering the reflection of a Rossby mode in a channel at the head of the gulf. Therefore, it is the superposition of four Rossby waves in an otherwise unbounded ocean with the same frequency and wavenumbers perpendicular to the gulf axis whose difference is equal to 2mπ/W, where m is a positive integer and W the gulf's width. The lower (or higher) modes with small m (or large m) are oscillatory (evanescent) in the coordinate along the gulf; these are elucidated geometrically. However for oceanographically realistic parameter values, most of the modes are evanescent. When the gulf is forced at the mouth with a single Fourier component, the response is in general an infinite sum of modes that are needed to match the value of the streamfunction at the gulf's entrance. The dominant mode of the response is the resonant one, which corresponds to forcing with a frequency ω and wavenumber normal to the gulf axis η appropriate to a gulf mode: η =- β sin α/(2ω) ± Mπ/W, where α is the angle between the gulf's axis and the eastern direction (+ve clockwise) and M the resonant's mode number. For zonal gulfs ω drops out of the resonance condition. For the special cases η = 0 in which the free surface goes up and down at the mouth with no flow through it, or a flow with a sinusoidal profile, resonant modes can get excited for very specific frequencies (only for non-zonal gulfs in the η = 0 case). The resonant mode is around the annual frequency for a wide range of gulf orientations α ∈ [40°, 130°] or α ∈ [220°, 310°] and gulf widths between 150 and 200 km; these include the Gulf of California and the Adriatic Sea. If η is imaginary, i.e. a flow with an exponential profile, there is no resonance. In general less modes get excited if the gulf is zonally oriented.

Molecular conformational analysis, vibrational spectra and normal coordinate analysis of trans-1,2-bis(3,5-dimethoxy phenyl)-ethene based on density functional theory calculations.

PubMed

Joseph, Lynnette; Sajan, D; Chaitanya, K; Isac, Jayakumary

2014-03-25

The conformational behavior and structural stability of trans-1,2-bis(3,5-dimethoxy phenyl)-ethene (TDBE) were investigated by using density functional theory (DFT) method with the B3LYP/6-311++G(d,p) basis set combination. The vibrational wavenumbers of TDBE were computed at DFT level and complete vibrational assignments were made on the basis of normal coordinate analysis calculations (NCA). The DFT force field transformed to natural internal coordinates was corrected by a well-established set of scale factors that were found to be transferable to the title compound. The infrared and Raman spectra were also predicted from the calculated intensities. The observed Fourier transform infrared (FTIR) and Fourier transform (FT) Raman vibrational wavenumbers were analyzed and compared with the theoretically predicted vibrational spectra. Comparison of the simulated spectra with the experimental spectra provides important information about the ability of the computational method to describe the vibrational modes. Information about the size, shape, charge density distribution and site of chemical reactivity of the molecules has been obtained by mapping electron density isosurface with electrostatic potential surfaces (ESP). Copyright © 2013 Elsevier B.V. All rights reserved.

Computing UV/vis spectra from the adiabatic and vertical Franck-Condon schemes with the use of Cartesian and internal coordinates

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

Götze, Jan P.; Karasulu, Bora; Thiel, Walter

We address the effects of using Cartesian or internal coordinates in the adiabatic Franck-Condon (AFC) and vertical Franck-Condon (VFC) approaches to electronic spectra. The adopted VFC approach is a simplified variant of the original approach [A. Hazra, H. H. Chang, and M. Nooijen, J. Chem. Phys. 151, 2125 (2004)], as we omit any contribution from normal modes with imaginary frequency. For our test molecules ranging from ethylene to flavin compounds, VFC offers several advantages over AFC, especially by preserving the properties of the FC region and by avoiding complications arising from the crossing of excited-state potential surfaces or from themore » failure of the harmonic approximation. The spectral quality for our target molecules is insensitive to the chosen approach. We also explore the effects of Duschinsky rotation and relate the need for internal coordinates to the absence of symmetry elements. When using Duschinsky rotation and treating larger systems without planar symmetry, internal coordinates are found to outperform Cartesian coordinates in the AFC spectral calculations.« less

Computing UV/vis spectra from the adiabatic and vertical Franck-Condon schemes with the use of Cartesian and internal coordinates.

PubMed

Götze, Jan P; Karasulu, Bora; Thiel, Walter

2013-12-21

We address the effects of using Cartesian or internal coordinates in the adiabatic Franck-Condon (AFC) and vertical Franck-Condon (VFC) approaches to electronic spectra. The adopted VFC approach is a simplified variant of the original approach [A. Hazra, H. H. Chang, and M. Nooijen, J. Chem. Phys. 151, 2125 (2004)], as we omit any contribution from normal modes with imaginary frequency. For our test molecules ranging from ethylene to flavin compounds, VFC offers several advantages over AFC, especially by preserving the properties of the FC region and by avoiding complications arising from the crossing of excited-state potential surfaces or from the failure of the harmonic approximation. The spectral quality for our target molecules is insensitive to the chosen approach. We also explore the effects of Duschinsky rotation and relate the need for internal coordinates to the absence of symmetry elements. When using Duschinsky rotation and treating larger systems without planar symmetry, internal coordinates are found to outperform Cartesian coordinates in the AFC spectral calculations.

Interfacial wave theory for dendritic structure of a growing needle crystal. I - Local instability mechanism. II - Wave-emission mechanism at the turning point

NASA Technical Reports Server (NTRS)

Xu, Jian-Jun

1989-01-01

The complicated dendritic structure of a growing needle crystal is studied on the basis of global interfacial wave theory. The local dispersion relation for normal modes is derived in a paraboloidal coordinate system using the multiple-variable-expansion method. It is shown that the global solution in a dendrite growth process incorporates the morphological instability factor and the traveling wave factor.

Vibrational spectroscopy of resveratrol

NASA Astrophysics Data System (ADS)

Billes, Ferenc; Mohammed-Ziegler, Ildikó; Mikosch, Hans; Tyihák, Ernő

2007-11-01

In this article the authors deal with the experimental and theoretical interpretation of the vibrational spectra of trans-resveratrol (3,5,4'-trihydroxy- trans-stilbene) of diverse beneficial biological activity. Infrared and Raman spectra of the compound were recorded; density functional calculations were carried out resulting in the optimized geometry and several properties of the molecule. Based on the calculated force constants, a normal coordinate analysis yielded the character of the vibrational modes and the assignment of the measured spectral bands.

Seismic transmission operator reciprocity - II: impedance-operator symmetry via elastic lateral modes

NASA Astrophysics Data System (ADS)

Thomson, C. J.

2015-08-01

The properties of the overburden transmission response are of particular interest for the analysis of reflectivity illumination or blurring in seismic depth imaging. The first step to showing a transmission-operator reciprocity property is to identify the symmetry of the so-called displacement-to-traction operators. The latter are analogous to Dirichlet-to-Neumann operators and they may also be called impedance operators. Their symmetry is deduced here after development of a formal spectral or modal theory of lateral wavefunctions in a laterally heterogeneous generally anisotropic elastic medium. The elastic lateral modes are displacement-traction 6-vectors and they are built from two auxiliary 3-vector lateral-mode bases. These auxiliary modes arise from Hermitian and anti-Hermitian operators, so they have familiar properties such as orthogonality. There is no assumption of down/up symmetry of the elasticity tensor, but basic assumptions are made about the existence and completeness of the elastic modes. A point-symmetry property appears and plays a central role. The 6-vector elastic modes have a symplectic orthogonality property, which facilitates the development of modal expansions for 6-vector functions of the lateral coordinates when completeness is assumed. While the elastic modal theory is consistent with the laterally homogeneous case, numerical work would provide confidence that it is correct in general. An appendix contains an introductory overview of acoustic lateral modes that were studied by other authors, given from the perspective of this new work. A distinction is drawn between unit normalization of scalar auxiliary modes and a separate energy-flux normalization of 2-vector acoustic modes. Neither is crucial to the form of acoustic pressure-to-velocity or impedance operators. This statement carries over to the elastic case for the 3-vector auxiliary- and 6-vector elastic-mode normalizations. The modal theory is used to construct the kernel of the elastic displacement-to-traction or impedance operator. Symmetry properties of this operator are then deduced, which is the main goal of this paper. The implications of elastic impedance-operator symmetry and the symplectic property for the transmission and reflection responses of finite regions are described in a companion paper.

Revisiting Vertical Models To Simulate the Line Shape of Electronic Spectra Adopting Cartesian and Internal Coordinates.

PubMed

Cerezo, Javier; Santoro, Fabrizio

2016-10-11

Vertical models for the simulation of spectroscopic line shapes expand the potential energy surface (PES) of the final state around the equilibrium geometry of the initial state. These models provide, in principle, a better approximation of the region of the band maximum. At variance, adiabatic models expand each PES around its own minimum. In the harmonic approximation, when the minimum energy structures of the two electronic states are connected by large structural displacements, adiabatic models can breakdown and are outperformed by vertical models. However, the practical application of vertical models faces the issues related to the necessity to perform a frequency analysis at a nonstationary point. In this contribution we revisit vertical models in harmonic approximation adopting both Cartesian (x) and valence internal curvilinear coordinates (s). We show that when x coordinates are used, the vibrational analysis at nonstationary points leads to a deficient description of low-frequency modes, for which spurious imaginary frequencies may even appear. This issue is solved when s coordinates are adopted. It is however necessary to account for the second derivative of s with respect to x, which here we compute analytically. We compare the performance of the vertical model in the s-frame with respect to adiabatic models and previously proposed vertical models in x- or Q 1 -frame, where Q 1 are the normal coordinates of the initial state computed as combination of Cartesian coordinates. We show that for rigid molecules the vertical approach in the s-frame provides a description of the final state very close to the adiabatic picture. For sizable displacements it is a solid alternative to adiabatic models, and it is not affected by the issues of vertical models in x- and Q 1 -frames, which mainly arise when temperature effects are included. In principle the G matrix depends on s, and this creates nonorthogonality problems of the Duschinsky matrix connecting the normal modes of initial and final states in adiabatic approaches. We highlight that such a dependence of G on s is also an issue in vertical models, due to the necessity to approximate the kinetic term in the Hamiltonian when setting up the so-called GF problem. When large structural differences exist between the initial and the final-state minima, the changes in the G matrix can become too large to be disregarded.

Full dimensional Franck-Condon factors for the acetylene A{sup ~} {sup 1}A{sub u}—X{sup ~1}Σ{sub g}{sup +} transition. II. Vibrational overlap factors for levels involving excitation in ungerade modes

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

Park, G. Barratt, E-mail: barratt@mit.edu; Baraban, Joshua H.; Field, Robert W.

2014-10-07

A full-dimensional Franck-Condon calculation has been applied to the A{sup ~} {sup 1}A{sub u}—X{sup ~1}Σ{sub g}{sup +} transition in acetylene in the harmonic normal mode basis. Details of the calculation are discussed in Part I of this series. To our knowledge, this is the first full-dimensional Franck-Condon calculation on a tetra-atomic molecule undergoing a linear-to-bent geometry change. In the current work, the vibrational intensity factors for levels involving excitation in ungerade vibrational modes are evaluated. Because the Franck-Condon integral accumulates away from the linear geometry, we have been able to treat the out-of-plane component of trans bend (ν{sub 4}{sup ′′}) in themore » linear X{sup ~} state in the rotational part of the problem, restoring the χ Euler angle and the a-axis Eckart conditions. A consequence of the Eckart conditions is that the out-of-plane component of ν{sub 4}{sup ′′} does not participate in the vibrational overlap integral. This affects the structure of the coordinate transformation and the symmetry of the vibrational wavefunctions used in the overlap integral, and results in propensity rules involving the bending modes of the X{sup ~} state that were not previously understood. We explain the origin of some of the unexpected propensities observed in IR-UV laser-induced fluorescence spectra, and we calculate emission intensities from bending levels of the A{sup ~} state into bending levels of the X{sup ~} state, using normal bending mode and local bending mode basis sets. Our calculations also reveal Franck-Condon propensities for the Cartesian components of the cis bend (ν{sub 5}{sup ′′}), and we predict that the best A{sup ~}-state vibrational levels for populating X{sup ~}-state levels with large amplitude bending motion localized in a single C–H bond (the acetylene↔vinylidene isomerization coordinate) involve a high degree of excitation in ν{sub 6}{sup ′} (cis-bend). Mode ν{sub 4}{sup ′} (torsion) populates levels with large amplitude counter-rotational motion of the two hydrogen atoms.« less

Endocannabinoids control vesicle release mode at midbrain periaqueductal grey inhibitory synapses.

PubMed

Aubrey, Karin R; Drew, Geoffrey M; Jeong, Hyo-Jin; Lau, Benjamin K; Vaughan, Christopher W

2017-01-01

The midbrain periaqueductal grey (PAG) forms part of an endogenous analgesic system which is tightly regulated by the neurotransmitter GABA. The role of endocannabinoids in regulating GABAergic control of this system was examined in rat PAG slices. Under basal conditions GABAergic neurotransmission onto PAG output neurons was multivesicular. Activation of the endocannabinoid system reduced GABAergic inhibition by reducing the probability of release and by shifting release to a univesicular mode. Blockade of endocannabinoid system unmasked a tonic control over the probability and mode of GABA release. These findings provides a mechanistic foundation for the control of the PAG analgesic system by disinhibition. The midbrain periaqueductal grey (PAG) has a crucial role in coordinating endogenous analgesic responses to physiological and psychological stressors. Endocannabinoids are thought to mediate a form of stress-induced analgesia within the PAG by relieving GABAergic inhibition of output neurons, a process known as disinhibition. This disinhibition is thought to be achieved by a presynaptic reduction in GABA release probability. We examined whether other mechanisms have a role in endocannabinoid modulation of GABAergic synaptic transmission within the rat PAG. The group I mGluR agonist DHPG ((R,S)-3,5-dihydroxyphenylglycine) inhibited evoked IPSCs and increased their paired pulse ratio in normal external Ca 2+ , and when release probability was reduced by lowering Ca 2+ . However, the effect of DHPG on the coefficient of variation and kinetics of evoked IPSCs differed between normal and low Ca 2+ . Lowering external Ca 2+ had a similar effect on evoked IPSCs to that observed for DHPG in normal external Ca 2+ . The low affinity GABA A receptor antagonist TPMPA ((1,2,5,6-tetrahydropyridin-4-yl)methylphosphinic acid) inhibited evoked IPSCs to a greater extent in low than in normal Ca 2+ . Together these findings indicate that the normal mode of GABA release is multivesicular within the PAG, and that DHPG and lowering external Ca 2+ switch this to a univesicular mode. The effects of DHPG were mediated by mGlu5 receptor engagement of the retrograde endocannabinoid system. Blockade of endocannabinoid breakdown produced a similar shift in the mode of release. We conclude that endocannabinoids control both the mode and the probability of GABA release within the PAG. © 2016 The Authors. The Journal of Physiology © 2016 The Physiological Society.

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

Rey, Michaël, E-mail: michael.rey@univ-reims.fr; Tyuterev, Vladimir G.; Nikitin, Andrei V.

Accurate variational high-resolution spectra calculations in the range 0-8000 cm{sup −1} are reported for the first time for the monodeutered methane ({sup 12}CH{sub 3}D). Global calculations were performed by using recent ab initio surfaces for line positions and line intensities derived from the main isotopologue {sup 12}CH{sub 4}. Calculation of excited vibrational levels and high-J rovibrational states is described by using the normal mode Eckart-Watson Hamiltonian combined with irreducible tensor formalism and appropriate numerical procedures for solving the quantum nuclear motion problem. The isotopic H→D substitution is studied in details by means of symmetry and nonlinear normal mode coordinate transformations.more » Theoretical spectra predictions are given up to J = 25 and compared with the HITRAN 2012 database representing a compilation of line lists derived from analyses of experimental spectra. The results are in very good agreement with available empirical data suggesting that a large number of yet unassigned lines in observed spectra could be identified and modeled using the present approach.« less

A Digital Program for Calculating the Interaction Between Flexible Structures, Unsteady Aerodynamics and Active Controls

NASA Technical Reports Server (NTRS)

Peele, E. L.; Adams, W. M., Jr.

1979-01-01

A computer program, ISAC, is described which calculates the stability and response of a flexible airplane equipped with active controls. The equations of motion relative to a fixed inertial coordinate system are formulated in terms of the airplane's rigid body motion and its unrestrained normal vibration modes. Unsteady aerodynamic forces are derived from a doublet lattice lifting surface theory. The theoretical basis for the program is briefly explained together with a description of input data and output results.

Fe-H/D stretching and bending modes in nuclear resonant vibrational, Raman and infrared spectroscopies: Comparisons of density functional theory and experiment

PubMed Central

Pelmenschikov, Vladimir; Guo, Yisong; Wang, Hongxin; Cramer, Stephen P.; Case, David A.

2010-01-01

Infrared, Raman, and nuclear resonant vibrational (NRVS) spectroscopies have been used to address the Fe-H bonding in trans-Fe(H)(CO) iron hydride compound, Fe(H)(CO)(dppe)2, dppe = 1,2-bis(diphenylphosphino)ethane. H and D isotopomers of the compound, with the selective substitution at the metal-coordinated hydrogen, have been considered in order to address the Fe-H/D stretching and bending modes. Experimental results are compared to the normal mode analysis by the density functional theory (DFT). The results are that (i) the IR spectrum does not clearly show Fe–H stretching or bending modes; (ii) Fe–H stretching modes are clear but weak in the Raman spectrum, and Fe–H bending modes are weak; (iii) NRVS 57Fe spectroscopy resolves Fe-H bending clearly, but Fe–H or Fe–D stretching is above its experimentally resolved frequency range. DFT caclulations (with no scaling of frequencies) show intensities and peak locations that allow unambigous correlations between observed and calculated features, with frequency errors generally less than 15 cm−1. Prospects for using these techniques to unravel vibrational modes of protein active sites are discussed. PMID:21322496

Bending wavefunctions for linear molecules

NASA Astrophysics Data System (ADS)

Hirano, Tsuneo; Nagashima, Umpei; Jensen, Per

2018-01-01

The bending motion of a linear triatomic molecule has two unique characteristics: the bending mode is doubly degenerate and only positive values of the bending angle, expressed by the bond angle supplement ρ bar , can be observed. The double degeneracy requires the wavefunction to be described as a two-dimensional oscillator. In the present work, we first review the conventional expressions based on two, symmetrically equivalent normal coordinates. Then we discuss an alternative expression for the bending wavefunction in terms of two geometrical coordinates, the bond angle supplement ρ bar (= π - τ ⩾ 0 , where τ is the bond angle) and the rotation angle χ (0 ⩽ χ < 2 π) describing rotation of the molecule around the molecular axis. In this formalism, defined for the (ρ bar , χ) polar-coordinate space with volume element ρ bar d ρ bar dχ , the one-dimensional wavefunction resulted through re-normalization for χ has zero amplitude at ρ bar = 0 , and the ro-vibrational average of the bending angle, i.e., the expectation value 〈 ρ bar 〉 , attains a non-zero, positive value for any ro-vibrational state including the vibrational ground state. This conclusion appears to cause some controversy since much conventional spectroscopic wisdom insists on 〈 ρ bar 〉 having the value zero.

Numeric kinetic energy operators for molecules in polyspherical coordinates

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

Sadri, Keyvan; Meyer, Hans-Dieter; Lauvergnat, David

Generalized curvilinear coordinates, as, e.g., polyspherical coordinates, are in general better adapted to the resolution of the nuclear Schroedinger equation than rectilinear ones like the normal mode coordinates. However, analytical expressions of the kinetic energy operators (KEOs) for molecular systems in polyspherical coordinates may be prohibitively complicated for large systems. In this paper we propose a method to generate a KEO numerically and bring it to a form practicable for dynamical calculations. To examine the new method we calculated vibrational spectra and eigenenergies for nitrous acid (HONO) and compare it with results obtained with an exact analytical KEO derived previouslymore » [F. Richter, P. Rosmus, F. Gatti, and H.-D. Meyer, J. Chem. Phys. 120, 6072 (2004)]. In a second example we calculated {pi}{yields}{pi}* photoabsorption spectrum and eigenenergies of ethene (C{sub 2}H{sub 4}) and compared it with previous work [M. R. Brill, F. Gatti, D. Lauvergnat, and H.-D. Meyer, Chem. Phys. 338, 186 (2007)]. In this ethene study the dimensionality was reduced from 12 to 6 by freezing six internal coordinates. Results for both molecules show that the proposed method for obtaining an approximate KEO is reliable for dynamical calculations. The error in eigenenergies was found to be below 1 cm{sup -1} for most states calculated.« less

Modes of uncontrolled rotational motion of the Progress M-29M spacecraft

NASA Astrophysics Data System (ADS)

Belyaev, M. Yu.; Matveeva, T. V.; Monakhov, M. I.; Rulev, D. N.; Sazonov, V. V.

2018-01-01

We have reconstructed the uncontrolled rotational motion of the Progress M-29M transport cargo spacecraft in the single-axis solar orientation mode (the so-called sunward spin) and in the mode of the gravitational orientation of a rotating satellite. The modes were implemented on April 3-7, 2016 as a part of preparation for experiments with the DAKON convection sensor onboard the Progress spacecraft. The reconstruction was performed by integral statistical techniques using the measurements of the spacecraft's angular velocity and electric current from its solar arrays. The measurement data obtained in a certain time interval have been jointly processed using the least-squares method by integrating the equations of the spacecraft's motion relative to the center of mass. As a result of processing, the initial conditions of motion and parameters of the mathematical model have been estimated. The motion in the sunward spin mode is the rotation of the spacecraft with an angular velocity of 2.2 deg/s about the normal to the plane of solar arrays; the normal is oriented toward the Sun or forms a small angle with this direction. The duration of the mode is several orbit passes. The reconstruction has been performed over time intervals of up to 1 h. As a result, the actual rotational motion of the spacecraft relative to the Earth-Sun direction was obtained. In the gravitational orientation mode, the spacecraft was rotated about its longitudinal axis with an angular velocity of 0.1-0.2 deg/s; the longitudinal axis executed small oscillated relative to the local vertical. The reconstruction of motion relative to the orbital coordinate system was performed in time intervals of up to 7 h using only the angularvelocity measurements. The measurements of the electric current from solar arrays were used for verification.

Linear Transformation of the Polarization Modes in Coiled Optical Spun-Fibers with Strong Unperturbed Linear Birefringence. I. Nonresonant Transformation

NASA Astrophysics Data System (ADS)

Malykin, G. B.; Pozdnyakova, V. I.

2018-03-01

A linear transformation of orthogonal polarization modes in coiled optical spun-fibers with strong unperturbed linear birefringence, which causes the emergence of the dependences of the integrated elliptical birefringence and the ellipticity and azimuth of the major axis of the ellipse, as well as the polarization state of radiation (PSR), on the length of optical fiber has been considered. Optical spun-fibers are subjected to a strong mechanical twisting, which is frozen into the structure of the optical fiber upon cooling, in the process of being drawn out from the workpiece. Since the values of the local polarization parameters of coiled spunwaveguides vary according to a rather complex law, the calculations were carried out by numerical modeling of the parameters of the Jones matrices. Since the rotation speed of the axes of the birefringence is constant on a relatively short segment of a coiled optical spun-fiber in the accompanying torsion (helical) coordinate system, the so-called "Ginzburg helical polarization modes" (GHPMs)—two mutually orthogonal ellipses with the opposite directions of traversal, the axis of which rotate relative to the fixed coordinate system uniformly and unidirectionally—are approximately the local normal polarization modes of such optical fiber. It has been shown that, despite the fact that the unperturbed linear birefringence of the spun-fibers significantly exceeds the linear birefringence, which is caused by the winding on a coil, the integral birefringence of an extended segment of such a fiber coincides in order of magnitude with the linear birefringence, which is caused by the winding on the coil, and the integral polarization modes tend asymptotically to circular ones. It has been also shown that the values of the circular birefringence of twisted single-mode fibers, which were calculated in a nonrotating and torsion helical coordinate systems, differ significantly. It has been shown that the polarization phenomena occur in the process of linear transformation of local polarization modes, which lead to small quasi-harmonic oscillations of the birefringence integral parameters of the optical spun-fibers, which depend on their length, and the period of these oscillations is approximately equal to half of the effective period of polarization beating.

Vibrational spectroscopy of metal methanesulfonates: M = Na, Cs, Cu, Ag, Cd

NASA Astrophysics Data System (ADS)

Parker, Stewart F.; Zhong, Lisha

2018-04-01

In this work, we have used a combination of vibrational spectroscopy (infrared, Raman and inelastic neutron scattering) and periodic density functional theory to investigate six metal methanesulfonate compounds that exhibit four different modes of complexation of the methanesulfonate ion: ionic, monodentate, bidentate and pentadentate. We found that the transition energies of the modes associated with the methyl group (C-H stretches and deformations, methyl rock and torsion) are essentially independent of the mode of coordination. The SO3 modes in the Raman spectra also show little variation. In the infrared spectra, there is a clear distinction between ionic (i.e. not coordinated) and coordinated forms of the methanesulfonate ion. This is manifested as a splitting of the asymmetric S-O stretch modes of the SO3 moiety. Unfortunately, no further differentiation between the various modes of coordination: unidentate, bidentate etc … is possible with the compounds examined. While it is likely that such a distinction could be made, this will require a much larger dataset of compounds for which both structural and spectroscopic data are available than that available here.

All substituted nickel porphyrins are highly nonplanar

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

Shelnutt, J.A.; Song, X.Z.; Jentzen, W.

1996-12-31

X-ray crystallographic and resonance Raman studies show that only un-substituted Ni porphine is planar in solution; all substituted Ni porphyrin derivatives either are nonplanar or exist as a mixture of planar and nonplanar conformers in solution. Recent modifications in a molecular mechanics force field improve the ability the MM calculations to predict the X-ray structures of porphyrins and also the planar-nonplanar conformational equilibria in many cases. Calculations using the new force field suggests that all geoporphyrins will be highly nonplanar, especially those having meso substituents. The nonplanarity is expected to influence properties such as solubility and metallation/dematallation reactions. Further, amore » method of quantifying these nonplanar structures has been devised; any porphyrin structure can be decomposed into displacements along the out-of-plane normal coordinates. However, usually distortions along only the lowest-frequency normal modes of each symmetry type are required to adequately describe the structure. The lowest-frequency normal coordinates of b{sub lu}, a{sub 2u}, b{sub 2u}, and e{sub g} symmetries correspond to commonly observed symmetric distortions called ruffling (ruf), doming(dom), saddling (sad), and waving (wav(x), wav(y)). The application of this structural decomposition method to several problems including the influences of steric crowding and protein folding on porphyrin conformation will be described.« less

Geometric transformations of optical orbital angular momentum spatial modes

NASA Astrophysics Data System (ADS)

He, Rui; An, Xin

2018-02-01

With the aid of the bosonic mode conversions in two different coordinate frames, we show that (1) the coordinate eigenstate is exactly the EPR entangled state representation, and (2) the Laguerre-Gaussian (LG) mode is exactly the wave function of the common eigenvector of the orbital angular momentum and the total photon number operator. Moreover, by using the conversion of the bosonic modes, theWigner representation of the LG mode can be obtained directly. It provides an alternative to the method of Simon and Agarwal.

Improvements in Block-Krylov Ritz Vectors and the Boundary Flexibility Method of Component Synthesis

NASA Technical Reports Server (NTRS)

Carney, Kelly Scott

1997-01-01

A method of dynamic substructuring is presented which utilizes a set of static Ritz vectors as a replacement for normal eigenvectors in component mode synthesis. This set of Ritz vectors is generated in a recurrence relationship, proposed by Wilson, which has the form of a block-Krylov subspace. The initial seed to the recurrence algorithm is based upon the boundary flexibility vectors of the component. Improvements have been made in the formulation of the initial seed to the Krylov sequence, through the use of block-filtering. A method to shift the Krylov sequence to create Ritz vectors that will represent the dynamic behavior of the component at target frequencies, the target frequency being determined by the applied forcing functions, has been developed. A method to terminate the Krylov sequence has also been developed. Various orthonormalization schemes have been developed and evaluated, including the Cholesky/QR method. Several auxiliary theorems and proofs which illustrate issues in component mode synthesis and loss of orthogonality in the Krylov sequence have also been presented. The resulting methodology is applicable to both fixed and free- interface boundary components, and results in a general component model appropriate for any type of dynamic analysis. The accuracy is found to be comparable to that of component synthesis based upon normal modes, using fewer generalized coordinates. In addition, the block-Krylov recurrence algorithm is a series of static solutions and so requires significantly less computation than solving the normal eigenspace problem. The requirement for less vectors to form the component, coupled with the lower computational expense of calculating these Ritz vectors, combine to create a method more efficient than traditional component mode synthesis.

Design Spectrum Analysis in NASTRAN

NASA Technical Reports Server (NTRS)

Butler, T. G.

1984-01-01

The utility of Design Spectrum Analysis is to give a mode by mode characterization of the behavior of a design under a given loading. The theory of design spectrum is discussed after operations are explained. User instructions are taken up here in three parts: Transient Preface, Maximum Envelope Spectrum, and RMS Average Spectrum followed by a Summary Table. A single DMAP ALTER packet will provide for all parts of the design spectrum operations. The starting point for getting a modal break-down of the response to acceleration loading is the Modal Transient rigid format. After eigenvalue extraction, modal vectors need to be isolated in the full set of physical coordinates (P-sized as opposed to the D-sized vectors in RF 12). After integration for transient response the results are scanned over the solution time interval for the peak values and for the times that they occur. A module called SCAN was written to do this job, that organizes these maxima into a diagonal output matrix. The maximum amplifier in each mode is applied to the eigenvector of each mode which then reveals the maximum displacements, stresses, forces and boundary reactions that the structure will experience for a load history, mode by mode. The standard NASTRAN output processors have been modified for this task. It is required that modes be normalized to mass.

A theory for protein dynamics: Global anisotropy and a normal mode approach to local complexity

NASA Astrophysics Data System (ADS)

Copperman, Jeremy; Romano, Pablo; Guenza, Marina

2014-03-01

We propose a novel Langevin equation description for the dynamics of biological macromolecules by projecting the solvent and all atomic degrees of freedom onto a set of coarse-grained sites at the single residue level. We utilize a multi-scale approach where molecular dynamic simulations are performed to obtain equilibrium structural correlations input to a modified Rouse-Zimm description which can be solved analytically. The normal mode solution provides a minimal basis set to account for important properties of biological polymers such as the anisotropic global structure, and internal motion on a complex free-energy surface. This multi-scale modeling method predicts the dynamics of both global rotational diffusion and constrained internal motion from the picosecond to the nanosecond regime, and is quantitative when compared to both simulation trajectory and NMR relaxation times. Utilizing non-equilibrium sampling techniques and an explicit treatment of the free-energy barriers in the mode coordinates, the model is extended to include biologically important fluctuations in the microsecond regime, such as bubble and fork formation in nucleic acids, and protein domain motion. This work supported by the NSF under the Graduate STEM Fellows in K-12 Education (GK-12) program, grant DGE-0742540 and NSF grant DMR-0804145, computational support from XSEDE and ACISS.

An exact variational method to calculate vibrational energies of five atom molecules beyond the normal mode approach

DOE PAGES

Yu, Hua-Gen

2002-01-01

We present a full dimensional variational algorithm to calculate vibrational energies of penta-atomic molecules. The quantum mechanical Hamiltonian of the system for J=0 is derived in a set of orthogonal polyspherical coordinates in the body-fixed frame without any dynamical approximation. Moreover, the vibrational Hamiltonian has been obtained in an explicitly Hermitian form. Variational calculations are performed in a direct product discrete variable representation basis set. The sine functions are used for the radial coordinates, whereas the Legendre polynomials are employed for the polar angles. For the azimuthal angles, the symmetrically adapted Fourier–Chebyshev basis functions are utilized. The eigenvalue problem ismore » solved by a Lanczos iterative diagonalization algorithm. The preliminary application to methane is given. Ultimately, we made a comparison with previous results.« less

Inertial sensor and method of use

NASA Technical Reports Server (NTRS)

Gutierrez, Roman C. (Inventor); Tang, Tony K. (Inventor)

2003-01-01

The inertial sensor of the present invention utilizes a proof mass suspended from spring structures forming a nearly degenerate resonant structure into which a perturbation is introduced, causing a split in frequency of the two modes so that the mode shape become uniquely defined, and to the first order, remains orthogonal. The resonator is provided with a mass or inertia tensor with off-diagonal elements. These off-diagonal elements are large enough to change the mode shape of the two nearly degenerate modes from the original coordinate frame. The spring tensor is then provided with a compensating off-diagonal element, such that the mode shape is again defined in the original coordinate frame. The compensating off-diagonal element in the spring tensor is provided by a biasing voltage that softens certain elements in the spring tensor. Acceleration disturbs the compensation and the mode shape again changes from the original coordinate frame. By measuring the change in the mode shape, the acceleration is measured.

Structural characterization of tellurite glasses doped with transition metal oxides using Raman spectra and ab initio calculations.

PubMed

Mohamed, Tarek A; Shaltout, I; Al Yahyaei, K M

2006-05-01

Systems of iron tellurite glasses were prepared by melt quenching with compositions of [85%TeO2+5%Fe2O3+10%TMO], where transition metal oxides (TMO) are TiO2, V2O5, MnO, CoO, NiO and CuO. Furthermore, the main structural units of these samples have been characterized by means of Raman spectra (150-1200 cm(-1)) as well as wavenumber predictions by means of Gaussian 98 ab initio calculations for the proposed site symmetries of TeO4(4-) triagonal bipyramid (C2v) and Te2O7(6-) bridged tetrahedra (Cs and C1). Aided by normal coordinate analysis, calculated vibrational frequencies, Raman scattering activities, force constants in internal coordinates and potential energy distributions (PEDs), revised vibrational assignments for the fundamental modes have been proposed. The main structural features are correlated to the dominant units of triagonal bipyramid (tbp) or bridged tetrahedral (TeO3+1 binds to TeO3 through TeOTe bridge; corner sharing). Moreover, the Raman spectra of the investigated tellurites reflect a structural change from tbp (coordination number is four) to triagonal pyramidal (coordination number is three).

Multiobjective Decision Making Policies and Coordination Mechanisms in Hierarchical Organizations: Results of an Agent-Based Simulation

PubMed Central

2014-01-01

This paper analyses how different coordination modes and different multiobjective decision making approaches interfere with each other in hierarchical organizations. The investigation is based on an agent-based simulation. We apply a modified NK-model in which we map multiobjective decision making as adaptive walk on multiple performance landscapes, whereby each landscape represents one objective. We find that the impact of the coordination mode on the performance and the speed of performance improvement is critically affected by the selected multiobjective decision making approach. In certain setups, the performances achieved with the more complex multiobjective decision making approaches turn out to be less sensitive to the coordination mode than the performances achieved with the less complex multiobjective decision making approaches. Furthermore, we present results on the impact of the nature of interactions among decisions on the achieved performance in multiobjective setups. Our results give guidance on how to control the performance contribution of objectives to overall performance and answer the question how effective certain multiobjective decision making approaches perform under certain circumstances (coordination mode and interdependencies among decisions). PMID:25152926

A powder neutron diffraction study of the crystal structure of the fluoroperovskite NaMgF3 (neighborite) from 300 to 3.6 K

NASA Astrophysics Data System (ADS)

Mitchell, Roger H.; Alexander, Malcolm; Cranswick, Lachlan M. D.; Swainson, Ian P.

2007-12-01

The cell dimensions and crystal structures of the fluoroperovskite NaMgF3 (neighborite), synthesized by solid state methods, have been determined by powder neutron diffraction and Rietveld refinement over the temperature range 300 3.6 K using Pt metal as an internal standard for calibration of the neutron wavelength. These data show that Pbnm NaMgF3 does not undergo any phase transitions to structures of lower symmetry with decreasing temperature. The cell dimensions and atomic coordinates together with polyhedron volumes and distortion indices are given for Pbnm NaMgF3 at 25 K intervals from 300 to 3.6 K. Decreases in the a and c cell dimensions reach a saturation point at 50 K, whereas the b dimension becomes saturated at 150 K. The distortion of the structure of Pbnm NaMgF3 from the aristotype cubic Pmifmmodeexpandafterbarelseexpandafter\\=fi{3}m structure is described in terms of the tilting of the MgF6 octahedra according to the tilt scheme a - a - c + . With decreasing temperature the antiphase tilt ( a -) increases from 14.24° to 15.39°, whereas the in-phase tilt ( c + ) remains effectively constant at ˜10.7°. Changes in the tilt angles are insufficient to cause changes in the coordination sphere of Na that might induce a low temperature phase transition. The structure of Pbnm NaMgF3 is also described in terms of normal mode analysis and displacements of the condensed normal modes are compared with those of Pbnm KCaF3.

Vibrational quasi-degenerate perturbation theory with optimized coordinates: applications to ethylene and trans-1,3-butadiene.

PubMed

Yagi, Kiyoshi; Otaki, Hiroki

2014-02-28

A perturbative extension to optimized coordinate vibrational self-consistent field (oc-VSCF) is proposed based on the quasi-degenerate perturbation theory (QDPT). A scheme to construct the degenerate space (P space) is developed, which incorporates degenerate configurations and alleviates the divergence of perturbative expansion due to localized coordinates in oc-VSCF (e.g., local O-H stretching modes of water). An efficient configuration selection scheme is also implemented, which screens out the Hamiltonian matrix element between the P space configuration (p) and the complementary Q space configuration (q) based on a difference in their quantum numbers (λpq = ∑s|ps - qs|). It is demonstrated that the second-order vibrational QDPT based on optimized coordinates (oc-VQDPT2) smoothly converges with respect to the order of the mode coupling, and outperforms the conventional one based on normal coordinates. Furthermore, an improved, fast algorithm is developed for optimizing the coordinates. First, the minimization of the VSCF energy is conducted in a restricted parameter space, in which only a portion of pairs of coordinates is selectively transformed. A rational index is devised for this purpose, which identifies the important coordinate pairs to mix from others that may remain unchanged based on the magnitude of harmonic coupling induced by the transformation. Second, a cubic force field (CFF) is employed in place of a quartic force field, which bypasses intensive procedures that arise due to the presence of the fourth-order force constants. It is found that oc-VSCF based on CFF together with the pair selection scheme yields the coordinates similar in character to the conventional ones such that the final vibrational energy is affected very little while gaining an order of magnitude acceleration. The proposed method is applied to ethylene and trans-1,3-butadiene. An accurate, multi-resolution potential, which combines the MP2 and coupled-cluster with singles, doubles, and perturbative triples level of electronic structure theory, is generated and employed in the oc-VQDPT2 calculation to obtain the fundamental tones as well as selected overtones/combination tones coupled to the fundamentals through the Fermi resonance. The calculated frequencies of ethylene and trans-1,3-butadiene are found to be in excellent agreement with the experimental values with a mean absolute error of 8 and 9 cm(-1), respectively.

A boundary condition for layer to level ocean model interaction

NASA Astrophysics Data System (ADS)

Mask, A.; O'Brien, J.; Preller, R.

2003-04-01

A radiation boundary condition based on vertical normal modes is introduced to allow a physical transition between nested/coupled ocean models that are of differing vertical structure and/or differing physics. In this particular study, a fine resolution regional/coastal sigma-coordinate Naval Coastal Ocean Model (NCOM) has been successfully nested to a coarse resolution (in the horizontal and vertical) basin scale NCOM and a coarse resolution basin scale Navy Layered Ocean Model (NLOM). Both of these models were developed at the Naval Research Laboratory (NRL) at Stennis Space Center, Mississippi, USA. This new method, which decomposes the vertical structure of the models into barotropic and baroclinic modes, gives improved results in the coastal domain over Orlanski radiation boundary conditions for the test cases. The principle reason for the improvement is that each mode has the radiation boundary condition applied individually; therefore, the packet of information passing through the boundary is allowed to have multiple phase speeds instead of a single-phase speed. Allowing multiple phase speeds reduces boundary reflections, thus improving results.

Structural, electronic and vibrational properties of LaF3 according to density functional theory and Raman spectroscopy

NASA Astrophysics Data System (ADS)

Oreshonkov, A. S.; Roginskii, E. M.; Krylov, A. S.; Ershov, A. A.; Voronov, V. N.

2018-06-01

Crystal structure of LaF3 single crystal is refined in tysonite-type trigonal unit cell P c1 using density functional theory calculations and Raman spectroscopy. It is shown that trigonal structure with P c1 space group is more energy-efficient than hexagonal structure with space group P63 cm. Simulated Raman spectra obtained using LDA approximation is in much better agreement with experimental data than that obtained with PBE and PBEsol functionals of GGA. The calculated frequency value of silent mode B 2 in case of hexagonal structure P63 cm was found to be imaginary (unstable mode), thus the energy surface obtains negative curvature with respect to the corresponding normal coordinates of the mode which leads to instability of the hexagonal structure in harmonic approximation. The A 1g line at 214 cm‑1 in Raman spectra of LaF3 related to the translation of F2 ions along c axis can be connected with F2 ionic conductivity.

Vibronic bands in the HOMO-LUMO excitation of linear polyyne molecules

NASA Astrophysics Data System (ADS)

Wakabayashi, Tomonari; Wada, Yoriko; Iwahara, Naoya; Sato, Tohru

2013-04-01

Hydrogen-capped linear carbon chain molecules, namely polyynes H(C≡C)nH (n>=2), give rise to three excited states in the HOMO-LUMO excitation. Electric dipole transition from the ground state is fully allowed to one of the three excited states, while forbidden for the other two low-lying excited states. In addition to the strong absorption bands in the UV for the allowed transition, the molecules exhibit weak absorption and emission bands in the near UV and visible wavelength regions. The weak features are the vibronic bands in the forbidden transition. In this article, symmetry considerations are presented for the optical transitions in the centrosymmetric linear polyyne molecule. The argument includes Herzberg-Teller expansion for the state mixing induced by nuclear displacements along the normal coordinate of the molecule, intensity borrowing from fully allowed transitions, and inducing vibrational modes excited in the vibronic transition. The vibronic coupling considered here includes off-diagonal matrix elements for second derivatives along the normal coordinate. The vibronic selection rule for the forbidden transition is derived and associated with the transition moment with respect to the molecular axis. Experimental approaches are proposed for the assignment of the observed vibronic bands.

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

Zhang, Yingjie, E-mail: yzx@ansto.gov.au; Bhadbhade, Mohan; Karatchevtseva, Inna

Three new coordination polymers of uranium(VI) with pyromellitic acid (H{sub 4}btca) have been synthesized and structurally characterized. (ED)[(UO{sub 2})(btca)]·(DMSO)·3H{sub 2}O (1) (ED=ethylenediammonium; DMSO=dimethylsulfoxide) has a lamellar structure with intercalation of ED and DMSO. (NH{sub 4}){sub 2}[(UO{sub 2}){sub 6}O{sub 2}(OH){sub 6}(btca)]·~6H{sub 2}O (2) has a 3D framework built from 7-fold coordinated uranyl trinuclear units and btca ligands with 1D diamond-shaped channels (~8.5 Å×~8.6 Å). [(UO{sub 2}){sub 2}(H{sub 2}O)(btca)]·4H{sub 2}O (3) has a 3D network constructed by two types of 7-fold coordinated uranium polyhedron. The unique μ{sub 5}-coordination mode of btca in 3 enables the formation of 1D olive-shaped large channels (~4.5more » Å×~19 Å). Vibrational modes, thermal stabilities and fluorescence properties have been investigated. - Graphical abstract: Table of content: three new uranium(VI) coordination polymers with pyromellitic acid (H{sub 4}btca) have been synthesized via room temperature and hydrothermal synthesis methods, and structurally characterized. Two to three dimensional (3D) frameworks are revealed. All 3D frameworks have unique 1D large channels. Their vibrational modes, thermal stabilities and photoluminescence properties have been investigated. - Highlights: • Three new coordination polymers of U(VI) with pyromellitic acid (H{sub 4}btca). • Structures from a 2D layer to 3D frameworks with unique 1D channels. • Unusual µ{sub 5}-(η{sub 1}:η{sub 2}:η{sub 1}:η{sub 2:}η{sub 1}) coordination mode of btca ligand. • Vibrational modes, thermal stabilities and luminescent properties reported.« less

A Guided Tour of Mathematical Methods

NASA Astrophysics Data System (ADS)

Snieder, Roel

2009-04-01

1. Introduction; 2. Dimensional analysis; 3. Power series; 4. Spherical and cylindrical co-ordinates; 5. The gradient; 6. The divergence of a vector field; 7. The curl of a vector field; 8. The theorem of Gauss; 9. The theorem of Stokes; 10. The Laplacian; 11. Conservation laws; 12. Scale analysis; 13. Linear algebra; 14. The Dirac delta function; 15. Fourier analysis; 16. Analytic functions; 17. Complex integration; 18. Green's functions: principles; 19. Green's functions: examples; 20. Normal modes; 21. Potential theory; 22. Cartesian tensors; 23. Perturbation theory; 24. Asymptotic evaluation of integrals; 25. Variational calculus; 26. Epilogue, on power and knowledge; References.

Improvement of analytical dynamic models using modal test data

NASA Technical Reports Server (NTRS)

Berman, A.; Wei, F. S.; Rao, K. V.

1980-01-01

A method developed to determine maximum changes in analytical mass and stiffness matrices to make them consistent with a set of measured normal modes and natural frequencies is presented. The corrected model will be an improved base for studies of physical changes, boundary condition changes, and for prediction of forced responses. The method features efficient procedures not requiring solutions of the eigenvalue problem, and the ability to have more degrees of freedom than the test data. In addition, modal displacements are obtained for all analytical degrees of freedom, and the frequency dependence of the coordinate transformations is properly treated.

Self-consistent-field perturbation theory for the Schröautdinger equation

NASA Astrophysics Data System (ADS)

Goodson, David Z.

1997-06-01

A method is developed for using large-order perturbation theory to solve the systems of coupled differential equations that result from the variational solution of the Schröautdinger equation with wave functions of product form. This is a noniterative, computationally efficient way to solve self-consistent-field (SCF) equations. Possible applications include electronic structure calculations using products of functions of collective coordinates that include electron correlation, vibrational SCF calculations for coupled anharmonic oscillators with selective coupling of normal modes, and ab initio calculations of molecular vibration spectra without the Born-Oppenheimer approximation.

A modular BLSS simulation model

NASA Technical Reports Server (NTRS)

Rummel, John D.; Volk, Tyler

1987-01-01

A bioregenerative life support system (BLSS) for extraterrestrial use will be faced with coordination problems more acute than those in any ecosystem found on Earth. A related problem in BLSS design is providing an interface between the various life support processors, one that will allow for their coordination while still allowing for system expansion. A modular model is presented of a BLSS that interfaces system processors only with the material storage reservoirs, allowing those reservoirs to act as the principal buffers in the system and thus minimizing difficulties with processor coordination. The modular nature of the model allows independent development of the detailed submodels that exist within the model framework. Using this model, BLSS dynamics were investigated under normal conditions and under various failure modes. Partial and complete failures of various components, such as the waste processors or the plants themselves, drive transient responses in the model system, allowing the examination of the effectiveness of the system reservoirs as buffers. The results from simulations help to determine control strategies and BLSS design requirements. An evolved version could be used as an interactive control aid in a future BLSS.

Mode transition coordinated control for a compound power-split hybrid car

NASA Astrophysics Data System (ADS)

Wang, Chen; Zhao, Zhiguo; Zhang, Tong; Li, Mengna

2017-03-01

With a compound power-split transmission directly connected to the engine in hybrid cars, dramatic fluctuations in engine output torque result in noticeable jerks when the car is in mode transition from electric drive mode to hybrid drive mode. This study designed a mode transition coordinated control strategy, and verified that strategy's effectiveness with both simulations and experiments. Firstly, the mode transition process was analyzed, and ride comfort issues during the mode transition process were demonstrated. Secondly, engine ripple torque was modeled using the measured cylinder pumping pressure when the engine was not in operation. The complete dynamic plant model of the power-split hybrid car was deduced, and its effectiveness was validated by a comparison of experimental and simulation results. Thirdly, a coordinated control strategy was designed to determine the desired engine torque, motor torque, and the moment of fuel injection. Active damping control with two degrees of freedom, based on reference output shaft speed estimation, was designed to mitigate driveline speed oscillations. Carrier torque estimation based on transmission kinematics and dynamics was used to suppress torque disturbance during engine cranking. The simulation and experimental results indicate that the proposed strategy effectively suppressed vehicle jerks and improved ride comfort during mode transition.

'Unconventional' coordination chemistry by metal chelating fragments in a metalloprotein active site.

PubMed

Martin, David P; Blachly, Patrick G; Marts, Amy R; Woodruff, Tessa M; de Oliveira, César A F; McCammon, J Andrew; Tierney, David L; Cohen, Seth M

2014-04-09

The binding of three closely related chelators: 5-hydroxy-2-methyl-4H-pyran-4-thione (allothiomaltol, ATM), 3-hydroxy-2-methyl-4H-pyran-4-thione (thiomaltol, TM), and 3-hydroxy-4H-pyran-4-thione (thiopyromeconic acid, TPMA) to the active site of human carbonic anhydrase II (hCAII) has been investigated. Two of these ligands display a monodentate mode of coordination to the active site Zn(2+) ion in hCAII that is not recapitulated in model complexes of the enzyme active site. This unprecedented binding mode in the hCAII-thiomaltol complex has been characterized by both X-ray crystallography and X-ray spectroscopy. In addition, the steric restrictions of the active site force the ligands into a 'flattened' mode of coordination compared with inorganic model complexes. This change in geometry has been shown by density functional computations to significantly decrease the strength of the metal-ligand binding. Collectively, these data demonstrate that the mode of binding by small metal-binding groups can be significantly influenced by the protein active site. Diminishing the strength of the metal-ligand bond results in unconventional modes of metal coordination not found in typical coordination compounds or even carefully engineered active site models, and understanding these effects is critical to the rational design of inhibitors that target clinically relevant metalloproteins.

First-row transition metal complexes of ENENES ligands: the ability of the thioether donor to impact the coordination chemistry

DOE PAGES

Dub, Pavel A.; Scott, Brian L.; Gordon, John C.

2015-12-21

We report the reactions of two variants of ENENES ligands, E(CH 2) 2NH(CH) 2SR, where E = 4-morpholinyl, R = Ph (a), Bn (b) with MCl 2 (M = Mn, Fe, Co, Ni and Cu) in coordinating solvents (MeCN, EtOH) affords isolable complexes, whose magnetic susceptibility measurements suggest paramagnetism and a high-spin formulation. X-Ray diffraction studies of available crystals show that the ligand coordinates to the metal in either a bidentate κ 2[N,N'] or tridentate κ 3[N,N',S] fashion, depending on the nature of ligand and/or identity of the metal atom. In the case of a less basic SPh moiety, amore » bidentate coordination mode was identified for harder metals (Mn, Fe), whereas a tridentate coordination mode was identified in the case of a more basic SBn moiety with softer metals (Ni, Cu). In the intermediate case of Co, ligands a and b coordinate via κ 2[N,N'] and κ 3[N,N',S] coordination modes, which can be conveniently predicted by DFT calculations. Finally, for the softest metal (Cu), ligand a coordinates in a κ 3[N,N',S] fashion.« less

Conversion of the high-mode solitons in strongly nonlocal nonlinear media

NASA Astrophysics Data System (ADS)

Zhang, Xiaping

2017-01-01

The conversion of high-mode solitons propagating in Strongly Nonlocal Nonlinear Media (SNNM) in three coordinate systems, namely, the elliptic coordinate system, the rectangular coordinate system and the cylindrical coordinate system, based on the Snyder-Mitchell Model that describes the paraxial beam propagating in SNNM, is discussed. Through constituting the trial solution with modulating the Gaussian beam by Ince polynomials, the closed-solution of Gaussian beams in elliptic coordinate is accessed. The Ince-Gaussian (IG) beams constitute the exact and continuous transition modes between Hermite-Gaussian beams and Laguerre-Gaussian (LG) beams, which is controlled by the elliptic parameter. The conditions of conversion in the three types of solitons are given in relation to the Gouy phase invariability in stable propagation. The profiles of the IG breather at a different propagating distance are numerically obtained, and the conversions of a few IG solitons are illustrated. The difference between the IG soliton and the corresponding LG soliton is remarkable from the Poynting vector and phase plots at their profiles along the propagating axis.

Practical Methods for Including Torsional Anharmonicity in Thermochemical Calculations on Complex Molecules: The Internal-Coordinate Multi-Structural Approximation

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

Zheng, J.; Yu, T.; Papajak, E.

2011-01-01

Many methods for correcting harmonic partition functions for the presence of torsional motions employ some form of one-dimensional torsional treatment to replace the harmonic contribution of a specific normal mode. However, torsions are often strongly coupled to other degrees of freedom, especially other torsions and low-frequency bending motions, and this coupling can make assigning torsions to specific normal modes problematic. Here, we present a new class of methods, called multi-structural (MS) methods, that circumvents the need for such assignments by instead adjusting the harmonic results by torsional correction factors that are determined using internal coordinates. We present three versions ofmore » the MS method: (i) MS-AS based on including all structures (AS), i.e., all conformers generated by internal rotations; (ii) MS-ASCB based on all structures augmented with explicit conformational barrier (CB) information, i.e., including explicit calculations of all barrier heights for internal-rotation barriers between the conformers; and (iii) MS-RS based on including all conformers generated from a reference structure (RS) by independent torsions. In the MS-AS scheme, one has two options for obtaining the local periodicity parameters, one based on consideration of the nearly separable limit and one based on strongly coupled torsions. The latter involves assigning the local periodicities on the basis of Voronoi volumes. The methods are illustrated with calculations for ethanol, 1-butanol, and 1-pentyl radical as well as two one-dimensional torsional potentials. The MS-AS method is particularly interesting because it does not require any information about conformational barriers or about the paths that connect the various structures.« less

Practical methods for including torsional anharmonicity in thermochemical calculations on complex molecules: the internal-coordinate multi-structural approximation.

PubMed

Zheng, Jingjing; Yu, Tao; Papajak, Ewa; Alecu, I M; Mielke, Steven L; Truhlar, Donald G

2011-06-21

Many methods for correcting harmonic partition functions for the presence of torsional motions employ some form of one-dimensional torsional treatment to replace the harmonic contribution of a specific normal mode. However, torsions are often strongly coupled to other degrees of freedom, especially other torsions and low-frequency bending motions, and this coupling can make assigning torsions to specific normal modes problematic. Here, we present a new class of methods, called multi-structural (MS) methods, that circumvents the need for such assignments by instead adjusting the harmonic results by torsional correction factors that are determined using internal coordinates. We present three versions of the MS method: (i) MS-AS based on including all structures (AS), i.e., all conformers generated by internal rotations; (ii) MS-ASCB based on all structures augmented with explicit conformational barrier (CB) information, i.e., including explicit calculations of all barrier heights for internal-rotation barriers between the conformers; and (iii) MS-RS based on including all conformers generated from a reference structure (RS) by independent torsions. In the MS-AS scheme, one has two options for obtaining the local periodicity parameters, one based on consideration of the nearly separable limit and one based on strongly coupled torsions. The latter involves assigning the local periodicities on the basis of Voronoi volumes. The methods are illustrated with calculations for ethanol, 1-butanol, and 1-pentyl radical as well as two one-dimensional torsional potentials. The MS-AS method is particularly interesting because it does not require any information about conformational barriers or about the paths that connect the various structures.

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

Vidmer, Alexandre, E-mail: alexandre@vidmer.com; Sclauzero, Gabriele; Pasquarello, Alfredo

The infrared absorption spectra of jennite, tobermorite 14 Å, anomalous tobermorite 11 Å, and normal tobermorite 11 Å are simulated within a density-functional-theory scheme. The atomic coordinates and the cell parameters are optimized resulting in structures which agree with previous studies. The vibrational frequencies and modes are obtained for each mineral. The vibrational density of states is analyzed through extensive projections on silicon tetrahedra, oxygen atoms, OH groups, and water molecules. The coupling with the electric field is achieved through the use of density functional perturbation theory, which yields Born effective charges and dielectric constants. The simulated absorption spectra reproducemore » well the experimental spectra, thereby allowing for a detailed interpretation of the spectral features in terms of the underlying vibrational modes. In the far-infrared part of the absorption spectra, the interplay between Ca and Si related vibrations leads to differences which are sensitive to the calcium/silicon ratio of the mineral.« less

Vibrational quasi-degenerate perturbation theory with optimized coordinates: Applications to ethylene and trans-1,3-butadiene

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

Yagi, Kiyoshi, E-mail: kiyoshi.yagi@riken.jp; Otaki, Hiroki

A perturbative extension to optimized coordinate vibrational self-consistent field (oc-VSCF) is proposed based on the quasi-degenerate perturbation theory (QDPT). A scheme to construct the degenerate space (P space) is developed, which incorporates degenerate configurations and alleviates the divergence of perturbative expansion due to localized coordinates in oc-VSCF (e.g., local O–H stretching modes of water). An efficient configuration selection scheme is also implemented, which screens out the Hamiltonian matrix element between the P space configuration (p) and the complementary Q space configuration (q) based on a difference in their quantum numbers (λ{sub pq} = ∑{sub s}|p{sub s} − q{sub s}|). Itmore » is demonstrated that the second-order vibrational QDPT based on optimized coordinates (oc-VQDPT2) smoothly converges with respect to the order of the mode coupling, and outperforms the conventional one based on normal coordinates. Furthermore, an improved, fast algorithm is developed for optimizing the coordinates. First, the minimization of the VSCF energy is conducted in a restricted parameter space, in which only a portion of pairs of coordinates is selectively transformed. A rational index is devised for this purpose, which identifies the important coordinate pairs to mix from others that may remain unchanged based on the magnitude of harmonic coupling induced by the transformation. Second, a cubic force field (CFF) is employed in place of a quartic force field, which bypasses intensive procedures that arise due to the presence of the fourth-order force constants. It is found that oc-VSCF based on CFF together with the pair selection scheme yields the coordinates similar in character to the conventional ones such that the final vibrational energy is affected very little while gaining an order of magnitude acceleration. The proposed method is applied to ethylene and trans-1,3-butadiene. An accurate, multi-resolution potential, which combines the MP2 and coupled-cluster with singles, doubles, and perturbative triples level of electronic structure theory, is generated and employed in the oc-VQDPT2 calculation to obtain the fundamental tones as well as selected overtones/combination tones coupled to the fundamentals through the Fermi resonance. The calculated frequencies of ethylene and trans-1,3-butadiene are found to be in excellent agreement with the experimental values with a mean absolute error of 8 and 9 cm{sup −1}, respectively.« less

Normal modes of the shallow water system on the cubed sphere

NASA Astrophysics Data System (ADS)

Kang, H. G.; Cheong, H. B.; Lee, C. H.

2017-12-01

Spherical harmonics expressed as the Rossby-Haurwitz waves are the normal modes of non-divergent barotropic model. Among the normal modes in the numerical models, the most unstable mode will contaminate the numerical results, and therefore the investigation of normal mode for a given grid system and a discretiztaion method is important. The cubed-sphere grid which consists of six identical faces has been widely adopted in many atmospheric models. This grid system is non-orthogonal grid so that calculation of the normal mode is quiet challenge problem. In the present study, the normal modes of the shallow water system on the cubed sphere discretized by the spectral element method employing the Gauss-Lobatto Lagrange interpolating polynomials as orthogonal basis functions is investigated. The algebraic equations for the shallow water equation on the cubed sphere are derived, and the huge global matrix is constructed. The linear system representing the eigenvalue-eigenvector relations is solved by numerical libraries. The normal mode calculated for the several horizontal resolution and lamb parameters will be discussed and compared to the normal mode from the spherical harmonics spectral method.

Advances/applications of MAGIC and SOS

NASA Astrophysics Data System (ADS)

Warren, Gary; Ludeking, Larry; Nguyen, Khanh; Smithe, David; Goplen, Bruce

1993-12-01

MAGIC and SOS have been applied to investigate a variety of accelerator-related devices. Examples include high brightness electron guns, beam-RF interactions in klystrons, cold-test modes in an RFQ and in RF sources, and a high-quality, flexible, electron gun with operating modes appropriate for gyrotrons, peniotrons, and other RF sources. Algorithmic improvements for PIC have been developed and added to MAGIC and SOS to facilitate these modeling efforts. Two new field algorithms allow improved control of computational numerical noise and selective control of harmonic modes in RF cavities. An axial filter in SOS accelerates simulations in cylindrical coordinates. The recent addition of an export/import feature now allows long devices to be modeled in sections. Interfaces have been added to receive electromagnetic field information from the Poisson group of codes and from EGUN and to send beam information to PARMELA for subsequent tracing of bunches through beam optics. Post-processors compute and display beam properties including geometric, normalized, and slice emittances, and phase-space parameters, and video. VMS, UNIX, and DOS versions are supported, with migration underway toward windows environments.

Representing and selecting vibrational angular momentum states for quasiclassical trajectory chemical dynamics simulations.

PubMed

Lourderaj, Upakarasamy; Martínez-Núñez, Emilio; Hase, William L

2007-10-18

Linear molecules with degenerate bending modes have states, which may be represented by the quantum numbers N and L. The former gives the total energy for these modes and the latter identifies their vibrational angular momentum jz. In this work, the classical mechanical analog of the N,L-quantum states is reviewed, and an algorithm is presented for selecting initial conditions for these states in quasiclassical trajectory chemical dynamics simulations. The algorithm is illustrated by choosing initial conditions for the N = 3 and L = 3 and 1 states of CO2. Applications of this algorithm are considered for initial conditions without and with zero-point energy (zpe) included in the vibrational angular momentum states and the C-O stretching modes. The O-atom motions in the x,y-plane are determined for these states from classical trajectories in Cartesian coordinates and are compared with the motion predicted by the normal-mode model. They are only in agreement for the N = L = 3 state without vibrational angular momentum zpe. For the remaining states, the Cartesian O-atom motions are considerably different from the elliptical motion predicted by the normal-mode model. This arises from bend-stretch coupling, including centrifugal distortion, in the Cartesian trajectories, which results in tubular instead of elliptical motion. Including zpe in the C-O stretch modes introduces considerable complexity into the O-atom motions for the vibrational angular momentum states. The short-time O-atom motions for these trajectories are highly irregular and do not appear to have any identifiable characteristics. However, the O-atom motions for trajectories integrated for substantially longer period of times acquire unique properties. With C-O stretch zpe included, the long-time O-atom motion becomes tubular for trajectories integrated to approximately 14 ps for the L = 3 states and to approximately 44 ps for the L = 1 states.

Utilization of mixed ligands to construct diverse Ni(II)-coordination polymers based on terphenyl-2,2‧,4,4‧-tetracarboxylic acid and varied N-donor co-ligands

NASA Astrophysics Data System (ADS)

Wang, Chao; Zhao, Jun; Xia, Liang; Wu, Xue-Qian; Wang, Jian-Fang; Dong, Wen-Wen; Wu, Ya-Pan

2016-06-01

Three new coordination polymers, namely, {[Ni(H2L)(bix)(H2O)2]·2h2O}n (1), {[Ni(HL)(Hdpa)(H2O)2]·H2O}n (2), {[Ni(L)0.5(bpp)(H2O)]·H2O}n (3) (H4L=terphenyl-2,2‧,4,4‧-tetracarboxylic acid; bix=1,4-bis(imidazol-1-ylmethyl)benzene; dpa =4,4‧-dipyridylamine; bpp=1,3-bis(4-pyridyl)propane), based on rigid H4L ligand and different N-donor co-ligands, have been synthesized under hydrothermal conditions. Compound 1 features a 3D 4-connected 66-dia-type framework with H4L ligand adopts a μ2-bridging mode with two symmetry-related carboxylate groups in μ1-η1:η0 monodentate mode. Compound 2 displays a 1D [Ni(HL)(Hdpa)]n ribbon chains motif, in which the H4L ligand adopts a μ2-bridging mode with two carboxylate groups in μ1-η1:η1 and μ1-η1:η0 monodentate modes, while 3 possesses a (4,4)-connected 3D frameworks with bbf topology, with H4L ligand displays a μ4-bridging coordination mode. The H4L ligand displays not only different deprotonated forms but also diverse coordination modes and conformations. The structural diversities among 1-3 have been carefully discussed, and the roles of N-donor co-ligands in the self-assembly of coordination polymers have been well documented.

A Guided Tour of Mathematical Methods for the Physical Sciences

NASA Astrophysics Data System (ADS)

Snieder, Roel; van Wijk, Kasper

2015-05-01

1. Introduction; 2. Dimensional analysis; 3. Power series; 4. Spherical and cylindrical coordinates; 5. Gradient; 6. Divergence of a vector field; 7. Curl of a vector field; 8. Theorem of Gauss; 9. Theorem of Stokes; 10. The Laplacian; 11. Scale analysis; 12. Linear algebra; 13. Dirac delta function; 14. Fourier analysis; 15. Analytic functions; 16. Complex integration; 17. Green's functions: principles; 18. Green's functions: examples; 19. Normal modes; 20. Potential-field theory; 21. Probability and statistics; 22. Inverse problems; 23. Perturbation theory; 24. Asymptotic evaluation of integrals; 25. Conservation laws; 26. Cartesian tensors; 27. Variational calculus; 28. Epilogue on power and knowledge.

Theoretical study on the vibrational spectra of methoxy- and formyl-dihydroxy- trans-stilbenes and their hydrolytic equilibria

NASA Astrophysics Data System (ADS)

Molnár, Viktor; Billes, Ferenc; Tyihák, Ernő; Mikosch, Hans

2008-02-01

Compounds formed by exchanging one of the resveratrol hydroxy groups to methoxy or formyl groups are biologically important. Quantum chemical DFT calculations were applied for the simulation of some of their properties. Their optimized structures and charge distributions were computed. Based on the calculated vibrational force constants and optimized molecular structure infrared and Raman spectra were calculated. The characteristics of the vibrational modes were determined by normal coordinate analysis. Applying the calculated thermodynamic functions also for resveratrol, methanol, formaldehyde and water, thermodynamic equilibria were calculated for the equilibria between resveratrol and its methyl and formyl substituted derivatives, respectively.

A theoretical study of the dynamic behavior of alkane hydroxylation by a compound I model of cytochrome P450.

PubMed

Yoshizawa, K; Kamachi, T; Shiota, Y

2001-10-10

Dynamic aspects of alkane hydroxylation mediated by Compound I of cytochrome P450 are discussed from classical trajectory calculations at the B3LYP level of density functional theory. The nuclei of the reacting system are propagated from a transition state to a reactant or product direction according to classical dynamics on a Born-Oppenheimer potential energy surface. Geometric and energetic changes in both low-spin doublet and high-spin quartet states are followed along the ethane to ethanol reaction pathway, which is partitioned into two chemical steps: the first is the H-atom abstraction from ethane by the iron-oxo species of Compound I and the second is the rebound step in which the resultant iron-hydroxo complex and the ethyl radical intermediate react to form the ethanol complex. Molecular vibrations of the C-H bond being dissociated and the O-H bond being formed are significantly activated before and after the transition state, respectively, in the H-atom abstraction. The principal reaction coordinate that can represent the first chemical step is the C-H distance or the O-H distance while other geometric parameters remain almost unchanged. The rebound process begins with the iron-hydroxo complex and the ethyl radical intermediate and ends with the formation of the ethanol complex, the essential process in this reaction being the formation of the C-O bond. The H-O-Fe-C dihedral angle corresponds to the principal reaction coordinate for the rebound step. When sufficient kinetic energy is supplied to this rotational mode, the rebound process should efficiently take place. Trajectory calculations suggest that about 200 fs is required for the rebound process under specific initial conditions, in which a small amount of kinetic energy (0.1 kcal/mol) is supplied to the transition state exactly along the reaction coordinate. An important issue about which normal mode of vibration is activated during the hydroxylation reaction is investigated in detail from trajectory calculations. A large part of the kinetic energy is distributed to the C-H and O-H stretching modes before and after the transition state for the H-atom abstraction, respectively, and a small part of the kinetic energy is distributed to the Fe-O and Fe-S stretching modes and some characteristic modes of the porphyrin ring. The porphyrin marker modes of nu(3) and nu(4) that explicitly involve Fe-N stretching motion are effectively enhanced in the hydroxylation reaction. These vibrational modes of the porphyrin ring can play an important role in the energy transfer during the enzymatic process.

Multi-load Groups Coordinated Load Control Strategy Considering Power Network Constraints

NASA Astrophysics Data System (ADS)

Liu, Meng; Zhao, Binchao; Wang, Jun; Zhang, Guohui; Wang, Xin

2017-05-01

Loads with energy storage property can actively participate in power balance for power systems, this paper takes air conditioner as a controllable load example, proposing a multi-load groups coordinated load control strategy considering power network constraints. Firstly, two load control modes considering recovery of load diversity are designed, blocking power oscillation of aggregated air conditioners. As the same time, air conditioner temperature setpoint recovery control strategy is presented to avoid power recovery peak. Considering inherent characteristics of two load control modes, an coordinated load control mode is designed by combining the both. Basing on this, a multi-load groups coordinated load control strategy is proposed. During the implementing of load control, power network constraints should be satisfied. An indice which can reflect the security of power system operating is defined. By minimizing its value through optimization, the change of air conditioning loads’ aggregated power on each load bus can be calculated. Simulations are conducted on an air conditioners group and New England 10-generator 39-bus system, verifying the effectiveness of the proposed multi-load groups coordinated load control strategy considering power network constraints.

Interaction studies of human prion protein (HuPrP109-111: methionine-lysine-histidine) tripeptide model with transition metal cations.

PubMed

Pitchumani Violet Mary, C; Shankar, R; Vijayakumar, S; Kolandaivel, P

2016-09-01

In the present study, the coordination bonds between the Methionine-Lysine-Histidine (Ac-MKH-NHMe) tripeptide model associated with the fifth metal binding site, which triggers the β-sheet formation of human prion protein and the divalent metal cations such as Mn(2+), Cu(2+) and Zn(2+) were studied using B3LYP and M052X levels of theory with LANL2DZ basis set. For each transition divalent metal cation, three different coordination modes (4N, 3NO, and 2NSO) were analyzed. The present result reveals that overall structural parameters of MKH model tripeptide are altered due to the interaction of divalent metal cations. Among these three coordination modes, the 4N-M(2)(+) and 4N2O-Mn(2+) complexes are found to have the larger interaction energy, MIA and deformation energies. The triply deprotonated coordination mode of the Ac-MKH-NHMe tripeptide transfers more amount of charge to the divalent metal cations than the dually and singly deprotonated complexes. Furthermore, the atoms in molecules (AIM) topological analysis confirm that, the interaction between the metal cations Mn(2+), Cu(2+) and Zn(2+) and Ac-MKH-NHMe tripeptide are electrostatic dominant and the coordination modes with triply deprotonation states possess larger electron density at their BCP corresponding to their coordination bonds. The electrostatic potential difference maps of the most stable 4N-M(2+) (M(2+)=Cu(2+) and Zn(2+)) and 4N2O-Mn(2+) reveals that, as the ionic radii of the metal ion increases, the delocalization charges localized on the metal cations are found to be decreased. The Infra-red stretching frequencies of NH, CH, and CH2 groups of each coordination complexes are observed with shift in their stretching frequencies. From these observations we conclude that, the transition divalent metal cations binding in 4N coordination mode will induce more conformational changes of the Prion protein. Copyright © 2016 Elsevier Inc. All rights reserved.

Normal mode study of the earth's rigid body motions

NASA Technical Reports Server (NTRS)

Chao, B. F.

1983-01-01

In this paper it is shown that the earth's rigid body (rb) motions can be represented by an analytical set of eigensolutions to the equation of motion for elastic-gravitational free oscillations. Thus each degree of freedom in the rb motion is associated with a rb normal mode. Cases of both nonrotating and rotating earth models are studied, and it is shown that the rb modes do incorporate neatly into the earth's system of normal modes of free oscillation. The excitation formula for the rb modes are also obtained, based on normal mode theory. Physical implications of the results are summarized and the fundamental differences between rb modes and seismic modes are emphasized. In particular, it is ascertained that the Chandler wobble, being one of the rb modes belonging to the rotating earth, can be studied using the established theory of normal modes.

Theoretical DFT study on spectroscopic signature and molecular dynamics of neurotransmitter and effect of hydrogen removal

NASA Astrophysics Data System (ADS)

Mukherjee, V.; Singh, N. P.; Yadav, R. A.

2013-04-01

Vibrational spectroscopic study has been made for the serotonin molecule and its deprotonated form. The Infrared and Raman spectra in optimum geometry of these two molecules are calculated using density functional theorem and the normal modes are assigned using potential energy distributions (PEDs) which are calculated using normal coordinate analysis method. The vibrational frequencies of these two molecules are reported and a comparison has been made. The effect of removal of the hydrogen atom from the serotonin molecule upon its geometry and vibrational frequencies are studied. Electronic structures of these two molecules are also studied using natural bond orbital (NBO) analysis. Theoretical Raman spectrum of serotonin at different exciting laser frequencies and at different temperatures are obtained and the results are discussed. Present study reveals that some wrong assignments had been made for serotonin molecule in earlier study.

The coordination patterns observed when two hands reach-to-grasp separate objects.

PubMed

Bingham, Geoffrey P; Hughes, Kirstie; Mon-Williams, Mark

2008-01-01

What determines coordination patterns when both hands reach to grasp separate objects at the same time? It is known that synchronous timing is preferred as the most stable mode of bimanual coordination. Nonetheless, normal unimanual prehension behaviour predicts asynchrony when the two hands reach towards unequal targets, with synchrony restricted to targets equal in size and distance. Additionally, sufficiently separated targets require sequential looking. Does synchrony occur in all cases because it is preferred in bimanual coordination or does asynchrony occur because of unimanual task constraints and the need for sequential looking? We investigated coordinative timing when participants (n = 8) moved their right (preferred) hand to the same object at a fixed distance but the left hand to objects of different width (3, 5, and 7 cm) and grip surface size (1, 2, and 3 cm) placed at different distances (20, 30, and 40 cm) over 270 randomised trials. The hand movements consisted of two components: (1) an initial component (IC) during which the hand reached towards the target while forming an appropriate grip aperture, stopping at (but not touching) the object; (2) a completion component (CC) during which the finger and thumb closed on the target. The two limbs started the IC together but did not interact until the deceleration phase when evidence of synchronisation began to appear. Nonetheless, asynchronous timing was present at the end of the IC and preserved through the CC even with equidistant targets. Thus, there was synchrony but requirements for visual information ultimately yielded asynchronous coordinative timing.

iMODFIT: efficient and robust flexible fitting based on vibrational analysis in internal coordinates.

PubMed

Lopéz-Blanco, José Ramón; Chacón, Pablo

2013-11-01

Here, we employed the collective motions extracted from Normal Mode Analysis (NMA) in internal coordinates (torsional space) for the flexible fitting of atomic-resolution structures into electron microscopy (EM) density maps. The proposed methodology was validated using a benchmark of simulated cases, highlighting its robustness over the full range of EM resolutions and even over coarse-grained representations. A systematic comparison with other methods further showcased the advantages of this proposed methodology, especially at medium to lower resolutions. Using this method, computational costs and potential overfitting problems are naturally reduced by constraining the search in low-frequency NMA space, where covalent geometry is implicitly maintained. This method also effectively captures the macromolecular changes of a representative set of experimental test cases. We believe that this novel approach will extend the currently available EM hybrid methods to the atomic-level interpretation of large conformational changes and their functional implications. Copyright © 2013 Elsevier Inc. All rights reserved.

Normal mode analysis and applications in biological physics.

PubMed

Dykeman, Eric C; Sankey, Otto F

2010-10-27

Normal mode analysis has become a popular and often used theoretical tool in the study of functional motions in enzymes, viruses, and large protein assemblies. The use of normal modes in the study of these motions is often extremely fruitful since many of the functional motions of large proteins can be described using just a few normal modes which are intimately related to the overall structure of the protein. In this review, we present a broad overview of several popular methods used in the study of normal modes in biological physics including continuum elastic theory, the elastic network model, and a new all-atom method, recently developed, which is capable of computing a subset of the low frequency vibrational modes exactly. After a review of the various methods, we present several examples of applications of normal modes in the study of functional motions, with an emphasis on viral capsids.

BUFR TABLE B - WMO AND LOCAL (NCEP) DESCRIPTORS AS WELL AS THOSE AWAITING

Science.gov Websites

09 Reserved 0 10 Non-coordinate location (vertical) Height, altitude, pressure and derivatives . calibration method, wind profiler mode, radiance channel combinations, hardware configurations, etc. 0 26 Non -coordinate location (time) Defines time and time derivatives that are not coordinates 0 27 Non-coordinate

How Do Teachers Coordinate Their Work? A Framing Approach

ERIC Educational Resources Information Center

Dumay, Xavier

2014-01-01

Since the 1970s, schools have been characterized as loosely coupled systems, meaning that the teachers' work is weakly coordinated at the local level. Nonetheless, few studies have focused on the local variations of coordination modes, their sources and their nature. In this article, the process of local coordination of the teachers' work is…

Potential energy function for CH3+CH3 ⇆ C2H6: Attributes of the minimum energy path

NASA Astrophysics Data System (ADS)

Robertson, S. H.; Wardlaw, D. M.; Hirst, D. M.

1993-11-01

The region of the potential energy surface for the title reaction in the vicinity of its minimum energy path has been predicted from the analysis of ab initio electronic energy calculations. The ab initio procedure employs a 6-31G** basis set and a configuration interaction calculation which uses the orbitals obtained in a generalized valence bond calculation. Calculated equilibrium properties of ethane and of isolated methyl radical are compared to existing theoretical and experimental results. The reaction coordinate is represented by the carbon-carbon interatomic distance. The following attributes are reported as a function of this distance and fit to functional forms which smoothly interpolate between reactant and product values of each attribute: the minimum energy path potential, the minimum energy path geometry, normal mode frequencies for vibrational motion orthogonal to the reaction coordinate, a torsional potential, and a fundamental anharmonic frequency for local mode, out-of-plane CH3 bending (umbrella motion). The best representation is provided by a three-parameter modified Morse function for the minimum energy path potential and a two-parameter hyperbolic tangent switching function for all other attributes. A poorer but simpler representation, which may be satisfactory for selected applications, is provided by a standard Morse function and a one-parameter exponential switching function. Previous applications of the exponential switching function to estimate the reaction coordinate dependence of the frequencies and geometry of this system have assumed the same value of the range parameter α for each property and have taken α to be less than or equal to the ``standard'' value of 1.0 Å-1. Based on the present analysis this is incorrect: The α values depend on the property and range from ˜1.2 to ˜1.8 Å-1.

Local vibrational modes of the water dimer - Comparison of theory and experiment

NASA Astrophysics Data System (ADS)

Kalescky, R.; Zou, W.; Kraka, E.; Cremer, D.

2012-12-01

Local and normal vibrational modes of the water dimer are calculated at the CCSD(T)/CBS level of theory. The local H-bond stretching frequency is 528 cm-1 compared to a normal mode stretching frequency of just 143 cm-1. The adiabatic connection scheme between local and normal vibrational modes reveals that the lowering is due to mass coupling, a change in the anharmonicity, and coupling with the local HOH bending modes. The local mode stretching force constant is related to the strength of the H-bond whereas the normal mode stretching force constant and frequency lead to an erroneous underestimation of the H-bond strength.

Application of terahertz spectroscopy and theoretical calculation in dimethylurea isomers investigation

NASA Astrophysics Data System (ADS)

Zhao, Yonghong; Li, Zhi; Liu, Jianjun; Chen, Tao; Zhang, Huo; Qin, Binyi; Wu, Yifang

2018-03-01

The characteristic absorption spectra of two structural isomers of dimethylurea(DMU) in 0.6-1.8 THz region have been measured using terahertz time-domain spectroscopy (THZ-TDS) at room temperature. Significant differences have been found between their terahertz spectra and implied that the THZ-TDS is an effective means of identifying structural isomers. To simulate their spectra, calculations on single molecule and cluster of 1,1-DMU and 1,3-DMU were performed, and we found that the cluster calculations using DFT-D3 method are better to predict the experimental spectra. Using the normal mode as displacements in redundant internal coordinates and the GaussView program, most observed THz vibrational modes are assigned to bending and rocking modes related to the intermolecular hydrogen bonding interactions, and twisting mode of ethyl groups. The different spectral features of two isomers mainly arise from different intermolecular hydrogen bonds resulting from different atom arrangements in molecules and different molecule arrangements in crystals. Using the reduced-density-gradient (RDG) analysis, the positions and types of intermolecular hydrogen bonding interactions in 1,1-DMU and 1,3-DMU crystals are visualized. Therefore, we can confirm that THz-TDS can be used as an effective means for the recognition of structural isomers and detection of intermolecular hydrogen bonding interactions in these crystals.

Normalized Index of Synergy for Evaluating the Coordination of Motor Commands

PubMed Central

Togo, Shunta; Imamizu, Hiroshi

2015-01-01

Humans perform various motor tasks by coordinating the redundant motor elements in their bodies. The coordination of motor outputs is produced by motor commands, as well properties of the musculoskeletal system. The aim of this study was to dissociate the coordination of motor commands from motor outputs. First, we conducted simulation experiments where the total elbow torque was generated by a model of a simple human right and left elbow with redundant muscles. The results demonstrated that muscle tension with signal-dependent noise formed a coordinated structure of trial-to-trial variability of muscle tension. Therefore, the removal of signal-dependent noise effects was required to evaluate the coordination of motor commands. We proposed a method to evaluate the coordination of motor commands, which removed signal-dependent noise from the measured variability of muscle tension. We used uncontrolled manifold analysis to calculate a normalized index of synergy. Simulation experiments confirmed that the proposed method could appropriately represent the coordinated structure of the variability of motor commands. We also conducted experiments in which subjects performed the same task as in the simulation experiments. The normalized index of synergy revealed that the subjects coordinated their motor commands to achieve the task. Finally, the normalized index of synergy was applied to a motor learning task to determine the utility of the proposed method. We hypothesized that a large part of the change in the coordination of motor outputs through learning was because of changes in motor commands. In a motor learning task, subjects tracked a target trajectory of the total torque. The change in the coordination of muscle tension through learning was dominated by that of motor commands, which supported the hypothesis. We conclude that the normalized index of synergy can be used to evaluate the coordination of motor commands independently from the properties of the musculoskeletal system. PMID:26474043

Control logic for exhaust gas driven turbocharger

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

Adeff, G.A.

1991-12-31

This patent describes a method of controlling an exhaust gas driven turbocharger supplying charge air for an internal combustion engine powering vehicle, the turbocharger being adjustable from a normal mode to a power mode in which the charge air available to the engine during vehicle acceleration is increased over that available when the turbocharger is in the normal mode, the vehicle including engine power control means switchable by the vehicle operator from a normal mode to a power mode so that the vehicle operator may selectively elect either the normal mode or the power mode, comprising the steps of measuringmore » the speed of the vehicle, permitting the vehicle operator to elect either the power mode or the normal mode for a subsequent vehicle acceleration, and then adjusting the turbocharger to the power mode when the speed of the vehicle is less than a predetermined reference speed and the vehicle operator has elected to power mode to increase the charge air available to the engine and thereby increasing engine power on a subsequent acceleration of the vehicle.« less

Relaxation mode analysis and Markov state relaxation mode analysis for chignolin in aqueous solution near a transition temperature

NASA Astrophysics Data System (ADS)

Mitsutake, Ayori; Takano, Hiroshi

2015-09-01

It is important to extract reaction coordinates or order parameters from protein simulations in order to investigate the local minimum-energy states and the transitions between them. The most popular method to obtain such data is principal component analysis, which extracts modes of large conformational fluctuations around an average structure. We recently applied relaxation mode analysis for protein systems, which approximately estimates the slow relaxation modes and times from a simulation and enables investigations of the dynamic properties underlying the structural fluctuations of proteins. In this study, we apply this relaxation mode analysis to extract reaction coordinates for a system in which there are large conformational changes such as those commonly observed in protein folding/unfolding. We performed a 750-ns simulation of chignolin protein near its folding transition temperature and observed many transitions between the most stable, misfolded, intermediate, and unfolded states. We then applied principal component analysis and relaxation mode analysis to the system. In the relaxation mode analysis, we could automatically extract good reaction coordinates. The free-energy surfaces provide a clearer understanding of the transitions not only between local minimum-energy states but also between the folded and unfolded states, even though the simulation involved large conformational changes. Moreover, we propose a new analysis method called Markov state relaxation mode analysis. We applied the new method to states with slow relaxation, which are defined by the free-energy surface obtained in the relaxation mode analysis. Finally, the relaxation times of the states obtained with a simple Markov state model and the proposed Markov state relaxation mode analysis are compared and discussed.

Small massless excitations against a nontrivial background

NASA Astrophysics Data System (ADS)

Khariton, N. G.; Svetovoy, V. B.

1994-03-01

We propose a systematic approach for finding bosonic zero modes of nontrivial classical solutions in a gauge theory. The method allows us to find all the modes connected with the broken space-time and gauge symmetries. The ground state is supposed to be dependent on some space coordinates yα and independent of the rest of the coordinates xi. The main problem which is solved is how to construct the zero modes corresponding to the broken xiyα rotations in vacuum and which boundary conditions specify them. It is found that the rotational modes are typically singular at the origin or at infinity, but their energy remains finite. They behave as massless vector fields in x space. We analyze local and global symmetries affecting the zero modes. An algorithm for constructing the zero mode excitations is formulated. The main results are illustrated in the Abelian Higgs model with the string background.

Exploring the Common Dynamics of Homologous Proteins. Application to the Globin Family

PubMed Central

Maguid, Sandra; Fernandez-Alberti, Sebastian; Ferrelli, Leticia; Echave, Julian

2005-01-01

We present a procedure to explore the global dynamics shared between members of the same protein family. The method allows the comparison of patterns of vibrational motion obtained by Gaussian network model analysis. After the identification of collective coordinates that were conserved during evolution, we quantify the common dynamics within a family. Representative vectors that describe these dynamics are defined using a singular value decomposition approach. As a test case, the globin heme-binding family is considered. The two lowest normal modes are shown to be conserved within this family. Our results encourage the development of models for protein evolution that take into account the conservation of dynamical features. PMID:15749782

Large-scale comparison of protein essential dynamics from molecular dynamics simulations and coarse-grained normal mode analyses.

PubMed

Ahmed, Aqeel; Villinger, Saskia; Gohlke, Holger

2010-12-01

A large-scale comparison of essential dynamics (ED) modes from molecular dynamic simulations and normal modes from coarse-grained normal mode methods (CGNM) was performed on a dataset of 335 proteins. As CGNM methods, the elastic network model (ENM) and the rigid cluster normal mode analysis (RCNMA) were used. Low-frequency normal modes from ENM correlate very well with ED modes in terms of directions of motions and relative amplitudes of motions. Notably, a similar performance was found if normal modes from RCNMA were used, despite a higher level of coarse graining. On average, the space spanned by the first quarter of ENM modes describes 84% of the space spanned by the five ED modes. Furthermore, no prominent differences for ED and CGNM modes among different protein structure classes (CATH classification) were found. This demonstrates the general potential of CGNM approaches for describing intrinsic motions of proteins with little computational cost. For selected cases, CGNM modes were found to be more robust among proteins that have the same topology or are of the same homologous superfamily than ED modes. In view of recent evidence regarding evolutionary conservation of vibrational dynamics, this suggests that ED modes, in some cases, might not be representative of the underlying dynamics that are characteristic of a whole family, probably due to insufficient sampling of some of the family members by MD. Copyright © 2010 Wiley-Liss, Inc.

Improved Power System Stability Using Backtracking Search Algorithm for Coordination Design of PSS and TCSC Damping Controller.

PubMed

Niamul Islam, Naz; Hannan, M A; Mohamed, Azah; Shareef, Hussain

2016-01-01

Power system oscillation is a serious threat to the stability of multimachine power systems. The coordinated control of power system stabilizers (PSS) and thyristor-controlled series compensation (TCSC) damping controllers is a commonly used technique to provide the required damping over different modes of growing oscillations. However, their coordinated design is a complex multimodal optimization problem that is very hard to solve using traditional tuning techniques. In addition, several limitations of traditionally used techniques prevent the optimum design of coordinated controllers. In this paper, an alternate technique for robust damping over oscillation is presented using backtracking search algorithm (BSA). A 5-area 16-machine benchmark power system is considered to evaluate the design efficiency. The complete design process is conducted in a linear time-invariant (LTI) model of a power system. It includes the design formulation into a multi-objective function from the system eigenvalues. Later on, nonlinear time-domain simulations are used to compare the damping performances for different local and inter-area modes of power system oscillations. The performance of the BSA technique is compared against that of the popular particle swarm optimization (PSO) for coordinated design efficiency. Damping performances using different design techniques are compared in term of settling time and overshoot of oscillations. The results obtained verify that the BSA-based design improves the system stability significantly. The stability of the multimachine power system is improved by up to 74.47% and 79.93% for an inter-area mode and a local mode of oscillation, respectively. Thus, the proposed technique for coordinated design has great potential to improve power system stability and to maintain its secure operation.

Normal-mode selectivity in ultrafast Raman excitations in C60

NASA Astrophysics Data System (ADS)

Zhang, G. P.; George, Thomas F.

2006-01-01

Ultrafast Raman spectra are a powerful tool to probe vibrational excitations, but inherently they are not normal-mode specific. For a system as complicated as C60 , there is no general rule to target a specific mode. A detailed study presented here aims to investigate normal-mode selectivity in C60 by an ultrafast laser. To accurately measure mode excitation, we formally introduce the kinetic-energy-based normal-mode analysis which overcomes the difficulty with the strong lattice anharmonicity and relaxation. We first investigate the resonant excitation and find that mode selectivity is normally difficult to achieve. However, for off-resonant excitations, it is possible to selectively excite a few modes in C60 by properly choosing an optimal laser pulse duration, which agrees with previous experimental and theoretical findings. Going beyond the phenomenological explanation, our study shines new light on the origin of the optimal duration: The phase matching between the laser field and mode vibration determines which mode is strongly excited or suppressed. This finding is very robust and should be a useful guide for future experimental and theoretical studies in more complicated systems.

Normal mode selectivity in ultrafast Raman excitations in C60

NASA Astrophysics Data System (ADS)

Zhang, Guoping; George, Thomas F.

2006-05-01

Ultrafast Raman spectra are a powerful tool to probe vibrational excitations, but inherently they are not normal-mode specific. For a system as complicated as C60, there is no general rule to target a specific mode. A detailed study presented here aims to investigate normal mode selectivity in C60 by an ultrafast laser. To accurately measure mode excitation, we formally introduce the kinetic energy-based normal mode analysis which overcomes the difficulty with the strong lattice anharmonicity and relaxation. We first investigate the resonant excitation and find that mode selectivity is normally difficult to achieve. However, for off-resonant excitations, it is possible to selectively excite a few modes in C60 by properly choosing an optimal laser pulse duration, which agrees with previous experimental and theoretical findings. Going beyond the phenomenological explanation, our study shines new light on the origin of the optimal duration: The phase matching between laser field and mode vibration determines which mode is strongly excited or suppressed. This finding is very robust and may be a useful guide for future experimental and theoretical studies in more complicated systems.

Design of a linear projector for use with the normal modes of the GLAS 4th order GCM

NASA Technical Reports Server (NTRS)

Bloom, S. C.

1984-01-01

The design of a linear projector for use with the normal modes of a model of atmospheric circulation is discussed. A central element in any normal mode initialization scheme is the process by which a set of data fields - winds, temperatures or geopotentials, and surface pressures - are expressed ("projected') in terms of the coefficients of a model's normal modes. This process is completely analogous to the Fourier decomposition of a single field (indeed a FFT applied in the zonal direction is a part of the process). Complete separability in all three spatial dimensions is assumed. The basis functions for the modal expansion are given. An important feature of the normal modes is their coupling of the structures of different fields, thus a coefficient in a normal mode expansion would contain both mass and momentum information.

Comparative Investigation of Normal Modes and Molecular Dynamics of Hepatitis C NS5B Protein

NASA Astrophysics Data System (ADS)

Asafi, M. S.; Yildirim, A.; Tekpinar, M.

2016-04-01

Understanding dynamics of proteins has many practical implications in terms of finding a cure for many protein related diseases. Normal mode analysis and molecular dynamics methods are widely used physics-based computational methods for investigating dynamics of proteins. In this work, we studied dynamics of Hepatitis C NS5B protein with molecular dynamics and normal mode analysis. Principal components obtained from a 100 nanoseconds molecular dynamics simulation show good overlaps with normal modes calculated with a coarse-grained elastic network model. Coarse-grained normal mode analysis takes at least an order of magnitude shorter time. Encouraged by this good overlaps and short computation times, we analyzed further low frequency normal modes of Hepatitis C NS5B. Motion directions and average spatial fluctuations have been analyzed in detail. Finally, biological implications of these motions in drug design efforts against Hepatitis C infections have been elaborated.

A benchmark for reaction coordinates in the transition path ensemble

PubMed Central

2016-01-01

The molecular mechanism of a reaction is embedded in its transition path ensemble, the complete collection of reactive trajectories. Utilizing the information in the transition path ensemble alone, we developed a novel metric, which we termed the emergent potential energy, for distinguishing reaction coordinates from the bath modes. The emergent potential energy can be understood as the average energy cost for making a displacement of a coordinate in the transition path ensemble. Where displacing a bath mode invokes essentially no cost, it costs significantly to move the reaction coordinate. Based on some general assumptions of the behaviors of reaction and bath coordinates in the transition path ensemble, we proved theoretically with statistical mechanics that the emergent potential energy could serve as a benchmark of reaction coordinates and demonstrated its effectiveness by applying it to a prototypical system of biomolecular dynamics. Using the emergent potential energy as guidance, we developed a committor-free and intuition-independent method for identifying reaction coordinates in complex systems. We expect this method to be applicable to a wide range of reaction processes in complex biomolecular systems. PMID:27059559

Vibrational self-consistent field theory using optimized curvilinear coordinates.

PubMed

Bulik, Ireneusz W; Frisch, Michael J; Vaccaro, Patrick H

2017-07-28

A vibrational SCF model is presented in which the functions forming the single-mode functions in the product wavefunction are expressed in terms of internal coordinates and the coordinates used for each mode are optimized variationally. This model involves no approximations to the kinetic energy operator and does not require a Taylor-series expansion of the potential. The non-linear optimization of coordinates is found to give much better product wavefunctions than the limited variations considered in most previous applications of SCF methods to vibrational problems. The approach is tested using published potential energy surfaces for water, ammonia, and formaldehyde. Variational flexibility allowed in the current ansätze results in excellent zero-point energies expressed through single-product states and accurate fundamental transition frequencies realized by short configuration-interaction expansions. Fully variational optimization of single-product states for excited vibrational levels also is discussed. The highlighted methodology constitutes an excellent starting point for more sophisticated treatments, as the bulk characteristics of many-mode coupling are accounted for efficiently in terms of compact wavefunctions (as evident from the accurate prediction of transition frequencies).

Escape time, relaxation, and sticky states of a softened Henon-Heiles model: Low-frequency vibrational mode effects and glass relaxation

NASA Astrophysics Data System (ADS)

Toledo-Marín, J. Quetzalcóatl; Naumis, Gerardo G.

2018-04-01

Here we study the relaxation of a chain consisting of three masses joined by nonlinear springs and periodic conditions when the stiffness is weakened. This system, when expressed in their normal coordinates, yields a softened Henon-Heiles system. By reducing the stiffness of one low-frequency vibrational mode, a faster relaxation is enabled. This is due to a reduction of the energy barrier heights along the softened normal mode as well as for a widening of the opening channels of the energy landscape in configurational space. The relaxation is for the most part exponential, and can be explained by a simple flux equation. Yet, for some initial conditions the relaxation follows as a power law, and in many cases there is a regime change from exponential to power-law decay. We pinpoint the initial conditions for the power-law decay, finding two regions of sticky states. For such states, quasiperiodic orbits are found since almost for all components of the initial momentum orientation, the system is trapped inside two pockets of configurational space. The softened Henon-Heiles model presented here is intended as the simplest model in order to understand the interplay of rigidity, nonlinear interactions and relaxation for nonequilibrium systems such as glass-forming melts or soft matter. Our softened system can be applied to model β relaxation in glasses and suggest that local reorientational jumps can have an exponential and a nonexponential contribution for relaxation, the latter due to asymmetric molecules sticking in cages for certain orientations.

Wing Twist Measurements at the National Transonic Facility

NASA Technical Reports Server (NTRS)

Burner, Alpheus W.; Wahls, Richard A.; Goad, William K.

1996-01-01

A technique for measuring wing twist currently in use at the National Transonic Facility is described. The technique is based upon a single camera photogrammetric determination of two dimensional coordinates with a fixed (and known) third dimensional coordinate. The wing twist is found from a conformal transformation between wind-on and wind-off 2-D coordinates in the plane of rotation. The advantages and limitations of the technique as well as the rationale for selection of this particular technique are discussed. Examples are presented to illustrate run-to-run and test-to-test repeatability of the technique in air mode. Examples of wing twist in cryogenic nitrogen mode are also presented.

Computational aspects of the nonlinear normal mode initialization of the GLAS 4th order GCM

NASA Technical Reports Server (NTRS)

Navon, I. M.; Bloom, S. C.; Takacs, L.

1984-01-01

Using the normal modes of the GLAS 4th Order Model, a Machenhauer nonlinear normal mode initialization (NLNMI) was carried out for the external vertical mode using the GLAS 4th Order shallow water equations model for an equivalent depth corresponding to that associated with the external vertical mode. A simple procedure was devised which was directed at identifying computational modes by following the rate of increase of BAL sub M, the partial (with respect to the zonal wavenumber m) sum of squares of the time change of the normal mode coefficients (for fixed vertical mode index) varying over the latitude index L of symmetric or antisymmetric gravity waves. A working algorithm is presented which speeds up the convergence of the iterative Machenhauer NLNMI. A 24 h integration using the NLNMI state was carried out using both Matsuno and leap-frog time-integration schemes; these runs were then compared to a 24 h integration starting from a non-initialized state. The maximal impact of the nonlinear normal mode initialization was found to occur 6-10 hours after the initial time.

78 FR 73201 - National Institute of Mental Health; Notice of Meeting

Federal Register 2010, 2011, 2012, 2013, 2014

2013-12-05

... U.S.C. App.), notice is hereby given of a conference call of the Interagency Autism Coordinating... be publicly accessible in listen-only mode. Name of Committee: Interagency Autism Coordinating...: The conference call is free. Contact Person: Ms. Lina Perez, Office of Autism Research Coordination...

An efficient mode-splitting method for a curvilinear nearshore circulation model

USGS Publications Warehouse

Shi, Fengyan; Kirby, James T.; Hanes, Daniel M.

2007-01-01

A mode-splitting method is applied to the quasi-3D nearshore circulation equations in generalized curvilinear coordinates. The gravity wave mode and the vorticity wave mode of the equations are derived using the two-step projection method. Using an implicit algorithm for the gravity mode and an explicit algorithm for the vorticity mode, we combine the two modes to derive a mixed difference–differential equation with respect to surface elevation. McKee et al.'s [McKee, S., Wall, D.P., and Wilson, S.K., 1996. An alternating direction implicit scheme for parabolic equations with mixed derivative and convective terms. J. Comput. Phys., 126, 64–76.] ADI scheme is then used to solve the parabolic-type equation in dealing with the mixed derivative and convective terms from the curvilinear coordinate transformation. Good convergence rates are found in two typical cases which represent respectively the motions dominated by the gravity mode and the vorticity mode. Time step limitations imposed by the vorticity convective Courant number in vorticity-mode-dominant cases are discussed. Model efficiency and accuracy are verified in model application to tidal current simulations in San Francisco Bight.

Guided-mode interactions in thin films with surface corrugation

NASA Astrophysics Data System (ADS)

Seshadri, S. R.

1994-12-01

The guided modes in a thin-film planar dielectric waveguide sandwiched between a cover and a substrate (two different dielectrics) are considered. The interface between the cover and the film has a smooth corrugation in the longitudinal direction. For weak corrugations, the guided-mode interactions are investigated using the expansion in terms of ideal normal modes. A corresponding treament is given for the not-so-weak corrugations using the expansion in terms of local normal modes. The coupling coefficients are evaluated and reduced to simple forms. The theories are specialized for the treatment of contradirectional coupling between two guided modes taking place selectively in the neighborhood of the Bragg frequency. The coupled-mode equations governing the contradirectional interaction obtained from the local normal mode expansion procedure, in the limit of weak periodic corrugations, are identical to those deduced directly using the ideal normal mode expansion technique. The treatments for both the transverse electric and the transvers magnetic modes are included.

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

Wang, Chao; Zhao, Jun, E-mail: junzhao08@126.com; State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 35002

Three new coordination polymers, namely, {[Ni(H_2L)(bix)(H_2O)_2]·2h_2O}{sub n} (1), {[Ni(HL)(Hdpa)(H_2O)_2]·H_2O}{sub n} (2), {[Ni(L)_0_._5(bpp)(H_2O)]·H_2O}{sub n} (3) (H{sub 4}L=terphenyl-2,2′,4,4′-tetracarboxylic acid; bix=1,4-bis(imidazol-1-ylmethyl)benzene; dpa =4,4′-dipyridylamine; bpp=1,3-bis(4-pyridyl)propane), based on rigid H{sub 4}L ligand and different N-donor co-ligands, have been synthesized under hydrothermal conditions. Compound 1 features a 3D 4-connected 6{sup 6}-dia-type framework with H{sub 4}L ligand adopts a μ{sub 2}-bridging mode with two symmetry-related carboxylate groups in μ{sub 1}-η{sup 1}:η{sup 0} monodentate mode. Compound 2 displays a 1D [Ni(HL)(Hdpa)]{sub n} ribbon chains motif, in which the H{sub 4}L ligand adopts a μ{sub 2}-bridging mode with two carboxylate groups in μ{sub 1}-η{sup 1}:η{sup 1} and μ{sub 1}-η{supmore » 1}:η{sup 0} monodentate modes, while 3 possesses a (4,4)-connected 3D frameworks with bbf topology, with H{sub 4}L ligand displays a μ{sub 4}-bridging coordination mode. The H{sub 4}L ligand displays not only different deprotonated forms but also diverse coordination modes and conformations. The structural diversities among 1–3 have been carefully discussed, and the roles of N-donor co-ligands in the self-assembly of coordination polymers have been well documented. - Graphical abstract: Three nickel coordination polymers with different architectures based on mixed ligand system were synthesized and structurally characterized. Topology analyses indicate that 1 shows the 4-connected 6{sup 6}-dia net, 1D ribbon chains for 2 and 3D (4,4)-connected bbf network for 3. Display Omitted - Highlights: • Three Ni-based coordination polymers with distinct features have been prepared. • Compound 1 features a 3D 4-connected 66-dia-type framework, 2 displays a 1D [Ni(HL)(Hdpa)]{sub n} ribbon chains motif, while 3 possesses a (4,4)-connected 3D frameworks with bbf topology. • The “mixed ligand assembled” strategy is significant potential for network design.« less

Normalized modes at selected points without normalization

NASA Astrophysics Data System (ADS)

Kausel, Eduardo

2018-04-01

As every textbook on linear algebra demonstrates, the eigenvectors for the general eigenvalue problem | K - λM | = 0 involving two real, symmetric, positive definite matrices K , M satisfy some well-defined orthogonality conditions. Equally well-known is the fact that those eigenvectors can be normalized so that their modal mass μ =ϕT Mϕ is unity: it suffices to divide each unscaled mode by the square root of the modal mass. Thus, the normalization is the result of an explicit calculation applied to the modes after they were obtained by some means. However, we show herein that the normalized modes are not merely convenient forms of scaling, but that they are actually intrinsic properties of the pair of matrices K , M, that is, the matrices already "know" about normalization even before the modes have been obtained. This means that we can obtain individual components of the normalized modes directly from the eigenvalue problem, and without needing to obtain either all of the modes or for that matter, any one complete mode. These results are achieved by means of the residue theorem of operational calculus, a finding that is rather remarkable inasmuch as the residues themselves do not make use of any orthogonality conditions or normalization in the first place. It appears that this obscure property connecting the general eigenvalue problem of modal analysis with the residue theorem of operational calculus may have been overlooked up until now, but which has in turn interesting theoretical implications.Á

Reaching while standing in microgravity: a new postural solution to oversimplify movement control.

PubMed

Casellato, Claudia; Tagliabue, Michele; Pedrocchi, Alessandra; Papaxanthis, Charalambos; Ferrigno, Giancarlo; Pozzo, Thierry

2012-01-01

Many studies showed that both arm movements and postural control are characterized by strong invariants. Besides, when a movement requires simultaneous control of the hand trajectory and balance maintenance, these two movement components are highly coordinated. It is well known that the focal and postural invariants are individually tightly linked to gravity, much less is known about the role of gravity in their coordination. It is not clear whether the effect of gravity on different movement components is such as to keep a strong movement-posture coordination even in different gravitational conditions or whether gravitational information is necessary for maintaining motor synergism. We thus set out to analyze the movements of eleven standing subjects reaching for a target in front of them beyond arm's length in normal conditions and in microgravity. The results showed that subjects quickly adapted to microgravity and were able to successfully accomplish the task. In contrast to the hand trajectory, the postural strategy was strongly affected by microgravity, so to become incompatible with normo-gravity balance constraints. The distinct effects of gravity on the focal and postural components determined a significant decrease in their reciprocal coordination. This finding suggests that movement-posture coupling is affected by gravity, and thus, it does not represent a unique hardwired and invariant mode of control. Additional kinematic and dynamic analyses suggest that the new motor strategy corresponds to a global oversimplification of movement control, fulfilling the mechanical and sensory constraints of the microgravity environment.

Development of a methodology to coordinate and prioritize multimodal investment networks.

DOT National Transportation Integrated Search

2005-01-01

Across the nation, there are opportunities to improve coordination among transportation modal agencies, including aviation, transit, ports, highway, rail, pedestrian, and bicycle modes. Virginia's statewide multimodal transportation planning effort V...

Strike-parallel and strike-normal coordinate system around geometrically complicated rupture traces: use by NGA-West2 and further improvements

USGS Publications Warehouse

Spudich, Paul A.; Chiou, Brian

2015-01-01

We present a two-dimensional system of generalized coordinates for use with geometrically complex fault ruptures that are neither straight nor continuous. The coordinates are a generalization of the conventional strike-normal and strike-parallel coordinates of a single straight fault. The presented conventions and formulations are applicable to a single curved trace, as well as multiple traces representing the rupture of branching faults or noncontiguous faults. An early application of our generalized system is in the second round of the Next Generation of Ground-Motion Attenuation Model project for the Western United States (NGA-West2), where they were used in the characterization of the hanging-wall effects. We further improve the NGA-West2 strike-parallel formulation for multiple rupture traces with a more intuitive definition of the nominal strike direction. We also derive an analytical expression for the gradient of the generalized strike-normal coordinate. The direction of this gradient may be used as the strike-normal direction in the study of polarization effects on ground motions.

The role of myosin II in glioma invasion: A mathematical model

PubMed Central

Lee, Wanho; Lim, Sookkyung; Kim, Yangjin

2017-01-01

Gliomas are malignant tumors that are commonly observed in primary brain cancer. Glioma cells migrate through a dense network of normal cells in microenvironment and spread long distances within brain. In this paper we present a two-dimensional multiscale model in which a glioma cell is surrounded by normal cells and its migration is controlled by cell-mechanical components in the microenvironment via the regulation of myosin II in response to chemoattractants. Our simulation results show that the myosin II plays a key role in the deformation of the cell nucleus as the glioma cell passes through the narrow intercellular space smaller than its nuclear diameter. We also demonstrate that the coordination of biochemical and mechanical components within the cell enables a glioma cell to take the mode of amoeboid migration. This study sheds lights on the understanding of glioma infiltration through the narrow intercellular spaces and may provide a potential approach for the development of anti-invasion strategies via the injection of chemoattractants for localization. PMID:28166231

The interplanetary shock of September 24, 1998: Arrival at Earth

NASA Astrophysics Data System (ADS)

Russell, C. T.; Wang, Y. L.; Raeder, J.; Tokar, R. L.; Smith, C. W.; Ogilvie, K. W.; Lazarus, A. J.; Lepping, R. P.; Szabo, A.; Kawano, H.; Mukai, T.; Savin, S.; Yermolaev, Y. I.; Zhou, X.-Y.; Tsurutani, B. T.

2000-11-01

At close to 2345 UT on September 24, 1998, the magnetosphere was suddenly compressed by the passage of an interplanetary shock. In order to properly interpret the magnetospheric events triggered by the arrival of this shock, we calculate the orientation of the shock, its velocity, and its estimated time of arrival at the nose of the magnetosphere. Our best fit shock normal has an orientation of (-0.981 -0.157 -0.112) in solar ecliptic coordinates, a speed of 769 km/s, and an arrival time of 2344:19 at the magnetopause at 10 RE. Since measurements of the solar wind and interplanetary magnetic field are available from multiple spacecraft, we can compare several different techniques of shock-normal determination. Of the single spacecraft techniques the magnetic coplanarity solution is most accurate and the mixed mode solution is of lesser accuracy. Uncertainty in the timing and location of the IMP 8 spacecraft limits the accuracy of solutions using the time of arrival at the position of IMP 8.

Exact mode volume and Purcell factor of open optical systems

NASA Astrophysics Data System (ADS)

Muljarov, E. A.; Langbein, W.

2016-12-01

The Purcell factor quantifies the change of the radiative decay of a dipole in an electromagnetic environment relative to free space. Designing this factor is at the heart of photonics technology, striving to develop ever smaller or less lossy optical resonators. The Purcell factor can be expressed using the electromagnetic eigenmodes of the resonators, introducing the notion of a mode volume for each mode. This approach allows an analytic treatment, reducing the Purcell factor and other observables to sums over eigenmode resonances. Calculating the mode volumes requires a correct normalization of the modes. We introduce an exact normalization of modes, not relying on perfectly matched layers. We present an analytic theory of the Purcell effect based on this exact mode normalization and the resulting effective mode volume. We use a homogeneous dielectric sphere in vacuum, which is analytically solvable, to exemplify these findings. We furthermore verify the applicability of the normalization to numerically determined modes of a finite dielectric cylinder.

Multi-muscle synergies in an unusual postural task: quick shear force production.

PubMed

Robert, Thomas; Zatsiorsky, Vladimir M; Latash, Mark L

2008-05-01

We considered a hypothetical two-level hierarchy participating in the control of vertical posture. The framework of the uncontrolled manifold (UCM) hypothesis was used to explore the muscle groupings (M-modes) and multi-M-mode synergies involved in the stabilization of a time profile of the shear force in the anterior-posterior direction. Standing subjects were asked to produce pulses of shear force into a target using visual feedback while trying to minimize the shift of the center of pressure (COP). Principal component analysis applied to integrated muscle activation indices identified three M-modes. The composition of the M-modes was similar across subjects and the two directions of the shear force pulse. It differed from the composition of M-modes described in earlier studies of more natural actions associated with large COP shifts. Further, the trial-to-trial M-mode variance was partitioned into two components: one component that does not affect a particular performance variable (V(UCM)), and its orthogonal component (V(ORT)). We argued that there is a multi-M-mode synergy stabilizing this particular performance variable if V(UCM) is higher than V(ORT). Overall, we found a multi-M-mode synergy stabilizing both shear force and COP coordinate. For the shear force, this synergy was strong for the backward force pulses and nonsignificant for the forward pulses. An opposite result was found for the COP coordinate: the synergy was stronger for the forward force pulses. The study shows that M-mode composition can change in a task-specific way and that two different performance variables can be stabilized using the same set of elemental variables (M-modes). The different dependences of the ΔV indices for the shear force and COP coordinate on the force pulse direction supports applicability of the principle of superposition (separate controllers for different performance variables) to the control of different mechanical variables in postural tasks. The M-mode composition allows a natural mechanical interpretation.

Tuning metal–carboxylate coordination in crystalline metal–organic frameworks through surfactant media

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

Gao, Junkuo; Ye, Kaiqi; State Key Laboratory of Supramolecular Structure and Materials, Jilin University, Changchun 130012

Although it has been widely demonstrated that surfactants can efficiently control the size, shape and surface properties of micro/nanocrystals of metal–organic frameworks (MOFs) due to the strong interactions between surfactants and crystal facets of MOFs, the use of surfactants as reaction media to grow MOF single crystals is unprecedented. In addition, compared with ionic liquids, surfactants are much cheaper and can have multifunctional properties such as acidic, basic, neutral, cationic, anionic, or even block. These factors strongly motivate us to develop a new synthetic strategy: growing crystalline MOFs in surfactants. In this report, eight new two-dimensional (2D) or three-dimensional (3D)more » MOFs have been successfully synthesized in an industrially-abundant and environmentally-friendly surfactant: polyethylene glycol-200 (PEG-200). Eight different coordination modes of carboxylates, ranging from monodentate η{sup 1} mode to tetra-donor coordination µ{sub 3}-η{sup 1}:η{sup 2}:η{sup 1} mode, have been founded in our research. The magnetic properties of Co-based MOFs were investigated and MOF NTU-Z6b showed a phase transition with a Curie temperature (T{sub c}) at 5 K. Our strategy of growing crystalline MOFs in surfactant could offer exciting opportunities for preparing novel MOFs with diverse structures and interesting properties. - Graphical abstract: Surfactants have been used as reaction media to grow MOF single crystals for the first time. Eight new two-dimensional or three-dimensional MOFs were successfully synthesized in surfactant polyethylene glycol-200 (PEG-200). Coordination modes of carboxylates up to eight were founded. Our strategy of growing crystalline MOFs in surfactant could offer exciting opportunities for preparing novel MOFs with diverse structures and interesting properties. Display Omitted - Highlights: • Surfactant-thermal synthesis of crystalline metal–organic frameworks. • Eight new 2-D or 3-D metal–organic frameworks. • Eight different metal–carboxylate coordination modes.« less

Emergence of multiple synchronization modes in hydrodynamically-coupled cilia

NASA Astrophysics Data System (ADS)

Guo, Hanliang; Kanso, Eva

2016-11-01

Motile cilia and flagella exhibit different phase coordinations. For example, closely swimming spermatozoa are observed to synchronize together; bi-flagellates Chlamydomonas regulate the flagella in a "breast-stroke" fashion; cilia on the surface of Paramecium beat in a fixed phase lag in an orchestrated wave like fashion. Experimental evidence suggests that phase coordinations can be achieved solely via hydrodynamical interactions. However, the exact mechanisms behind it remain illusive. Here, adapting a "geometric switch" model, we observe different synchronization modes in pairs of hydrodynamically-coupled cilia by changing physical parameters such as the strength of the cilia internal motor and the separation distance between cilia. Interestingly, we find regions in the parameter space where the coupled cilia reach stable phase coordinations and regions where the phase coordinations are sensitive to perturbations. We also find that leaning into the fluid reduces the sensitivity to perturbations, and produces stable phase coordination that is neither in-phase nor anti-phase, which could explain the origin of metachronal waves in large cilia populations.

Voluntary presetting of the vestibular ocular reflex permits gaze stabilization despite perturbation of fast head movements

NASA Technical Reports Server (NTRS)

Zangemeister, Wolfgang H.

1989-01-01

Normal subjects are able to change voluntarily and continuously their head-eye latency together with their compensatory eye movement gain. A continuous spectrum of intent-latency modes of the subject's coordinated gaze through verbal feedback could be demonstrated. It was also demonstrated that the intent to counteract any perturbation of head-eye movement, i.e., the mental set, permitted the subjects to manipulate consciously their vestibular ocular reflex (VOR) gain. From the data, it is inferred that the VOR is always on. It may be, however, variably suppressed by higher cortical control. With appropriate training, head-mounted displays should permit an easy VOR presetting that leads to image stabilization, perhaps together with a decrease of possible misjudgements.

Energy transport pathway in proteins: Insights from non-equilibrium molecular dynamics with elastic network model.

PubMed

Wang, Wei Bu; Liang, Yu; Zhang, Jing; Wu, Yi Dong; Du, Jian Jun; Li, Qi Ming; Zhu, Jian Zhuo; Su, Ji Guo

2018-06-22

Intra-molecular energy transport between distant functional sites plays important roles in allosterically regulating the biochemical activity of proteins. How to identify the specific intra-molecular signaling pathway from protein tertiary structure remains a challenging problem. In the present work, a non-equilibrium dynamics method based on the elastic network model (ENM) was proposed to simulate the energy propagation process and identify the specific signaling pathways within proteins. In this method, a given residue was perturbed and the propagation of energy was simulated by non-equilibrium dynamics in the normal modes space of ENM. After that, the simulation results were transformed from the normal modes space to the Cartesian coordinate space to identify the intra-protein energy transduction pathways. The proposed method was applied to myosin and the third PDZ domain (PDZ3) of PSD-95 as case studies. For myosin, two signaling pathways were identified, which mediate the energy transductions form the nucleotide binding site to the 50 kDa cleft and the converter subdomain, respectively. For PDZ3, one specific signaling pathway was identified, through which the intra-protein energy was transduced from ligand binding site to the distant opposite side of the protein. It is also found that comparing with the commonly used cross-correlation analysis method, the proposed method can identify the anisotropic energy transduction pathways more effectively.

Pleomorphic copper coordination by Alzheimer's disease amyloid-beta peptide.

PubMed

Drew, Simon C; Noble, Christopher J; Masters, Colin L; Hanson, Graeme R; Barnham, Kevin J

2009-01-28

Numerous conflicting models have been proposed regarding the nature of the Cu(2+) coordination environment of the amyloid beta (Abeta) peptide, the causative agent of Alzheimer's disease. This study used multifrequency CW-EPR spectroscopy to directly resolve the superhyperfine interactions between Cu(2+) and the ligand nuclei of Abeta, thereby avoiding ambiguities associated with introducing point mutations. Using a library of Abeta16 analogues with site-specific (15)N-labeling at Asp1, His6, His13, and His14, numerical simulations of the superhyperfine resonances delineated two independent 3N1O Cu(2+) coordination modes, {N(a)(D1), O, N(epsilon)(H6), N(epsilon)(H13)} (component Ia) and {N(a)(D1), O, N(epsilon)(H6), N(epsilon)(H14)} (component Ib), between pH 6-7. A third coordination mode (component II) was identified at pH 8.0, and simulation of the superhyperfine resonances indicated a 3N1O coordination sphere involving nitrogen ligation by His6, His13, and His14. No differences were observed upon (17)O-labeling of the phenolic oxygen of Tyr10, confirming it is not a key oxygen ligand in the physiological pH range. Hyperfine sublevel correlation (HYSCORE) spectroscopy, in conjunction with site-specific (15)N-labeling, provided additional support for the common role of His6 in components Ia and Ib, and for the assignment of a {O, N(epsilon)(H6), N(epsilon)(H13), N(epsilon)(H14)} coordination sphere to component II. HYSCORE studies of a peptide analogue with selective (13)C-labeling of Asp1 revealed (13)C cross-peaks characteristic of equatorial coordination by the carboxylate oxygen of Asp1 in component Ia/b coordination. The direct resolution of Cu(2+) ligand interactions, together with the key finding that component I is composed of two distinct coordination modes, provides valuable insight into a range of conflicting ligand assignments and highlights the complexity of Cu(2+)/Abeta interactions.

Supply chain coordination with two production modes and random demand depending on advertising expenditure and selling price

NASA Astrophysics Data System (ADS)

Wang, Sheng-Dong; Zhou, Yong-Wu; Wang, Jun-Ping

2010-10-01

This article discusses production and order as well as advertising coordination issues in a single-manufacturer single-buyer supply chain, where the manufacturer sells a newsvendor-type product through the buyer who faces a random demand depending on advertising expenditure and selling price. The buyer has two ordering opportunities: the one happens before the beginning of the season, and the other takes place at the end of the season. The ordered items are produced by the manufacturer in two production modes for different requirements. The first production mode is relatively cheap but requires a long lead-time, whereas the second is expensive but offers quick response. Under such a setting, the centralised and decentralised decision models are developed, respectively, and the closed form solution to each model is provided as well. Moreover, we point out that the traditional revenue-sharing contract fails to coordinate the supply chain. We thus propose an improved revenue-sharing contract that requests the manufacturer not only shares the buyer's revenue but also bears a portion of the buyer's operating costs. Such a contract can achieve perfect coordination of the supply chain and arbitrarily allocate its profit between two parties.

Instantaneous Normal Modes and the Protein Glass Transition

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

Schulz, Roland; Krishnan, Marimuthu; Daidone, Isabella

2009-01-01

In the instantaneous normal mode method, normal mode analysis is performed at instantaneous configurations of a condensed-phase system, leading to modes with negative eigenvalues. These negative modes provide a means of characterizing local anharmonicities of the potential energy surface. Here, we apply instantaneous normal mode to analyze temperature-dependent diffusive dynamics in molecular dynamics simulations of a small protein (a scorpion toxin). Those characteristics of the negative modes are determined that correlate with the dynamical (or glass) transition behavior of the protein, as manifested as an increase in the gradient with T of the average atomic mean-square displacement at ~ 220more » K. The number of negative eigenvalues shows no transition with temperature. Further, although filtering the negative modes to retain only those with eigenvectors corresponding to double-well potentials does reveal a transition in the hydration water, again, no transition in the protein is seen. However, additional filtering of the protein double-well modes, so as to retain only those that, on energy minimization, escape to different regions of configurational space, finally leads to clear protein dynamical transition behavior. Partial minimization of instantaneous configurations is also found to remove nondiffusive imaginary modes. In summary, examination of the form of negative instantaneous normal modes is shown to furnish a physical picture of local diffusive dynamics accompanying the protein glass transition.« less

Instantaneous Normal Modes and the Protein Glass Transition

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

Schultz, Roland; Krishnan, Marimuthu; Daidone, Isabella

2009-01-01

In the instantaneous normal mode method, normal mode analysis is performed at instantaneous configurations of a condensed-phase system, leading to modes with negative eigenvalues. These negative modes provide a means of characterizing local anharmonicities of the potential energy surface. Here, we apply instantaneous normal mode to analyze temperature-dependent diffusive dynamics in molecular dynamics simulations of a small protein (a scorpion toxin). Those characteristics of the negative modes are determined that correlate with the dynamical (or glass) transition behavior of the protein, as manifested as an increase in the gradient with T of the average atomic mean-square displacement at 220 K.more » The number of negative eigenvalues shows no transition with temperature. Further, although filtering the negative modes to retain only those with eigenvectors corresponding to double-well potentials does reveal a transition in the hydration water, again, no transition in the protein is seen. However, additional filtering of the protein double-well modes, so as to retain only those that, on energy minimization, escape to different regions of configurational space, finally leads to clear protein dynamical transition behavior. Partial minimization of instantaneous configurations is also found to remove nondiffusive imaginary modes. In summary, examination of the form of negative instantaneous normal modes is shown to furnish a physical picture of local diffusive dynamics accompanying the protein glass transition.« less

Head Stability and Head-Trunk Coordination in Horseback Riders: The Contribution of Visual Information According to Expertise

PubMed Central

Olivier, Agnès; Faugloire, Elise; Lejeune, Laure; Biau, Sophie; Isableu, Brice

2017-01-01

Maintaining equilibrium while riding a horse is a challenging task that involves complex sensorimotor processes. We evaluated the relative contribution of visual information (static or dynamic) to horseback riders' postural stability (measured from the variability of segment position in space) and the coordination modes they adopted to regulate balance according to their level of expertise. Riders' perceptual typologies and their possible relation to postural stability were also assessed. Our main assumption was that the contribution of visual information to postural control would be reduced among expert riders in favor of vestibular and somesthetic reliance. Twelve Professional riders and 13 Club riders rode an equestrian simulator at a gallop under four visual conditions: (1) with the projection of a simulated scene reproducing what a rider sees in the real context of a ride in an outdoor arena, (2) under stroboscopic illumination, preventing access to dynamic visual cues, (3) in normal lighting but without the projected scene (i.e., without the visual consequences of displacement) and (4) with no visual cues. The variability of the position of the head, upper trunk and lower trunk was measured along the anteroposterior (AP), mediolateral (ML), and vertical (V) axes. We computed discrete relative phase to assess the coordination between pairs of segments in the anteroposterior axis. Visual field dependence-independence was evaluated using the Rod and Frame Test (RFT). The results showed that the Professional riders exhibited greater overall postural stability than the Club riders, revealed mainly in the AP axis. In particular, head variability was lower in the Professional riders than in the Club riders in visually altered conditions, suggesting a greater ability to use vestibular and somesthetic information according to task constraints with expertise. In accordance with this result, RFT perceptual scores revealed that the Professional riders were less dependent on the visual field than were the Club riders. Finally, the Professional riders exhibited specific coordination modes that, unlike the Club riders, departed from pure in-phase and anti-phase patterns and depended on visual conditions. The present findings provide evidence of major differences in the sensorimotor processes contributing to postural control with expertise in horseback riding. PMID:28194100

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

Zhang, Yingjie, E-mail: yzx@ansto.gov.au; Karatchevtseva, Inna; Bhadbhade, Mohan

With the coordination of dimethylformamide (DMF), two new uranium(VI) complexes with either 4-hydroxybenzoic acid (H{sub 2}phb) or terephthalic acid (H{sub 2}tph) have been synthesized under solvothermal conditions and structurally characterized. [(UO{sub 2}){sub 2}(Hphb){sub 2}(phb)(DMF)(H{sub 2}O){sub 3}]·4H{sub 2}O (1) has a dinuclear structure constructed with both pentagonal and hexagonal bipyramidal uranium polyhedra linked through a µ{sub 2}-bridging ligand via both chelating carboxylate arm and alcohol oxygen bonding, first observation of such a coordination mode of 4-hydroxybenzoate for 5 f ions. [(UO{sub 2})(tph)(DMF)] (2) has a three-dimensional (3D) framework built with pentagonal bipyramidal uranium polyhedra linked with µ{sub 4}-terephthalate ligands. The 3Dmore » channeled structure is facilitated by the unique carboxylate bonding with nearly linear C–O–U angles and the coordination of DMF molecules. The presence of phb ligands in different coordination modes, uranyl ions in diverse environments and DMF in complex 1, and tph ligand, DMF and uranyl ion in complex 2 has been confirmed by Raman spectroscopy. In addition, their thermal stability and photoluminescence properties have been investigated. - Graphical abstract: With the coordination of dimethylformamide, two new uranyl complexes with either 4-hydroxybenzoate or terephthalate have been synthesized under solvothermal conditions and structurally characterized. - Highlights: • Solvent facilitates the synthesis of two new uranium(VI) complexes. • A dinuclear complex with both penta- and hexagonal bipyramidal uranium polyhedral. • A unique µ{sub 2}-bridging mode of 4-hydroxybenzoate via alcohol oxygen for 5 f ions. • A 3D framework with uranium polyhedra and µ{sub 4}-terephthalate ligands. • Vibration modes and photoluminescence properties are reported.« less

Information processing of visually presented picture and word stimuli by young hearing-impaired and normal-hearing children.

PubMed

Kelly, R R; Tomlison-Keasey, C

1976-12-01

Eleven hearing-impaired children and 11 normal-hearing children (mean = four years 11 months) were visually presented familiar items in either picture or word form. Subjects were asked to recognize the stimuli they had seen from cue cards consisting of pictures or words. They were then asked to recall the sequence of stimuli by arranging the cue cards selected. The hearing-impaired group and normal-hearing subjects performed differently with the picture/picture (P/P) and word/word (W/W) modes in the recognition phase. The hearing impaired performed equally well with both modes (P/P and W/W), while the normal hearing did significantly better on the P/P mode. Furthermore, the normal-hearing group showed no difference in processing like modes (P/P and W/W) when compared to unlike modes (W/P and P/W). In contrast, the hearing-impaired subjects did better on like modes. The results were interpreted, in part, as supporting the position that young normal-hearing children dual code their visual information better than hearing-impaired children.

Mean flow generation mechanism by inertial waves and normal modes

NASA Astrophysics Data System (ADS)

Will, Andreas; Ghasemi, Abouzar

2016-04-01

The mean flow generation mechanism by nonlinearity of the inertial normal modes and inertial wave beams in a rotating annular cavity with longitudinally librating walls in stable regime is discussed. Inertial normal modes (standing waves) are excited when libration frequency matches eigenfrequencies of the system. Inertial wave beams are produced by Ekman pumping and suction in a rotating cylinder and form periodic orbits or periodic ray trajectories at selected frequencies. Inertial wave beams emerge as concentrated shear layers in a librating annular cavity, while normal modes appear as global recirculation cells. Both (inertial wave beam and mode) are helical and thus intrinsically non-linear flow structures. No second mode or wave is necessary for non-linearity. We considered the low order normal modes (1,1), (2,1) and (2,2) which are expected to be excited in the planetary objects and investigate the mean flow generation mechanism using two independent solutions: 1) analytical solution (Borcia 2012) and 2) the wave component of the flow (ω0 component) obtained from the direct numerical simulation (DNS). It is well known that a retrograde bulk mean flow is generated by the Ekman boundary layer and E1/4-Stewartson layer close to the outer cylinder side wall due to libration. At and around the normal mode resonant frequencies we found additionally a prograde azimuthal mean flow (Inertial Normal Mode Mean Flow: INMMF) in the bulk of the fluid. The fluid in the bulk is in geostrophic balance in the absence of the inertial normal modes. However, when INMMF is excited, we found that the geostrophic balance does not hold in the region occupied by INMMF. We hypothesize that INMMF is generated by the nonlinearity of the normal modes or by second order effects. Expanding the velocity {V}(u_r,u_θ,u_z) and pressure (p) in a power series in ɛ (libration amplitude), the Navier-Stokes equations are segregated into the linear and nonlinear parts at orders ɛ1 and ɛ^2, respectively. The former is used to find the analytical solution of the normal modes (Borcia 2012). Plugging two independent solutions into the latter we investigate the generation mechanism of INMMF. We found R1^1=overbar{partial_z(u_r1 u_z^1)}, R2^1=overbar{partial_r(u_r1 u_r^1)} as source terms responsible for the generation of INMMF. The helical structure of the inertial waves causes the nonlinear terms R1 and R2 to be nonzero, contributing to the generation of INMMF. We used u_ra and u_za obtained from the analytical solution (Borcia 2012) and computed the source terms R1a and R2a and found a structural correspondence with the corresponding field computed from the DNS solution for the three normal modes investigated. The sum of R11 and R21 exhibits a good structural correspondence with INMMF. Interestingly, INMMF magnitude depends on the inertial wave beams and normal modes. For instance we found that INMMF is generated more efficiently for the libration frequency ω=1.58, although the resonant frequency is predicted by the analytical solution to be at ω=1.576 (normal mode (2,1)). Separating the inertial wave beams from the flow field obtained by DNS, using the analytical normal mode solution, we explored the phase lag between inertial wave beams and normal mode. We inferred that the normal mode amplitude is high only if the phase lag between the inertial wave beam and the normal mode is predominantly positive. In this case a high amplitude INMMF amplitude can be found. This supports the hypothesis that the normal modes are generated by the inertial wave beam in analogy to resonant forcing in classical mechanics. Interestingly, the 'optimum' phase lag found is much smaller than π/2. {Acknowledgement:} This work is a part of the project "Mischung und Grundstromanregung durch propagierende Trgheitswellen: Theorie, Experiment und Simulation" supported by the German Science Foundation (DFG). We would like to thank M. Klein, U. Harlander, I. Borcia and E. Schaller for helpful discussions and invaluable contributions. {References:} Borcia, I. D. & Harlander, U. 2012 Inertial waves in a rotating annulus with inclined inner cylinder: comparing the spectrum of wave attractor frequency bands and the eigenspectrum in the limit of zero inclination. Theor. Comput. Fluid Dyn. 27, 397-413.

Vibrational energy distribution analysis (VEDA): scopes and limitations.

PubMed

Jamróz, Michał H

2013-10-01

The principle of operations of the VEDA program written by the author for Potential Energy Distribution (PED) analysis of theoretical vibrational spectra is described. Nowadays, the PED analysis is indispensible tool in serious analysis of the vibrational spectra. To perform the PED analysis it is necessary to define 3N-6 linearly independent local mode coordinates. Already for 20-atomic molecules it is a difficult task. The VEDA program reads the input data automatically from the Gaussian program output files. Then, VEDA automatically proposes an introductory set of local mode coordinates. Next, the more adequate coordinates are proposed by the program and optimized to obtain maximal elements of each column (internal coordinate) of the PED matrix (the EPM parameter). The possibility for an automatic optimization of PED contributions is a unique feature of the VEDA program absent in any other programs performing PED analysis. Copyright © 2013 Elsevier B.V. All rights reserved.

Vibrational Energy Distribution Analysis (VEDA): Scopes and limitations

NASA Astrophysics Data System (ADS)

Jamróz, Michał H.

2013-10-01

The principle of operations of the VEDA program written by the author for Potential Energy Distribution (PED) analysis of theoretical vibrational spectra is described. Nowadays, the PED analysis is indispensible tool in serious analysis of the vibrational spectra. To perform the PED analysis it is necessary to define 3N-6 linearly independent local mode coordinates. Already for 20-atomic molecules it is a difficult task. The VEDA program reads the input data automatically from the Gaussian program output files. Then, VEDA automatically proposes an introductory set of local mode coordinates. Next, the more adequate coordinates are proposed by the program and optimized to obtain maximal elements of each column (internal coordinate) of the PED matrix (the EPM parameter). The possibility for an automatic optimization of PED contributions is a unique feature of the VEDA program absent in any other programs performing PED analysis.

Intracyclic velocity variation and arm coordination assessment in swimmers with Down syndrome.

PubMed

Marques-Aleixo, Inês; Querido, Ana; Figueiredo, Pedro; Vilas-Boas, João Paulo; Corredeira, Rui; Daly, Daniel; Fernandes, Ricardo J

2013-01-01

This study examined the differences in intracycle velocity variation and arm coordination in front crawl in swimmers with Down syndrome in three breathing conditions. International swimmers with Down syndrome (N = 16) performed 3 × 20 m front crawl at 50 m race speed: without breathing, breathing to the preferred side, and breathing to the nonpreferred side. A two dimensional video movement analysis was performed using the APASystem. Breathing conditions were compared using Repeated Measures ANOVA. Swimming velocity was higher without breathing and intracyclic velocity variation was higher while breathing. Swimmers tended to a catch up arm coordination mode for both breathing conditions and a superposition mode when not breathing. These data reflect arm coordination compromising swimming performance, particularly when comparing with non disabled swimmers in literature. The physical and perhaps cognitive impairment associated with Down syndrome may result in a disadvantage in both propulsion and drag, more evident when breathing.

Tris-amidoximate uranyl complexes via η2 binding mode coordinated in aqueous solution shown by X-ray absorption spectroscopy and density functional theory methods.

PubMed

Zhang, Linjuan; Qie, Meiying; Su, Jing; Zhang, Shuo; Zhou, Jing; Li, Jiong; Wang, Yu; Yang, Shitong; Wang, Shuao; Li, Jingye; Wu, Guozhong; Wang, Jian Qiang

2018-03-01

The present study sheds some light on the long-standing debate concerning the coordination properties between uranyl ions and the amidoxime ligand, which is a key ingredient for achieving efficient extraction of uranium. Using X-ray absorption fine structure combined with theoretical simulation methods, the binding mode and bonding nature of a uranyl-amidoxime complex in aqueous solution were determined for the first time. The results show that in a highly concentrated amidoxime solution the preferred binding mode between UO 2 2+ and the amidoxime ligand is η 2 coordination with tris-amidoximate species. In such a uranyl-amidoximate complex with η 2 binding motif, strong covalent interaction and orbital hybridization between U 5f/6d and (N, O) 2p should be responsible for the excellent binding ability of the amidoximate ligand to uranyl. The study was performed directly in aqueous solution to avoid the possible binding mode differences caused by crystallization of a single-crystal sample. This work also is an example of the simultaneous study of local structure and electronic structure in solution systems using combined diagnostic tools.

WEBnm@ v2.0: Web server and services for comparing protein flexibility.

PubMed

Tiwari, Sandhya P; Fuglebakk, Edvin; Hollup, Siv M; Skjærven, Lars; Cragnolini, Tristan; Grindhaug, Svenn H; Tekle, Kidane M; Reuter, Nathalie

2014-12-30

Normal mode analysis (NMA) using elastic network models is a reliable and cost-effective computational method to characterise protein flexibility and by extension, their dynamics. Further insight into the dynamics-function relationship can be gained by comparing protein motions between protein homologs and functional classifications. This can be achieved by comparing normal modes obtained from sets of evolutionary related proteins. We have developed an automated tool for comparative NMA of a set of pre-aligned protein structures. The user can submit a sequence alignment in the FASTA format and the corresponding coordinate files in the Protein Data Bank (PDB) format. The computed normalised squared atomic fluctuations and atomic deformation energies of the submitted structures can be easily compared on graphs provided by the web user interface. The web server provides pairwise comparison of the dynamics of all proteins included in the submitted set using two measures: the Root Mean Squared Inner Product and the Bhattacharyya Coefficient. The Comparative Analysis has been implemented on our web server for NMA, WEBnm@, which also provides recently upgraded functionality for NMA of single protein structures. This includes new visualisations of protein motion, visualisation of inter-residue correlations and the analysis of conformational change using the overlap analysis. In addition, programmatic access to WEBnm@ is now available through a SOAP-based web service. Webnm@ is available at http://apps.cbu.uib.no/webnma . WEBnm@ v2.0 is an online tool offering unique capability for comparative NMA on multiple protein structures. Along with a convenient web interface, powerful computing resources, and several methods for mode analyses, WEBnm@ facilitates the assessment of protein flexibility within protein families and superfamilies. These analyses can give a good view of how the structures move and how the flexibility is conserved over the different structures.

Tracking the energy flow in the hydrogen exchange reaction OH + H2O → H2O + OH.

PubMed

Zhu, Yongfa; Ping, Leilei; Bai, Mengna; Liu, Yang; Song, Hongwei; Li, Jun; Yang, Minghui

2018-05-09

The prototypical hydrogen exchange reaction OH + H2O → H2O + OH has attracted considerable interest due to its importance in a wide range of chemically active environments. In this work, an accurate global potential energy surface (PES) for the ground electronic state was developed based on ∼44 000 ab initio points at the level of UCCSD(T)-F12a/aug-cc-pVTZ. The PES was fitted using the fundamental invariant-neural network method with a root mean squared error of 4.37 meV. The mode specific dynamics was then studied by the quasi-classical trajectory method on the PES. Furthermore, the normal mode analysis approach was employed to calculate the final vibrational state distribution of the product H2O, in which a new scheme to acquire the Cartesian coordinates and momenta of each atom in the product molecule from the trajectories was proposed. It was found that, on one hand, excitation of either the symmetric stretching mode or the asymmetric stretching mode of the reactant H2O promotes the reaction more than the translational energy, which can be rationalized by the sudden vector projection model. On the other hand, the relatively higher efficacy of exciting the symmetric stretching mode than that of the asymmetric stretching mode is caused by the prevalence of the indirect mechanism at low collision energies and the stripping mechanism at high collision energies. In addition, the initial collision energy turns ineffectively into the vibrational energy of the products H2O and OH while a fraction of the energy transforms into the rotational energy of the product H2O. Fundamental excitation of the stretching modes of H2O results in the product H2O having the highest population in the fundamental state of the asymmetric stretching mode, followed by the ground state and the fundamental state of the symmetric stretching mode.

Helicon normal modes in Proto-MPEX

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

Piotrowicz, Pawel A.; Caneses, Juan F.; Green, David L.

Here, the Proto-MPEX helicon source has been operating in a high electron density 'helicon-mode'. Establishing plasma densities and magnetic field strengths under the antenna that allow for the formation of normal modes of the fast-wave are believed to be responsible for the 'helicon-mode'. A 2D finite-element full-wave model of the helicon antenna on Proto-MPEX is used to identify the fast-wave normal modes responsible for the steady-state electron density profile produced by the source. We also show through the simulation that in the regions of operation in which core power deposition is maximum the slow-wave does not deposit significant power besidesmore » directly under the antenna. In the case of a simulation where a normal mode is not excited significant edge power is deposited in the mirror region.« less

Helicon normal modes in Proto-MPEX

DOE PAGES

Piotrowicz, Pawel A.; Caneses, Juan F.; Green, David L.; ...

2018-05-22

Here, the Proto-MPEX helicon source has been operating in a high electron density 'helicon-mode'. Establishing plasma densities and magnetic field strengths under the antenna that allow for the formation of normal modes of the fast-wave are believed to be responsible for the 'helicon-mode'. A 2D finite-element full-wave model of the helicon antenna on Proto-MPEX is used to identify the fast-wave normal modes responsible for the steady-state electron density profile produced by the source. We also show through the simulation that in the regions of operation in which core power deposition is maximum the slow-wave does not deposit significant power besidesmore » directly under the antenna. In the case of a simulation where a normal mode is not excited significant edge power is deposited in the mirror region.« less

Differing Dynamics of Intrapersonal and Interpersonal Coordination: Two-finger and Four-Finger Tapping Experiments

PubMed Central

Kodama, Kentaro; Furuyama, Nobuhiro; Inamura, Tetsunari

2015-01-01

Finger-tapping experiments were conducted to examine whether the dynamics of intrapersonal and interpersonal coordination systems can be described equally by the Haken—Kelso—Bunz model, which describes inter-limb coordination dynamics. This article reports the results of finger-tapping experiments conducted in both systems. Two within-subject factors were investigated: the phase mode and the number of fingers. In the intrapersonal experiment (Experiment 1), the participants were asked to tap, paced by a gradually hastening auditory metronome, looking at their fingers moving, using the index finger in the two finger condition, or the index and middle finger in the four-finger condition. In the interpersonal experiment (Experiment 2), pairs of participants performed the task while each participant used the outside hand, tapping with the index finger in the two finger condition, or the index and middle finger in the four-finger condition. Some results did not agree with the HKB model predictions. First, from Experiment 1, no significant difference was observed in the movement stability between the in-phase and anti-phase modes in the two finger condition. Second, from Experiment 2, no significant difference was found in the movement stability between the in-phase and anti-phase mode in the four-finger condition. From these findings, different coordination dynamics were inferred between intrapersonal and interpersonal coordination systems against prediction from the previous studies. Results were discussed according to differences between intrapersonal and interpersonal coordination systems in the availability of perceptual information and the complexity in the interaction between limbs derived from a nested structure. PMID:26070119

Dual arm coordination and control

NASA Technical Reports Server (NTRS)

Hayati, Samad; Tso, Kam; Lee, Thomas

1989-01-01

A generalized master/slave technique and experimental results for coordinated control of two arms rigidly grasping an object is described. An interactive program has been developed to allow a user the flexibility to select appropriate control modes for a given experiment. This interface allows for control gain adjustments. The results of several experiments performed on this system to demonstrate its capabilities such as transporting an object with or without induced internal forces and movement of a constrained object are offered. The system is further developed to achieve a so-called shared control mode in which an operator specifies the free motion trajectory for a point on the object of manipulation via a joystick while the autonomous control system is used for coordination and control of the arms.

Dynamics of mode-coupling-induced microresonator frequency combs in normal dispersion

NASA Astrophysics Data System (ADS)

Jang, Jae K.; Okawachi, Yoshitomo; Yu, Mengjie; Luke, Kevin; Ji, Xingchen; Lipson, Michal; Gaeta, Alexander L.

2016-12-01

We experimentally and theoretically investigate the dynamics of microresonator-based frequency comb generation assisted by mode coupling in the normal group-velocity dispersion (GVD) regime. We show that mode coupling can initiate intracavity modulation instability (MI) by directly perturbing the pump-resonance mode. We also observe the formation of a low-noise comb as the pump frequency is tuned further into resonance from the MI point. We determine the phase-matching conditions that accurately predict all the essential features of the MI and comb spectra, and extend the existing analogy between mode coupling and high-order dispersion to the normal GVD regime. We discuss the applicability of our analysis to the possibility of broadband comb generation in the normal GVD regime.

CUILESS2016: a clinical corpus applying compositional normalization of text mentions.

PubMed

Osborne, John D; Neu, Matthew B; Danila, Maria I; Solorio, Thamar; Bethard, Steven J

2018-01-10

Traditionally text mention normalization corpora have normalized concepts to single ontology identifiers ("pre-coordinated concepts"). Less frequently, normalization corpora have used concepts with multiple identifiers ("post-coordinated concepts") but the additional identifiers have been restricted to a defined set of relationships to the core concept. This approach limits the ability of the normalization process to express semantic meaning. We generated a freely available corpus using post-coordinated concepts without a defined set of relationships that we term "compositional concepts" to evaluate their use in clinical text. We annotated 5397 disorder mentions from the ShARe corpus to SNOMED CT that were previously normalized as "CUI-less" in the "SemEval-2015 Task 14" shared task because they lacked a pre-coordinated mapping. Unlike the previous normalization method, we do not restrict concept mappings to a particular set of the Unified Medical Language System (UMLS) semantic types and allow normalization to occur to multiple UMLS Concept Unique Identifiers (CUIs). We computed annotator agreement and assessed semantic coverage with this method. We generated the largest clinical text normalization corpus to date with mappings to multiple identifiers and made it freely available. All but 8 of the 5397 disorder mentions were normalized using this methodology. Annotator agreement ranged from 52.4% using the strictest metric (exact matching) to 78.2% using a hierarchical agreement that measures the overlap of shared ancestral nodes. Our results provide evidence that compositional concepts can increase semantic coverage in clinical text. To our knowledge we provide the first freely available corpus of compositional concept annotation in clinical text.

Automated quantification of myocardial perfusion SPECT using simplified normal limits.

PubMed

Slomka, Piotr J; Nishina, Hidetaka; Berman, Daniel S; Akincioglu, Cigdem; Abidov, Aiden; Friedman, John D; Hayes, Sean W; Germano, Guido

2005-01-01

To simplify development of normal limits for myocardial perfusion SPECT (MPS), we implemented a quantification scheme in which normal limits are derived without visual scoring of abnormal scans or optimization of regional thresholds. Normal limits were derived from same-day TI-201 rest/Tc-99m-sestamibi stress scans of male (n = 40) and female (n = 40) low-likelihood patients. Defect extent, total perfusion deficit (TPD), and regional perfusion extents were derived by comparison to normal limits in polar-map coordinates. MPS scans from 256 consecutive patients without known coronary artery disease, who underwent coronary angiography, were analyzed. The new method of quantification (TPD) was compared with our previously developed quantification system and visual scoring. The receiver operator characteristic area under the curve for detection of 50% or greater stenoses by TPD (0.88 +/- 0.02) was higher than by visual scoring (0.83 +/- 0.03) ( P = .039) or standard quantification (0.82 +/- 0.03) ( P = .004). For detection of 70% or greater stenoses, it was higher for TPD (0.89 +/- 0.02) than for standard quantification (0.85 +/- 0.02) ( P = .014). Sensitivity and specificity were 93% and 79%, respectively, for TPD; 81% and 85%, respectively, for visual scoring; and 80% and 73%, respectively, for standard quantification. The use of stress mode-specific normal limits did not improve performance. Simplified quantification achieves performance better than or equivalent to visual scoring or quantification based on per-segment visual optimization of abnormality thresholds.

Electromagnetically induced transparency in the case of elliptic polarization of interacting fields

NASA Astrophysics Data System (ADS)

Parshkov, Oleg M.

2018-04-01

The theoretical investigation results of disintegration effect of elliptic polarized shot probe pulses of electromagnetically induced transparency in the counterintuitive superposed elliptic polarized control field and in weak probe field approximation are presented. It is shown that this disintegration occurs because the probe field in the medium is the sum of two normal modes, which correspond to elliptic polarized pulses with different speeds of propagation. The polarization ellipses of normal modes have equal eccentricities and mutually perpendicular major axes. Major axis of polarization ellipse of one normal mode is parallel to polarization ellipse major axis of control field, and electric vector of this mode rotates in the opposite direction, than electric vector of the control field. The electric vector other normal mode rotates in the same direction that the control field electric vector. The normal mode speed of the first type aforementioned is less than that of the second type. The polarization characteristics of the normal mode depend uniquely on the polarization characteristics of elliptic polarized control field and remain changeless in the propagation process. The theoretical investigation is performed for Λ-scheme of degenerated quantum transitions between 3P0, 3P10 and 3P2 energy levels of 208Pb isotope.

Efficient Computation of Closed-loop Frequency Response for Large Order Flexible Systems

NASA Technical Reports Server (NTRS)

Maghami, Peiman G.; Giesy, Daniel P.

1997-01-01

An efficient and robust computational scheme is given for the calculation of the frequency response function of a large order, flexible system implemented with a linear, time invariant control system. Advantage is taken of the highly structured sparsity of the system matrix of the plant based on a model of the structure using normal mode coordinates. The computational time per frequency point of the new computational scheme is a linear function of system size, a significant improvement over traditional, full-matrix techniques whose computational times per frequency point range from quadratic to cubic functions of system size. This permits the practical frequency domain analysis of systems of much larger order than by traditional, full-matrix techniques. Formulations are given for both open and closed loop loop systems. Numerical examples are presented showing the advantages of the present formulation over traditional approaches, both in speed and in accuracy. Using a model with 703 structural modes, a speed-up of almost two orders of magnitude was observed while accuracy improved by up to 5 decimal places.

The dissociative chemisorption of methane on Ni(100) and Ni(111): Classical and quantum studies based on the reaction path Hamiltonian

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

Mastromatteo, Michael; Jackson, Bret, E-mail: jackson@chem.umass.edu

Electronic structure methods based on density functional theory are used to construct a reaction path Hamiltonian for CH{sub 4} dissociation on the Ni(100) and Ni(111) surfaces. Both quantum and quasi-classical trajectory approaches are used to compute dissociative sticking probabilities, including all molecular degrees of freedom and the effects of lattice motion. Both approaches show a large enhancement in sticking when the incident molecule is vibrationally excited, and both can reproduce the mode specificity observed in experiments. However, the quasi-classical calculations significantly overestimate the ground state dissociative sticking at all energies, and the magnitude of the enhancement in sticking with vibrationalmore » excitation is much smaller than that computed using the quantum approach or observed in the experiments. The origin of this behavior is an unphysical flow of zero point energy from the nine normal vibrational modes into the reaction coordinate, giving large values for reaction at energies below the activation energy. Perturbative assumptions made in the quantum studies are shown to be accurate at all energies studied.« less

Optical Closed-Loop Propulsion Control System Development

NASA Technical Reports Server (NTRS)

Poppel, Gary L.

1998-01-01

The overall objective of this program was to design and fabricate the components required for optical closed-loop control of a F404-400 turbofan engine, by building on the experience of the NASA Fiber Optic Control System Integration (FOCSI) program. Evaluating the performance of fiber optic technology at the component and system levels will result in helping to validate its use on aircraft engines. This report includes descriptions of three test plans. The EOI Acceptance Test is designed to demonstrate satisfactory functionality of the EOI, primarily fail-safe throughput of the F404 sensor signals in the normal mode, and validation, switching, and output of the five analog sensor signals as generated from validated optical sensor inputs, in the optical mode. The EOI System Test is designed to demonstrate acceptable F404 ECU functionality as interfaced with the EOI, making use of a production ECU test stand. The Optical Control Engine Test Request describes planned hardware installation, optical signal calibrations, data system coordination, test procedures, and data signal comparisons for an engine test demonstration of the optical closed-loop control.

Combined EXAFS and DFT Structure Calculations Provide Structural Insights into the 1:1 Multi-Histidine Complexes of CuII, CuI and ZnII with the Tandem Octarepeats of the Mammalian Prion Protein

PubMed Central

Pushie, M. Jake; Nienaber, Kurt H.; McDonald, Alex; Millhauser, Glenn L.; George, Graham N.

2014-01-01

The metal coordinating properties of the prion protein (PrP) have been the subject of intense focus and debate since the first reports of copper interaction with PrP just before the turn of the century. The picture of metal coordination to PrP has been improved and refined over the past decade, and yet the structural details of the various metal coordination modes have not been fully elucidated in some cases. Herein we employ X-ray absorption near edge spectroscopy as well as extended X-ray absorption fine structure (EXAFS) spectroscopy to structurally characterize the dominant 1:1 coordination modes for CuII, CuI and ZnII with an N-terminal fragment of PrP. The PrP fragment constitutes four tandem repeats representative of the mammalian octarepeat domain, designated OR4, which is also the most studied PrP fragment for metal interactions, making our findings applicable to a large body of previous work. Density functional theory (DFT) calculations provide additional structural and thermodynamic data, and candidate structures are used to inform EXAFS data analysis. The optimized geometries from DFT calculations are used to identify potential coordination complexes for multi-histidine coordination of CuII, CuI and ZnII in an aqueous medium, modeled using 4-methylimidazole to represent the histidine side chain. Through a combination of in silico coordination chemistry as well as rigorous EXAFS curve fitting, using full multiple scattering on candidate structures from DFT calculations, we have characterized the predominant coordination modes for the 1:1 complexes of CuII, CuI and ZnII with the OR4 peptide at pH 7.4 at atomic resolution, which are best represented as a square planar [CuII(His)4]2+, digonal [CuI(His)2]+ and tetrahedral [ZnII(His)3(OH2)]2+, respectively. PMID:25042361

The structure and binding mode of citrate in the stabilization of gold nanoparticles

NASA Astrophysics Data System (ADS)

Al-Johani, Hind; Abou-Hamad, Edy; Jedidi, Abdesslem; Widdifield, Cory M.; Viger-Gravel, Jasmine; Sangaru, Shiv Shankar; Gajan, David; Anjum, Dalaver H.; Ould-Chikh, Samy; Hedhili, Mohamed Nejib; Gurinov, Andrei; Kelly, Michael J.; El Eter, Mohamad; Cavallo, Luigi; Emsley, Lyndon; Basset, Jean-Marie

2017-09-01

Elucidating the binding mode of carboxylate-containing ligands to gold nanoparticles (AuNPs) is crucial to understand their stabilizing role. A detailed picture of the three-dimensional structure and coordination modes of citrate, acetate, succinate and glutarate to AuNPs is obtained by 13C and 23Na solid-state NMR in combination with computational modelling and electron microscopy. The binding between the carboxylates and the AuNP surface is found to occur in three different modes. These three modes are simultaneously present at low citrate to gold ratios, while a monocarboxylate monodentate (1κO1) mode is favoured at high citrate:gold ratios. The surface AuNP atoms are found to be predominantly in the zero oxidation state after citrate coordination, although trace amounts of Auδ+ are observed. 23Na NMR experiments show that Na+ ions are present near the gold surface, indicating that carboxylate binding occurs as a 2e- L-type interaction for each oxygen atom involved. This approach has broad potential to probe the binding of a variety of ligands to metal nanoparticles.

The dance of molecules: new dynamical perspectives on highly excited molecular vibrations.

PubMed

Kellman, Michael E; Tyng, Vivian

2007-04-01

At low energies, molecular vibrational motion is described by the normal modes model. This model breaks down at higher energy, with strong coupling between normal modes and onset of chaotic dynamics. New anharmonic modes are born in bifurcations, or branchings of the normal modes. Knowledge of these new modes is obtained through the window of frequency-domain spectroscopy, using techniques of nonlinear classical dynamics. It may soon be possible to "watch" molecular rearrangement reactions spectroscopically. Connections are being made with reaction rate theories, condensed phase systems, and motions of electrons in quantum dots.

A Metadata Model for E-Learning Coordination through Semantic Web Languages

ERIC Educational Resources Information Center

Elci, Atilla

2005-01-01

This paper reports on a study aiming to develop a metadata model for e-learning coordination based on semantic web languages. A survey of e-learning modes are done initially in order to identify content such as phases, activities, data schema, rules and relations, etc. relevant for a coordination model. In this respect, the study looks into the…

A numerical investigation of head waves and leaky modes in fluid- filled boreholes.

USGS Publications Warehouse

Paillet, Frederick L.; Cheng, C.H.

1986-01-01

Although synthetic borehole seismograms can be computed for a wide range of borehole conditions, the physical nature of shear and compressional head waves in fluid-filled boreholes is poorly understood. Presents a series of numerical experiments designed to explain the physical mechanisms controlling head-wave propagation in boreholes. These calculations demonstrate the existence of compressional normal modes equivalent to shear normal modes, or pseudo-Rayleigh waves, with sequential cutoff frequencies spaced between the cutoff frequencies for the shear normal modes.-from Authors

Correlating the vibrational spectra of structurally related molecules: A spectroscopic measure of similarity.

PubMed

Tao, Yunwen; Zou, Wenli; Cremer, Dieter; Kraka, Elfi

2018-03-05

Using catastrophe theory and the concept of a mutation path, an algorithm is developed that leads to the direct correlation of the normal vibrational modes of two structurally related molecules. The mutation path is defined by weighted incremental changes in mass and geometry of the molecules in question, which are successively applied to mutate a molecule into a structurally related molecule and thus continuously converting their normal vibrational spectra from one into the other. Correlation diagrams are generated that accurately relate the normal vibrational modes to each other by utilizing mode-mode overlap criteria and resolving allowed and avoided crossings of vibrational eigenstates. The limitations of normal mode correlation, however, foster the correlation of local vibrational modes, which offer a novel vibrational measure of similarity. It will be shown how this will open new avenues for chemical studies. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Team play with a powerful and independent agent: a full-mission simulation study.

PubMed

Sarter, N B; Woods, D D

2000-01-01

One major problem with pilot-automation interaction on modern flight decks is a lack of mode awareness; that is, a lack of knowledge and understanding of the current and future status and behavior of the automation. A lack of mode awareness is not simply a pilot problem; rather, it is a symptom of a coordination breakdown between humans and machines. Recent changes in automation design can therefore be expected to have an impact on the nature of problems related to mode awareness. To examine how new automation properties might affect pilot-automation coordination, we performed a full-mission simulation study on one of the most advanced automated aircraft, the Airbus A-320. The results of this work indicate that mode errors and "automation surprises" still occur on these advanced aircraft. However, there appear to be more opportunities for delayed or missing interventions with undesirable system activities, possibly because of higher system autonomy and coupling.

Atomistic modeling of the low-frequency mechanical modes and Raman spectra of icosahedral virus capsids

NASA Astrophysics Data System (ADS)

Dykeman, Eric C.; Sankey, Otto F.

2010-02-01

We describe a technique for calculating the low-frequency mechanical modes and frequencies of a large symmetric biological molecule where the eigenvectors of the Hessian matrix are determined with full atomic detail. The method, which follows order N methods used in electronic structure theory, determines the subset of lowest-frequency modes while using group theory to reduce the complexity of the problem. We apply the method to three icosahedral viruses of various T numbers and sizes; the human viruses polio and hepatitis B, and the cowpea chlorotic mottle virus, a plant virus. From the normal-mode eigenvectors, we use a bond polarizability model to predict a low-frequency Raman scattering profile for the viruses. The full atomic detail in the displacement patterns combined with an empirical potential-energy model allows a comparison of the fully atomic normal modes with elastic network models and normal-mode analysis with only dihedral degrees of freedom. We find that coarse-graining normal-mode analysis (particularly the elastic network model) can predict the displacement patterns for the first few (˜10) low-frequency modes that are global and cooperative.

Normal modes of a small gamelan gong.

PubMed

Perrin, Robert; Elford, Daniel P; Chalmers, Luke; Swallowe, Gerry M; Moore, Thomas R; Hamdan, Sinin; Halkon, Benjamin J

2014-10-01

Studies have been made of the normal modes of a 20.7 cm diameter steel gamelan gong. A finite-element model has been constructed and its predictions for normal modes compared with experimental results obtained using electronic speckle pattern interferometry. Agreement was reasonable in view of the lack of precision in the manufacture of the instrument. The results agree with expectations for an axially symmetric system subject to small symmetry breaking. The extent to which the results obey Chladni's law is discussed. Comparison with vibrational and acoustical spectra enabled the identification of the small number of modes responsible for the sound output when played normally. Evidence of non-linear behavior was found, mainly in the form of subharmonics of true modes. Experiments using scanning laser Doppler vibrometry gave satisfactory agreement with the other methods.

Toothguide Trainer tests with color vision deficiency simulation monitor.

PubMed

Borbély, Judit; Varsányi, Balázs; Fejérdy, Pál; Hermann, Péter; Jakstat, Holger A

2010-01-01

The aim of this study was to evaluate whether simulated severe red and green color vision deficiency (CVD) influenced color matching results and to investigate whether training with Toothguide Trainer (TT) computer program enabled better color matching results. A total of 31 color normal dental students participated in the study. Every participant had to pass the Ishihara Test. Participants with a red/green color vision deficiency were excluded. A lecture on tooth color matching was given, and individual training with TT was performed. To measure the individual tooth color matching results in normal and color deficient display modes, the TT final exam was displayed on a calibrated monitor that served as a hardware-based method of simulating protanopy and deuteranopy. Data from the TT final exams were collected in normal and in severe red and green CVD-simulating monitor display modes. Color difference values for each participant in each display mode were computed (∑ΔE(ab)(*)), and the respective means and standard deviations were calculated. The Student's t-test was used in statistical evaluation. Participants made larger ΔE(ab)(*) errors in severe color vision deficient display modes than in the normal monitor mode. TT tests showed significant (p<0.05) difference in the tooth color matching results of severe green color vision deficiency simulation mode compared to normal vision mode. Students' shade matching results were significantly better after training (p=0.009). Computer-simulated severe color vision deficiency mode resulted in significantly worse color matching quality compared to normal color vision mode. Toothguide Trainer computer program improved color matching results. Copyright © 2010 Elsevier Ltd. All rights reserved.

Can superhorizon cosmological perturbations explain the acceleration of the universe?

NASA Astrophysics Data System (ADS)

Hirata, Christopher M.; Seljak, Uroš

2005-10-01

We investigate the recent suggestions by Barausse et al. and Kolb et al. that the acceleration of the universe could be explained by large superhorizon fluctuations generated by inflation. We show that no acceleration can be produced by this mechanism. We begin by showing how the application of Raychaudhuri equation to inhomogeneous cosmologies results in several “no go” theorems for accelerated expansion. Next we derive an exact solution for a specific case of initial perturbations, for which application of the Kolb et al. expressions leads to an acceleration, while the exact solution reveals that no acceleration is present. We show that the discrepancy can be traced to higher-order terms that were dropped in the Kolb et al. analysis. We proceed with the analysis of initial value formulation of general relativity to argue that causality severely limits what observable effects can be derived from superhorizon perturbations. By constructing a Riemann normal coordinate system on initial slice we show that no infrared divergence terms arise in this coordinate system. Thus any divergences found previously can be eliminated by a local rescaling of coordinates and are unobservable. We perform an explicit analysis of the variance of the deceleration parameter for the case of single-field inflation using usual coordinates and show that the infrared-divergent terms found by Barausse et al. and Kolb et al. cancel against several additional terms not considered in their analysis. Finally, we argue that introducing isocurvature perturbations does not alter our conclusion that the accelerating expansion of the universe cannot be explained by superhorizon modes.

Normal mode-guided transition pathway generation in proteins

PubMed Central

Lee, Byung Ho; Seo, Sangjae; Kim, Min Hyeok; Kim, Youngjin; Jo, Soojin; Choi, Moon-ki; Lee, Hoomin; Choi, Jae Boong

2017-01-01

The biological function of proteins is closely related to its structural motion. For instance, structurally misfolded proteins do not function properly. Although we are able to experimentally obtain structural information on proteins, it is still challenging to capture their dynamics, such as transition processes. Therefore, we need a simulation method to predict the transition pathways of a protein in order to understand and study large functional deformations. Here, we present a new simulation method called normal mode-guided elastic network interpolation (NGENI) that performs normal modes analysis iteratively to predict transition pathways of proteins. To be more specific, NGENI obtains displacement vectors that determine intermediate structures by interpolating the distance between two end-point conformations, similar to a morphing method called elastic network interpolation. However, the displacement vector is regarded as a linear combination of the normal mode vectors of each intermediate structure, in order to enhance the physical sense of the proposed pathways. As a result, we can generate more reasonable transition pathways geometrically and thermodynamically. By using not only all normal modes, but also in part using only the lowest normal modes, NGENI can still generate reasonable pathways for large deformations in proteins. This study shows that global protein transitions are dominated by collective motion, which means that a few lowest normal modes play an important role in this process. NGENI has considerable merit in terms of computational cost because it is possible to generate transition pathways by partial degrees of freedom, while conventional methods are not capable of this. PMID:29020017

Dynamics and Control of Flexible Space Vehicles

NASA Technical Reports Server (NTRS)

Likins, P. W.

1970-01-01

The purpose of this report is twofold: (1) to survey the established analytic procedures for the simulation of controlled flexible space vehicles, and (2) to develop in detail methods that employ a combination of discrete and distributed ("modal") coordinates, i.e., the hybrid-coordinate methods. Analytic procedures are described in three categories: (1) discrete-coordinate methods, (2) hybrid-coordinate methods, and (3) vehicle normal-coordinate methods. Each of these approaches is described and analyzed for its advantages and disadvantages, and each is found to have an area of applicability. The hybrid-coordinate method combines the efficiency of the vehicle normal-coordinate method with the versatility of the discrete-coordinate method, and appears to have the widest range of practical application. The results in this report have practical utility in two areas: (1) complex digital computer simulation of flexible space vehicles of arbitrary configuration subject to realistic control laws, and (2) preliminary control system design based on transfer functions for linearized models of dynamics and control laws.

Strength of Default Mode Resting-State Connectivity Relates to White Matter Integrity in Children

ERIC Educational Resources Information Center

Gordon, Evan M.; Lee, Philip S.; Maisog, Jose M.; Foss-Feig, Jennifer; Billington, Michael E.; VanMeter, John; Vaidya, Chandan J.

2011-01-01

A default mode network of brain regions is known to demonstrate coordinated activity during the resting state. While the default mode network is well characterized in adults, few investigations have focused upon its development. We scanned 9-13-year-old children with diffusion tensor imaging and resting-state functional magnetic resonance imaging.…

Pi-metal complexes of tetrapyrrolic systems. A novel coordination mode in "porphyrin-like" chemistry.

PubMed

Cuesta, Luciano; Sessler, Jonathan L

2009-09-01

The coordination chemistry of porphyrins and related tetrapyrrolic ligands has traditionally centered around the ability of these systems to form pyrrole N-ligated complexes via the formation of sigma bonds, either within the N(4) core or displaced above it. In fact, such sigma-complexes are known with almost every metal cation in the periodic table. However, a growing number of pi-complexes derived from tetrapyrrolic ligands have been reported in recent years. The underlying coordination mode, while still novel in the context of "porphyrin-like" chemistry, is already being recognized for the effects it can impart over the reactivity, as well as the spectroscopic, redox, electronic, and optical properties of various oligopyrrolic macrocycles. This critical review summarizes accomplishments made in this fast-emerging field (59 references).

Precise aircraft single-point positioning using GPS post-mission orbits and satellite clock corrections

NASA Astrophysics Data System (ADS)

Lachapelle, G.; Cannon, M. E.; Qiu, W.; Varner, C.

1996-09-01

Aircraft single point position accuracy is assessed through a comparison of the single point coordinates with corresponding DGPS-derived coordinates. The platform utilized for this evaluation is a Naval Air Warfare Center P-3 Orion aircraft. Data was collected over a period of about 40 hours, spread over six days, off Florida's East Coast in July 94, using DGPS reference stations in Jacksonville, FL, and Warminster, PA. The analysis of results shows that the consistency between aircraft single point and DGPS coordinates obtained in single point positioning mode and DGPS mode is about 1 m (rms) in latitude and longitude, and 2 m (rms) in height, with instantaneous errors of up to a few metres due to the effect of the ionosphere on the single point L1 solutions.

Pigeon interaction mode switch-based UAV distributed flocking control under obstacle environments.

PubMed

Qiu, Huaxin; Duan, Haibin

2017-11-01

Unmanned aerial vehicle (UAV) flocking control is a serious and challenging problem due to local interactions and changing environments. In this paper, a pigeon flocking model and a pigeon coordinated obstacle-avoiding model are proposed based on a behavior that pigeon flocks will switch between hierarchical and egalitarian interaction mode at different flight phases. Owning to the similarity between bird flocks and UAV swarms in essence, a distributed flocking control algorithm based on the proposed pigeon flocking and coordinated obstacle-avoiding models is designed to coordinate a heterogeneous UAV swarm to fly though obstacle environments with few informed individuals. The comparative simulation results are elaborated to show the feasibility, validity and superiority of our proposed algorithm. Copyright © 2017 ISA. Published by Elsevier Ltd. All rights reserved.

Using publically available forest inventory data in climate-based modes of tree species distribution: Examining effects of true versus altered location coordinates

Treesearch

Jacob Gibson; Gretchen Moisen; Tracey Frescino; Thomas C. Edwards

2013-01-01

Species distribution models (SDMs) were built with US Forest Inventory and Analysis (FIA) publicly available plot coordinates, which are altered for plot security purposes, and compared with SDMs built with true plot coordinates. Six species endemic to the western US, including four junipers (Juniperus deppeana var. deppeana, J. monosperma, J. occidentalis, J....

Understanding nuclear motions in molecules: Derivation of Eckart frame ro-vibrational Hamiltonian operators via a gateway Hamiltonian operator

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

Szalay, Viktor, E-mail: szalay.viktor@wigner.mta.hu

A new ro-vibrational Hamiltonian operator, named gateway Hamiltonian operator, with exact kinetic energy term, T-hat, is presented. It is in the Eckart frame and it is of the same form as Watson’s normal coordinate Hamiltonian. However, the vibrational coordinates employed are not normal coordinates. The new Hamiltonian is shown to provide easy access to Eckart frame ro-vibrational Hamiltonians with exact T-hat given in terms of any desired set of vibrational coordinates. A general expression of the Eckart frame ro-vibrational Hamiltonian operator is given and some of its properties are discussed.

Upper-Tropospheric Synoptic-Scale Waves. Part II: Maintenance and Excitation of Quasi Modes.

NASA Astrophysics Data System (ADS)

Rivest, Chantal; Farrell, Brian F.

1992-11-01

In a preceding paper a simple dynamical model for the maintenance of upper-tropospheric waves was proposed: the upper-level Eady normal modes. In this paper it is shown that these modes have counterparts in basic states with positive tropospheric gradients of potential vorticity, and that these counterparts can be maintained and excited on time scales consistent with observations.In the presence of infinitesimal positive tropospheric gradients of potential vorticity, the upper-level normal-mode solutions no longer exist. That the normal-mode solution disappears when gradients are infinitesimal represents an apparent singularity and challenges the interpretation of upper-level synoptic-scale waves as related to the upper-level Eady normal modes. What happens to the upper-level modal solution in the presence of tropospheric gradients of potential vorticity is examined in a series of initial-value experiments. Our results show that they become slowly decaying quasi modes. Mathematically the quasi modes consist of a superposition of singular modes sharply peaked in the phase speed domain, and their decay proceeds as the modes interfere with one another. We repeat these experiments in basic states with a smooth tropopause in the presence of tropospheric and stratospheric gradients, and similar results are obtained.Following a previous study by Farrell, a class of near-optimal initial conditions for the excitation of upper-level waves is identified. The initial conditions consist of upper-tropospheric disturbances that lean against the shear. They strongly excite upper-level waves not only in the absence of tropospheric potential vorticity gradients, but also in their presence. This result is important mathematically since it suggests that quasi modes are as likely to emerge from favorably configured initial disturbances as true normal modes, although the excitation is followed by a slow decay.

Vibrational spectra and normal coordinate analysis of diazepam, phenytoin and phenobarbitone

NASA Astrophysics Data System (ADS)

Gunasekaran, S.; Thilak Kumar, R.; Ponnusamy, S.

2006-12-01

Vibrational spectroscopy is an important tool for the structural investigation of the organic molecules. In the present investigation, a normal coordinate analysis has been carried out on some anti-epileptic drugs, viz. diazepam, phenytoin and phenobarbitone. Diazepam is a derivative of benzodiazepine, phenytoin is a derivative of hydanation and pheonobarbitone is a barbiturate. The infrared spectra of the compounds are recorded in the region 4000-400 cm -1 and Raman spectra are recorded in the region 3500-50 cm -1. From the structural point of view, diazepam, phenytoin and phenobarbitone have been assumed to C s point group. A systematic set of symmetry coordinates has been constructed for these compounds and Wilson's FG matrix method has been applied for the normal coordinate analysis using general quadratic valance force field. The potential energy distribution is also calculated to check the vibrational band assignments.

Quantized mode of a leaky cavity

NASA Astrophysics Data System (ADS)

Dutra, S. M.; Nienhuis, G.

2000-12-01

We use Thomson's classical concept of mode of a leaky cavity to develop a quantum theory of cavity damping. This theory generalizes the conventional system-reservoir theory of high-Q cavity damping to arbitrary Q. The small system now consists of damped oscillators corresponding to the natural modes of the leaky cavity rather than undamped oscillators associated with the normal modes of a fictitious perfect cavity. The formalism unifies semiclassical Fox-Li modes and the normal modes traditionally used for quantization. It also lays the foundations for a full quantum description of excess noise. The connection with Siegman's semiclassical work is straightforward. In a wider context, this theory constitutes a radical departure from present models of dissipation in quantum mechanics: unlike conventional models, system and reservoir operators no longer commute with each other. This noncommutability is an unavoidable consequence of having to use natural cavity modes rather than normal modes of a fictitious perfect cavity.

An approach to the quantization of black hole quasi-normal modes

NASA Astrophysics Data System (ADS)

Pal, Soham; Rajeev, Karthik; Shankaranarayanan, S.

2015-07-01

In this work, we derive the asymptotic quasi-normal modes of a Banados-Teitelboim-Zanelli (BTZ) black hole using a quantum field theoretic Lagrangian. The BTZ black hole is a very popular system in the context of 2 + 1-dimensional quantum gravity. However, to our knowledge the quasi-normal modes of the BTZ black hole have been studied only in the classical domain. Here we show a way to quantize the quasi-normal modes of the BTZ black hole by mapping it to the Bateman-Feschbach-Tikochinsky oscillator and the Caldirola-Kanai oscillator. We have also discussed a couple of other black hole potentials to which this method can be applied.

Zero frequency modes of the Maclaurin spheroids

NASA Astrophysics Data System (ADS)

Baumgart, D.; Friedman, J. L.

1986-05-01

The location of all zero-frequency modes of oscillation along the Maclaurin sequence are found for modes corresponding to oblate spheroidal harmonics with indices (l,m) where l less than 6 (equivalently, for modes described by Lagrangian displacements whose components in Cartesian coordinates are polynomials of degree less than or equal to 5). These points of zero frequency mark the onset of instability in each mode in the context of general relativity, or when a gravitational radiation reaction term is adjointed to the Newtonian theory.

A new fourth-order Fourier-Bessel split-step method for the extended nonlinear Schroedinger equation

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

Nash, Patrick L.

2008-01-10

Fourier split-step techniques are often used to compute soliton-like numerical solutions of the nonlinear Schroedinger equation. Here, a new fourth-order implementation of the Fourier split-step algorithm is described for problems possessing azimuthal symmetry in 3 + 1-dimensions. This implementation is based, in part, on a finite difference approximation {delta}{sub perpendicular} {sup FDA} of 1/r ({partial_derivative})/({partial_derivative}r) r({partial_derivative})/({partial_derivative}r) that possesses an associated exact unitary representation of e{sup i/2{lambda}}{sup {delta}{sub perpendicular}{sup FDA}}. The matrix elements of this unitary matrix are given by special functions known as the associated Bessel functions. Hence the attribute Fourier-Bessel for the method. The Fourier-Bessel algorithm is shown tomore » be unitary and unconditionally stable. The Fourier-Bessel algorithm is employed to simulate the propagation of a periodic series of short laser pulses through a nonlinear medium. This numerical simulation calculates waveform intensity profiles in a sequence of planes that are transverse to the general propagation direction, and labeled by the cylindrical coordinate z. These profiles exhibit a series of isolated pulses that are offset from the time origin by characteristic times, and provide evidence for a physical effect that may be loosely termed normal mode condensation. Normal mode condensation is consistent with experimentally observed pulse filamentation into a packet of short bursts, which may occur as a result of short, intense irradiation of a medium.« less

Hierarchical Time-Lagged Independent Component Analysis: Computing Slow Modes and Reaction Coordinates for Large Molecular Systems.

PubMed

Pérez-Hernández, Guillermo; Noé, Frank

2016-12-13

Analysis of molecular dynamics, for example using Markov models, often requires the identification of order parameters that are good indicators of the rare events, i.e. good reaction coordinates. Recently, it has been shown that the time-lagged independent component analysis (TICA) finds the linear combinations of input coordinates that optimally represent the slow kinetic modes and may serve in order to define reaction coordinates between the metastable states of the molecular system. A limitation of the method is that both computing time and memory requirements scale with the square of the number of input features. For large protein systems, this exacerbates the use of extensive feature sets such as the distances between all pairs of residues or even heavy atoms. Here we derive a hierarchical TICA (hTICA) method that approximates the full TICA solution by a hierarchical, divide-and-conquer calculation. By using hTICA on distances between heavy atoms we identify previously unknown relaxation processes in the bovine pancreatic trypsin inhibitor.

Effects of Imidazole Deprotonation on Vibrational Spectra of High-Spin Iron(II) Porphyrinates

PubMed Central

Hu, Chuanjiang; Peng, Qian; Silvernail, Nathan J.; Barabanschikov, Alexander; Zhao, Jiyong; Alp, E. Ercan; Sturhahn, Wolfgang; Sage, J. Timothy; Scheidt, W. Robert

2013-01-01

The effects of the deprotonation of coordinated imidazole on the dynamics of five-coordinate high-spin iron(II) porphyrinates have been investigated using nuclear resonance vibrational spectroscopy. Two complexes have been studied in detail with both powder and oriented single-crystal measurements. Changes in the vibrational spectra are clearly related to structural differences in the molecular structures that occur when imidazole is deprotonated. Most modes involving the simultaneous motion of iron and imidazolate are unresolved but the one mode that is resolved is found at higher frequency in the imidazolates. These out-of-plane results are in accord with earlier resonance Raman studies of heme proteins. We also show the imidazole vs. imidazolate differences in the in-plane vibrations that are not accessible to resonance Raman studies. The in-plane vibrations are at lower frequency in the imidazolate derivatives; the doming mode shifts are inconclusive. The stiffness, an experimentally determined force constant that averages the vibrational details to quantify the nearest-neighbor interactions, confirms that deprotonation inverts the relative strengths of axial and equatorial coordination. PMID:23470205

Dynamic model updating based on strain mode shape and natural frequency using hybrid pattern search technique

NASA Astrophysics Data System (ADS)

Guo, Ning; Yang, Zhichun; Wang, Le; Ouyang, Yan; Zhang, Xinping

2018-05-01

Aiming at providing a precise dynamic structural finite element (FE) model for dynamic strength evaluation in addition to dynamic analysis. A dynamic FE model updating method is presented to correct the uncertain parameters of the FE model of a structure using strain mode shapes and natural frequencies. The strain mode shape, which is sensitive to local changes in structure, is used instead of the displacement mode for enhancing model updating. The coordinate strain modal assurance criterion is developed to evaluate the correlation level at each coordinate over the experimental and the analytical strain mode shapes. Moreover, the natural frequencies which provide the global information of the structure are used to guarantee the accuracy of modal properties of the global model. Then, the weighted summation of the natural frequency residual and the coordinate strain modal assurance criterion residual is used as the objective function in the proposed dynamic FE model updating procedure. The hybrid genetic/pattern-search optimization algorithm is adopted to perform the dynamic FE model updating procedure. Numerical simulation and model updating experiment for a clamped-clamped beam are performed to validate the feasibility and effectiveness of the present method. The results show that the proposed method can be used to update the uncertain parameters with good robustness. And the updated dynamic FE model of the beam structure, which can correctly predict both the natural frequencies and the local dynamic strains, is reliable for the following dynamic analysis and dynamic strength evaluation.

Quantification and visualization of coordination during non-cyclic upper extremity motion.

PubMed

Fineman, Richard A; Stirling, Leia A

2017-10-03

There are many design challenges in creating at-home tele-monitoring systems that enable quantification and visualization of complex biomechanical behavior. One such challenge is robustly quantifying joint coordination in a way that is intuitive and supports clinical decision-making. This work defines a new measure of coordination called the relative coordination metric (RCM) and its accompanying normalization schemes. RCM enables quantification of coordination during non-constrained discrete motions. Here RCM is applied to a grasping task. Fifteen healthy participants performed a reach, grasp, transport, and release task with a cup and a pen. The measured joint angles were then time-normalized and the RCM time-series were calculated between the shoulder-elbow, shoulder-wrist, and elbow-wrist. RCM was normalized using four differing criteria: the selected joint degree of freedom, angular velocity, angular magnitude, and range of motion. Percent time spent in specified RCM ranges was used asa composite metric and was evaluated for each trial. RCM was found to vary based on: (1) chosen normalization scheme, (2) the stage within the task, (3) the object grasped, and (4) the trajectory of the motion. The RCM addresses some of the limitations of current measures of coordination because it is applicable to discrete motions, does not rely on cyclic repetition, and uses velocity-based measures. Future work will explore clinically relevant differences in the RCM as it is expanded to evaluate different tasks and patient populations. Copyright © 2017. Published by Elsevier Ltd.

Cockpit and cabin crew coordination

DOT National Transportation Integrated Search

1988-02-01

Cockpit and cabin crew coordination is crucial not only in emergencies, but : also during normal operations. The purposes of this study were to determine the : status of crew coordination in the industry and to identify the implications for : flight ...

Cockpit and cabin crew coordination

DOT National Transportation Integrated Search

1988-02-28

Cockpit and cabin crew coordination is crucial not only in emergencies, but also during normal operations. The purposes of this study were to determine the status of crew coordination in the industry and to identify the implications for flight safety...

Normal mode Rossby waves observed in the upper stratosphere

NASA Technical Reports Server (NTRS)

Hirooka, T.; Hirota, I.

1985-01-01

In recent years, observational evidence has been obtained for westward traveling planetary waves in the middle atmosphere with the aid of global data from satellites. There is no doubt that the fair portion of the observed traveling waves can be understood as the manifestation of the normal mode Rossby waves which are theoretically derived from the tidal theory. Some observational aspects of the structure and behavior of the normal model Rossby waves in the upper stratosphere are reported. The data used are the global stratospheric geopotential thickness and height analyses which are derived mainly from the Stratospheric Sounding Units (SSUs) on board TIROS-N and NOAA satellites. A clear example of the influence of the normal mode Rossby wave on the mean flow is reported. The mechanism considered is interference between the normal mode Rossby wave and the quasi-stationary wave.

Stereochemistry of complexes with double and triple metal-ligand bonds: a continuous shape measures analysis.

PubMed

Alvarez, Santiago; Menjón, Babil; Falceto, Andrés; Casanova, David; Alemany, Pere

2014-11-17

To each coordination polyhedron we can associate a normalized coordination polyhedron that retains the angular orientation of the central atom-ligand bonds but has all the vertices at the same distance from the center. The use of shape measures of these normalized coordination polyhedra provides a simple and efficient way of discriminating angular and bond distance distortions from an ideal polyhedron. In this paper we explore the applications of such an approach to analyses of several stereochemical problems. Among others, we discuss how to discern the off-center displacement of the metal from metal-ligand bond shortening distortions in families of square planar biscarbene and octahedral dioxo complexes. The normalized polyhedron approach is also shown to be very useful to understand stereochemical trends with the help of shape maps, minimal distortion pathways, and ligand association/dissociation pathways, illustrated by the Berry and anti Berry distortions of triple-bonded [X≡ML4] complexes, the square pyramidal geometries of Mo coordination polyhedra in oxido-reductases, the coordination geometries of actinyl complexes, and the tetrahedricity of heavy atom-substituted carbon centers.

Apoptotic cells can induce non-autonomous apoptosis through the TNF pathway

PubMed Central

Pérez-Garijo, Ainhoa; Fuchs, Yaron; Steller, Hermann

2013-01-01

Apoptotic cells can produce signals to instruct cells in their local environment, including ones that stimulate engulfment and proliferation. We identified a novel mode of communication by which apoptotic cells induce additional apoptosis in the same tissue. Strong induction of apoptosis in one compartment of the Drosophila wing disc causes apoptosis of cells in the other compartment, indicating that dying cells can release long-range death factors. We identified Eiger, the Drosophila tumor necrosis factor (TNF) homolog, as the signal responsible for apoptosis-induced apoptosis (AiA). Eiger is produced in apoptotic cells and, through activation of the c-Jun N-terminal kinase (JNK) pathway, is able to propagate the initial apoptotic stimulus. We also show that during coordinated cell death of hair follicle cells in mice, TNF-α is expressed in apoptotic cells and is required for normal cell death. AiA provides a mechanism to explain cohort behavior of dying cells that is seen both in normal development and under pathological conditions. DOI: http://dx.doi.org/10.7554/eLife.01004.001 PMID:24066226

A Coupled Aeroelastic Model for Launch Vehicle Stability Analysis

NASA Technical Reports Server (NTRS)

Orr, Jeb S.

2010-01-01

A technique for incorporating distributed aerodynamic normal forces and aeroelastic coupling effects into a stability analysis model of a launch vehicle is presented. The formulation augments the linear state-space launch vehicle plant dynamics that are compactly derived as a system of coupled linear differential equations representing small angular and translational perturbations of the rigid body, nozzle, and sloshing propellant coupled with normal vibration of a set of orthogonal modes. The interaction of generalized forces due to aeroelastic coupling and thrust can be expressed as a set of augmenting non-diagonal stiffness and damping matrices in modal coordinates with no penalty on system order. While the eigenvalues of the structural response in the presence of thrust and aeroelastic forcing can be predicted at a given flight condition independent of the remaining degrees of freedom, the coupled model provides confidence in closed-loop stability in the presence of rigid-body, slosh, and actuator dynamics. Simulation results are presented that characterize the coupled dynamic response of the Ares I launch vehicle and the impact of aeroelasticity on control system stability margins.

Discrimination of orbital angular momentum modes of the terahertz vortex beam using a diffractive mode transformer.

PubMed

Liu, Changming; Wei, Xuli; Niu, Liting; Wang, Kejia; Yang, Zhengang; Liu, Jinsong

2016-06-13

We present an efficient method to discriminate orbital angular momentum (OAM) of the terahertz (THz) vortex beam using a diffractive mode transformer. The mode transformer performs a log-polar coordinate transformation of the input THz vortex beam, which consists of two 3D-printed diffractive elements. A following lens separates each transformed OAM mode to a different lateral position in its focal plane. This method enables a simultaneous measurement over multiple OAM modes of the THz vortex beam. We experimentally demonstrate the measurement of seven individual OAM modes and two multiplexed OAM modes, which is in good agreement with simulations.

Helical localized wave solutions of the scalar wave equation.

PubMed

Overfelt, P L

2001-08-01

A right-handed helical nonorthogonal coordinate system is used to determine helical localized wave solutions of the homogeneous scalar wave equation. Introducing the characteristic variables in the helical system, i.e., u = zeta - ct and v = zeta + ct, where zeta is the coordinate along the helical axis, we can use the bidirectional traveling plane wave representation and obtain sets of elementary bidirectional helical solutions to the wave equation. Not only are these sets bidirectional, i.e., based on a product of plane waves, but they may also be broken up into right-handed and left-handed solutions. The elementary helical solutions may in turn be used to create general superpositions, both Fourier and bidirectional, from which new solutions to the wave equation may be synthesized. These new solutions, based on the helical bidirectional superposition, are members of the class of localized waves. Examples of these new solutions are a helical fundamental Gaussian focus wave mode, a helical Bessel-Gauss pulse, and a helical acoustic directed energy pulse train. Some of these solutions have the interesting feature that their shape and localization properties depend not only on the wave number governing propagation along the longitudinal axis but also on the normalized helical pitch.

A Pictorial Visualization of Normal Mode Vibrations of the Fullerene (C[subscript 60]) Molecule in Terms of Vibrations of a Hollow Sphere

ERIC Educational Resources Information Center

Dunn, Janette L.

2010-01-01

Understanding the normal mode vibrations of a molecule is important in the analysis of vibrational spectra. However, the complicated 3D motion of large molecules can be difficult to interpret. We show how images of normal modes of the fullerene molecule C[subscript 60] can be made easier to understand by superimposing them on images of the normal…

Acoustic-gravity waves in atmospheric and oceanic waveguides.

PubMed

Godin, Oleg A

2012-08-01

A theory of guided propagation of sound in layered, moving fluids is extended to include acoustic-gravity waves (AGWs) in waveguides with piecewise continuous parameters. The orthogonality of AGW normal modes is established in moving and motionless media. A perturbation theory is developed to quantify the relative significance of the gravity and fluid compressibility as well as sensitivity of the normal modes to variations in sound speed, flow velocity, and density profiles and in boundary conditions. Phase and group speeds of the normal modes are found to have certain universal properties which are valid for waveguides with arbitrary stratification. The Lamb wave is shown to be the only AGW normal mode that can propagate without dispersion in a layered medium.

Normal modes of the world's oceans: A numerical investigation using Proudman functions

NASA Technical Reports Server (NTRS)

Sanchez, Braulio V.; Morrow, Dennis

1993-01-01

The numerical modeling of the normal modes of the global oceans is addressed. The results of such modeling could be expected to serve as a guide in the analysis of observations and measurements intended to detect these modes. The numerical computation of normal modes of the global oceans is a field in which several investigations have obtained results during the past 15 years. The results seem to be model-dependent to an unsatisfactory extent. Some modeling areas, such as higher resolution of the bathymetry, inclusion of self-attraction and loading, the role of the Arctic Ocean, and systematic testing by means of diagnostic models are addressed. The results show that the present state of the art is such that a final solution to the normal mode problem still lies in the future. The numerical experiments show where some of the difficulties are and give some insight as to how to proceed in the future.

On functional determinants of matrix differential operators with multiple zero modes

NASA Astrophysics Data System (ADS)

Falco, G. M.; Fedorenko, Andrei A.; Gruzberg, Ilya A.

2017-12-01

We generalize the method of computing functional determinants with a single excluded zero eigenvalue developed by McKane and Tarlie to differential operators with multiple zero eigenvalues. We derive general formulas for such functional determinants of r× r matrix second order differential operators O with 0 < n ≤slant 2r linearly independent zero modes. We separately discuss the cases of the homogeneous Dirichlet boundary conditions, when the number of zero modes cannot exceed r, and the case of twisted boundary conditions, including the periodic and anti-periodic ones, when the number of zero modes is bounded above by 2r. In all cases the determinants with excluded zero eigenvalues can be expressed only in terms of the n zero modes and other r-n or 2r-n (depending on the boundary conditions) solutions of the homogeneous equation O h=0 , in the spirit of Gel’fand-Yaglom approach. In instanton calculations, the contribution of the zero modes is taken into account by introducing the so-called collective coordinates. We show that there is a remarkable cancellation of a factor (involving scalar products of zero modes) between the Jacobian of the transformation to the collective coordinates and the functional fluctuation determinant with excluded zero eigenvalues. This cancellation drastically simplifies instanton calculations when one uses our formulas.

CW EPR parameters reveal cytochrome P450 ligand binding modes.

PubMed

Lockart, Molly M; Rodriguez, Carlo A; Atkins, William M; Bowman, Michael K

2018-06-01

Cytochrome P450 (CYP) monoxygenses utilize heme cofactors to catalyze oxidation reactions. They play a critical role in metabolism of many classes of drugs, are an attractive target for drug development, and mediate several prominent drug interactions. Many substrates and inhibitors alter the spin state of the ferric heme by displacing the heme's axial water ligand in the resting enzyme to yield a five-coordinate iron complex, or they replace the axial water to yield a nitrogen-ligated six-coordinate iron complex, which are traditionally assigned by UV-vis spectroscopy. However, crystal structures and recent pulsed electron paramagnetic resonance (EPR) studies find a few cases where molecules hydrogen bond to the axial water. The water-bridged drug-H 2 O-heme has UV-vis spectra similar to nitrogen-ligated, six-coordinate complexes, but are closer to "reverse type I" complexes described in older liteature. Here, pulsed and continuous wave (CW) EPR demonstrate that water-bridged complexes are remarkably common among a range of nitrogenous drugs or drug fragments that bind to CYP3A4 or CYP2C9. Principal component analysis reveals a distinct clustering of CW EPR spectral parameters for water-bridged complexes. CW EPR reveals heterogeneous mixtures of ligated states, including multiple directly-coordinated complexes and water-bridged complexes. These results suggest that water-bridged complexes are under-represented in CYP structural databases and can have energies similar to other ligation modes. The data indicates that water-bridged binding modes can be identified and distinguished from directly-coordinated binding by CW EPR. Copyright © 2018 Elsevier Inc. All rights reserved.

Thermodynamics of Anharmonic Systems: Uncoupled Mode Approximations for Molecules

DOE PAGES

Li, Yi-Pei; Bell, Alexis T.; Head-Gordon, Martin

2016-05-26

The partition functions, heat capacities, entropies, and enthalpies of selected molecules were calculated using uncoupled mode (UM) approximations, where the full-dimensional potential energy surface for internal motions was modeled as a sum of independent one-dimensional potentials for each mode. The computational cost of such approaches scales the same with molecular size as standard harmonic oscillator vibrational analysis using harmonic frequencies (HO hf). To compute thermodynamic properties, a computational protocol for obtaining the energy levels of each mode was established. The accuracy of the UM approximation depends strongly on how the one-dimensional potentials of each modes are defined. If the potentialsmore » are determined by the energy as a function of displacement along each normal mode (UM-N), the accuracies of the calculated thermodynamic properties are not significantly improved versus the HO hf model. Significant improvements can be achieved by constructing potentials for internal rotations and vibrations using the energy surfaces along the torsional coordinates and the remaining vibrational normal modes, respectively (UM-VT). For hydrogen peroxide and its isotopologs at 300 K, UM-VT captures more than 70% of the partition functions on average. By con trast, the HO hf model and UM-N can capture no more than 50%. For a selected test set of C2 to C8 linear and branched alkanes and species with different moieties, the enthalpies calculated using the HO hf model, UM-N, and UM-VT are all quite accurate comparing with reference values though the RMS errors of the HO model and UM-N are slightly higher than UM-VT. However, the accuracies in entropy calculations differ significantly between these three models. For the same test set, the RMS error of the standard entropies calculated by UM-VT is 2.18 cal mol -1 K -1 at 1000 K. By contrast, the RMS error obtained using the HO model and UM-N are 6.42 and 5.73 cal mol -1 K -1, respectively. For a test set composed of nine alkanes ranging from C5 to C8, the heat capacities calculated with the UM-VT model agree with the experimental values to within a RMS error of 0.78 cal mol -1 K -1 , which is less than one-third of the RMS error of the HO hf (2.69 cal mol -1 K -1) and UM-N (2.41 cal mol -1 K -1) models.« less

New water soluble heterometallic complex showing unpredicted coordination modes of EDTA

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

Mudsainiyan, R.K., E-mail: mudsainiyanrk@gmail.com; Jassal, A.K.; Chawla, S.K., E-mail: sukhvinder.k.chawla@gmail.com

2015-10-15

A mesoporous 3D polymeric complex (I) having formula ([Zr(IV)O-μ{sup 3}-(EDTA)Fe(III)OH]·H{sub 2}O){sub n} has been crystallized and characterized by various techniques. Single-crystal X-ray diffraction analysis revealed that complex (I) crystallized in chiral monoclinic space group Cc (space group no. 9) with unexpected coordination modes of EDTA and mixture of two transition metal ions. In this complex, the coordination number of Zr(IV) ion is seven where four carboxylate oxygen atoms, two nitrogen atoms, one oxide atom are coordinating with Zr(IV). Fe(III) is four coordinated and its coordination environment is composed of three different carboxylic oxygen atoms from three different EDTA and onemore » oxygen atom of –OH group. The structure consists of 4-c and 16-c (2-nodal) net with new topology and point symbol for net is (3{sup 36}·4{sup 54}·5{sup 30})·(3{sup 6}). TGA study and XRPD pattern showed that the coordination polymer is quite stable even after losing water molecule and –OH ion. Quenching behavior in fluorescence of ligand is observed by complexation with transition metal ions is due to n–π⁎ transition. The SEM micrograph shows the morphology of complex (I) exhibits spherical shape with size ranging from 50 to 280 nm. The minimum N{sub 2} (S{sub BET}=8.7693 m{sup 2}/g) and a maximum amount of H{sub 2} (high surface area=1044.86 m{sup 2}/g (STP)) could be adsorbed at 77 K. From DLS study, zeta potential is calculated i.e. −7.94 shows the negative charges on the surface of complex. Hirshfeld surface analysis and fingerprint plots revealed influence of weak or non bonding interactions in crystal packing of complex. - Graphical abstract: The complex (I) crystallized with unexpected coordination modes of EDTA having 4-c, 16-c net with new topology and point symbol is (3{sup 36}·4{sup 54}·5{sup 30})·(3{sup 6}). TGA study and XRPD pattern proved its stability with high preference of H{sub 2} uptake by complex. - Highlights: • 3D complex having unexpected coordination modes of EDTA with Zr(IV) and Fe(III). • The structure consists of 4-c and 16-c (2-nodal) net with new topology. • Reasonable S{sub BET} (8.7693 m{sup 2}/g) but high H{sub 2} uptake (1044.86 m{sup 2}/g) due to limited pore size. • Quenching behavior due to n–π⁎ transition by complexation with transition metal ions. • From DLS study, zeta potential value is −7.94.« less

Interpersonal dynamics and relative positioning to scoring target of performers in 1 vs. 1 sub-phases of team sports.

PubMed

Esteves, Pedro T; Araújo, Duarte; Davids, Keith; Vilar, Luís; Travassos, Bruno; Esteves, Carlos

2012-01-01

In this study, we examined the effects of relative positioning of attacker-defender dyads to the basket on interpersonal coordination tendencies in basketball. To achieve this aim, four right-hand dominant basketball players performed in a 1 vs. 1 sub-phase, at nine different playing locations relative to the basket (from 0° to 180°, in 20° increments). Performers' movement displacement trajectories were video-recorded and digitized in 162 trials. Results showed that interpersonal coordination tendencies changed according to the scaling of the relative position of performers to the basket. Stable in-phase modes of coordination were observed between performers' longitudinal and lateral displacements (50.47% and 43.02%) on the left side of the court. On the right side of the court, a shift in the dominant mode of coordination was observed to a defender lead-lag of -30°, both for longitudinal and lateral displacements (30.51% and 32.65%). These results suggest how information about dribbler hand dominance and relative position to the basket may have constrained attacker-defender coordination tendencies in 1 vs. 1 sub-phases of basketball.

(De)stabilization of Required and Spontaneous Postural Dynamics with Learning

ERIC Educational Resources Information Center

Faugloire, Elise; Bardy, Benoit G.; Stoffregen, Thomas A.

2009-01-01

The present research examined how learning a new ankle-hip coordination influenced the preexisting postural repertoire. Standing participants learned a new ankle-hip coordination mode (relative phase of 90[degrees]). Before and after practice, postural patterns were evaluated in two different tasks. In the required task, specific ankle-hip…

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

Wykes, M., E-mail: mikewykes@gmail.com; Parambil, R.; Gierschner, J.

Here, we present a general approach to treating vibronic coupling in molecular crystals based on atomistic simulations of large clusters. Such clusters comprise model aggregates treated at the quantum chemical level embedded within a realistic environment treated at the molecular mechanics level. As we calculate ground and excited state equilibrium geometries and vibrational modes of model aggregates, our approach is able to capture effects arising from coupling to intermolecular degrees of freedom, absent from existing models relying on geometries and normal modes of single molecules. Using the geometries and vibrational modes of clusters, we are able to simulate the fluorescencemore » spectra of aggregates for which the lowest excited state bears negligible oscillator strength (as is the case, e.g., ideal H-aggregates) by including both Franck-Condon (FC) and Herzberg-Teller (HT) vibronic transitions. The latter terms allow the adiabatic excited state of the cluster to couple with vibrations in a perturbative fashion via derivatives of the transition dipole moment along nuclear coordinates. While vibronic coupling simulations employing FC and HT terms are well established for single-molecules, to our knowledge this is the first time they are applied to molecular aggregates. Here, we apply this approach to the simulation of the low-temperature fluorescence spectrum of para-distyrylbenzene single-crystal H-aggregates and draw comparisons with coarse-grained Frenkel-Holstein approaches previously extensively applied to such systems.« less

Noncircular features in Saturn's rings III: The Cassini Division

NASA Astrophysics Data System (ADS)

French, Richard G.; Nicholson, Philip D.; McGhee-French, Colleen A.; Lonergan, Katherine; Sepersky, Talia; Hedman, Mathew M.; Marouf, Essam A.; Colwell, Joshua E.

2016-08-01

We have conducted a comprehensive survey of 22 sharp-edged ringlets and gaps in the Cassini Division of Saturn's rings, making use of nearly 200 high-SNR stellar and radio occultation chords obtained by the Cassini VIMS, UVIS, and RSS instruments between 2005 and 2013. We measure eccentricities from as small as ae = 80 m to nearly 30 km, free normal modes with amplitudes from ∼ 0.1 to 4.1 km, and detectable inclinations as small as asini = 0.2 km. Throughout the entire region, the Mimas 2.1 ILR (inner Lindblad resonance) produces systematic forced m = 2 distortions that quantitatively match the expected amplitudes, phases, and pattern speed. The narrow Russell, Jeffreys, Kuiper, Bessel, and Barnard gaps are simplest, and do not contain dense ringlets. Their outer edges are generally quite sharp and four of them are circular to within ∼0.25 km, whereas most of the inner gap edges have significant eccentricities. Three gaps are more complex, containing one or more isolated ringlets. First among these is the 361 km-wide Huygens gap, containing two ringlets. The wider Huygens ringlet has nearly identical eccentricities on the two edges, in addition to OLR-type (outer Lindblad resonance) normal modes on the inner edge and ILR-type modes on the outer edge. A secondary m = 1 (eccentric) mode is present on the outer edge of the ringlet, with a pattern speed similar to that of the B ring's outer edge. Variations in the ringlet's width are complex, but are statistically consistent with the expected magnitudes resulting from the random superposition of the multiple normal modes on the two edges. Also present in the Huygens gap is the very narrow so-called Strange ringlet, with a substantial eccentricity and inclination, as well as both ILR- and OLR-type normal modes. The 100 km-wide Herschel gap's inner edge is highly eccentric, with at least seven ILR-type normal modes. The outer gap edge is also eccentric, and hosts four OLR-type normal modes, and a secondary m = 1 mode with a pattern speed quite close to that of the B ring's outer edge. The Herschel ringlet itself is eccentric and inclined, but neither the pericenters nor the nodes are well-aligned. The third of the complex gaps is the 241 km-wide Laplace gap, containing the Laplace ringlet. Both gap edges are eccentric, with very similar pericenter longitudes and apsidal precession rates, in spite of their large radial separation. The Laplace ringlet has eccentric edges and an abundance of normal modes. Like the Herschel ringlet, the Laplace ringlet does not precess rigidly and does not conform to the usual dynamical picture of an eccentric ringlet. Normal modes are abundant in the Cassini Division. Consistently, we find free ILR-type normal modes (m > 0) at the outer edges of ringlets and the inner edges of gaps, and free OLR-type normal modes (m ≤ 0) at inner ringlet edges and outer edges of gaps, as expected from the resonant cavity model of normal modes. We estimate the surface density of ring features from the resonance locations of the normal modes. The Cassini Division exhibits apsidal precession rates that are anomalously large, compared to the predicted values based on Saturn's zonal gravity field. The overall radial trend matches the secular contribution expected from the nearby B ring, assuming a surface mass density of Σ = 100 gm cm-2. However, the outer edges of the Huygens and Laplace gaps, and the outer edge of the Laplace ringlet, have conspicuously large residuals, exceeding their predicted precession rates by more than 0 .03∘d-1 . These patterns are probably the result of forcing by nearby ring material, but at present we cannot account for them in detail.

Real-Time Processing of Pressure-Sensitive Paint Images

DTIC Science & Technology

2006-12-01

intermediate or final data to the hard disk in 3D grid format. In addition to the pressure or pressure coefficient at every grid point, the saved file may...occurs. Nevertheless, to achieve an accurate mapping between 2D image coordinates and 3D spatial coordinates, additional parameters must be introduced. A...improved mapping between the 2D and 3D coordinates. In a more sophisticated approach, additional terms corresponding to specific deformation modes

Polyad breaking phenomenon associated with a local-to-normal mode transition and suitability to estimate force constants

NASA Astrophysics Data System (ADS)

Bermúdez-Montaña, M.; Lemus, R.; Castaños, O.

2017-12-01

In a system of two interacting harmonic oscillators a local-to-normal mode transition is manifested as a polyad breaking phenomenon. This phenomenon is associated with the suitability to estimate zeroth-order force constants in the framework of a local mode description. This transition is also exhibited in two interacting Morse oscillators. To study this case, an appropriate parameterisation going from a molecule with local mode behaviour (H2O) to a molecule presenting a normal mode behaviour (CO2) is introduced. Concepts from quantum mechanics like fidelity, entropy and probability density, as well from nonlinear classical mechanics like Poincaré sections are used to detect the transition region. It is found that fidelity and entropy are sensitive complementary properties to detect the local-to-normal transition. Poincaré sections allow the local-to-normal transition to be detected through the appearance of chaos as a consequence of the polyad breaking phenomenon. In addition, two kinds of avoided energy crossings are identified in accordance with the different regions of the spectrum.

On Three-dimensional Structures in Relativistic Hydrodynamic Jets

NASA Astrophysics Data System (ADS)

Hardee, Philip E.

2000-04-01

The appearance of wavelike helical structures on steady relativistic jets is studied using a normal mode analysis of the linearized fluid equations. Helical structures produced by the normal modes scale relative to the resonant (most unstable) wavelength and not with the absolute wavelength. The resonant wavelength of the normal modes can be less than the jet radius even on highly relativistic jets. High-pressure regions helically twisted around the jet beam may be confined close to the jet surface, penetrate deeply into the jet interior, or be confined to the jet interior. The high-pressure regions range from thin and ribbon-like to thick and tubelike depending on the mode and wavelength. The wave speeds can be significantly different at different wavelengths but are less than the flow speed. The highest wave speed for the jets studied has a Lorentz factor somewhat more than half that of the underlying flow speed. A maximum pressure fluctuation criterion found through comparison between theory and a set of relativistic axisymmetric jet simulations is applied to estimate the maximum amplitudes of the helical, elliptical, and triangular normal modes. Transverse velocity fluctuations for these asymmetric modes are up to twice the amplitude of those associated with the axisymmetric pinch mode. The maximum amplitude of jet distortions and the accompanying velocity fluctuations at, for example, the resonant wavelength decreases as the Lorentz factor increases. Long-wavelength helical surface mode and shorter wavelength helical first body mode generated structures should be the most significant. Emission from high-pressure regions as they twist around the jet beam can vary significantly as a result of angular variation in the flow direction associated with normal mode structures if they are viewed at about the beaming angle θ=1/γ. Variation in the Doppler boost factor can lead to brightness asymmetries by factors up to 6 as long-wavelength helical structure produced by the helical surface mode winds around the jet. Higher order surface modes and first body modes produce less variation. Angular variation in the flow direction associated with the helical mode appears consistent with precessing jet models that have been proposed to explain the variability in 3C 273 and BL Lac object AO 0235+164. In particular, cyclic angular variation in the flow direction produced by the normal modes could produce the activity seen in BL Lac object OJ 287. Jet precession provides a mechanism for triggering the helical modes on multiple length scales, e.g., the galactic superluminal GRO J1655-40.

Quasi-Normal Modes of Stars and Black Holes.

PubMed

Kokkotas, Kostas D; Schmidt, Bernd G

1999-01-01

Perturbations of stars and black holes have been one of the main topics of relativistic astrophysics for the last few decades. They are of particular importance today, because of their relevance to gravitational wave astronomy. In this review we present the theory of quasi-normal modes of compact objects from both the mathematical and astrophysical points of view. The discussion includes perturbations of black holes (Schwarzschild, Reissner-Nordström, Kerr and Kerr-Newman) and relativistic stars (non-rotating and slowly-rotating). The properties of the various families of quasi-normal modes are described, and numerical techniques for calculating quasi-normal modes reviewed. The successes, as well as the limits, of perturbation theory are presented, and its role in the emerging era of numerical relativity and supercomputers is discussed.

Atmospheric resonances of the Rayleigh and tsunami normal modes and its sensitivity to local time and geographical location.

NASA Astrophysics Data System (ADS)

Rakoto, V.; Astafyeva, E.; Lognonne, P. H.

2017-12-01

It is known that natural hazard events, such as earthquakes, tsunamis, volcano eruptions, etc. can generate atmospheric/ionospheric perturbations. During earthquakes, vertical displacements of the ground or of the ocean floor generate acoustic-gravity waves that further propagate upward in the upper atmosphere and ionosphere. In turn, tsunamis propagating in the open sea, generate gravity waves which propagate obliquely and reach the ionosphere in 45-60 min. The properties of the atmospheric "channel" in the vertical and oblique propagation depend on a variety of factors such as solar and geomagnetic conditions, latitude, local time, season, and their influence on propagation and properties of co-seismic and co-tsunamic perturbations is not well understood yet. In this work, we use present a detailed study of the coupling efficiency between solid earth, ocean and atmosphere. For this purpose, we use the normal mode technique extended to the whole solid Earth-ocean-atmosphere system. In our study, we focus on the Rayleigh modes (solid modes) and tsunami modes (oceanic modes). As the normal modes amplitude are also depending on the spatial and temporal variation of the structure of the atmosphere, we also performed a sensitivity study location of the normal modes amplitude with local time and geographical position.

Towards black-box calculations of tunneling splittings obtained from vibrational structure methods based on normal coordinates.

PubMed

Neff, Michael; Rauhut, Guntram

2014-02-05

Multidimensional potential energy surfaces obtained from explicitly correlated coupled-cluster calculations and further corrections for high-order correlation contributions, scalar relativistic effects and core-correlation energy contributions were generated in a fully automated fashion for the double-minimum benchmark systems OH3(+) and NH3. The black-box generation of the potentials is based on normal coordinates, which were used in the underlying multimode expansions of the potentials and the μ-tensor within the Watson operator. Normal coordinates are not the optimal choice for describing double-minimum potentials and the question remains if they can be used for accurate calculations at all. However, their unique definition is an appealing feature, which removes remaining errors in truncated potential expansions arising from different choices of curvilinear coordinate systems. Fully automated calculations are presented, which demonstrate, that the proposed scheme allows for the determination of energy levels and tunneling splittings as a routine application. Copyright © 2013 Elsevier B.V. All rights reserved.

Normal modes of weak colloidal gels

NASA Astrophysics Data System (ADS)

Varga, Zsigmond; Swan, James W.

2018-01-01

The normal modes and relaxation rates of weak colloidal gels are investigated in calculations using different models of the hydrodynamic interactions between suspended particles. The relaxation spectrum is computed for freely draining, Rotne-Prager-Yamakawa, and accelerated Stokesian dynamics approximations of the hydrodynamic mobility in a normal mode analysis of a harmonic network representing several colloidal gels. We find that the density of states and spatial structure of the normal modes are fundamentally altered by long-ranged hydrodynamic coupling among the particles. Short-ranged coupling due to hydrodynamic lubrication affects only the relaxation rates of short-wavelength modes. Hydrodynamic models accounting for long-ranged coupling exhibit a microscopic relaxation rate for each normal mode, λ that scales as l-2, where l is the spatial correlation length of the normal mode. For the freely draining approximation, which neglects long-ranged coupling, the microscopic relaxation rate scales as l-γ, where γ varies between three and two with increasing particle volume fraction. A simple phenomenological model of the internal elastic response to normal mode fluctuations is developed, which shows that long-ranged hydrodynamic interactions play a central role in the viscoelasticity of the gel network. Dynamic simulations of hard spheres that gel in response to short-ranged depletion attractions are used to test the applicability of the density of states predictions. For particle concentrations up to 30% by volume, the power law decay of the relaxation modulus in simulations accounting for long-ranged hydrodynamic interactions agrees with predictions generated by the density of states of the corresponding harmonic networks as well as experimental measurements. For higher volume fractions, excluded volume interactions dominate the stress response, and the prediction from the harmonic network density of states fails. Analogous to the Zimm model in polymer physics, our results indicate that long-ranged hydrodynamic interactions play a crucial role in determining the microscopic dynamics and macroscopic properties of weak colloidal gels.

Photometrical Research of GSS ≪INTELSAT 10-02≫

NASA Astrophysics Data System (ADS)

Sukhov, P. P.; Karpenko, G. F.; Epishev, V. P.; Motrunych, I. I.

On example of the studies the obtained coordinate and photometrical data GSS ≪Intelsat 10-02≫ is shown as possible surveillance with the help of ground-based optical facilities dynamic state satellite and his behaviors on orbit. The analysis of variation character of the light curves in B,V,R filters, time intervals between the flashes, the color indexes variation shows that the systems of stabilization of the platform, the transceiving antennas and the solar panels worked in operating normal mode during the dates of observation. The solar panels orientation relative to the Sun maintains well enough, rotated practically along the equtor plane tracking the Sun's path (the Earth's rotation). Orientation to axis of the rotation of the platform practically remains to be unchanged to direction on the centre of the masses of the Earth.

Direct Numerical Simulation and Theories of Wall Turbulence with a Range of Pressure Gradients

NASA Technical Reports Server (NTRS)

Coleman, G. N.; Garbaruk, A.; Spalart, P. R.

2014-01-01

A new Direct Numerical Simulation (DNS) of Couette-Poiseuille flow at a higher Reynolds number is presented and compared with DNS of other wall-bounded flows. It is analyzed in terms of testing semi-theoretical proposals for universal behavior of the velocity, mixing length, or eddy viscosity in pressure gradients, and in terms of assessing the accuracy of two turbulence models. These models are used in two modes, the traditional one with only a dependence on the wall-normal coordinate y, and a newer one in which a lateral dependence on z is added. For pure Couette flow and the Couette-Poiseuille case considered here, this z-dependence allows some models to generate steady streamwise vortices, which generally improves the agreement with DNS and experiment. On the other hand, it complicates the comparison between DNS and models.

Potential energy surface interpolation with neural networks for instanton rate calculations

NASA Astrophysics Data System (ADS)

Cooper, April M.; Hallmen, Philipp P.; Kästner, Johannes

2018-03-01

Artificial neural networks are used to fit a potential energy surface (PES). We demonstrate the benefits of using not only energies but also their first and second derivatives as training data for the neural network. This ensures smooth and accurate Hessian surfaces, which are required for rate constant calculations using instanton theory. Our aim was a local, accurate fit rather than a global PES because instanton theory requires information on the potential only in the close vicinity of the main tunneling path. Elongations along vibrational normal modes at the transition state are used as coordinates for the neural network. The method is applied to the hydrogen abstraction reaction from methanol, calculated on a coupled-cluster level of theory. The reaction is essential in astrochemistry to explain the deuteration of methanol in the interstellar medium.

Topography-coupled resonance between Mars normal-modes and the tidal force of the Phobos

NASA Astrophysics Data System (ADS)

Tian, Y.; Zheng, Y.

2016-12-01

Phobos is the largest moon of Mars. The gravity attraction of Phobos to Mars is a periodic force, which may excite seismic waves inside Mars. Since Phobos is below the synchronous orbit, its orbit is continuously decreasing due to the tidal effect. This will result in a monotonic increase in its orbital frequency, which may eventually intrude into the seismic normal-mode frequency range to cause resonance. The objective of this research is to investigate whether such a resonance phenomenon can occur and what the consequence is. As we know, resonance happens when the periodic tidal force has a similar frequency as that of martian normal modes. It can be shown that such a resonance will not occur if Mars is perfectly spherical because the tidal force can only excite modes of the same angular order. For the same angular order, the tidal force frequencies are always smaller than those of the normal modes. However, when we consider the effect of topography of Mars, the resonance can occur because of coupling of normal modes. We use numerical method to calculate when the resonance will occur. We firstly solve for the normal modes of Mars by idealizing it as a solid elastic sphere. At the second step, we calculate the excitation effect of gravitational force from Phobos on each individual normal mode. For example, the gravity tidal force F at L=5, m=5 F55 can excite a normal mode 0S5 which can be coupled to 0T2. The third step is to calculate the frequency that the resonance will happen. For example, when the rotation frequency of Phobos increase to 0.8 mRad/s, the tidal force at L=5, m=5 can reach 4mRad/s which is the eigen-frequency of 0T2. Since we have calculated the coupling factors between each individual mode, the amplitude coefficients can be solved by a linear equation. We can observe a 100 times of amplitude increase of mode 0T2, which convince us the resonance will happen. The resonance may cause large amplitude of ground vibration of Mars. From our calculation, when the resonance happen, the energy dissipation rate will be greatly increased, which will make Phobos falling much faster. Eventually, Phobos will hit Mars in a very short time. Our research may give us a new prospective on early formation of planets.

Comparative study of various normal mode analysis techniques based on partial Hessians.

PubMed

Ghysels, An; Van Speybroeck, Veronique; Pauwels, Ewald; Catak, Saron; Brooks, Bernard R; Van Neck, Dimitri; Waroquier, Michel

2010-04-15

Standard normal mode analysis becomes problematic for complex molecular systems, as a result of both the high computational cost and the excessive amount of information when the full Hessian matrix is used. Several partial Hessian methods have been proposed in the literature, yielding approximate normal modes. These methods aim at reducing the computational load and/or calculating only the relevant normal modes of interest in a specific application. Each method has its own (dis)advantages and application field but guidelines for the most suitable choice are lacking. We have investigated several partial Hessian methods, including the Partial Hessian Vibrational Analysis (PHVA), the Mobile Block Hessian (MBH), and the Vibrational Subsystem Analysis (VSA). In this article, we focus on the benefits and drawbacks of these methods, in terms of the reproduction of localized modes, collective modes, and the performance in partially optimized structures. We find that the PHVA is suitable for describing localized modes, that the MBH not only reproduces localized and global modes but also serves as an analysis tool of the spectrum, and that the VSA is mostly useful for the reproduction of the low frequency spectrum. These guidelines are illustrated with the reproduction of the localized amine-stretch, the spectrum of quinine and a bis-cinchona derivative, and the low frequency modes of the LAO binding protein. 2009 Wiley Periodicals, Inc.

Comparative Study of Various Normal Mode Analysis Techniques Based on Partial Hessians

PubMed Central

GHYSELS, AN; VAN SPEYBROECK, VERONIQUE; PAUWELS, EWALD; CATAK, SARON; BROOKS, BERNARD R.; VAN NECK, DIMITRI; WAROQUIER, MICHEL

2014-01-01

Standard normal mode analysis becomes problematic for complex molecular systems, as a result of both the high computational cost and the excessive amount of information when the full Hessian matrix is used. Several partial Hessian methods have been proposed in the literature, yielding approximate normal modes. These methods aim at reducing the computational load and/or calculating only the relevant normal modes of interest in a specific application. Each method has its own (dis)advantages and application field but guidelines for the most suitable choice are lacking. We have investigated several partial Hessian methods, including the Partial Hessian Vibrational Analysis (PHVA), the Mobile Block Hessian (MBH), and the Vibrational Subsystem Analysis (VSA). In this article, we focus on the benefits and drawbacks of these methods, in terms of the reproduction of localized modes, collective modes, and the performance in partially optimized structures. We find that the PHVA is suitable for describing localized modes, that the MBH not only reproduces localized and global modes but also serves as an analysis tool of the spectrum, and that the VSA is mostly useful for the reproduction of the low frequency spectrum. These guidelines are illustrated with the reproduction of the localized amine-stretch, the spectrum of quinine and a bis-cinchona derivative, and the low frequency modes of the LAO binding protein. PMID:19813181

Novel metals and metal complexes as platforms for cancer therapy.

PubMed

Frezza, Michael; Hindo, Sarmad; Chen, Di; Davenport, Andrew; Schmitt, Sara; Tomco, Dajena; Dou, Q Ping

2010-06-01

Metals are essential cellular components selected by nature to function in several indispensable biochemical processes for living organisms. Metals are endowed with unique characteristics that include redox activity, variable coordination modes, and reactivity towards organic substrates. Due to their reactivity, metals are tightly regulated under normal conditions and aberrant metal ion concentrations are associated with various pathological disorders, including cancer. For these reasons, coordination complexes, either as drugs or prodrugs, become very attractive probes as potential anticancer agents. The use of metals and their salts for medicinal purposes, from iatrochemistry to modern day, has been present throughout human history. The discovery of cisplatin, cis-[Pt(II) (NH(3))(2)Cl(2)], was a defining moment which triggered the interest in platinum(II)- and other metal-containing complexes as potential novel anticancer drugs. Other interests in this field address concerns for uptake, toxicity, and resistance to metallodrugs. This review article highlights selected metals that have gained considerable interest in both the development and the treatment of cancer. For example, copper is enriched in various human cancer tissues and is a co-factor essential for tumor angiogenesis processes. However the use of copper-binding ligands to target tumor copper could provide a novel strategy for cancer selective treatment. The use of nonessential metals as probes to target molecular pathways as anticancer agents is also emphasized. Finally, based on the interface between molecular biology and bioinorganic chemistry the design of coordination complexes for cancer treatment is reviewed and design strategies and mechanisms of action are discussed.

[Colorimetric investigation of normal tongue and lip colors from 516 healthy adults by visible reflection spectrum].

PubMed

Zeng, Chang-chun; Yang, Li; Xu, Ying; Liu, Pei-pei; Guo, Shi-jun; Liu, Song-hao

2011-09-01

Using the data from normal tongue and lip colors of normal people which were collected by the visible reflection spectrum, we analyzed the colorimetric parameters of tongue and lip colors. In this study, 516 healthy students aging from 19 to 26 from the colleges and universities of Guangdong Province of China were taken as research subjects. After collecting the data of tongue and lip colors of the 516 subjects using visible reflectance spectroscopy, CIE XYZ tristimulus values as defined by the International Commission on Illumination in 1964 were calculated, and the colorimetric parameters of the normal tongue and lip colors were obtained, such as the CIE 1964 chromaticity coordinate, brightness, dominant wavelength and excitation purity. The results of CIE 1964 chromaticity diagram calculated on the visible reflection spectrum showed that the normal tongue color chromaticity coordinate x(10) was 0.341 3±0.008 5 and y(10) was 0.332 6±0.005 1, and the normal lip color chromaticity coordinate x(10) was 0.357 7±0.009 2 and y(10) was 0.338 3±0.005 7; the brightness Y values of the normal tongue color and lip colors were 17.96±3.78 and 19.78±3.72, the dominant wavelength values of the normal tongue color and lip color were (626.3±51.6) nm and (600.4±18.2) nm, and the excitation purity values of the normal tongue color and lip color were 0.083±0.031 and 0.144±0.036, respectively. Application of the visible reflection spectrum is a standard way to collect colorimetric data for inspection of the complexion. The investigation of chromaticity coordinates, brightness, dominant wavelength and excitation purity of the normal tongue and lip colors may offer the basic reference for diagnosing morbid complexion on the tongue and lip colors in traditional Chinese medicine.

Zinc complexes of the biomimetic N,N,O ligand family of substituted 3,3-bis(1-alkylimidazol-2-yl)propionates: the formation of oxalate from pyruvate

PubMed Central

Bruijnincx, Pieter C. A.; Lutz, Martin; den Breejen, Johan P.; van Koten, Gerard

2007-01-01

The coordination chemistry of the 2-His-1-carboxylate facial triad mimics 3,3-bis(1-methylimidazol-2-yl)propionate (MIm2Pr) and 3,3-bis(1-ethyl-4-isopropylimidazol-2-yl) propionate (iPrEtIm2Pr) towards ZnCl2 was studied both in solution and in the solid state. Different coordination modes were found depending both on the stoichiometry and on the ligand that was employed. In the 2:1 ligand-to-metal complex [Zn(MIm2Pr)2], the ligand coordinates in a tridentate, tripodal N,N,O fashion similar to the 2-His-1-carboxylate facial triad. However, the 1:1 ligand-to-metal complexes [Zn(MIm2Pr)Cl(H2O)] and [Zn(iPrEtIm2Pr)Cl] were crystallographically characterized and found to be polymeric in nature. A new, bridging coordination mode of the ligands was observed in both structures comprising N,N-bidentate coordination of the ligand to one zinc atom and O-monodentate coordination to a zinc second atom. A rather unique transformation of pyruvate into oxalate was found with [Zn(MIm2Pr)Cl], which resulted in the isolation of the new, oxalato bridged zinc coordination polymer [Zn2(MIm2Pr)2(ox)]·6H2O, the structure of which was established by X-ray crystal structure determination. PMID:17828423

Flexibility of Catalytic Zinc Coordination in Thermolysin and HDAC8: A Born-Oppenheimer ab initio QM/MM Molecular Dynamics Study

PubMed Central

Wu, Ruibo; Hu, Po; Wang, Shenglong; Cao, Zexing; Zhang, Yingkai

2009-01-01

Abstracs The different coordination modes and fast ligand exchange of zinc coordination has been suggested to be one key catalytic feature of the zinc ion which makes it an invaluable metal in biological catalysis. However, partly due to the well known difficulties for zinc to be characterized by spectroscopy methods, evidence for dynamic nature of the catalytic zinc coordination has so far mainly been indirect. In this work, Born-Oppenheimer ab initio QM/MM molecular dynamics simulation has been employed, which allows for a first-principle description of the dynamics of the metal active site while properly including effects of the heterogeneous and fluctuating protein environment. Our simulations have provided direct evidence regarding inherent flexibility of the catalytic zinc coordination shell in Thermolysin (TLN) and Histone Deacetylase 8 (HDAC8). We have observed different coordination modes and fast ligand exchange during the picosecond's time-scale. For TLN, the coordination of the carboxylate group of Glu166 to Zinc is found to continuously change between monodentate and bidentate manner dynamically; while for HDAC8, the flexibility mainly comes from the coordination to a non-amino-acid ligand. Such distinct dynamics in the zinc coordination shell between two enzymes suggests that the catalytic role of Zinc in TLN and HDAC8 is likely to be different in spite of the fact that both catalyze the hydrolysis of amide bond. Meanwhile, considering that such Born-Oppenheimer ab initio QM/MM MD simulations are very much desired but are widely considered to be too computationally expensive to be feasible, our current study demonstrates the viability and powerfulness of this state-of-the-art approach in simulating metalloenzymes. PMID:20161624

Classification of antibiotics by neural network analysis of optical resonance data of whispering gallery modes in dielectric microspheres

NASA Astrophysics Data System (ADS)

Saetchnikov, Vladimir A.; Tcherniavskaia, Elina A.; Schweiger, Gustav; Ostendorf, Andreas

2012-04-01

A novel emerging technique for the label-free analysis of nanoparticles and biomolecules in liquid fluids using optical micro cavity resonance of whispering-gallery-type modes is being developed.A scheme based on polymer microspheres fixed by adhesive on the evanescence wave coupling element has been used. We demonstrated that the only spectral shift can't be used for identification of biological agents by developed approach. So neural network classifier for biological agents and micro/nano particles classification has been developed. The developed technique is the following. While tuning the laser wavelength images were recorded as avi-file. All sequences were broken into single frames and the location of the resonance was allocated in each frame. The image was filtered for noise reduction and integrated over two coordinates for evaluation of integrated energy of a measured signal. As input data normalized resonance shift of whispering-gallery modes and the relative efficiency of whispering-gallery modes excitation were used. Other parameters such as polarization of excited light, "center of gravity" of a resonance spectra etc. are also tested as input data for probabilistic neural network. After network designing and training we estimated the accuracy of classification. The classification of antibiotics such as penicillin and cephasolin have been performed with the accuracy of not less 97 %. Developed techniques can be used for lab-on-chip sensor based diagnostic tools as for identification of different biological molecules, e.g. proteins, oligonucleotides, oligosaccharides, lipids, small molecules, viral particles, cells and for dynamics of a delivery of medicines to bodies.

Cooperative Jahn-Teller phase transition of icosahedral molecular units

NASA Astrophysics Data System (ADS)

Nasrollahi, Seyed H.; Vvedensky, Dimitri D.

2017-02-01

Non-linear molecules undergo distortions when the orbital degeneracy of the highest occupied level is lifted by the Jahn-Teller effect. If such molecules or clusters of atoms are coupled to one another, the system may experience a cooperative Jahn-Teller effect (CJTE). In this paper, we describe a model of how the CJTE leads to the crystallization of the disordered phase. The model Hamiltonian is based on a normal mode decomposition of the clusters in order to maintain the symmetry labels. We take account of the electron-strain and the electron-phonon couplings and, by displacing the coordinates of the oscillators, obtain a term that explicitly couples the Jahn-Teller centers, enabling us to perform a mean-field analysis. The calculation of the free energy then becomes straightforward, and obtaining phase diagrams in various regimes follows from the minimization of this free energy. The results show that the character of the phase transition may change from strong to weak first order and even to second-order, depending on the coupling to the vibrational modes. Taken together, these results may serve as a paradigm for crystallization near the transition temperature, where the atoms tend to form clusters of icosahedral symmetry.

High-latitude filtering in a global grid-point model using model normal modes. [Fourier filters for synoptic weather forecasting

NASA Technical Reports Server (NTRS)

Takacs, L. L.; Kalnay, E.; Navon, I. M.

1985-01-01

A normal modes expansion technique is applied to perform high latitude filtering in the GLAS fourth order global shallow water model with orography. The maximum permissible time step in the solution code is controlled by the frequency of the fastest propagating mode, which can be a gravity wave. Numerical methods are defined for filtering the data to identify the number of gravity modes to be included in the computations in order to obtain the appropriate zonal wavenumbers. The performances of the model with and without the filter, and with a time tendency and a prognostic field filter are tested with simulations of the Northern Hemisphere winter. The normal modes expansion technique is shown to leave the Rossby modes intact and permit 3-5 day predictions, a range not possible with the other high-latitude filters.

Interference effects on guided Cherenkov emission in silicon from perpendicular, oblique, and parallel boundaries

NASA Astrophysics Data System (ADS)

Couillard, M.; Yurtsever, A.; Muller, D. A.

2010-05-01

Waveguide electromagnetic modes excited by swift electrons traversing Si slabs at normal and oblique incidence are analyzed using monochromated electron energy-loss spectroscopy and interpreted using a local dielectric theory that includes relativistic effects. At normal incidence, sharp spectral features in the visible/near-infrared optical domain are directly assigned to p -polarized modes. When the specimen is tilted, s -polarized modes, which are completely absent at normal incidence, become visible in the loss spectra. In the tilted configuration, the dispersion of p -polarized modes is also modified. For tilt angles higher than ˜50° , Cherenkov radiation, the phenomenon responsible for the excitation of waveguide modes, is expected to partially escape the silicon slab and the influence of this effect on experimental measurements is discussed. Finally, we find evidence for an interference effect at parallel Si/SiO2 interfaces, as well as a delocalized excitation of guided Cherenkov modes.

Independent-Cluster Parametrizations of Wave Functions in Model Field Theories III. The Coupled-Cluster Phase Spaces and Their Geometrical Structure

NASA Astrophysics Data System (ADS)

Arponen, J. S.; Bishop, R. F.

1993-11-01

In this third paper of a series we study the structure of the phase spaces of the independent-cluster methods. These phase spaces are classical symplectic manifolds which provide faithful descriptions of the quantum mechanical pure states of an arbitrary system. They are "superspaces" in the sense that the full physical many-body or field-theoretic system is described by a point of the space, in contrast to "ordinary" spaces for which the state of the physical system is described rather by the whole space itself. We focus attention on the normal and extended coupled-cluster methods (NCCM and ECCM). Both methods provide parametrizations of the Hilbert space which take into account in increasing degrees of completeness the connectivity properties of the associated perturbative diagram structure. This corresponds to an increasing incorporation of locality into the description of the quantum system. As a result the degree of nonlinearity increases in the dynamical equations that govern the temporal evolution and determine the equilibrium state. Because of the nonlinearity, the structure of the manifold becomes geometrically complicated. We analyse the neighbourhood of the ground state of the one-mode anharmonic bosonic field theory and derive the nonlinear expansion beyond the linear response regime. The expansion is given in terms of normal-mode amplitudes, which provide the best local coordinate system close to the ground state. We generalize the treatment to other nonequilibrium states by considering the similarly defined normal coordinates around the corresponding phase space point. It is pointed out that the coupled-cluster method (CCM) maps display such features as (an)holonomy, or geometric phase. For example, a physical state may be represented by a number of different points on the CCM manifold. For this reason the whole phase spaces in the NCCM or ECCM cannot be covered by a single chart. To account for this non-Euclidean nature we introduce a suitable pseudo-Riemannian metric structure which is compatible with an important subset of all canonical transformations. It is then shown that the phase space of the configuration-interaction method is flat, namely the complex Euclidean space; that the NCCM manifold has zero curvature even though its Reimann tensor does not vanish; and that the ECCM manifold is intrinsically curved. It is pointed out that with the present metrization many of the dimensions of the ECCM phase space are effectively compactified and that the overall topological structure of the space is related to the distribution of the zeros of the Bargmann wave function.

Ru-OSO coordination photogenerated at 100 K in tetraammineaqua(sulfur dioxide)ruthenium(II) (±)-camphorsulfonate.

PubMed

Phillips, Anthony E; Cole, Jacqueline M; d'Almeida, Thierry; Low, Kian Sing

2012-02-06

The photoinduced O-bound coordination mode in RuSO(2) complexes, previously observed only at 13 K, has been generated at 100 K in tetraammineaqua(sulfur dioxide)ruthenium(II) (±)-camphorsulfonate. This coordination state, often denoted MS1, decays to the η(2)-bound MS2 state, with an estimated half-life of 3.4(8) h and a long-lived population of 2.9(4)% at 120 K.

Poly[[nona­aqua­bis­(μ-5-hy­droxy­benzene-1,3-di­carboxyl­ato)(5-hy­droxy­benzene-1,3-di­carboxyl­ato)dicerium(III)] hexa­hydrate

PubMed Central

Fan, Xiao; Daiguebonne, Carole; Guillou, Olivier; Camara, Magatte

2014-01-01

In the title coordination polymer, {[Ce2(C8H4O5)3(H2O)9]·6H2O}n, the asymmetric unit is formed by two CeIII atoms, three 5-hy­droxy­benzene-1,3-di­carboxyl­ate ligands, nine coordinating water mol­ecules and six water mol­ecules of crystallization. The two CeIII atoms are bridged by 5-hy­droxy­benzene-1,3-di­carboxyl­ate ligands acting in a bis-bidentate coordination mode, generating infinite chains along [101]. Both independent metal atoms are nine-coordinated, one by four O atoms from the carboxyl­ate groups of two bridging 5-hy­droxy­benzene-1,3-di­carboxyl­ate ligands and five O atoms from water mol­ecules, generating a tricapped trigonal–prismatic geometry. The coordination around the second CeIII atom is similar, except that one of the water mol­ecules is replaced by an O atom from an additional 5-hy­droxy­benzene-1,3-di­carboxyl­ate ligand acting in a monodentate coordination mode and forming a capped square-anti­prismatic geometry. PMID:24860313

Metal-Ion Effects on the Polarization of Metal-Bound Water and Infrared Vibrational Modes of the Coordinated Metal Center of Mycobacterium tuberculosis Pyrazinamidase via Quantum Mechanical Calculations

PubMed Central

2014-01-01

Mycobacterium tuberculosis pyrazinamidase (PZAse) is a key enzyme to activate the pro-drug pyrazinamide (PZA). PZAse is a metalloenzyme that coordinates in vitro different divalent metal cofactors in the metal coordination site (MCS). Several metals including Co2+, Mn2+, and Zn2+ are able to reactivate the metal-depleted PZAse in vitro. We use quantum mechanical calculations to investigate the Zn2+, Fe2+, and Mn2+ metal cofactor effects on the local MCS structure, metal–ligand or metal–residue binding energy, and charge distribution. Results suggest that the major metal-dependent changes occur in the metal–ligand binding energy and charge distribution. Zn2+ shows the highest binding energy to the ligands (residues). In addition, Zn2+ and Mn2+ within the PZAse MCS highly polarize the O–H bond of coordinated water molecules in comparison with Fe2+. This suggests that the coordination of Zn2+ or Mn2+ to the PZAse protein facilitates the deprotonation of coordinated water to generate a nucleophile for catalysis as in carboxypeptidase A. Because metal ion binding is relevant to enzymatic reaction, identification of the metal binding event is important. The infrared vibrational mode shift of the C=Nε (His) bond from the M. tuberculosis MCS is the best IR probe to metal complexation. PMID:25055049

Surveillance system and method having an operating mode partitioned fault classification model

NASA Technical Reports Server (NTRS)

Bickford, Randall L. (Inventor)

2005-01-01

A system and method which partitions a parameter estimation model, a fault detection model, and a fault classification model for a process surveillance scheme into two or more coordinated submodels together providing improved diagnostic decision making for at least one determined operating mode of an asset.

Vibrations of an Euler-Bernoulli beam with hysteretic damping arising from dispersed frictional microcracks

NASA Astrophysics Data System (ADS)

Maiti, Soumyabrata; Bandyopadhyay, Ritwik; Chatterjee, Anindya

2018-01-01

We study free and harmonically forced vibrations of an Euler-Bernoulli beam with rate-independent hysteretic dissipation. The dissipation follows a model proposed elsewhere for materials with randomly dispersed frictional microcracks. The virtual work of distributed dissipative moments is approximated using Gaussian quadrature, yielding a few discrete internal hysteretic states. Lagrange's equations are obtained for the modal coordinates. Differential equations for the modal coordinates and internal states are integrated together. Free vibrations decay exponentially when a single mode dominates. With multiple modes active, higher modes initially decay rapidly while lower modes decay relatively slowly. Subsequently, lower modes show their own characteristic modal damping, while small amplitude higher modes show more erratic decay. Large dissipation, for the adopted model, leads mathematically to fast and damped oscillations in the limit, unlike viscously overdamped systems. Next, harmonically forced, lightly damped responses of the beam are studied using both a slow frequency sweep and a shooting-method based search for periodic solutions along with numerical continuation. Shooting method and frequency sweep results match for large ranges of frequency. The shooting method struggles near resonances, where internal states collapse into lower dimensional behavior and Newton-Raphson iterations fail. Near the primary resonances, simple numerically-aided harmonic balance gives excellent results. Insights are also obtained into the harmonic content of secondary resonances.

"A manager in the minds of doctors:" a comparison of new modes of control in European hospitals.

PubMed

Kuhlmann, Ellen; Burau, Viola; Correia, Tiago; Lewandowski, Roman; Lionis, Christos; Noordegraaf, Mirko; Repullo, Jose

2013-07-02

Hospital governance increasingly combines management and professional self-governance. This article maps the new emergent modes of control in a comparative perspective and aims to better understand the relationship between medicine and management as hybrid and context-dependent. Theoretically, we critically review approaches into the managerialism-professionalism relationship; methodologically, we expand cross-country comparison towards the meso-level of organisations; and empirically, the focus is on processes and actors in a range of European hospitals. The research is explorative and was carried out as part of the FP7 COST action IS0903 Medicine and Management, Working Group 2. Comprising seven European countries, the focus is on doctors and public hospitals. We use a comparative case study design that primarily draws on expert information and document analysis as well as other secondary sources. The findings reveal that managerial control is not simply an external force but increasingly integrated in medical professionalism. These processes of change are relevant in all countries but shaped by organisational settings, and therefore create different patterns of control: (1) 'integrated' control with high levels of coordination and coherent patterns for cost and quality controls; (2) 'partly integrated' control with diversity of coordination on hospital and department level and between cost and quality controls; and (3) 'fragmented' control with limited coordination and gaps between quality control more strongly dominated by medicine, and cost control by management. Our comparison highlights how organisations matter and brings the crucial relevance of 'coordination' of medicine and management across the levels (hospital/department) and the substance (cost/quality-safety) of control into perspective. Consequently, coordination may serve as a taxonomy of emergent modes of control, thus bringing new directions for cost-efficient and quality-effective hospital governance into perspective.

Raman dispersion spectroscopy on the highly saddled nickel(II)-octaethyltetraphenylporphyrin reveals the symmetry of nonplanar distortions and the vibronic coupling strength of normal modes

NASA Astrophysics Data System (ADS)

Schweitzer-Stenner, Reinhard; Stichternath, Andreas; Dreybrodt, Wolfgang; Jentzen, Walter; Song, Xing-Zhi; Shelnutt, John A.; Nielsen, Ole Faurskov; Medforth, Craig J.; Smith, Kevin M.

1997-08-01

We have measured the polarized Raman cross sections and depolarization ratios of 16 fundamental modes of nickel octaethyltetraphenylporphyrin in a CS2 solution for 16 fundamental modes, i.e., the A1g-type vibrations ν1, ν2, ν3, ν4, ν5, and φ8, the B1g vibrations ν11 and ν14, the B2g vibrations ν28, ν29, and ν30 and the antisymmetric A2g modes ν19, ν20, ν22, and ν23 as function of the excitation wavelength. The data cover the entire resonant regions of the Q- and B-bands. They were analyzed by use of a theory which describes intra- and intermolecular coupling in terms of a time-independent nonadiabatic perturbation theory [E. Unger, U. Bobinger, W. Dreybrodt, and R. Schweitzer-Stenner, J. Phys. Chem. 97, 9956 (1993)]. This approach explicitly accounts in a self-consistent way for multimode mixing with all Raman modes investigated. The vibronic coupling parameters obtained from this procedure were then used to successfully fit the vibronic side bands of the absorption spectrum and to calculate the resonance excitation profiles in absolute units. Our results show that the porphyrin macrocycle is subject to B2u-(saddling) and B1u-(ruffling) distortions which lower its symmetry to S4. Thus, evidence is provided that the porphyrin molecule maintains the nonplanar structure of its crystal phase in an organic solvent. The vibronic coupling parameters indicate a breakdown of the four-orbital model. This notion is corroborated by (ZINDO/S) calculations which reveal that significant configurational interaction occurs between the electronic transitions into |Q>- and |1B>-states and various porphyrin→porphyrin, metal→porphyrin, and porphyrin→metal transitions. The intrastate coupling parameters are used to estimate the excited electronic states' displacements along the normal coordinates with respect to the ground state and their contributions to the reorganization energy. It turns out that the |B>-state is predominantly affected by symmetric A1g-displacements, whereas the |Q>-state is subject to A2g, B1g, and B2g displacements of its equilibrium configuration. While the former is induced by the combined effect of ruffling and saddling, the latter arises from Jahn-Teller coupling within the degenerate states.

Helicon normal modes in Proto-MPEX

NASA Astrophysics Data System (ADS)

Piotrowicz, P. A.; Caneses, J. F.; Green, D. L.; Goulding, R. H.; Lau, C.; Caughman, J. B. O.; Rapp, J.; Ruzic, D. N.

2018-05-01

The Proto-MPEX helicon source has been operating in a high electron density ‘helicon-mode’. Establishing plasma densities and magnetic field strengths under the antenna that allow for the formation of normal modes of the fast-wave are believed to be responsible for the ‘helicon-mode’. A 2D finite-element full-wave model of the helicon antenna on Proto-MPEX is used to identify the fast-wave normal modes responsible for the steady-state electron density profile produced by the source. We also show through the simulation that in the regions of operation in which core power deposition is maximum the slow-wave does not deposit significant power besides directly under the antenna. In the case of a simulation where a normal mode is not excited significant edge power is deposited in the mirror region. ).

Generations of orthogonal surface coordinates

NASA Technical Reports Server (NTRS)

Blottner, F. G.; Moreno, J. B.

1980-01-01

Two generation methods were developed for three dimensional flows where the computational domain normal to the surface is small. With this restriction the coordinate system requires orthogonality only at the body surface. The first method uses the orthogonal condition in finite-difference form to determine the surface coordinates with the metric coefficients and curvature of the coordinate lines calculated numerically. The second method obtains analytical expressions for the metric coefficients and for the curvature of the coordinate lines.

Possibility of observation of polaron normal modes at the far-infrared spectrum of acetanilide and related organics

NASA Astrophysics Data System (ADS)

Kalosakas, G.; Aubry, S.; Tsironis, G. P.

1998-10-01

We use a stationary and normal mode analysis of the semiclassical Holstein model in order to connect the low-frequency linear polaron modes to low-lying far-infrared lines of the acetanilide spectrum and through parameter fitting we comment on the validity of the polaron results in this system.

The Behavior of the Ru-bda Water Oxidation Catalysts at Low Oxidation States.

PubMed

Matheu, Roc; Ghaderian, Abolfazl; Francas, Laia; Chernev, Petko; Ertem, Mehmed; Benet-Buchholz, Jordi; Batista, Victor; Haumann, Michael; Gimbert-Suriñach, Carolina; Sala, Xavier; Llobet, Antoni

2018-06-13

The Ru complex [RuII(bda-κ-N2O2)(N-NH2)2], 1, (bda2- = (2,2'-bipyridine)-6,6'-dicarboxylate; N-NH2 = 4-(pyridin-4-yl)aniline) is used as a synthetic intermediate to prepare Ru-bda complexes that contain the NO+, acetonitrile (MeCN) or H2O ligands at oxidation states II and III. Complex 1 reacts with excess NO+ to form a Ru complex where the aryl amine ligands N-NH2 in 1 are transformed into diazonium salts (N-N2+ = 4-(pyridin-4-yl)benzenediazonium)) together with the formation of a new Ru-NO group at the equatorial zone, to generate [RuII(bda-κ-N2O)(NO)(N-N2)2]3+, 23+. Similarly, complex 1 can also react with a coordinating solvent, such as MeCN, at room temperature leading to complex [RuII(bda-κ-N2O)(MeCN)(N-NH2)2], 3. Finally in acidic aqueous solutions solvent water coordinates the Ru center forming {[RuII(bda-κ-(NO)3)(H2O)(N-NH3)2](H2O)n}2+, 42+, that is strongly hydrogen bonded with additional water molecules at the second coordination sphere. We have additionally characterized the one electron oxidized complex {[RuIII(bda-κ-(NO)3.5)(H2O)(N-NH3)2](H2O)n}3+, 53+. The coordination mode of the complexes has been studied both in the solid state and in solution through single-crystal XRD, X-ray absorption spectroscopy, variable-temperature NMR and DFT calculations. While the κ-N2O is the main coordination mode for 23+ and 3, an equilibrium that involves isomers with κ-N2O and κ-NO2 coordination modes and neighboring hydrogen bonded water molecules is observed for 42+ and 53+. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Mathieu Progressive Waves

NASA Astrophysics Data System (ADS)

Andrei, B. Utkin

2011-10-01

A new family of exact solutions to the wave equation representing relatively undistorted progressive waves is constructed using separation of variables in the elliptic cylindrical coordinates and one of the Bateman transforms. The general form of this Bateman transform in an orthogonal curvilinear cylindrical coordinate system is discussed and a specific problem of physical feasibility of the obtained solutions, connected with their dependence on the cyclic coordinate, is addressed. The limiting case of zero eccentricity, in which the elliptic cylindrical coordinates turn into their circular cylindrical counterparts, is shown to correspond to the focused wave modes of the Bessel-Gauss type.

Utilizing semantic networks to database and retrieve generalized stochastic colored Petri nets

NASA Technical Reports Server (NTRS)

Farah, Jeffrey J.; Kelley, Robert B.

1992-01-01

Previous work has introduced the Planning Coordinator (PCOORD), a coordinator functioning within the hierarchy of the Intelligent Machine Mode. Within the structure of the Planning Coordinator resides the Primitive Structure Database (PSDB) functioning to provide the primitive structures utilized by the Planning Coordinator in the establishing of error recovery or on-line path plans. This report further explores the Primitive Structure Database and establishes the potential of utilizing semantic networks as a means of efficiently storing and retrieving the Generalized Stochastic Colored Petri Nets from which the error recovery plans are derived.

Development of a high-speed nanoprofiler using normal vector tracing

NASA Astrophysics Data System (ADS)

Kitayama, T.; Matsumura, H.; Usuki, K.; Kojima, T.; Uchikoshi, J.; Higashi, Y.; Endo, K.

2012-09-01

A new high-speed nanoprofiler was developed in this study. This profiler measures normal vectors and their coordinates on the surface of a specimen. Each normal vector and coordinate is determined by making the incident light path and the reflected light path coincident using 5-axis controlled stages. This is ensured by output signal of quadrant photo diode (QPD). From the acquired normal vectors and their coordinates, the three-dimensional shape is calculated by a reconstruction algorithm based on least-squares. In this study, a concave spherical mirror with a 400 mm radius of curvature was measured. As a result, a peak of 30 nm PV was observed at the center of the mirror. Measurement repeatability was 1 nm. In addition, cross-comparison with a Fizeau interferometer was implemented and the results were consistent within 10 nm. In particular, the high spatial frequency profile was highly consistent, and any differences were considered to be caused by systematic errors.

Obesity and motor coordination ability in Taiwanese children with and without developmental coordination disorder.

PubMed

Zhu, Yi-Ching; Wu, Sheng K; Cairney, John

2011-01-01

The purpose of this study was to investigate the associations between obesity and motor coordination ability in Taiwanese children with and without developmental coordination disorder (DCD). 2029 children (1078 boys, 951 girls) aged nine to ten years were chosen randomly from 14 elementary schools across Taiwan. We used bioelectrical impedance analysis to measure percentage of body fat (PBF) and the Movement Assessment Battery for Children test (MABC test) to evaluate the motor coordination ability. Using cut-off points based on PBF from past studies, boys and girls were divided into obese, overweight and normal-weight groups, respectively. In boys, total impairment scores and scores on balance subtest in the MABC were significantly higher in the obese and overweight groups when compared against the normal-weight group. Girls in the obese and the overweight groups had higher balance impairment scores than those of the normal-weight group. Among boys, the prevalence of obesity was highest in the DCD group, when compared to the borderline DCD and TD boys. A higher percentage of DCD girls were overweight and obese than TD girls. Obesity may be associated with poor motor coordination ability among boys and girls, and particularly in relation to balance ability. Children with DCD may have a higher risk to be overweight or obese in Taiwan. Copyright © 2010 Elsevier Ltd. All rights reserved.

Spatiotemporal Filtering Using Principal Component Analysis and Karhunen-Loeve Expansion Approaches for Regional GPS Network Analysis

NASA Technical Reports Server (NTRS)

Dong, D.; Fang, P.; Bock, F.; Webb, F.; Prawirondirdjo, L.; Kedar, S.; Jamason, P.

2006-01-01

Spatial filtering is an effective way to improve the precision of coordinate time series for regional GPS networks by reducing so-called common mode errors, thereby providing better resolution for detecting weak or transient deformation signals. The commonly used approach to regional filtering assumes that the common mode error is spatially uniform, which is a good approximation for networks of hundreds of kilometers extent, but breaks down as the spatial extent increases. A more rigorous approach should remove the assumption of spatially uniform distribution and let the data themselves reveal the spatial distribution of the common mode error. The principal component analysis (PCA) and the Karhunen-Loeve expansion (KLE) both decompose network time series into a set of temporally varying modes and their spatial responses. Therefore they provide a mathematical framework to perform spatiotemporal filtering.We apply the combination of PCA and KLE to daily station coordinate time series of the Southern California Integrated GPS Network (SCIGN) for the period 2000 to 2004. We demonstrate that spatially and temporally correlated common mode errors are the dominant error source in daily GPS solutions. The spatial characteristics of the common mode errors are close to uniform for all east, north, and vertical components, which implies a very long wavelength source for the common mode errors, compared to the spatial extent of the GPS network in southern California. Furthermore, the common mode errors exhibit temporally nonrandom patterns.

"I Treat Him as a Normal Patient": Unveiling the Normalization Coping Strategy Among Formal Caregivers of Persons With Dementia and Its Implications for Person-Centered Care.

PubMed

Bentwich, Miriam Ethel; Dickman, Nomy; Oberman, Amitai; Bokek-Cohen, Ya'arit

2017-11-01

Currently, 47 million people have dementia, worldwide, often requiring paid care by formal caregivers. Research regarding family caregivers suggests normalization as a model for coping with negative emotional outcomes in caring for a person with dementia (PWD). The study aims to explore whether normalization coping mechanism exists among formal caregivers, reveal differences in its application among cross-cultural caregivers, and examine how this coping mechanism may be related to implementing person-centered care for PWDs. Content analysis of interviews with 20 formal caregivers from three cultural groups (Jews born in Israel [JI], Arabs born in Israel [AI], Russian immigrants [RI]), attending to PWDs. We extracted five normalization modes, revealing AI caregivers had substantially more utterances of normalization expressions than their colleagues. The normalization modes most commonly expressed by AI caregivers relate to the personhood of PWDs. These normalization modes may enhance formal caregivers' ability to employ person-centered care.

The Design of an Autonomous Underwater Vehicle for Water Quality Monitoring

NASA Astrophysics Data System (ADS)

Li, Yulong; Liu, Rong; Liu, Shujin

2018-01-01

This paper describes the development of a civilian-used autonomous underwater vehicle (AUV) for water quality monitoring at reservoirs and watercourses that can obtain realtime visual and locational information. The mechanical design was completed with CAD software Solidworks. Four thrusters—two horizontal and two vertical—on board enable the vehicle to surge, heave, yaw, and pitch. A specialized water sample collection compartment is designed to perform water collection at target locations. The vehicle has a central controller—STM32—and a sub-coordinate controller—Arduino MEGA 2560—that coordinates multiple sensors including an inertial sensor, ultrasonic sensors, etc. Global Navigation Satellite System (GNSS) and the inertial sensor enable the vehicle’s localization. Remote operators monitor and control the vehicle via a host computer system. Operators choose either semi-autonomous mode in which they set target locations or manual mode. The experimental results show that the vehicle is able to perform well in either mode.

Secular instabilities of Keplerian stellar discs

NASA Astrophysics Data System (ADS)

Kaur, Karamveer; Kazandjian, Mher V.; Sridhar, S.; Touma, Jihad R.

2018-05-01

We present idealized models of a razor-thin, axisymmetric, Keplerian stellar disc around a massive black hole, and study non-axisymmetric secular instabilities in the absence of either counter-rotation or loss cones. These discs are prograde mono-energetic waterbags, whose phase-space distribution functions are constant for orbits within a range of eccentricities (e) and zero outside this range. The linear normal modes of waterbags are composed of sinusoidal disturbances of the edges of distribution function in phase space. Waterbags that include circular orbits (polarcaps) have one stable linear normal mode for each azimuthal wavenumber m. The m = 1 mode always has positive pattern speed and, for polarcaps consisting of orbits with e < 0.9428, only the m = 1 mode has positive pattern speed. Waterbags excluding circular orbits (bands) have two linear normal modes for each m, which can be stable or unstable. We derive analytical expressions for the instability condition, pattern speeds, growth rates, and normal mode structure. Narrow bands are unstable to modes with a wide range in m. Numerical simulations confirm linear theory and follow the non-linear evolution of instabilities. Long-time integration suggests that instabilities of different m grow, interact non-linearly, and relax collisionlessly to a coarse-grained equilibrium with a wide range of eccentricities.

Upper-Level Waves of Synoptic Scale at Midlatitudes

NASA Astrophysics Data System (ADS)

Rivest, Chantal

1990-01-01

Upper-level waves of synoptic scale are important dynamical entities at midlatitudes. They often induce surface cyclogenesis (cf. Peterssen and Smebye, 1971), and their life duration is typically longer than time scales for disruption by the ambient shear (Sanders, 1988). The objectives of the present thesis are to explain the maintenance and genesis of upper-level synoptic-scale waves in the midlatitude flow. We develop an analytical model of waves on generalized Eady basic states that have uniform tropospheric and stratospheric potential vorticity, but allow for the decay of density with height. The Eady basic state represents the limiting case of infinite stratospheric stability and constant density. We find that the Eady normal mode characteristics hold in the presence of realistic tropopause and stratosphere. In particular, the basic states studied support at the synoptic scale upper-level normal modes. These modes provide simple models for the dynamics of upper-level synoptic-scale waves, as waves supported by the large latitudinal gradients of potential vorticity at the tropopause. In the presence of infinitesimal positive tropospheric gradients of potential vorticity, the upper-level normal mode solutions no longer exist, as was demonstrated in Green (1960). Disappearance of the normal mode solution when a parameter changes slightly represents a dilemma that we seek to understand. We examine what happens to the upper-level normal modes in the presence of tropospheric gradients of potential vorticity in a series of initial -value experiments. Our results show that the normal modes become slowly decaying quasi-modes. Mathematically the quasi-modes consist of a superposition of singular modes sharply peaked in the phase speed domain, and their decay proceeds as the modes interfere with one another. We repeat these experiments in basic states with a smooth tropopause in the presence of tropospheric and stratospheric gradients, and similar results are obtained. Basic states with positive tropospheric and stratospheric gradients of potential vorticity are found to support upper-level synoptic-scale waves for time scales consistent with observations. Following Farrell (1989), we then identify a class of near optimal initial conditions for the excitation of upper-level waves. The initial conditions consist of upper -tropospheric disturbances that lean against the shear. They strongly excite upper-level waves not only in the absence of tropospheric potential vorticity gradients, but also in their presence. This result demonstrates that quasi -modes are as likely to emerge from favorably configured initial conditions as real normal modes, although their excitation is followed by a slow decay. (Copies available exclusively from MIT Libraries, Rm. 14-0551, Cambridge, MA 02139-4307. Ph. 617-253-5668; Fax 617-253-1690.).

Spatial interactions during bimanual coordination patterns: the effect of directional compatibility.

PubMed

Bogaerts, H; Swinnen, S P

2001-04-01

Whereas previous bimanual coordination research has predominantly focused on the constraining role of timing, the present study addressed the role of spatial (i.e., directional) constraints during the simultaneous production of equilateral triangles with both upper limbs. In addition to coordination modes in which mirror-image and isodirectional movements were performed (compatible patterns), new modes were tested in which the left limb lagged with respect to the right by one triangle side (non-compatible patterns). This resulted in the experimental manipulation of directional compatibility between the limbs. In addition, triangles with either horizontal or vertical orientations were to be drawn in order to assess the role of static images on movement production. Results supported the important role of directional constraints in bimanual coordination. Furthermore, triangles in vertical orientations (with a vertical symmetry axis, i.e., one apex pointing up) were drawn more successfully than those in horizontal orientations (with a horizontal symmetry axis, i.e., one apex pointing left or right), suggesting that the static aspects of a geometric form may affect movement dynamics. Finally, evidence suggested that cognitive processes related to integration of the submovements into a unified plan mediate the performance of new coordination patterns. The implications of the present finding for clinical populations are discussed

Synthesis, crystal structure, and luminescent properties of two coordination polymers based on 1,4-phenylenediacetic acid

NASA Astrophysics Data System (ADS)

Zhang, Meili; Ren, Yixia; Ma, Zhenzhen; Qiao, Lei

2017-06-01

Two coordination polymers, [Zn(pda)(bib)]n (1) and [Cd(pda)0.5(bib)Cl]n (2)]. (H2pda = 1,4-phenylenediacetic acid, bib = 1,2-bis(imidazol-1-ylmethyl)benzene), have been synthesized by using Zn(II)/Cd(II) salts with two flexible ligands pda and bib under hydrothermal conditions. Their structures have been characterized by elemental analysis, IR spectroscopy, single-crystal X-ray crystallography and powder X-ray diffraction (PXRD) analysis. Due to the coordination geometry around the metal ions and the diverse coordination modes of the flexible ligands, the obtained complex show diverse structures. In the structure of 1, a pair of bib ligands connect two Zn(II) atoms give rise a 22-membered ring, which is further extended by pda ligands in bidentate coordination mode leading a ring-containing 2D layer. In 2, bib ligands join [Cd2Cl2]2+ dimmers generate 1D polymeric ribbon, the pda ligands further extend such ribbon forming a 2D layer network containing rectangular windows, which discovers the effect of the central metal ions on the formation of metal-organic frameworks. In additional, luminescent properties of two complexes have also been studied, they could be potential fluorescence materials.

Fast normal mode computations of capsid dynamics inspired by resonance

NASA Astrophysics Data System (ADS)

Na, Hyuntae; Song, Guang

2018-07-01

Increasingly more and larger structural complexes are being determined experimentally. The sizes of these systems pose a formidable computational challenge to the study of their vibrational dynamics by normal mode analysis. To overcome this challenge, this work presents a novel resonance-inspired approach. Tests on large shell structures of protein capsids demonstrate that there is a strong resonance between the vibrations of a whole capsid and those of individual capsomeres. We then show how this resonance can be taken advantage of to significantly speed up normal mode computations.

FIBER AND INTEGRATED OPTICS: Propagation of radiation in a light-induced active waveguide

NASA Astrophysics Data System (ADS)

Afanas'ev, Anatolii A.; Samson, B. A.; Drits, V. V.; Yukhimenko, S. I.; Yakite, R. V.

1990-10-01

An investigation is reported of the properties of the normal modes of an active light-induced waveguide. It is shown that, in contrast to a dielectric waveguide, the presence of the active component may increase considerably the number of the normal modes and the angles of their scattering. In the case of an active light-induced waveguide in the form of a thin filament the normal modes exist and are amplified only in the case when the nonlinear correction to the refractive index is positive.

Normal-Mode Splitting in a Weakly Coupled Optomechanical System

NASA Astrophysics Data System (ADS)

Rossi, Massimiliano; Kralj, Nenad; Zippilli, Stefano; Natali, Riccardo; Borrielli, Antonio; Pandraud, Gregory; Serra, Enrico; Di Giuseppe, Giovanni; Vitali, David

2018-02-01

Normal-mode splitting is the most evident signature of strong coupling between two interacting subsystems. It occurs when two subsystems exchange energy between themselves faster than they dissipate it to the environment. Here we experimentally show that a weakly coupled optomechanical system at room temperature can manifest normal-mode splitting when the pump field fluctuations are antisquashed by a phase-sensitive feedback loop operating close to its instability threshold. Under these conditions the optical cavity exhibits an effectively reduced decay rate, so that the system is effectively promoted to the strong coupling regime.

Nuclear resonance vibrational spectroscopy applied to [Fe(OEP)(NO)]: the vibrational assignments of five-coordinate ferrous heme-nitrosyls and implications for electronic structure.

PubMed

Lehnert, Nicolai; Galinato, Mary Grace I; Paulat, Florian; Richter-Addo, George B; Sturhahn, Wolfgang; Xu, Nan; Zhao, Jiyong

2010-05-03

This study presents Nuclear Resonance Vibrational Spectroscopy (NRVS) data on the five-coordinate (5C) ferrous heme-nitrosyl complex [Fe(OEP)(NO)] (1, OEP(2-) = octaethylporphyrinato dianion) and the corresponding (15)N(18)O labeled complex. The obtained spectra identify two isotope sensitive features at 522 and 388 cm(-1), which shift to 508 and 381 cm(-1), respectively, upon isotope labeling. These features are assigned to the Fe-NO stretch nu(Fe-NO) and the in-plane Fe-N-O bending mode delta(ip)(Fe-N-O), the latter has been unambiguously assigned for the first time for 1. The obtained NRVS data were simulated using our quantum chemistry centered normal coordinate analysis (QCC-NCA). Since complex 1 can potentially exist in 12 different conformations involving the FeNO and peripheral ethyl orientations, extended density functional theory (DFT) calculations and QCC-NCA simulations were performed to determine how these conformations affect the NRVS properties of [Fe(OEP)NO]. These results show that the properties and force constants of the FeNO unit are hardly affected by the conformational changes involving the ethyl substituents. On the other hand, the NRVS-active porphyrin-based vibrations around 340-360, 300-320, and 250-270 cm(-1) are sensitive to the conformational changes. The spectroscopic changes observed in these regions are due to selective mechanical couplings of one component of E(u)-type (in ideal D(4h) symmetry) porphyrin-based vibrations with the in-plane Fe-N-O bending mode. This leads to the observed variations in Fe(OEP) core mode energies and NRVS intensities without affecting the properties of the FeNO unit. The QCC-NCA simulated NRVS spectra of 1 show excellent agreement with experiment, and indicate that conformer F is likely present in the samples of this complex investigated here. The observed porphyrin-based vibrations in the NRVS spectra of 1 are also assigned based on the QCC-NCA results. The obtained force constants of the Fe-NO and N-O bonds are 2.83-2.94 (based on the DFT functional applied) and about 12.15 mdyn/A, respectively. The electronic structures of 5C ferrous heme-nitrosyls in different model complexes are then analyzed, and variations in their properties based on different porphyrin substituents are explained. Finally, the shortcomings of different DFT functionals in describing the axial FeNO subunit in heme-nitrosyls are elucidated.

A reduced order, test verified component mode synthesis approach for system modeling applications

NASA Astrophysics Data System (ADS)

Butland, Adam; Avitabile, Peter

2010-05-01

Component mode synthesis (CMS) is a very common approach used for the generation of large system models. In general, these modeling techniques can be separated into two categories: those utilizing a combination of constraint modes and fixed interface normal modes and those based on a combination of free interface normal modes and residual flexibility terms. The major limitation of the methods utilizing constraint modes and fixed interface normal modes is the inability to easily obtain the required information from testing; the result of this limitation is that constraint mode-based techniques are primarily used with numerical models. An alternate approach is proposed which utilizes frequency and shape information acquired from modal testing to update reduced order finite element models using exact analytical model improvement techniques. The connection degrees of freedom are then rigidly constrained in the test verified, reduced order model to provide the boundary conditions necessary for constraint modes and fixed interface normal modes. The CMS approach is then used with this test verified, reduced order model to generate the system model for further analysis. A laboratory structure is used to show the application of the technique with both numerical and simulated experimental components to describe the system and validate the proposed approach. Actual test data is then used in the approach proposed. Due to typical measurement data contaminants that are always included in any test, the measured data is further processed to remove contaminants and is then used in the proposed approach. The final case using improved data with the reduced order, test verified components is shown to produce very acceptable results from the Craig-Bampton component mode synthesis approach. Use of the technique with its strengths and weaknesses are discussed.

Evaluation of Geometrically Nonlinear Reduced Order Models with Nonlinear Normal Modes

DOE PAGES

Kuether, Robert J.; Deaner, Brandon J.; Hollkamp, Joseph J.; ...

2015-09-15

Several reduced-order modeling strategies have been developed to create low-order models of geometrically nonlinear structures from detailed finite element models, allowing one to compute the dynamic response of the structure at a dramatically reduced cost. But, the parameters of these reduced-order models are estimated by applying a series of static loads to the finite element model, and the quality of the reduced-order model can be highly sensitive to the amplitudes of the static load cases used and to the type/number of modes used in the basis. Our paper proposes to combine reduced-order modeling and numerical continuation to estimate the nonlinearmore » normal modes of geometrically nonlinear finite element models. Not only does this make it possible to compute the nonlinear normal modes far more quickly than existing approaches, but the nonlinear normal modes are also shown to be an excellent metric by which the quality of the reduced-order model can be assessed. Hence, the second contribution of this work is to demonstrate how nonlinear normal modes can be used as a metric by which nonlinear reduced-order models can be compared. Moreover, various reduced-order models with hardening nonlinearities are compared for two different structures to demonstrate these concepts: a clamped–clamped beam model, and a more complicated finite element model of an exhaust panel cover.« less

Two supramolecular complexes based on polyoxometalates and Co-EDTA units via covalent connection or non-covalent interaction

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

Teng, Chunlin; Xiao, Hanxi; Cai, Qing

Two new 3D network organic-inorganic hybrid supramolecular complexes ([Na{sub 6}(CoEDTA){sub 2}(H{sub 2}O){sub 13}]·(H{sub 2}SiW{sub 12}O{sub 40})·xH{sub 2}O)n (1) and [CoH{sub 4}EDTA(H{sub 2}O)]{sub 2}(SiW{sub 12}O{sub 40})·15H{sub 2}O (2) (H{sub 4}EDTA=Ethylenediamine tetraacetic acid) have been successfully synthesized by solution method, and characterized by infrared spectrum (IR), thermogravimetric-differential thermal analysis (TG-DTA), cyclic voltammetry (CV) and single{sup −}crystal X-ray diffraction (XRD). Both of the complexes are the supramolecules, but with different liking mode, they are two representative models of supramolecule. complex (1) is a 3D infinite network supramolecular coordination polymer with a rare multi-metal sturcture of sodium-cobalt-containing, which is mainly linked through coordinate-covalent bonds.more » While complex (2) is normal supramolecule, which linked by non-covalent interactions, such as H-bonding interaction, electrostatic interaction and van der waals force. Both of complex (1) and (2) exhibit good catalytic activities for catalytic oxidation of methanol, when the initial concentration of methanol is 3.0 g m{sup −3}, flow rate is 10 mL min{sup −1}, and the quality of catalyst is 0.2 g, for complex (1) and complex (2) the maximum elimination rates of methanol are 85% (150 °C) and 92% (120 °C), respectively. - Graphical abstract: Two new organic-inorganic hybrid supramolecular complexes based on Co-EDTA, and Keggin polyanions have been successfully synthesized with different pH value by solution method. They are attributed to two representative models of supramolecule. Complex(1) is an infinite coordination polymer with a rare multi-metal sturcture of sodium-cobalt-containing, which is mainly linked through covalent bonds. Complex (2) is a normal supramolecule, which linked by non-covalent interactions of H-bonding interaction, electrostatic interaction and van der waals force. - Highlights: • Two supramolecules are linked by covalent or non-covalent interactions. • They are attributed to two representative models of supramolecule. • A rare multi-metal infinite supramolecular coordination polymer was formed. • They exhibit good catalytic activities for catalytic oxidation of methanol.« less

Exploring the Context of Ethiopian Higher Education System Using Clark's Triangle of Coordination

ERIC Educational Resources Information Center

Gebremeskel, Haftu Hindeya; Feleke, Kibrom Mengistu

2016-01-01

Over the last two decades, Ethiopian higher education has been undergoing considerable changes in response to government reforms. This accelerated change has affected the system, its mode of operation and its academics. Accordingly, this article examines how the reforms have affected the ways in which the system is coordinated by using Clark's…

Complexation of NpO2+ with (2-Hydroxyethyl)ethylenediaminetriacetic Acid (HEDTA) in Aqueous Solutions: Thermodynamic Studies and Structural Analysis

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

Li, Xingliang; Zhang, Zhicheng; Martin, Leigh R

Complexation of Np(V) with N-(2-hydroxyethyl)ethylenediaminetriacetic acid (HEDTA) was studied in aqueous solution (I = 1.0 mol L -1 NaClO 4, t = 25 °C) by spectrophotometry, microcalorimetry and Extended X-ray absorption fine structure (EXAFS) spectroscopy. Equilibrium constants for the formation of three complexes, NpO 2L 2-, NpO 2(HL) -, and (NpO 2)2(OH)2L26 -, were determined to be (6.91 ± 0.06), (4.28 ± 0.03) and -(4.93 ± 0.03), respectively. The enthalpies of complexation were determined to be -(8.0 ± 2.0) kJ mol -1 for NpO 2L 2 - and -(2.2 ± 2.0) kJ mol-1 for NpO 2(HL) -. Thermodynamic data ofmore » the complexation of Np(V) with HEDTA were compared to those of Np(V) with other aminopolycarboxylic acids, gaining insight into the possible coordination modes of the complexes. The EXAFS studies provided further structural information on those modes. In both NpO 2L 2 - and NpO 2(HL) - complexes, HEDTA coordinates to Np(V) in a tridentate mode through two oxygens of two carboxylic groups and one nitrogen of the amine group. In the (NpO 2) 2(OH) 2L 2 6- complex, two Np(V) atoms are bridged by two hydroxides and each HEDTA maintains the tridentate coordination mode.« less

Complexation of NpO2+ with (2-Hydroxyethyl)ethylenediaminetriacetic Acid (HEDTA) in Aqueous Solutions: Thermodynamic Studies and Structural Analysis

DOE PAGES

Li, Xingliang; Zhang, Zhicheng; Martin, Leigh R; ...

2016-12-02

Complexation of Np(V) with N-(2-hydroxyethyl)ethylenediaminetriacetic acid (HEDTA) was studied in aqueous solution (I = 1.0 mol L -1 NaClO 4, t = 25 °C) by spectrophotometry, microcalorimetry and Extended X-ray absorption fine structure (EXAFS) spectroscopy. Equilibrium constants for the formation of three complexes, NpO 2L 2-, NpO 2(HL) -, and (NpO 2)2(OH)2L26 -, were determined to be (6.91 ± 0.06), (4.28 ± 0.03) and -(4.93 ± 0.03), respectively. The enthalpies of complexation were determined to be -(8.0 ± 2.0) kJ mol -1 for NpO 2L 2 - and -(2.2 ± 2.0) kJ mol-1 for NpO 2(HL) -. Thermodynamic data ofmore » the complexation of Np(V) with HEDTA were compared to those of Np(V) with other aminopolycarboxylic acids, gaining insight into the possible coordination modes of the complexes. The EXAFS studies provided further structural information on those modes. In both NpO 2L 2 - and NpO 2(HL) - complexes, HEDTA coordinates to Np(V) in a tridentate mode through two oxygens of two carboxylic groups and one nitrogen of the amine group. In the (NpO 2) 2(OH) 2L 2 6- complex, two Np(V) atoms are bridged by two hydroxides and each HEDTA maintains the tridentate coordination mode.« less

A normal mode treatment of semi-diurnal body tides on an aspherical, rotating and anelastic Earth

NASA Astrophysics Data System (ADS)

Lau, Harriet C. P.; Yang, Hsin-Ying; Tromp, Jeroen; Mitrovica, Jerry X.; Latychev, Konstantin; Al-Attar, David

2015-08-01

Normal mode treatments of the Earth's body tide response were developed in the 1980s to account for the effects of Earth rotation, ellipticity, anelasticity and resonant excitation within the diurnal band. Recent space-geodetic measurements of the Earth's crustal displacement in response to luni-solar tidal forcings have revealed geographical variations that are indicative of aspherical deep mantle structure, thus providing a novel data set for constraining deep mantle elastic and density structure. In light of this, we make use of advances in seismic free oscillation literature to develop a new, generalized normal mode theory for the tidal response within the semi-diurnal and long-period tidal band. Our theory involves a perturbation method that permits an efficient calculation of the impact of aspherical structure on the tidal response. In addition, we introduce a normal mode treatment of anelasticity that is distinct from both earlier work in body tides and the approach adopted in free oscillation seismology. We present several simple numerical applications of the new theory. First, we compute the tidal response of a spherically symmetric, non-rotating, elastic and isotropic Earth model and demonstrate that our predictions match those based on standard Love number theory. Second, we compute perturbations to this response associated with mantle anelasticity and demonstrate that the usual set of seismic modes adopted for this purpose must be augmented by a family of relaxation modes to accurately capture the full effect of anelasticity on the body tide response. Finally, we explore aspherical effects including rotation and we benchmark results from several illustrative case studies of aspherical Earth structure against independent finite-volume numerical calculations of the semi-diurnal body tide response. These tests confirm the accuracy of the normal mode methodology to at least the level of numerical error in the finite-volume predictions. They also demonstrate that full coupling of normal modes, rather than group coupling, is necessary for accurate predictions of the body tide response.

Quasi-normal modes from non-commutative matrix dynamics

NASA Astrophysics Data System (ADS)

Aprile, Francesco; Sanfilippo, Francesco

2017-09-01

We explore similarities between the process of relaxation in the BMN matrix model and the physics of black holes in AdS/CFT. Focusing on Dyson-fluid solutions of the matrix model, we perform numerical simulations of the real time dynamics of the system. By quenching the equilibrium distribution we study quasi-normal oscillations of scalar single trace observables, we isolate the lowest quasi-normal mode, and we determine its frequencies as function of the energy. Considering the BMN matrix model as a truncation of N=4 SYM, we also compute the frequencies of the quasi-normal modes of the dual scalar fields in the AdS5-Schwarzschild background. We compare the results, and we finda surprising similarity.

Pre-stack separation of PP and split PS waves in HTI media

NASA Astrophysics Data System (ADS)

Lu, Jun; Wang, Yun; Yang, Yuyong; Chen, Jingyi

2017-07-01

Separation of PP and split PS waves in transversely isotropic media with a horizontal axis of symmetry is crucial for imaging subsurface targets and for fracture prediction in a multicomponent seismic survey using P-wave sources. In conventional multicomponent processing, when a low velocity zone is present near the surface, it is often assumed that the vertical Z-component mainly records P modes and that the horizontal X- and Y-components record S modes, including split PS waves. However, this assumption does not hold when the ubiquitous presence of azimuthal anisotropy makes near surface velocity structures more complicated. Seismic wavefields recorded in each component therefore generally represent a complex waveform formed by PP and split PS waves, seriously distorting velocity analysis and seismic imaging. Most previous studies on wave separation have tended to separate P and S modes using pre-stack data and to separate split S modes using post-stack sections, under the assumption of orthogonal polarization. However, split S modes can hardly maintain their original orthogonal polarizations during propagation to the surface due to stratigraphic heterogeneity. Here, without assuming orthogonal polarization, we present a method for pre-stack separation of PP, PS1 and PS2 waves using all three components. The core of our method is the rotation of wave vectors from the Cartesian coordinate system established by Z-, R- and T-axes to a coordinate system established by the true PP-, PS1- and PS2-wave vector directions. Further, we propose a three-component superposition approach to obtain base wave vectors for the coordinate system transformation. Synthetic data testing results confirm that the performance of our wave separation method is stable under different noise levels. Application to field data from Southwest China reveals the potential of our proposed method.

Work Group Communication Modes and the Assessment of Contingency and Situational Models of Leadership.

ERIC Educational Resources Information Center

Stech, Ernest L.

A study of coordination modes in work group communication was conducted to evaluate and expand leadership contingency models. A total of 106 people in classes and workshops on organizational communication completed seven questionnaires resulting in nine measures of six independent variables representing the following contingency factors from…

Sensing more modes with fewer sub-apertures: the LIFTed Shack-Hartmann wavefront sensor.

PubMed

Meimon, Serge; Fusco, Thierry; Michau, Vincent; Plantet, Cédric

2014-05-15

We propose here a novel way to analyze Shack-Hartmann wavefront sensor images in order to retrieve more modes than the two centroid coordinates per sub-aperture. To do so, we use the linearized focal-plane technique (LIFT) phase retrieval method for each sub-aperture. We demonstrate that we can increase the number of modes sensed with the same computational burden per mode. For instance, we show the ability to control a 21×21 actuator deformable mirror using a 10×10 lenslet array.

Resonant kink-antikink scattering through quasinormal modes

NASA Astrophysics Data System (ADS)

Dorey, Patrick; Romańczukiewicz, Tomasz

2018-04-01

We investigate the role that quasinormal modes can play in kink-antikink collisions, via an example based on a deformation of the ϕ4 model. We find that narrow quasinormal modes can store energy during collision processes and later return it to the translational degrees of freedom. Quasinormal modes also decay, which leads to energy leakage, causing a closing of resonance windows and an increase of the critical velocity. We observe similar phenomena in an effective model, a small modification of the collective-coordinate approach to the ϕ4 model.

Interpersonal coordination tendencies shape 1-vs-1 sub-phase performance outcomes in youth soccer.

PubMed

Duarte, Ricardo; Araújo, Duarte; Davids, Keith; Travassos, Bruno; Gazimba, Vítor; Sampaio, Jaime

2012-05-01

This study investigated the influence of interpersonal coordination tendencies on performance outcomes of 1-vs-1 sub-phases in youth soccer. Eight male developing soccer players (age: 11.8 ± 0.4 years; training experience: 3.6 ± 1.1 years) performed an in situ simulation of a 1-vs-1 sub-phase of soccer. Data from 82 trials were obtained with motion-analysis techniques, and relative phase used to measure the space-time coordination tendencies of attacker-defender dyads. Approximate entropy (ApEn) was then used to quantify the unpredictability of interpersonal interactions over trials. Results revealed how different modes of interpersonal coordination emerging from attacker-defender dyads influenced the 1-vs-1 performance outcomes. High levels of space-time synchronisation (47%) and unpredictability in interpersonal coordination processes (ApEn: 0.91 ± 0.34) were identified as key features of an attacking player's success. A lead-lag relation attributed to a defending player (34% around -30° values) and a more predictable coordination mode (ApEn: 0.65 ± 0.27, P < 0.001), demonstrated the coordination tendencies underlying the success of defending players in 1-vs-1 sub-phases. These findings revealed how the mutual influence of each player on the behaviour of dyadic systems shaped emergent performance outcomes. More specifically, the findings showed that attacking players should be constrained to exploit the space-time synchrony with defenders in an unpredictable and creative way, while defenders should be encouraged to adopt postures and behaviours that actively constrain the attacker's actions.

C-H...Cl relevant discrepancy on structure, magnetic and electronic conductivity of two mixed-valence Cu{sup I}Cu{sup II} coordination polymers

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

Shi Ling; Yang Ping; School of Chemistry and Chemical Engineering, Sun Yat-Sen University, Guangzhou 510631

Two mixed-valence Cu{sup I}Cu{sup II} coordination polymers [Cu{sup I}Cu{sup II}(qdiol)ClL]{sub n} (qdiol{sup 2-}=2,3-dioxyquinoxalinate, L=2,2'-bipyridine, 1; L=1,10-phenanthroline, 2) were obtained in basic ethanolic solution of CuCl{sub 2}, 1,4-dihydro-2,3-quinoxalinedione and L under the solvothermal condition. 1 and 2 are similar in composition, but differ remarkably in structure. The coordination modes of Cu{sup II}, qdiol{sup 2-} and L are identical in both complexes. But the Cu{sup I} ions are two- and three-coordinated, and the Cl{sup -} ions are terminal and bridging, in 1 and 2, respectively, which are relevant to the significantly different C-H...Cl hydrogen bonding pattern of bpy and phen. The temperaturemore » variable magnetic susceptibilities show that 1 is paramagnetic and 2 is weakly antiferromagnetic. The complex impedance spectroscopic studies indicate that both 1 and 2 are semiconductors and 2 is more conducting. - Graphical Abstract: Subtly different C-H...Cl bonding nature leads to diverse coordination modes and supramolecular networks, as well as physical properties of two Cu{sup I}Cu{sup II} coordination polymers with similar compositions. Highlights: > Two new Cu(I)-Cu(II) mixed-valence coordination polymers are obtained. > Environments of Cu(I) and Cl are different caused by C-H...Cl H-bonding. > Supramolecular networks are hence diverse. > Magnetic and semiconducting properties are influenced by the structures.« less

Dissociative electron attachment and vibrational excitation of CF{sub 3}Cl: Effect of two vibrational modes revisited

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

Tarana, Michal; JILA, University of Colorado and NIST, Boulder, Colorado 80309-0440; Houfek, Karel

We present a study of dissociative electron attachment and vibrational excitation processes in electron collisions with the CF{sub 3}Cl molecule. The calculations are based on the two-dimensional nuclear dynamics including the C-Cl symmetric stretch coordinate and the CF{sub 3} symmetric deformation (umbrella) coordinate. The complex potential energy surfaces are calculated using the ab initio R-matrix method. The results for dissociative attachment and vibrational excitation of the umbrella mode agree quite well with experiment whereas the cross section for excitation of the C-Cl symmetric stretch vibrations is about a factor-of-three too low in comparison with experimental data.

An experimental study of opposed flow diffusion flame extinction over a thin fuel in microgravity. M.S. Thesis. Final Report

NASA Technical Reports Server (NTRS)

Ferkul, Paul V.

1989-01-01

The flame spread and flame extinction characteristics of a thin fuel burning in a low-speed forced convective environment in microgravity were examined. The flame spread rate was observed to decrease both with decreasing ambient oxygen concentration as well as decreasing free stream velocity. A new mode of flame extinction was observed, caused by either of two means: keeping the free stream velocity constant and decreasing the oxygen concentration, or keeping the oxygen concentration constant and decreasing the free stream velocity. This extinction is called quenching extinction. By combining this data together with a previous microgravity quiescent flame study and normal-gravity blowoff extinction data, a flammability map was constructed with molar percentage oxygen and characteristic relative velocity as coordinates. The Damkohler number is not sufficient to predict flame spread and extinction in the near quench limit region.

Radio Navigation Beacons on the Moon, Lunar Geodetic VLBI System, Physical Libration of the Moon for Chang'E-3/4, Luna-Glob, Luna-Resource and SELENE-2 Projects

NASA Astrophysics Data System (ADS)

Gusev, Alexander; Ping, Jinsong; Hanada, Hideo; Kikuchi, Fuyuhiko; Kosov, Alexander; Li, Jinling; Titov, Oleg

2014-12-01

The future lunar missions of Chang'E-3/4, Luna-Glob, Luna-Resource, and SELENE-2 will consist of a lander and an orbiter. Using the Lunar Same Beam, Differential and Inverse VLBI technologies, we anticipate to determine the coordinates of the radio beacons on the lunar surface with an accuracy of 1 mm for various space projects on the Moon. Small radio telescopes being installed on the surface of the Moon and incorporated into the existing network will help to improve the traditional IVS products by a factor of ten or even more. The model of the two-layer Moon gives several normal rotational modes--Chandler Wobble and Free Core Nutation. They can play an important role in the determination of the core parameters.

Recovering Intrinsic Fragmental Vibrations Using the Generalized Subsystem Vibrational Analysis.

PubMed

Tao, Yunwen; Tian, Chuan; Verma, Niraj; Zou, Wenli; Wang, Chao; Cremer, Dieter; Kraka, Elfi

2018-05-08

Normal vibrational modes are generally delocalized over the molecular system, which makes it difficult to assign certain vibrations to specific fragments or functional groups. We introduce a new approach, the Generalized Subsystem Vibrational Analysis (GSVA), to extract the intrinsic fragmental vibrations of any fragment/subsystem from the whole system via the evaluation of the corresponding effective Hessian matrix. The retention of the curvature information with regard to the potential energy surface for the effective Hessian matrix endows our approach with a concrete physical basis and enables the normal vibrational modes of different molecular systems to be legitimately comparable. Furthermore, the intrinsic fragmental vibrations act as a new link between the Konkoli-Cremer local vibrational modes and the normal vibrational modes.

Nonlinear normal modes in electrodynamic systems: A nonperturbative approach

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

Kudrin, A. V., E-mail: kud@rf.unn.ru; Kudrina, O. A.; Petrov, E. Yu.

2016-06-15

We consider electromagnetic nonlinear normal modes in cylindrical cavity resonators filled with a nonlinear nondispersive medium. The key feature of the analysis is that exact analytic solutions of the nonlinear field equations are employed to study the mode properties in detail. Based on such a nonperturbative approach, we rigorously prove that the total energy of free nonlinear oscillations in a distributed conservative system, such as that considered in our work, can exactly coincide with the sum of energies of the normal modes of the system. This fact implies that the energy orthogonality property, which has so far been known tomore » hold only for linear oscillations and fields, can also be observed in a nonlinear oscillatory system.« less

Influence of Mixed Mode I-Mode II Loading on Fatigue Delamination Growth Characteristics of a Graphite Epoxy Tape Laminate

NASA Technical Reports Server (NTRS)

Ratcliffe, James G.; Johnston, William M., Jr.

2014-01-01

Mixed mode I-mode II interlaminar tests were conducted on IM7/8552 tape laminates using the mixed-mode bending test. Three mixed mode ratios, G(sub II)/G(sub T) = 0.2, 0.5, and 0.8, were considered. Tests were performed at all three mixed-mode ratios under quasi-static and cyclic loading conditions, where the former static tests were used to determine initial loading levels for the latter fatigue tests. Fatigue tests at each mixed-mode ratio were performed at four loading levels, Gmax, equal to 0.5G(sub c), 0.4G(sub c), 0.3G(sub c), and 0.2G(sub c), where G(sub c) is the interlaminar fracture toughness of the corresponding mixed-mode ratio at which a test was performed. All fatigue tests were performed using constant-amplitude load control and delamination growth was automatically documented using compliance solutions obtained from the corresponding quasi-static tests. Static fracture toughness data yielded a mixed-mode delamination criterion that exhibited monotonic increase in Gc with mixed-mode ratio, G(sub II)/G(sub T). Fatigue delamination onset parameters varied monotonically with G(sub II)/G(sub T), which was expected based on the fracture toughness data. Analysis of non-normalized data yielded a monotonic change in Paris law exponent with mode ratio. This was not the case when normalized data were analyzed. Fatigue data normalized by the static R-curve were most affected in specimens tested at G(sub II)/G(sub T)=0.2 (this process has little influence on the other data). In this case, the normalized data yielded a higher delamination growth rate compared to the raw data for a given loading level. Overall, fiber bridging appeared to be the dominant mechanism, affecting delamination growth rates in specimens tested at different load levels and differing mixed-mode ratios.

3D Motions of Iron in Six-Coordinate {FeNO} 7 Hemes by Nuclear Resonance Vibration Spectroscopy [3-D Motions of Iron in Six-coordinate {FeNO} 7 Hemes by NRVS

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

Peng, Qian; Pavlik, Jeffrey W.; Silvernail, Nathan J.

The vibrational spectrum of a six-coordinate nitrosyl iron porphyrinate, monoclinic [Fe(T pFPP)(1-MeIm)(NO)] (T pFPP = tetra- para-fluorophenylporphyrin; 1-MeIm=1-methylimidazole), has been studied by oriented single-crystal nuclear resonance vibrational spectroscopy (NRVS). The crystal was oriented to give spectra perpendicular to the porphyrin plane and two in-plane spectra perpendicular or parallel to the projection of the FeNO plane. These enable assignment of the FeNO bending and stretching modes. The measurements reveal that the two in-plane spectra have substantial differences that result from the strongly bonded axial NO ligand. The direction of the in-plane iron motion is found to be largely parallel and perpendicularmore » to the projection of the bent FeNO on the porphyrin plane. The out-of-plane Fe-N-O stretching and bending modes are strongly mixed with each other, as well as with porphyrin ligand modes. The stretch is mixed with v 50 as was also observed for dioxygen complexes. The frequency of the assigned stretching mode of eight Fe-X-O (X= N, C, and O) complexes is correlated with the Fe XO bond lengths. The nature of highest frequency band at ≈560 cm -1 has also been examined in two additional new derivatives. Previously assigned as the Fe NO stretch (by resonance Raman), it is better described as the bend, as the motion of the central nitrogen atom of the FeNO group is very large. There is significant mixing of this mode. In conclusion, the results emphasize the importance of mode mixing; the extent of mixing must be related to the peripheral phenyl substituents.« less

3D Motions of Iron in Six-Coordinate {FeNO} 7 Hemes by Nuclear Resonance Vibration Spectroscopy [3-D Motions of Iron in Six-coordinate {FeNO} 7 Hemes by NRVS

DOE PAGES

Peng, Qian; Pavlik, Jeffrey W.; Silvernail, Nathan J.; ...

2016-03-21

The vibrational spectrum of a six-coordinate nitrosyl iron porphyrinate, monoclinic [Fe(T pFPP)(1-MeIm)(NO)] (T pFPP = tetra- para-fluorophenylporphyrin; 1-MeIm=1-methylimidazole), has been studied by oriented single-crystal nuclear resonance vibrational spectroscopy (NRVS). The crystal was oriented to give spectra perpendicular to the porphyrin plane and two in-plane spectra perpendicular or parallel to the projection of the FeNO plane. These enable assignment of the FeNO bending and stretching modes. The measurements reveal that the two in-plane spectra have substantial differences that result from the strongly bonded axial NO ligand. The direction of the in-plane iron motion is found to be largely parallel and perpendicularmore » to the projection of the bent FeNO on the porphyrin plane. The out-of-plane Fe-N-O stretching and bending modes are strongly mixed with each other, as well as with porphyrin ligand modes. The stretch is mixed with v 50 as was also observed for dioxygen complexes. The frequency of the assigned stretching mode of eight Fe-X-O (X= N, C, and O) complexes is correlated with the Fe XO bond lengths. The nature of highest frequency band at ≈560 cm -1 has also been examined in two additional new derivatives. Previously assigned as the Fe NO stretch (by resonance Raman), it is better described as the bend, as the motion of the central nitrogen atom of the FeNO group is very large. There is significant mixing of this mode. In conclusion, the results emphasize the importance of mode mixing; the extent of mixing must be related to the peripheral phenyl substituents.« less

Normal Mode Analysis on the Relaxation of AN Excited Nitromethane Molecule in Argon Bath

NASA Astrophysics Data System (ADS)

Rivera-Rivera, Luis A.; Wagner, Albert F.

2017-06-01

In our previous work [Rivera-Rivera et al. J. Chem. Phys. 142, 014303 (2015).] classical molecular dynamics simulations followed, in an Ar bath, the relaxation of nitromethane (CH_3NO_2) instantaneously excited by statistically distributing 50 kcal/mol among all its internal degrees of freedom. The 300 K Ar bath was at pressures of 10 to 400 atm. Both rotational and vibrational energies exhibited multi-exponential decay. This study explores mode-specific mechanisms at work in the decay process. With the separation of rotation and vibration developed by Rhee and Kim [J. Chem. Phys. 107, 1394 (1997).], one can show that the vibrational kinetic energy decomposes only into vibrational normal modes while the rotational and Coriolis energies decompose into both vibrational and rotational normal modes. Then the saved CH_3NO_2 positions and momenta can be converted into mode-specific energies whose decay over 1000 ps can be monitored. The results identify vibrational and rotational modes that promote/resist energy lost and drive multi-exponential behavior. In addition to mode-specificity, the results show disruption of IVR with increasing pressure.

Lamellipodia-based migrations of larval epithelial cells are required for normal closure of the adult epidermis of Drosophila

PubMed Central

Bischoff, Marcus

2012-01-01

Cell migrations are an important feature of animal development. They are, furthermore, essential to wound healing and tumour progression. Despite recent progress, it is still mysterious how cell migration is spatially and temporally regulated during morphogenesis and how cell migration is coordinated with other cellular behaviours to shape tissues and organs. The formation of the abdominal epithelium of Drosophila during metamorphosis provides an attractive system to study morphogenesis. Here, the diploid adult histoblasts replace the polyploid larval epithelial cells (LECs). Using in vivo 4D microscopy, I show that, besides apical constriction and apoptosis, the LECs undergo extensive coordinated migrations. The migrations follow a transition from a stationary (epithelial) to a migratory mode. The migratory behaviour is stimulated by autocrine Dpp signalling. Directed apical lamellipodia-like protrusions propel the cells. Initially, planar cell polarity determines the orientation of LEC migration. While LECs are migrating they also constrict apically, and changes in activity of the small GTPase Rho1 can favour one behaviour over the other. This study shows that the LECs play a more active role in morphogenesis than previously thought, with their migrations contributing to abdominal closure. It furthermore provides insights into how the migratory behaviour of cells is regulated during morphogenesis. PMID:22230614

Kinematic properties of the helicopter in coordinated turns

NASA Technical Reports Server (NTRS)

Chen, R. T. N.; Jeske, J. A.

1981-01-01

A study on the kinematic relationship of the variables of helicopter motion in steady, coordinated turns involving inherent sideslip is described. A set of exact kinematic equations which govern a steady coordinated helical turn about an Earth referenced vertical axis is developed. A precise definition for the load factor parameter that best characterizes a coordinated turn is proposed. Formulas are developed which relate the aircraft angular rates and pitch and roll attitudes to the turn parameters, angle of attack, and inherent sideslip. A steep, coordinated helical turn at extreme angles of attack with inherent sideslip is of primary interest. The bank angle of the aircraft can differ markedly from the tilt angle of the normal load factor. The normal load factor can also differ substantially from the accelerometer reading along the vertical body axis of the aircraft. Sideslip has a strong influence on the pitch attitude and roll rate of the helicopter. Pitch rate is independent of angle of attack in a coordinated turn and in the absence of sideslip, angular rates about the stability axes are independent of the aerodynamic characteristics of the aircraft.

Ultrasonic Attenuation in Normal and Superconducting Indium.

DTIC Science & Technology

1980-05-22

dimension x space coordinate, dislocation displacement dislocation displacement y space coordinate.1z space coordinate x ACKNOWLEDGMENTS The author...The driving force on the dislocation is given by: F=bO (2.7) In general, the dislocation displacement will be a function of three space coordinates...mm diameter, 50 Q impedance coaxial conductors 47 * made of stainless steel and teflon . The cavity button is soldered * directly to the rigid

Vibrational spectra from atomic fluctuations in dynamics simulations. I. Theory, limitations, and a sample application

NASA Astrophysics Data System (ADS)

Schmitz, Matthias; Tavan, Paul

2004-12-01

Hybrid molecular dynamics (MD) simulations, which combine density functional theory (DFT) descriptions of a molecule with a molecular mechanics (MM) modeling of its solvent environment, have opened the way towards accurate computations of solvation effects in the vibrational spectra of molecules. Recently, Wheeler et al. [ChemPhysChem 4, 382 (2002)] have suggested to compute these spectra from DFT/MM-MD trajectories by diagonalizing the covariance matrix of atomic fluctuations. This so-called principal mode analysis (PMA) allegedly can replace the well-established approaches, which are based on Fourier transform methods or on conventional normal mode analyses. By scrutinizing and revising the PMA approach we identify five conditions, which must be guaranteed if PMA is supposed to render exact vibrational frequencies. Besides specific choices of (a) coordinates and (b) coordinate systems, these conditions cover (c) a harmonic intramolecular potential, (d) a complete thermal equilibrium within the molecule, and (e) a molecular Hamiltonian independent of time. However, the PMA conditions [(c)-(d)] and [(c)-(e)] are generally violated in gas phase DFT-MD and liquid phase DFT/MM-MD trajectories, respectively. Based on a series of simple analytical model calculations and on the analysis of MD trajectories calculated for the formaldehyde molecule in the gas phase (DFT) and in liquid water (DFT/MM) we show that in both phases the violation of condition (d) can cause huge errors in PMA frequency computations, whereas the inevitable violations of conditions (c) and (e), the latter being generic to the liquid phase, imply systematic and sizable underestimates of the vibrational frequencies by PMA. We demonstrate that the huge errors, which are caused by an incomplete thermal equilibrium violating (d), can be avoided if one introduces mode-specific temperatures Tj and calculates the frequencies from a "generalized virial" (GV) expression instead from PMA. Concerning ways to additionally remove the remaining errors, which GV still shares with PMA, we refer to Paper II of this work [M. Schmitz and P. Tavan, J. Chem. Phys. 121, 12247 (2004)].

Calculation of stochastic broadening due to noise and field errors in the simple map in action-angle coordinates

NASA Astrophysics Data System (ADS)

Hinton, Courtney; Punjabi, Alkesh; Ali, Halima

2008-11-01

The simple map is the simplest map that has topology of divertor tokamaks [1]. Recently, the action-angle coordinates for simple map are analytically calculated, and simple map is constructed in action-angle coordinates [2]. Action-angle coordinates for simple map can not be inverted to real space coordinates (R,Z). Because there is logarithmic singularity on the ideal separatrix, trajectories can not cross separatrix [2]. Simple map in action-angle coordinates is applied to calculate stochastic broadening due to magnetic noise and field errors. Mode numbers for noise + field errors from the DIII-D tokamak are used. Mode numbers are (m,n)=(3,1), (4,1), (6,2), (7,2), (8,2), (9,3), (10,3), (11,3), (12,3) [3]. The common amplitude δ is varied from 0.8X10-5 to 2.0X10-5. For this noise and field errors, the width of stochastic layer in simple map is calculated. This work is supported by US Department of Energy grants DE-FG02-07ER54937, DE-FG02-01ER54624 and DE-FG02-04ER54793 1. A. Punjabi, H. Ali, T. Evans, and A. Boozer, Phys. Let. A 364, 140--145 (2007). 2. O. Kerwin, A. Punjabi, and H. Ali, to appear in Physics of Plasmas. 3. A. Punjabi and H. Ali, P1.012, 35^th EPS Conference on Plasma Physics, June 9-13, 2008, Hersonissos, Crete, Greece.

Atomic force microscopy contact, tapping, and jumping modes for imaging biological samples in liquids

NASA Astrophysics Data System (ADS)

Moreno-Herrero, F.; Colchero, J.; Gómez-Herrero, J.; Baró, A. M.

2004-03-01

The capabilities of the atomic force microscope for imaging biomolecules under physiological conditions has been systematically investigated. Contact, dynamic, and jumping modes have been applied to four different biological systems: DNA, purple membrane, Alzheimer paired helical filaments, and the bacteriophage φ29. These samples have been selected to cover a wide variety of biological systems in terms of sizes and substrate contact area, which make them very appropriate for the type of comparative studies carried out in the present work. Although dynamic mode atomic force microscopy is clearly the best choice for imaging soft samples in air, in liquids there is not a leading technique. In liquids, the most appropriate imaging mode depends on the sample characteristics and preparation methods. Contact or dynamic modes are the best choices for imaging molecular assemblies arranged as crystals such as the purple membrane. In this case, the advantage of image acquisition speed predominates over the disadvantage of high lateral or normal force. For imaging individual macromolecules, which are weakly bonded to the substrate, lateral and normal forces are the relevant factors, and hence the jumping mode, an imaging mode which minimizes lateral and normal forces, is preferable to other imaging modes.

Isotope effect in normal-to-local transition of acetylene bending modes

DOE PAGES

Ma, Jianyi; Xu, Dingguo; Guo, Hua; ...

2012-01-01

The normal-to-local transition for the bending modes of acetylene is considered a prelude to its isomerization to vinylidene. Here, such a transition in fully deuterated acetylene is investigated using a full-dimensional quantum model. It is found that the local benders emerge at much lower energies and bending quantum numbers than in the hydrogen isotopomer HCCH. This is accompanied by a transition to a second kind of bending mode called counter-rotator, again at lower energies and quantum numbers than in HCCH. These transitions are also investigated using bifurcation analysis of two empirical spectroscopic fitting Hamiltonians for pure bending modes, which helpsmore » to understand the origin of the transitions semiclassically as branchings or bifurcations out of the trans and normal bend modes when the latter become dynamically unstable. The results of the quantum model and the empirical bifurcation analysis are in very good agreement.« less

ΔΔPT: a comprehensive toolbox for the analysis of protein motion

PubMed Central

2013-01-01

Background Normal Mode Analysis is one of the most successful techniques for studying motions in proteins and macromolecules. It can provide information on the mechanism of protein functions, used to aid crystallography and NMR data reconstruction, and calculate protein free energies. Results ΔΔPT is a toolbox allowing calculation of elastic network models and principle component analysis. It allows the analysis of pdb files or trajectories taken from; Gromacs, Amber, and DL_POLY. As well as calculation of the normal modes it also allows comparison of the modes with experimental protein motion, variation of modes with mutation or ligand binding, and calculation of molecular dynamic entropies. Conclusions This toolbox makes the respective tools available to a wide community of potential NMA users, and allows them unrivalled ability to analyse normal modes using a variety of techniques and current software. PMID:23758746

Tuning metal-carboxylate coordination in crystalline metal-organic frameworks through surfactant media

NASA Astrophysics Data System (ADS)

Gao, Junkuo; Ye, Kaiqi; He, Mi; Xiong, Wei-Wei; Cao, Wenfang; Lee, Zhi Yi; Wang, Yue; Wu, Tom; Huo, Fengwei; Liu, Xiaogang; Zhang, Qichun

2013-10-01

Although it has been widely demonstrated that surfactants can efficiently control the size, shape and surface properties of micro/nanocrystals of metal-organic frameworks (MOFs) due to the strong interactions between surfactants and crystal facets of MOFs, the use of surfactants as reaction media to grow MOF single crystals is unprecedented. In addition, compared with ionic liquids, surfactants are much cheaper and can have multifunctional properties such as acidic, basic, neutral, cationic, anionic, or even block. These factors strongly motivate us to develop a new synthetic strategy: growing crystalline MOFs in surfactants. In this report, eight new two-dimensional (2D) or three-dimensional (3D) MOFs have been successfully synthesized in an industrially-abundant and environmentally-friendly surfactant: polyethylene glycol-200 (PEG-200). Eight different coordination modes of carboxylates, ranging from monodentate η1 mode to tetra-donor coordination μ3-η1:η2:η1 mode, have been founded in our research. The magnetic properties of Co-based MOFs were investigated and MOF NTU-Z6b showed a phase transition with a Curie temperature (Tc) at 5 K. Our strategy of growing crystalline MOFs in surfactant could offer exciting opportunities for preparing novel MOFs with diverse structures and interesting properties.

Continuous Coordination Tools and their Evaluation

NASA Astrophysics Data System (ADS)

Sarma, Anita; Al-Ani, Ban; Trainer, Erik; Silva Filho, Roberto S.; da Silva, Isabella A.; Redmiles, David; van der Hoek, André

This chapter discusses a set of co-ordination tools (the Continuous Co-ordination (CC) tool suite that includes Ariadne, Workspace Activity Viewer (WAV), Lighthouse, Palantír, and YANCEES) and details of our evaluation framework for these tools. Specifically, we discuss how we assessed the usefulness and the usability of these tools within the context of a predefined evaluation framework called DESMETDESMET . For example, for visualization tools we evaluated the suitability of the level of abstraction and the mode of displaying information of each tool. Whereas for an infrastructure tool we evaluate the effort required to implement co-ordination tools based on the given tool. We conclude with pointers on factors to consider when evaluating co-ordination tools in general.

Structural analysis of the coordination of dinitrogen to transition metal complexes.

PubMed

Peigné, Benjamin; Aullón, Gabriel

2015-06-01

Transition-metal complexes show a wide variety of coordination modes for the nitrogen molecule. A structural database study has been undertaken for dinitrogen complexes, and geometrical parameters around the L(n)M-N2 unit are retrieved from the Cambridge Structural Database. These data were classified in families of compounds, according to metal properties, to determine the degree of lengthening for the dinitrogen bonding. The importance of the nature of the metal center, such as coordination number and electronic configuration, is reported. Our study reveals poor activation by coordination of dinitrogen in mononuclear complexes, always having end-on coordination. However, partial weakening of nitrogen-nitrogen bonding is found for end-on binuclear complexes, whereas side-on complexes can be completely activated.

Human Energy Expenditure and Postural Coordination on the Mechanical Horse.

PubMed

Baillet, Héloïse; Thouvarecq, Régis; Vérin, Eric; Tourny, Claire; Benguigui, Nicolas; Komar, John; Leroy, David

2017-01-01

The authors investigated and compared the energy expenditure and postural coordination of two groups of healthy subjects on a mechanical horse at 4 increasing oscillation frequencies. Energy expenditure was assessed from the oxygen consumption, respiratory quotient, and heart rate values, and postural coordination was characterized by relative phase computations between subjects (elbow, head, trunk) and horse. The results showed that the postural coordination of the riders was better adapted (i.e., maintenance of in-phase and antiphase) than that of the nonriders, but the energy expenditure remains the same. Likewise, we observed an energy system shifting only for nonriders (from aerobic to lactic anaerobic mode). Finally, cross-correlations showed a link between energy expenditure and postural coordination in the riders (i.e., effectiveness).

Flagellar coordination in Chlamydomonas cells held on micropipettes.

PubMed

Rüffer, U; Nultsch, W

1998-01-01

The two flagella of Chlamydomonas are known to beat synchronously: During breaststroke beating they are generally coordinated in a bilateral way while in shock responses during undulatory beating coordination is mostly parallel [Rüffer and Nultsch, 1995: Botanica Acta 108:169-276]. Analysis of a great number of shock responses revealed that in undulatory beats also periods of bilateral coordination are found and that the coordination type may change several times during a shock response, without concomitant changes of the beat envelope and the beat period. In normal wt cells no coordination changes are found during breaststroke beating, but only short temporary asynchronies: During 2 or 3 normal beats of the cis flagellum, the trans flagellum performs 3 or 4 flat beats with a reduced beat envelope and a smaller beat period, resulting in one additional trans beat. Long periods with flat beats of the same shape and beat period are found in both flagella of the non-phototactic mutant ptx1 and in defective wt 622E cells. During these periods, the coordination is parallel, the two flagella beat alternately. A correlation between normal asynchronous trans beats and the parallel-coordinated beats in the presumably cis defective cells and also the undulatory beats is discussed. In the cis defective cells, a perpetual spontaneous change between parallel beats with small beat periods (higher beat frequency) and bilateral beats with greater beat periods (lower beat frequency) are observed and render questionable the existence of two different intrinsic beat frequencies of the two flagella cis and trans. Asynchronies occur spontaneously but may also be induced by light changes, either step-up or step-down, but not by both stimuli in turn as breaststroke flagellar photoresponses (BFPRs). Asynchronies are not involved in phototaxis. They are independent of the BFPRs, which are supposed to be the basis of phototaxis. Both types of coordination must be assumed to be regulated internally, involving calcium-sensitive basal-body associated fibrous structures.

Normal Modes of a Lagrangian System Constrained in a Potential Well.

DTIC Science & Technology

1983-12-01

A’ -137 948 NORMAL MODES OF A LFHbRANGIAN SYSTEM CONSTRAINED INvi P0TENTIAL WELL(U WISCONSNN UNIV-MADISON MATHEMATICS RESEARCH CENTER V EN DEC F1...Carolina 27709 DT FLE OP Y UNIVERSITY OF WISCONSIN-MADISON MATHEMATICS RESEARCH CENTER NORMAL MODES OF A LAGRANGIAN SYSTEM CONSTRAINED IN A POTENTIAL WELL...respect to the norm lYE [f i + 2 yi )dtl/ 0 Since H I(S’ 1 n’) C CO(S, fle ), then the set A 1 0 is an open set in H1 (lf’) The periodic solution of

Experimental investigation of internal tides generated by finite-height topography

NASA Astrophysics Data System (ADS)

Wang, Shuya; Chen, Xu; Wang, Jinhu; Meng, Jing

2018-06-01

Internal tides generated by finite-height topography are investigated in the laboratory, and the particle image velocimetry (PIV) technique is applied to measure the velocity fields. The energy, energy flux, and vertical mode structure of the internal tides are calculated and analyzed. The experimental results indicate that the strength of the wave field is mainly affected by the normalized topography height. The rays radiated from the taller topography are wider than those radiated from the lower topography. Both the experimental and theoretical results indicate that the normalized energy and energy flux of the internal tides are mainly determined by the normalized topography height, and the increase of the two quantities follows a quadratic function, and they almost remain unchanged with different normalized frequencies except for higher frequency. The percentage of energy for mode-1 and mode-2 internal tides is determined not only by frequency but also by topography height. In addition, an "inherent normalized frequency" is observed in the experiment, at which the percentage of energy for mode 1 and mode 2 does not vary with topography height. The decay rate of internal tide energy in the near field and far field is also estimated, with average values of 36.5 and 7.5%, respectively.

Cephalometric landmark detection in dental x-ray images using convolutional neural networks

NASA Astrophysics Data System (ADS)

Lee, Hansang; Park, Minseok; Kim, Junmo

2017-03-01

In dental X-ray images, an accurate detection of cephalometric landmarks plays an important role in clinical diagnosis, treatment and surgical decisions for dental problems. In this work, we propose an end-to-end deep learning system for cephalometric landmark detection in dental X-ray images, using convolutional neural networks (CNN). For detecting 19 cephalometric landmarks in dental X-ray images, we develop a detection system using CNN-based coordinate-wise regression systems. By viewing x- and y-coordinates of all landmarks as 38 independent variables, multiple CNN-based regression systems are constructed to predict the coordinate variables from input X-ray images. First, each coordinate variable is normalized by the length of either height or width of an image. For each normalized coordinate variable, a CNN-based regression system is trained on training images and corresponding coordinate variable, which is a variable to be regressed. We train 38 regression systems with the same CNN structure on coordinate variables, respectively. Finally, we compute 38 coordinate variables with these trained systems from unseen images and extract 19 landmarks by pairing the regressed coordinates. In experiments, the public database from the Grand Challenges in Dental X-ray Image Analysis in ISBI 2015 was used and the proposed system showed promising performance by successfully locating the cephalometric landmarks within considerable margins from the ground truths.

Effect of friction on electron transfer: The two reaction coordinate case

NASA Astrophysics Data System (ADS)

Onuchic, José Nelson

1987-04-01

Electron transfer is a very important reaction in many biological processes such as photosynthesis and oxidative phosphorylation. In many of these reactions, most of the interesting dynamics can be included by using two reaction coordinates: one fast (local high frequency vibration modes) and one slow (outersphere modes such as solvent polarization). We report a model to describe this problem, which uses path integral techniques to calculate electron transfer rates, and also to obtain the Fokker-Planck equations associated with this model. Different limiting cases lead to qualitatively different results such as exponential or nonexponential time decay for the donor survival probability. Conditions for the validity of the adiabatic or the nonadiabatic limits will be discussed. Application of this model to real systems is proposed, in particular for a porphyrin rigidly linked to a quinone, which is a very interesting model compound for primary events of photosynthesis. This model can also be used for other multicoordinate biological reactions such as ligand binding to heme proteins. Also, in the concluding part of Sec. III, we discuss the important limit where the fast vibronic mode is much faster than all the other nuclear modes coupled to the problem. In this limit the fast mode ``renormalizes'' the electronic matrix element, and this considerably simplifies the treatment of the problem, reducing it to coupling only to the slow modes.

Coordination of Ocean Management: A Perspective on the Gulf of Maine,

DTIC Science & Technology

1982-11-01

transportation modes. The U.S. Coast Guard operates two OMEGA stations; the remaining six are operated by host countries under international agreement. The...42 Reasons for a Comprehensive Approach .......................... 43 Regulatory Reform .................................. 44...physical ocean, but that framework falls short in its efforts to guide and coordinate the activities of ocean users. Much of the remaining effort in this

Infrared Multiple-Photon Dissociation spectroscopy of group II metal complexes with salicylate

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

Ryan P. Dain; Gary Gresham; Gary S. Groenewold

2011-07-01

Ion-trap tandem mass spectrometry with collision-induced dissociation, and the combination of infrared multiple-photon dissociation (IRMPD) spectroscopy and density functional theory (DFT) calculations were used to characterize singly-charged, 1:1 complexes of Ca2+, Sr2+ and Ba2+ with salicylate. For each metal-salicylate complex, the CID pathways are: (a) elimination of CO2 and (b) formation of [MOH]+ where M=Ca2+, Sr2+ or Ba2+. DFT calculations predict three minima for the cation-salicylate complexes which differ in the mode of metal binding. In the first, the metal ion is coordinated by O atoms of the (neutral) phenol and carboxylate groups of salicylate. In the second, the cationmore » is coordinated by phenoxide and (neutral) carboxylic acid groups. The third mode involves coordination by the carboxylate group alone. The infrared spectrum for the metal-salicylate complexes contains a number of absorptions between 1000 – 1650 cm-1, and the best correlation between theoretical and experimental spectra for the structure that features coordination of the metal ion by phenoxide and the carbonyl group of the carboxylic acid group, consistent with calculated energies for the respective species.« less

Infrared multiple-photon dissociation spectroscopy of group II metal complexes with salicylate.

PubMed

Dain, Ryan P; Gresham, Gary; Groenewold, Gary S; Steill, Jeffrey D; Oomens, Jos; van Stipdonk, Michael J

2011-07-15

Ion trap tandem mass spectrometry with collision-induced dissociation, and the combination of infrared multiple-photon dissociation (IRMPD) spectroscopy and density functional theory (DFT) calculations, were used to characterize singly charged, 1:1 complexes of Ca(2+), Sr(2+) and Ba(2+) with salicylate. For each metal-salicylate complex, the CID pathways are: (a) elimination of CO(2) and (b) formation of [MOH](+) where M = Ca(2+), Sr(2+) or Ba(2+). DFT calculations predict three minima for the cation-salicylate complexes which differ in the mode of metal binding. In the first, the metal ion is coordinated by O atoms of the (neutral) phenol and carboxylate groups of salicylate. In the second, the cation is coordinated by phenoxide and (neutral) carboxylic acid groups. The third mode involves coordination by the carboxylate group alone. The infrared spectrum for the metal-salicylate complexes contains a number of absorptions between 1000 and 1650 cm(-1), and the best correlation between theoretical and experimental spectra is found for the structure that features coordination of the metal ion by phenoxide and the carbonyl O of the carboxylic acid group, consistent with the calculated energies for the respective species. Copyright © 2011 John Wiley & Sons, Ltd.

Theory of psychological adaptive modes.

PubMed

Lehti, Juha

2016-05-01

When an individual is facing a stressor and normal stress-response mechanism cannot guarantee sufficient adaptation, special emotional states, adaptive modes, are activated (for example a depressive reaction). Adaptive modes are involuntary states of mind, they are of comprehensive nature, they interfere with normal functioning, and they cannot be repressed or controlled the same way as many emotions. Their transformational nature differentiates them from other emotional states. The object of the adaptive mode is to optimize the problem-solving abilities according to the situation that has provoked the mode. Cognitions and emotions during the adaptive mode are different than in a normal mental state. These altered cognitions and emotional reactions guide the individual to use the correct coping skills in order to deal with the stressor. Successful adaptation will cause the adaptive mode to fade off since the adaptive mode is no longer necessary, and the process as a whole will lead to raised well-being. However, if the adaptation process is inadequate, then the transformation period is prolonged, and the adaptive mode will turn into a dysfunctional state. Many psychiatric disorders are such maladaptive processes. The maladaptive processes can be turned into functional ones by using adaptive skills that are used in functional adaptive processes. Copyright © 2016 Elsevier Ltd. All rights reserved.

Novel Metals and Metal Complexes as Platforms for Cancer Therapy

PubMed Central

Frezza, Michael; Hindo, Sarmad; Chen, Di; Davenport, Andrew; Schmitt, Sara; Tomco, Dajena; Dou, Q. Ping

2013-01-01

Metals are essential cellular components selected by nature to function in several indispensable biochemical processes for living organisms. Metals are endowed with unique characteristics that include redox activity, variable coordination modes, and reactivity towards organic substrates. Due to their reactivity, metals are tightly regulated under normal conditions and aberrant metal ion concentrations are associated with various pathological disorders, including cancer. For these reasons, coordination complexes, either as drugs or prodrugs, become very attractive probes as potential anticancer agents. The use of metals and their salts for medicinal purposes, from iatrochemistry to modern day, has been present throughout human history. The discovery of cisplatin, cis-[PtII(NH3)2Cl2], was a defining moment which triggered the interest in platinum(II)- and other metal-containing complexes as potential novel anticancer drugs. Other interests in this field address concerns for uptake, toxicity, and resistance to metallodrugs. This review article highlights selected metals that have gained considerable interest in both the development and the treatment of cancer. For example, copper is enriched in various human cancer tissues and is a co-factor essential for tumor angiogenesis processes. However the use of copper-binding ligands to target tumor copper could provide a novel strategy for cancer selective treatment. The use of nonessential metals as probes to target molecular pathways as anticancer agents is also emphasized. Finally, based on the interface between molecular biology and bioinorganic chemistry the design of coordination complexes for cancer treatment is reviewed and design strategies and mechanisms of action are discussed. PMID:20337575

A study of attitude control concepts for precision-pointing non-rigid spacecraft

NASA Technical Reports Server (NTRS)

Likins, P. W.

1975-01-01

Attitude control concepts for use onboard structurally nonrigid spacecraft that must be pointed with great precision are examined. The task of determining the eigenproperties of a system of linear time-invariant equations (in terms of hybrid coordinates) representing the attitude motion of a flexible spacecraft is discussed. Literal characteristics are developed for the associated eigenvalues and eigenvectors of the system. A method is presented for determining the poles and zeros of the transfer function describing the attitude dynamics of a flexible spacecraft characterized by hybrid coordinate equations. Alterations are made to linear regulator and observer theory to accommodate modeling errors. The results show that a model error vector, which evolves from an error system, can be added to a reduced system model, estimated by an observer, and used by the control law to render the system less sensitive to uncertain magnitudes and phase relations of truncated modes and external disturbance effects. A hybrid coordinate formulation using the provided assumed mode shapes, rather than incorporating the usual finite element approach is provided.

Derivation of equations of motion for multi-blade rotors employing coupled modes and including high twist capability

NASA Technical Reports Server (NTRS)

Sopher, R.

1975-01-01

The equations of motion are derived for a multiblade rotor. A high twist capability and coupled flatwise-edgewise assumed normal modes are employed instead of uncoupled flatwise - edgewise assumed normal models. The torsion mode is uncoupled. Support system models, consisting of complete helicopters in free flight, or grounded flexible supports, arbitrary rotor-induced inflow, and arbitrary vertical gust models are also used.

Plasma Modes

NASA Astrophysics Data System (ADS)

Dubin, D. H. E.

This chapter explores several aspects of the linear electrostatic normal modes of oscillation for a single-species non-neutral plasma in a Penning trap. Linearized fluid equations of motion are developed, assuming the plasma is cold but collisionless, which allow derivation of the cold plasma dielectric tensor and the electrostatic wave equation. Upper hybrid and magnetized plasma waves in an infinite uniform plasma are described. The effect of the plasma surface in a bounded plasma system is considered, and the properties of surface plasma waves are characterized. The normal modes of a cylindrical plasma column are discussed, and finally, modes of spheroidal plasmas, and finite temperature effects on the modes, are briefly described.

Inflow/Outflow Conditions for Unsteady Aerodynamics and Aeroacoustics in Nonuniform Flow

NASA Technical Reports Server (NTRS)

Atassi, Oliver V.; Grady, Joseph E. (Technical Monitor)

2003-01-01

The effect of a nonuniform mean flow on the normal modes; the inflow/outflow nonreflecting boundary conditions; and the sound power are studied. The normal modes in an annular duct are computed using a spectral method in combination with a shooting method. The swirl causes force imbalance which couples the acoustic and vortical modes. The acoustic modes are distinguished from the vortical modes by their large pressure and small vorticity content. The mean swirl also produces a Doppler shift in frequency. This results in more counter-spinning modes cut-on at a given frequency than modes spinning with the swirl. Nonreflecting boundary conditions are formulated using the normal mode solutions. The inflow/outflow boundary conditions are implemented in a linearized Euler scheme and validated by computing the propagation of acoustic and vortical waves in a duct for a variety of swirling mean flows. Numerical results show that the evolution of the vortical disturbances is sensitive to the inflow conditions and the details of the wake excitations. All three components of the wake velocity must be considered to correctly compute the wake evolution and the blade upwash. For high frequencies, the acoustic-vortical mode coupling is weak and a conservation equation for the acoustic energy can be derived. Sound power calculations show significant mean flow swirl effects, but mode interference effects are small.

On the mode-coupling treatment of collective density fluctuations for quantum liquids: para-hydrogen and normal liquid helium.

PubMed

Kletenik-Edelman, Orly; Reichman, David R; Rabani, Eran

2011-01-28

A novel quantum mode coupling theory combined with a kinetic approach is developed for the description of collective density fluctuations in quantum liquids characterized by Boltzmann statistics. Three mode-coupling approximations are presented and applied to study the dynamic response of para-hydrogen near the triple point and normal liquid helium above the λ-transition. The theory is compared with experimental results and to the exact imaginary time data generated by path integral Monte Carlo simulations. While for liquid para-hydrogen the combination of kinetic and quantum mode-coupling theory provides semi-quantitative results for both short and long time dynamics, it fails for normal liquid helium. A discussion of this failure based on the ideal gas limit is presented.

Sad and happy emotion discrimination in music by children with cochlear implants.

PubMed

Hopyan, Talar; Manno, Francis A M; Papsin, Blake C; Gordon, Karen A

2016-01-01

Children using cochlear implants (CIs) develop speech perception but have difficulty perceiving complex acoustic signals. Mode and tempo are the two components used to recognize emotion in music. Based on CI limitations, we hypothesized children using CIs would have impaired perception of mode cues relative to their normal hearing peers and would rely more heavily on tempo cues to distinguish happy from sad music. Study participants were children with 13 right CIs and 3 left CIs (M = 12.7, SD = 2.6 years) and 16 normal hearing peers. Participants judged 96 brief piano excerpts from the classical genre as happy or sad in a forced-choice task. Music was randomly presented with alterations of transposed mode, tempo, or both. When music was presented in original form, children using CIs discriminated between happy and sad music with accuracy well above chance levels (87.5%) but significantly below those with normal hearing (98%). The CI group primarily used tempo cues, whereas normal hearing children relied more on mode cues. Transposing both mode and tempo cues in the same musical excerpt obliterated cues to emotion for both groups. Children using CIs showed significantly slower response times across all conditions. Children using CIs use tempo cues to discriminate happy versus sad music reflecting a very different hearing strategy than their normal hearing peers. Slower reaction times by children using CIs indicate that they found the task more difficult and support the possibility that they require different strategies to process emotion in music than normal.

Spectroscopic studies (FTIR, FT-Raman and UV-Visible), normal coordinate analysis, NBO analysis, first order hyper polarizability, HOMO and LUMO analysis of (1R)-N-(Prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine molecule by ab initio HF and density functional methods.

PubMed

Muthu, S; Ramachandran, G

2014-01-01

The Fourier transform infrared (FT-IR) and FT-Raman of (1R)-N-(Prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine (1RNPDA) were recorded in the regions 4000-400 cm(-1) and 4000-100 cm(-1) respectively. A complete assignment and analysis of the fundamental vibrational modes of the molecule were carried out. The observed fundamental modes have been compared with the harmonic vibrational frequencies computed using HF method by employing 6-31G(d,p) basis set and DFT(B3LYP) method by employing 6-31G(d,p) basis set. The vibrational studies were interpreted in terms of Potential Energy Distribution (PED). The complete vibrational frequency assignments were made by Normal Co-ordinate Analysis (NCA) following the scaled quantum mechanical force field methodology (SQMFF). The first order hyper polarizability (β0) of this molecular system and related properties (α, μ, and Δα) are calculated using B3LYP/6-31G(d,p) method based on the finite-field approach. The thermodynamic functions of the title compound were also performed at the above methods and basis set. A detailed interpretation of the infrared and Raman spectra of 1RNPDA is reported. The (1)H and (13)C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated using the GIAO method confirms with the experimental values. Stability of the molecule arising from hyper-conjugative interactions and charge delocalization has been analyzed using Natural Bond Orbital (NBO) analysis. UV-vis spectrum of the compound was recorded and electronic properties such as excitation energies, oscillator strength and wavelength were performed by TD-DFT/B3LYP using 6-31G(d,p) basis set. The HOMO and LUMO energy gap reveals that the energy gap reflects the chemical activity of the molecule. The observed and calculated wave numbers are formed to be in good agreement. The experimental spectra also coincide satisfactorily with those of theoretically constructed spectra. Copyright © 2013 Elsevier B.V. All rights reserved.

Intrinsic hybrid modes in a corrugated conical horn

NASA Astrophysics Data System (ADS)

Dendane, A.; Arnold, J. M.

1988-08-01

Computational requirements for the generation of intrinsic modes in a nonseparable waveguide geometry requiring a full vector field description with anistropic impedance boundaries were derived. Good agreement is shown between computed and measured radiation patterns in copolar and crosspolar configurations. This agreement establishes that the intrinsic mode correctly accounts for the local normal mode conversion which takes place along the horn in a conventional mode coupling scheme, at least for cone semiangles up to 15 deg. The advantage of the intrinsic mode formulation over the conventional mode-coupling theory is that, to construct a single intrinsic mode throughout the horn, only one local normal mode field is required at each cross section, whereas mode conversion from the HE11 mode would require all the HE1n modes to be known at each cross section. The intrinsic mode accounts also for fields which would appear as backward modes in coupled-mode theory. A complete coupled-mode theory solution requires the inversion of a large matrix at each cross section, whereas the intrinsic mode can be constructed explicitly using a simple Fourier-like integral; the perturbation solution of Dragone (1977) is difficult to make rigorous.

A three dimensional point cloud registration method based on rotation matrix eigenvalue

NASA Astrophysics Data System (ADS)

Wang, Chao; Zhou, Xiang; Fei, Zixuan; Gao, Xiaofei; Jin, Rui

2017-09-01

We usually need to measure an object at multiple angles in the traditional optical three-dimensional measurement method, due to the reasons for the block, and then use point cloud registration methods to obtain a complete threedimensional shape of the object. The point cloud registration based on a turntable is essential to calculate the coordinate transformation matrix between the camera coordinate system and the turntable coordinate system. We usually calculate the transformation matrix by fitting the rotation center and the rotation axis normal of the turntable in the traditional method, which is limited by measuring the field of view. The range of exact feature points used for fitting the rotation center and the rotation axis normal is approximately distributed within an arc less than 120 degrees, resulting in a low fit accuracy. In this paper, we proposes a better method, based on the invariant eigenvalue principle of rotation matrix in the turntable coordinate system and the coordinate transformation matrix of the corresponding coordinate points. First of all, we control the rotation angle of the calibration plate with the turntable to calibrate the coordinate transformation matrix of the corresponding coordinate points by using the least squares method. And then we use the feature decomposition to calculate the coordinate transformation matrix of the camera coordinate system and the turntable coordinate system. Compared with the traditional previous method, it has a higher accuracy, better robustness and it is not affected by the camera field of view. In this method, the coincidence error of the corresponding points on the calibration plate after registration is less than 0.1mm.

Hydrothermal synthesis of zinc(II)-phosphonate coordination polymers with different dimensionality (0D, 2D, 3D) and dimensionality change in the solid phase (0D→3D) induced by temperature

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

Fernández-Zapico, Eva; Montejo-Bernardo, Jose; Fernández-González, Alfonso

2015-05-15

Three new zinc(II) coordination polymers, [Zn(HO{sub 3}PCH{sub 2}CH{sub 2}COO)(C{sub 12}H{sub 8}N{sub 2})(H{sub 2}O)] (1), [Zn{sub 3}(O{sub 3}PCH{sub 2}CH{sub 2}COO){sub 2}(C{sub 12}H{sub 8}N{sub 2})](H{sub 2}O){sub 3.40} (2) and [Zn{sub 5}(HO{sub 3}PCH{sub 2}CH{sub 2}COO){sub 2}(O{sub 3}PCH{sub 2}CH{sub 2}COO){sub 2}(C{sub 12}H{sub 8}N{sub 2}){sub 4}](H{sub 2}O){sub 0.32} (3), with different structural dimensionality (0D, 2D and 3D, respectively) have been prepared by hydrothermal synthesis, and their structures were determined by single-crystal X-ray diffraction. Compound 1 crystallizes in the monoclinic system (P2{sub 1}/c) forming discrete dimeric units bonded through H-bonds, while compounds 2 and 3 crystallize in the triclinic (P−1) and the monoclinic (C2/c) systems, respectively.more » Compound 3, showing three different coordination numbers (4, 5 and 6) for the zinc atoms, has also been obtained by thermal treatment of 1 (probed by high-temperature XRPD experiments). The crystalline features of these compounds, related to the coordination environments for the zinc atoms in each structure, provoke the increase of the relative fluorescence for 2 and 3, compared to the free phenanthroline. Thermal analysis (TG and DSC) and XPS studies have been also carried out for all compounds. - Graphical abstract: Three new coordination compounds of zinc with 2-carboxyethylphosphonic acid (H{sub 2}PPA) and phenanthroline have been obtained by hydrothermal synthesis. The crystalline structure depends on the different coordination environments of the zinc atoms (see two comparative Zn{sub 6}-moieties). The influence of the different coordination modes of H{sub 2}PPA with the central atom in all structures have been studied, being found new coordination modes for this ligand. Several compounds show a significant increase in relative fluorescence with respect to the free phenanthroline. - Highlights: • Compounds have been obtained modifying the reaction time and the rate of reagents. • Dimensionality and crystalline structure is a function of the zinc environments. • New coordination modes for 2-carboxyethylphosphonic acid are reported. • 3D-compound presents three different coordination environments for the zinc atoms. • Fluorescence properties are related to the structural dimensionality.« less

Spectral statistics of the acoustic stadium

NASA Astrophysics Data System (ADS)

Méndez-Sánchez, R. A.; Báez, G.; Leyvraz, F.; Seligman, T. H.

2014-01-01

We calculate the normal-mode frequencies and wave amplitudes of the two-dimensional acoustical stadium. We also obtain the statistical properties of the acoustical spectrum and show that they agree with the results given by random matrix theory. Some normal-mode wave amplitudes showing scarring are presented.

75 FR 62476 - Ultra-Wideband Transmission Systems

Federal Register 2010, 2011, 2012, 2013, 2014

2010-10-12

... would be obtained from measurements taken with the system operating in its normal operating mode. At the... with the transmitter operating continuously at a fundamental transmission frequency. 9. Subsequent to... systems, measured in their normal operating modes, is less than that of a UWB transmitter employing...

Even and odd normalized zero modes in random interacting Majorana models respecting the parity P and the time-reversal-symmetry T

NASA Astrophysics Data System (ADS)

Monthus, Cécile

2018-06-01

For random interacting Majorana models where the only symmetries are the parity P and the time-reversal-symmetry T, various approaches are compared to construct exact even and odd normalized zero modes Γ in finite size, i.e. Hermitian operators that commute with the Hamiltonian, that square to the identity, and that commute (even) or anticommute (odd) with the parity P. Even normalized zero-modes are well known under the name of ‘pseudo-spins’ in the field of many-body-localization or more precisely ‘local integrals of motion’ (LIOMs) in the many-body-localized-phase where the pseudo-spins happens to be spatially localized. Odd normalized zero-modes are popular under the name of ‘Majorana zero modes’ or ‘strong zero modes’. Explicit examples for small systems are described in detail. Applications to real-space renormalization procedures based on blocks containing an odd number of Majorana fermions are also discussed.

New water soluble heterometallic complex showing unpredicted coordination modes of EDTA

NASA Astrophysics Data System (ADS)

Mudsainiyan, R. K.; Jassal, A. K.; Chawla, S. K.

2015-10-01

A mesoporous 3D polymeric complex (I) having formula {[Zr(IV)O-μ3-(EDTA)Fe(III)OH]·H2O}n has been crystallized and characterized by various techniques. Single-crystal X-ray diffraction analysis revealed that complex (I) crystallized in chiral monoclinic space group Cc (space group no. 9) with unexpected coordination modes of EDTA and mixture of two transition metal ions. In this complex, the coordination number of Zr(IV) ion is seven where four carboxylate oxygen atoms, two nitrogen atoms, one oxide atom are coordinating with Zr(IV). Fe(III) is four coordinated and its coordination environment is composed of three different carboxylic oxygen atoms from three different EDTA and one oxygen atom of -OH group. The structure consists of 4-c and 16-c (2-nodal) net with new topology and point symbol for net is (336·454·530)·(36). TGA study and XRPD pattern showed that the coordination polymer is quite stable even after losing water molecule and -OH ion. Quenching behavior in fluorescence of ligand is observed by complexation with transition metal ions is due to n-π* transition. The SEM micrograph shows the morphology of complex (I) exhibits spherical shape with size ranging from 50 to 280 nm. The minimum N2 (SBET=8.7693 m2/g) and a maximum amount of H2 (high surface area=1044.86 m2/g (STP)) could be adsorbed at 77 K. From DLS study, zeta potential is calculated i.e. -7.94 shows the negative charges on the surface of complex. Hirshfeld surface analysis and fingerprint plots revealed influence of weak or non bonding interactions in crystal packing of complex.

Common oscillatory mechanisms across multiple memory systems

NASA Astrophysics Data System (ADS)

Headley, Drew B.; Paré, Denis

2017-01-01

The cortex, hippocampus, and striatum support dissociable forms of memory. While each of these regions contains specialized circuitry supporting their respective functions, all structure their activities across time with delta, theta, and gamma rhythms. We review how these oscillations are generated and how they coordinate distinct memory systems during encoding, consolidation, and retrieval. First, gamma oscillations occur in all regions and coordinate local spiking, compressing it into short population bursts. Second, gamma oscillations are modulated by delta and theta oscillations. Third, oscillatory dynamics in these memory systems can operate in either a "slow" or "fast" mode. The slow mode happens during slow-wave sleep and is characterized by large irregular activity in the hippocampus and delta oscillations in cortical and striatal circuits. The fast mode occurs during active waking and rapid eye movement (REM) sleep and is characterized by theta oscillations in the hippocampus and its targets, along with gamma oscillations in the rest of cortex. In waking, the fast mode is associated with the efficacious encoding and retrieval of declarative and procedural memories. Theta and gamma oscillations have similar relationships with encoding and retrieval across multiple forms of memory and brain regions, despite regional differences in microcircuitry and information content. Differences in the oscillatory coordination of memory systems during sleep might explain why the consolidation of some forms of memory is sensitive to slow-wave sleep, while others depend on REM. In particular, theta oscillations appear to support the consolidation of certain types of procedural memories during REM, while delta oscillations during slow-wave sleep seem to promote declarative and procedural memories.

Impact of Pb content on the physical parameters of Se-Te-Pb system

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

Anjali,; Sharma, Raman; Thakur, Nagesh

2015-05-15

In the present study, we have investigated the impact of Pb content on the physical parameters in Se-Te-Pb system via average coordination number, constraints, the fraction of floppy modes, cross-linking density, lone pairs electrons, heat of atomization, mean bond energy, cohesive energy and electronegativity. The bulk samples have been prepared by using melt quenching technique. X-ray diffraction pattern of various samples indicates the amorphous nature of investigated glassy alloys. It is observed that average coordination number, average number of constraints and cross-linking density increase with Pb content. However, lone-pair electrons, floppy modes, average heat of atomization, cohesive energy and meanmore » bond energy are found to decrease with Pb atomic percentage.« less

A controls engineering approach for analyzing airplane input-output characteristics

NASA Technical Reports Server (NTRS)

Arbuckle, P. Douglas

1991-01-01

An engineering approach for analyzing airplane control and output characteristics is presented. State-space matrix equations describing the linear perturbation dynamics are transformed from physical coordinates into scaled coordinates. The scaling is accomplished by applying various transformations to the system to employ prior engineering knowledge of the airplane physics. Two different analysis techniques are then explained. Modal analysis techniques calculate the influence of each system input on each fundamental mode of motion and the distribution of each mode among the system outputs. The optimal steady state response technique computes the blending of steady state control inputs that optimize the steady state response of selected system outputs. Analysis of an example airplane model is presented to demonstrate the described engineering approach.

Vibrational analysis and quantum chemical calculations of 2,2‧-bipyridine Zinc(II) halide complexes

NASA Astrophysics Data System (ADS)

Ozel, Aysen E.; Kecel, Serda; Akyuz, Sevim

2007-05-01

In this study the molecular structure and vibrational spectra of Zn(2,2'-bipyridine)X 2 (X = Cl and Br) complexes were studied in their ground states by computational vibrational study and scaled quantum mechanical (SQM) analysis. The geometry optimization, vibrational wavenumber and intensity calculations of free and coordinated 2,2'-bipyridine were carried out with the Gaussian03 program package by using Hartree-Fock (HF) and Density Functional Theory (DFT) with B3LYP functional and 6-31G (d,p) basis set. The total energy distributions (TED) of the vibrational modes were calculated by using Scaled Quantum Mechanical (SQM) analysis. Fundamentals were characterised by their total energy distributions. Coordination sensitive modes of 2,2'-bipyridine were determined.

Comparative analysis of guide mode of government - oriented industry guidance funds under china’s new normal of economic growth

NASA Astrophysics Data System (ADS)

Sun, Chunling; Cheng, Xuemei

2017-11-01

The government-oriented industry guidance Funds solve the problem of financing difficulty and high innovation under the background of China’s new normal. Through the provinces and cities of the policies and regulations of the collation and comparative analysis, it will be divided into three modes. And then compare among three modes and analyze applicability to guide the construction of provinces and cities.

Modeling Pulse Transmission in the Monterey Bay Using Parabolic Equation Methods

DTIC Science & Technology

1991-12-01

Collins 9-13 was chosen for this purpose due its energy conservation scheme , and its ability to efficiently incorporate higher order terms in its...pressure field generated by the PE model into normal modes. Additionally, this process provides increased physical understanding of mode coupling and...separation of variables (i.e. normal modes or fast field), as well as pure numerical schemes such as the parabolic equation methods, can be used. However, as

On the identification of normal modes of oscillation from observations of the solar periphery

NASA Technical Reports Server (NTRS)

Gough, D. D.; Latour, J.

1984-01-01

The decomposition of solar oscillations into their constituent normal modes requires a knowledge of both the spatial and temporal variation of the perturbation to the Sun's surface. The task is especially difficult when only limited spatial information is available. Observations of the limb darkening function, for example, are probably sensitive to too large a number of modes to permit most of the modes to be identified in a power spectrum of measurements at only a few points on the limb, unless the results are combined with other data. A procedure was considered by which the contributions from quite small groups of modes to spatially well resolved data obtained at any instant can be extracted from the remaining modes. Combining these results with frequency information then permits the modes to be identified, at least if their frequencies are low enough to ensure that modes of high degree do not contribute substantially to the signal.

Computational modes and the Machenauer N.L.N.M.I. of the GLAS 4th order model. [NonLinear Normal Mode Initialization in numerical weather forecasting

NASA Technical Reports Server (NTRS)

Navon, I. M.; Bloom, S.; Takacs, L. L.

1985-01-01

An attempt was made to use the GLAS global 4th order shallow water equations to perform a Machenhauer nonlinear normal mode initialization (NLNMI) for the external vertical mode. A new algorithm was defined for identifying and filtering out computational modes which affect the convergence of the Machenhauer iterative procedure. The computational modes and zonal waves were linearly initialized and gravitational modes were nonlinearly initialized. The Machenhauer NLNMI was insensitive to the absence of high zonal wave numbers. The effects of the Machenhauer scheme were evaluated by performing 24 hr integrations with nondissipative and dissipative explicit time integration models. The NLNMI was found to be inferior to the Rasch (1984) pseudo-secant technique for obtaining convergence when the time scales of nonlinear forcing were much smaller than the time scales expected from the natural frequency of the mode.

Normal modes in an overmoded circular waveguide coated with lossy material

NASA Technical Reports Server (NTRS)

Lee, C. S.; Lee, S. W.; Chuang, S. L.

1985-01-01

The normal modes in an overmoded waveguide coated with a lossy material are analyzed, particularly for their attenuation properties as a function of coating material, layer thickness, and frequency. When the coating material is not too lossy, the low-order modes are highly attenuated even with a thin layer of coating. This coated guide serves as a mode suppressor of the low-order modes, which can be particularly useful for reducing the radar cross section (RCS) of a cavity structure such as a jet inlet. When the coating material is very lossy, low-order modes fall into two distinct groups: highly and lowly attenuated modes. However, as a/lambda (a = radius of the cylinder; lambda = the free-space wavelength) increases, the separation between these two groups becomes less distinctive. The attenuation constants of most of the low-order modes become small, and decrease as a function of lambda sup 2/a sup 3.

Integrated Battlefield Effects Research for the National Training Center. Appendix E. Requirements Design Specification and Demonstration Report for the Exercise Coordination and Control (ECC) Demonstration System

DTIC Science & Technology

1984-12-31

mode 3. Edit AAR mode 4. Run AR mode Each of the modes shall be mutually eclusive. In the real-time mode, the station tactical display shall reflect...periods of the exercise segment. The edit AAR mode shall provide the operator with the capability of creating/ editing a command file for use during an...II .,II IH 0 - hUi I -24 .6d, -I" @ 0 M% A A a a dJ a) 6 I I - -- a’ 1.* % 46- 8 ’ 0 "S 8 -- -- "- - I .-36 aISa "S-a:z:-a I I b 0 Il -- I -- I1 -I

Instantaneous normal mode analysis of the vibrational relaxation of the amide I mode of alanine dipeptide in water.

PubMed

Farag, Marwa H; Zúñiga, José; Requena, Alberto; Bastida, Adolfo

2013-05-28

Nonequilibrium Molecular Dynamics (MD) simulations coupled to instantaneous normal modes (INMs) analysis are used to study the vibrational relaxation of the acetyl and amino-end amide I modes of the alanine dipeptide (AlaD) molecule dissolved in water (D2O). The INMs are assigned in terms of the equilibrium normal modes using the Effective Atomic Min-Cost algorithm as adapted to make use of the outputs of standard MD packages, a method which is well suited for the description of flexible molecules. The relaxation energy curves of both amide I modes show multiexponential decays, in good agreement with the experimental findings. It is found that ~85%-90% of the energy relaxes through intramolecular vibrational redistribution. The main relaxation pathways are also identified. The rate at which energy is transferred into the solvent is similar for the acetyl-end and amino-end amide I modes. The conformational changes occurring during relaxation are investigated, showing that the populations of the alpha and beta region conformers are altered by energy transfer in such a way that it takes 15 ps for the equilibrium conformational populations to be recovered after the initial excitation of the AlaD molecule.

Nonlinear normal modes modal interactions and isolated resonance curves

DOE PAGES

Kuether, Robert J.; Renson, L.; Detroux, T.; ...

2015-05-21

The objective of the present study is to explore the connection between the nonlinear normal modes of an undamped and unforced nonlinear system and the isolated resonance curves that may appear in the damped response of the forced system. To this end, an energy balance technique is used to predict the amplitude of the harmonic forcing that is necessary to excite a specific nonlinear normal mode. A cantilever beam with a nonlinear spring at its tip serves to illustrate the developments. Furthermore, the practical implications of isolated resonance curves are also discussed by computing the beam response to sine sweepmore » excitations of increasing amplitudes.« less

The interplay of representations and patterns of classroom discourse in science teaching sequences

NASA Astrophysics Data System (ADS)

Tang, Kok-Sing

2016-09-01

The purpose of this study is to examines the relationship between the communicative approach of classroom talk and the modes of representations used by science teachers. Based on video data from two physics classrooms in Singapore, a recurring pattern in the relationship was observed as the teaching sequence of a lesson unfolded. It was found that as the mode of representation shifted from enactive (action based) to iconic (image based) to symbolic (language based), there was a concurrent and coordinated shift in the classroom communicative approach from interactive-dialogic to interactive-authoritative to non-interactive-authoritative. Specifically, the shift from enactive to iconic to symbolic representations occurred mainly within the interactive-dialogic approach while the shift towards the interactive-authoritative and non-interactive-authoritative approaches occurred when symbolic modes of representation were used. This concurrent and coordinated shift has implications on how we conceive the use of representations in conjunction with the co-occurring classroom discourse, both theoretically and pedagogically.

Determination of stress intensity factors for interface cracks under mixed-mode loading

NASA Technical Reports Server (NTRS)

Naik, Rajiv A.; Crews, John H., Jr.

1992-01-01

A simple technique was developed using conventional finite element analysis to determine stress intensity factors, K1 and K2, for interface cracks under mixed-mode loading. This technique involves the calculation of crack tip stresses using non-singular finite elements. These stresses are then combined and used in a linear regression procedure to calculate K1 and K2. The technique was demonstrated by calculating three different bimaterial combinations. For the normal loading case, the K's were within 2.6 percent of an exact solution. The normalized K's under shear loading were shown to be related to the normalized K's under normal loading. Based on these relations, a simple equation was derived for calculating K1 and K2 for mixed-mode loading from knowledge of the K's under normal loading. The equation was verified by computing the K's for a mixed-mode case with equal and normal shear loading. The correlation between exact and finite element solutions is within 3.7 percent. This study provides a simple procedure to compute K2/K1 ratio which has been used to characterize the stress state at the crack tip for various combinations of materials and loadings. Tests conducted over a range of K2/K1 ratios could be used to fully characterize interface fracture toughness.

Automated method for relating regional pulmonary structure and function: integration of dynamic multislice CT and thin-slice high-resolution CT

NASA Astrophysics Data System (ADS)

Tajik, Jehangir K.; Kugelmass, Steven D.; Hoffman, Eric A.

1993-07-01

We have developed a method utilizing x-ray CT for relating pulmonary perfusion to global and regional anatomy, allowing for detailed study of structure to function relationships. A thick slice, high temporal resolution mode is used to follow a bolus contrast agent for blood flow evaluation and is fused with a high spatial resolution, thin slice mode to obtain structure- function detail. To aid analysis of blood flow, we have developed a software module, for our image analysis package (VIDA), to produce the combined structure-function image. Color coded images representing blood flow, mean transit time, regional tissue content, regional blood volume, regional air content, etc. are generated and imbedded in the high resolution volume image. A text file containing these values along with a voxel's 3-D coordinates is also generated. User input can be minimized to identifying the location of the pulmonary artery from which the input function to a blood flow model is derived. Any flow model utilizing one input and one output function can be easily added to a user selectable list. We present examples from our physiologic based research findings to demonstrate the strengths of combining dynamic CT and HRCT relative to other scanning modalities to uniquely characterize pulmonary normal and pathophysiology.

Algorithms for Efficient Computation of Transfer Functions for Large Order Flexible Systems

NASA Technical Reports Server (NTRS)

Maghami, Peiman G.; Giesy, Daniel P.

1998-01-01

An efficient and robust computational scheme is given for the calculation of the frequency response function of a large order, flexible system implemented with a linear, time invariant control system. Advantage is taken of the highly structured sparsity of the system matrix of the plant based on a model of the structure using normal mode coordinates. The computational time per frequency point of the new computational scheme is a linear function of system size, a significant improvement over traditional, still-matrix techniques whose computational times per frequency point range from quadratic to cubic functions of system size. This permits the practical frequency domain analysis of systems of much larger order than by traditional, full-matrix techniques. Formulations are given for both open- and closed-loop systems. Numerical examples are presented showing the advantages of the present formulation over traditional approaches, both in speed and in accuracy. Using a model with 703 structural modes, the present method was up to two orders of magnitude faster than a traditional method. The present method generally showed good to excellent accuracy throughout the range of test frequencies, while traditional methods gave adequate accuracy for lower frequencies, but generally deteriorated in performance at higher frequencies with worst case errors being many orders of magnitude times the correct values.

Spectroscopic and Computational Studies of (µ-Oxo)(µ-1,2-peroxo)diiron(III) Complexes of Relevance to Nonheme Diiron Oxygenase Intermediates

PubMed Central

Fiedler, Adam T.; Shan, Xiaopeng; Mehn, Mark P.; Kaizer, József; Torelli, Stéphane; Frisch, Jonathan R.; Kodera, Masahito; Que, Lawrence

2009-01-01

With the goal of gaining insight into the structures of peroxo intermediates observed for oxygen activating nonheme diiron enzymes, a series of metastable synthetic diiron(III)-peroxo complexes with [FeIII2(µ-O)(µ-1,2-O2)] cores has been characterized by X-ray absorption and resonance Raman spectroscopy. EXAFS analysis shows that this basic core structure gives rise to an Fe-Fe distance of ~3.15 Å; the distance is decreased by 0.1 Å upon introduction of an additional carboxylate bridge. In corresponding resonance Raman studies, vibrations arising from both the Fe-O-Fe and the Fe-O-O-Fe units can be observed. A change in the Fe-Fe distance affects the ν(O-O) mode, as well as the νsym(Fe-O-Fe) and the νasym(Fe-O-Fe) modes. Indeed a linear correlation can be discerned between the ν(O-O) frequency of a complex and its Fe-Fe distance among the subset of complexes with [FeIII2(µ-OR)(µ-1,2-O2)] cores (R = H, alkyl, aryl, or no substituent). These experimental studies are complemented by a normal coordinate analysis and DFT calculations. PMID:18811130

Experimental and theoretical quantum chemical investigations of 8-hydroxy-5-nitroquinoline.

PubMed

Arjunan, V; Balamourougane, P S; Kalaivani, M; Raj, Arushma; Mohan, S

2012-10-01

The FT-IR and FT-Raman spectra of 8-hydroxy-5-nitroquinoline have been recorded in the regions 4000-400 and 4000-100 cm(-1), respectively. The spectra were interpreted in terms of fundamentals modes, combination and overtone bands. The normal coordinate analysis was carried out to confirm the precision of the assignments. The structure of the compound was optimised and the structural characteristics were determined by density functional theory (DFT) using B3LYP method with 6-31G(**), 6-311++G(**) and cc-pVDZ basis sets. The vibrational frequencies were calculated in all these methods and were compared with the experimental frequencies which yield good agreement between observed and calculated frequencies. The infrared and Raman spectra were also predicted from the calculated intensities. (1)H and (13)C NMR spectra were recorded and (1)H and (13)C nuclear magnetic resonance chemical shifts of the molecule were calculated using the gauge independent atomic orbital (GIAO) method. UV-Visible spectrum of the compound was recorded and the electronic properties HOMO and LUMO energies were measured by time-dependent TD-DFT approach. The influences of the nitro and hydroxy groups on the skeletal modes and on the proton chemical shifts have been investigated. Copyright © 2012 Elsevier B.V. All rights reserved.

Large-Eddy Simulation Analysis of Unsteady Separation Over a Pitching Airfoil at High Reynolds Number

DTIC Science & Technology

2013-12-24

channel flow using explicit filtering and dynamic mixed models, Physics of Fluids, (08 2012): 0. doi : 10.1063/1.4745007 Satbir Singh, Donghyun You...08 2013): 0. doi : 10.1016/j.ijheatfluidflow.2013.02.008 TOTAL: 2 Received Paper TOTAL: Number of Papers published in non peer-reviewed journals...coordinate xi Cartesian coordinates y Wall-normal coordinate z Cross-stream coordinate Greek Symbols α Angle of attack δ Dirac delta function; boundary

Research on Synchronous Coordination Development of Tourism-Economy-Environment System in Qinghai Section of Silk Road

NASA Astrophysics Data System (ADS)

Xue, Huaju

2018-01-01

Using coupling theory in physics, the paper analyzed the relationship of coordinated development of tourism-economy-environment system (abbr. TEES) in Qinghai. Results showed the comprehensive evaluation of Qinghai TEES has been improved greatly from 2000 to 2014. However, coupling degree has still been in the running-in stage and coordination degree only arrives at the primary coordination level, the development of economy and tourism has exceeded the threshold of ecological environment after 2008, and the ecological environment has become the bottleneck restricting the further improvement of coupling coordination. In the future, Qinghai must change its mode of development and focus on industrial upgrading and transformation so as to promote the harmonious and sustainable development of TEES in the Silk Road.

Effects of structure distortion on optical phonon properties of crystalline beta-BaTeMo{sub 2}O{sub 9}—A novel nonlinear optical material: Infrared and Raman spectra as well as first-principles calculations

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

Zhou, S. T.; Huang, Y.; Qiu, W. Y.

2013-12-21

The infrared dielectric property of monoclinic BaTeMo{sub 2}O{sub 9} single crystals is studied by polarized IR reflectance spectra from 20 to 1800 cm{sup −1}. Based on the modified Lorentz model, the frequencies, strengths, and dampings of TO modes as well as the orientations of the dipole momenta are determined, agreeing well with Raman spectra and results from First-principles calculation. The observed modes are visually assigned to the specific atoms' motions in the primitive cell based on the theory calculations. A large shift of the internal modes of the anion groups relative to free anion co-ordination polyhedra is observed, which can bemore » used to indicate the distortions of co-ordination polyhedra related to the nonlinear optical properties. Further, the experimental results of the strengths of the oscillators support the elimination and splitting of degenerate modes in free regular polyhedrons. These results offer a way to evaluate the nonlinear optical properties by use of traditional IR reflectivity spectra.« less

Sparsity of the normal matrix in the refinement of macromolecules at atomic and subatomic resolution.

PubMed

Jelsch, C

2001-09-01

The normal matrix in the least-squares refinement of macromolecules is very sparse when the resolution reaches atomic and subatomic levels. The elements of the normal matrix, related to coordinates, thermal motion and charge-density parameters, have a global tendency to decrease rapidly with the interatomic distance between the atoms concerned. For instance, in the case of the protein crambin at 0.54 A resolution, the elements are reduced by two orders of magnitude for distances above 1.5 A. The neglect a priori of most of the normal-matrix elements according to a distance criterion represents an approximation in the refinement of macromolecules, which is particularly valid at very high resolution. The analytical expressions of the normal-matrix elements, which have been derived for the coordinates and the thermal parameters, show that the degree of matrix sparsity increases with the diffraction resolution and the size of the asymmetric unit.

Relativistic stellar stability: Preferred-frame effects

NASA Technical Reports Server (NTRS)

Ni, W.

1973-01-01

Possible preferred-frame effects on stellar stability were examined and no new instabilities were found. In particular, it is shown that: (1) Although terms linear in the preferred-frame velocity w (time-odd terms, analogous to viscosity and energy generation) change the shapes of the normal modes, their symmetry properties prevent them from changing the characteristic frequencies. Thus, no new vibrational or secular instabilities can occur. (2) Terms quadratic in w do not change either the shapes of the normal modes or the characteristic frequencies for radial pulsations. Thus, they have no influence on radial stability. (3) Terms quadratic in w do change both the normal modes and the characteristic frequencies of nonradial pulsations; but in the limit of a neutral mode these changes vanish. Hence, there is no modification of the criterion for convective stability, i.e., the standard Schwarzschild criterion remains valid.

Guidance, navigation, and control subsystem for the EOS-AM spacecraft

NASA Technical Reports Server (NTRS)

Linder, David M.; Tolek, Joseph T.; Lombardo, John

1992-01-01

This paper presents the preliminary design of the Guidance, Navigation, and Control (GN&C) subsystem for the EOS-AM spacecraft and specifically focuses on the GN&C Normal Mode design. First, a brief description of the EOS-AM science mission, instruments, and system-level spacecraft design is provided. Next, an overview of the GN&C subsystem functional and performance requirements, hardware, and operating modes is presented. Then, the GN&C Normal Mode attitude determination, attitude control, and navigation systems are detailed. Finally, descriptions of the spacecraft's overall jitter performance and Safe Mode are provided.

Stability of strongly nonlinear normal modes

NASA Astrophysics Data System (ADS)

Recktenwald, Geoffrey; Rand, Richard

2007-10-01

It is shown that a transformation of time can allow the periodic solution of a strongly nonlinear oscillator to be written as a simple cosine function. This enables the stability of strongly nonlinear normal modes in multidegree of freedom systems to be investigated by standard procedures such as harmonic balance.

Angular motion equations for a satellite with hinged flexible solar panel

NASA Astrophysics Data System (ADS)

Ovchinnikov, M. Yu.; Tkachev, S. S.; Roldugin, D. S.; Nuralieva, A. B.; Mashtakov, Y. V.

2016-11-01

Non-linear mathematical model for the satellite with hinged flexible solar panel is presented. Normal modes of flexible elements are used for motion description. Motion equations are derived using virtual work principle. A comparison of normal modes calculation between finite element method and developed model is presented.

Calculations of lattice vibrational mode lifetimes using Jazz: a Python wrapper for LAMMPS

NASA Astrophysics Data System (ADS)

Gao, Y.; Wang, H.; Daw, M. S.

2015-06-01

Jazz is a new python wrapper for LAMMPS [1], implemented to calculate the lifetimes of vibrational normal modes based on forces as calculated for any interatomic potential available in that package. The anharmonic character of the normal modes is analyzed via the Monte Carlo-based moments approximation as is described in Gao and Daw [2]. It is distributed as open-source software and can be downloaded from the website http://jazz.sourceforge.net/.

03pd0676

NASA Image and Video Library

2003-03-07

File name :DSC_0749.JPG File size :1.1MB(1174690Bytes) Date taken :2003/03/07 13:51:29 Image size :2000 x 1312 Resolution :300 x 300 dpi Number of bits :8bit/channel Protection attribute :Off Hide Attribute :Off Camera ID :N/A Camera :NIKON D1H Quality mode :FINE Metering mode :Matrix Exposure mode :Shutter priority Speed light :No Focal length :20 mm Shutter speed :1/500second Aperture :F11.0 Exposure compensation :0 EV White Balance :Auto Lens :20 mm F 2.8 Flash sync mode :N/A Exposure difference :0.0 EV Flexible program :No Sensitivity :ISO200 Sharpening :Normal Image Type :Color Color Mode :Mode II(Adobe RGB) Hue adjustment :3 Saturation Control :N/A Tone compensation :Normal Latitude(GPS) :N/A Longitude(GPS) :N/A Altitude(GPS) :N/A

Virtual interface substructure synthesis method for normal mode analysis of super-large molecular complexes at atomic resolution.

PubMed

Chen, Xuehui; Sun, Yunxiang; An, Xiongbo; Ming, Dengming

2011-10-14

Normal mode analysis of large biomolecular complexes at atomic resolution remains challenging in computational structure biology due to the requirement of large amount of memory space and central processing unit time. In this paper, we present a method called virtual interface substructure synthesis method or VISSM to calculate approximate normal modes of large biomolecular complexes at atomic resolution. VISSM introduces the subunit interfaces as independent substructures that join contacting molecules so as to keep the integrity of the system. Compared with other approximate methods, VISSM delivers atomic modes with no need of a coarse-graining-then-projection procedure. The method was examined for 54 protein-complexes with the conventional all-atom normal mode analysis using CHARMM simulation program and the overlap of the first 100 low-frequency modes is greater than 0.7 for 49 complexes, indicating its accuracy and reliability. We then applied VISSM to the satellite panicum mosaic virus (SPMV, 78,300 atoms) and to F-actin filament structures of up to 39-mer, 228,813 atoms and found that VISSM calculations capture functionally important conformational changes accessible to these structures at atomic resolution. Our results support the idea that the dynamics of a large biomolecular complex might be understood based on the motions of its component subunits and the way in which subunits bind one another. © 2011 American Institute of Physics

Ipsilateral wrist-ankle movements in the sagittal plane encoded in extrinsic reference frame.

PubMed

Muraoka, Tetsuro; Ishida, Yuki; Obu, Takashi; Crawshaw, Larry; Kanosue, Kazuyuki

2013-04-01

When performing oscillatory movements of two joints in the sagittal plane, there is a directional constraint for performing such movements. Previous studies could not distinguish whether the directional constraint reflected movement direction encoded in the extrinsic (outside the body) reference frame or in the intrinsic (the participants' torso/head) reference frame since participants performed coordinated movements in a sitting position where the torso/head was stationary relative to the external world. In order to discern the reference frame in the present study, participants performed paced oscillatory movements of the ipsilateral wrist and ankle in the sagittal plane in a standing position so that the torso/head moved relative to the external world. The coordinated movements were performed in one of two modes of coordination, moving the hand upward concomitant with either ankle plantarflexion or ankle dorsiflexion. The same directional mode relative to extrinsic space was more stable and accurate as compared with the opposite directional mode. When forearm position was changed from the pronated position to the supinated position, similar results were obtained, indicating that the results were independent of a particular coupling of muscles. These findings suggest that the directional constraint on ipsilateral joints movements in the sagittal plane reflects movement direction encoded in the extrinsic reference frame. Copyright © 2013 Elsevier Ireland Ltd and the Japan Neuroscience Society. All rights reserved.

Design and Principles Enabling the Space Reference FOM

NASA Technical Reports Server (NTRS)

Moeller, Bjoern; Dexter, Dan; Madden, Michael; Crues, Edwin Z.; Garro, Alfredo; Skuratovskiy, Anton

2017-01-01

A first complete draft of the Simulation Interoperability Standards Organization (SISO) Space Reference Federation Object Model (FOM) has now been produced. This paper provides some insights into its capabilities and discusses the opportunity for reuse in other domains. The focus of this first version of the standard is execution control, time management and coordinate systems, well-known reference frames, as well as some basic support for physical entities. The biggest part of the execution control is the coordinated start-up process. This process contains a number of steps, including checking of required federates, handling of early versus late joiners, sharing of federation wide configuration data and multi-phase initialization. An additional part of Execution Control is the coordinated and synchronized transition between Run mode, Freeze mode and Shutdown. For time management, several time lines are defined, including real-time, scenario time, High Level Architecture (HLA) logical time and physical time. A strategy for mixing simulations that use different time steps is introduced, as well as an approach for finding common boundaries for fully synchronized freeze. For describing spatial information, a mechanism with a set of reference frames is specified. Each reference frame has a position and orientation related to a parent reference frame. This makes it possible for federates to perform calculations in reference frames that are convenient to them. An operation on the Moon can be performed using lunar coordinates whereas an operation on Earth can be performed using Earth coordinates. At the same time, coordinates in one reference frame have an unambiguous relationship to a coordinate in another reference frame. While the Space Reference FOM is originally being developed for Space operations, the authors believe that many parts of it can be reused for any simulation that has a focus on physical processes with one or more coordinate systems, and require high fidelity and repeatability.

Interaction of cis- and trans-RuCl2(DMSO)4 with the nucleotides GpA, d(GpA), ApG, d(ApG) and d(CCTGGTCC): high-field NMR characterization of the reaction products.

PubMed

Anagnostopoulou, A; Moldrheim, E; Katsaros, N; Sletten, E

1999-04-01

Both cis- and trans-RuCl2(DMSO)4 (cis-Ru and trans-Ru) react with ApG, GpA, d(ApG) and d(GpA) to yield products with bifunctional metal coordination of the bases. For each dinucleotide one major product and several minor species are formed. This is in contrast to previous results on analogous reactions between trans-Ru and d(GpG) where a substantial amount of an intermediate species was found. The rates of reaction between dinucleotides and cis-Ru are approximately 20-fold slower than for trans-Ru. The compounds formed with the two isomers exhibit identical proton NMR spectra, suggesting the same coordination mode for ruthenium in the final product. The two purine bases are coordinated to ruthenium through N7 in a head-to-head conformation with the glycosidic angles being in the anti range. Coupling constants indicate a relatively pure 3'-endo conformation for the 5'-sugar and mainly 2'-endo for the 3'-sugar. The similar bifunctional binding mode of cis- and trans-Ru(II) with dinucleotides as evident from the NMR spectra are in contrast to the different mode of interaction suggested earlier for cis- and trans-Ru complexes with DNA. trans-Ru interacts with the deoxyoctanucleotide d(CCTGGTCC), giving two main products during the first 2 h of incubation time. Four H8 guanine resonances are shifted downfield, characteristic of N7 metal coordination. The products are not analyzed in detail, but it is suggested that the structures may be described as two chiral G(N7/N7) chelates.

Synthesis of CuO by Cu-CPPs with the determination of Cu(II) coordination modes from a novel complex of [Cu(terpyOH){sub 2}]·(HBTC)·2H{sub 2}O

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

Wang, Yu, E-mail: wangyu1012@hit.edu.cn; Chen, Gang, E-mail: gchen@hit.edu.cn; Han, Li

2013-10-15

In this study, we investigated the synthesis of CuO microrods by simple calcination of copper-based coordination polymer particles (Cu-CPPs) at high temperature in air. The photocatalytic activity of the CuO microrods was tested by the decomposition of aqueous solution of RhB, which was completely decomposed by irradiation with light. To analyze the relationship of metal ions and ligands in the Cu-CPPs, the single crystal of [Cu(terpyOH){sub 2}]∙(HBTC)∙2H{sub 2}O (1) (terpyOH=4′-hydroxy-2,2′:6′,2″-terpyridine, BTC=1,3,5-benzene tricarboxylate) was first prepared and characterized by X-ray single crystal structural analysis. A variety of hydrogen bonds constructing the 3D complex structure in [Cu(terpyOH){sub 2}]∙(HBTC)∙2H{sub 2}O (1) were observed.more » - Graphical abstract: Demonstrating a general method to synthesize CuO microrods via simple calcination of Cu-CPPs and Cu(II) coordination modes from a novel complex of [Cu(terpyOH){sub 2}]∙(HBTC)·2H{sub 2}O constructed by hydrogen bonding. Display Omitted - Highlights: • The formation of microrods CuO from thermal treatment of Cu-CPPs through an “escape-by-crafty-scheme” strategy has been studied. • Determination of Cu(II) coordination modes in Cu-CPPs from a novel complex of [Cu(terpyOH){sub 2}]∙(HBTC) 2H{sub 2}O. • Invested the behave of hydrogen bonding to construct the 3D complex structure. • Commendable photodegradation performance was observed.« less

Coordination strategies of crew management

NASA Technical Reports Server (NTRS)

Conley, Sharon; Cano, Yvonne; Bryant, Don

1991-01-01

An exploratory study that describes and contrasts two three-person flight crews performing in a B-727 simulator is presented. This study specifically attempts to delineate crew communication patterns accounting for measured differences in performance across routine and nonroutine flight patterns. The communication patterns in the two crews evaluated indicated different modes of coordination, i.e., standardization in the less effective crew and planning/mutual adjustment in the more effective crew.

A coordinated MIMO control design for a power plant using improved sliding mode controller.

PubMed

Ataei, Mohammad; Hooshmand, Rahmat-Allah; Samani, Siavash Golmohammadi

2014-03-01

For the participation of the steam power plants in regulating the network frequency, boilers and turbines should be co-ordinately controlled in addition to the base load productions. Lack of coordinated control over boiler-turbine may lead to instability; oscillation in producing power and boiler parameters; reduction in the reliability of the unit; and inflicting thermodynamic tension on devices. This paper proposes a boiler-turbine coordinated multivariable control system based on improved sliding mode controller (ISMC). The system controls two main boiler-turbine parameters i.e., the turbine revolution and superheated steam pressure of the boiler output. For this purpose, a comprehensive model of the system including complete and exact description of the subsystems is extracted. The parameters of this model are determined according to our case study that is the 320MW unit of Islam-Abad power plant in Isfahan/Iran. The ISMC method is simulated on the power plant and its performance is compared with the related real PI (proportional-integral) controllers which have been used in this unit. The simulation results show the capability of the proposed controller system in controlling local network frequency and superheated steam pressure in the presence of load variations and disturbances of boiler. © 2013 ISA. Published by Elsevier Ltd. All rights reserved.

Lipid Profiles of Canine Invasive Transitional Cell Carcinoma of the Urinary Bladder and Adjacent Normal Tissue by Desorption Electrospray Ionization Imaging Mass Spectrometry

PubMed Central

Dill, Allison L.; Ifa, Demian R.; Manicke, Nicholas E.; Costa, Anthony B.; Ramos-Vara, José A.; Knapp, Deborah W.; Cooks, R. Graham

2009-01-01

Desorption electrospray ionization (DESI) mass spectrometry (MS) was used in an imaging mode to interrogate the lipid profiles of thin tissue sections of canine spontaneous invasive transitional cell carcinoma (TCC) of the urinary bladder (a model of human invasive bladder cancer) as well as adjacent normal tissue from four different dogs. The glycerophospholipids and sphingolipids that appear as intense signals in both the negative ion and positive ion modes were identified by tandem mass spectrometry (MS/MS) product ion scans using collision-induced dissociation. Differences in the relative distributions of the lipid species were present between the tumor and adjacent normal tissue in both the negative and positive ion modes. DESI-MS images showing the spatial distributions of particular glycerophospholipids, sphinoglipids and free fatty acids in both the negative and positive ion modes were compared to serial tissue sections that were stained with hematoxylin and eosin (H&E). Increased absolute and relative intensities for at least five different glycerophospholipids and three free fatty acids in the negative ion mode and at least four different lipid species in the positive ion mode were seen in the tumor region of the samples in all four dogs. In addition, one sphingolipid species exhibited increased signal intensity in the positive ion mode in normal tissue relative to the diseased tissue. Principal component analysis (PCA) was also used to generate unsupervised statistical images from the negative ion mode data and these images are in excellent agreement with the DESI images obtained from the selected ions and also the H&E stained tissue PMID:19810710

Coordinates of features on the Galilean satellites

NASA Technical Reports Server (NTRS)

Davies, M. E.; Katayama, F. Y.

1980-01-01

The coordinate systems of each of the Galilean satellites are defined and coordinates of features seen in the Voyager pictures of these satellites are presented. The control nets of the satellites were computed by means of single block analytical triangulations. The normal equations were solved by the conjugate iterative method which is convenient and which converges rapidly as the initial estimates of the parameters are very good.

How Does Mg2+ Modulate the RNA Folding Mechanism: A Case Study of the G:C W:W Trans Basepair.

PubMed

Halder, Antarip; Roy, Rohit; Bhattacharyya, Dhananjay; Mitra, Abhijit

2017-07-25

Reverse Watson-Crick G:C basepairs (G:C W:W Trans) occur frequently in different functional RNAs. This is one of the few basepairs whose gas-phase-optimized isolated geometry is inconsistent with the corresponding experimental geometry. Several earlier studies indicate that through post-transcriptional modification, direct protonation, or coordination with Mg 2+ , accumulation of positive charge near N7 of guanine can stabilize the experimental geometry. Interestingly, recent studies reveal significant variation in the position of putatively bound Mg 2+ . This, in conjunction with recently raised doubts regarding some of the Mg 2+ assignments near the imino nitrogen of guanine, is suggestive of the existence of multiple Mg 2+ binding modes for this basepair. Our detailed investigation of Mg 2+ -bound G:C W:W Trans pairs occurring in high-resolution RNA crystal structures shows that they are found in 14 different contexts, eight of which display Mg 2+ binding at the Hoogsteen edge of guanine. Further examination of occurrences in these eight contexts led to the characterization of three different Mg 2+ binding modes: 1) direct binding via N7 coordination, 2) direct binding via O6 coordination, and 3) binding via hydrogen-bonding interaction with the first-shell water molecules. In the crystal structures, the latter two modes are associated with a buckled and propeller-twisted geometry of the basepair. Interestingly, respective optimized geometries of these different Mg 2+ binding modes (optimized using six different DFT functionals) are consistent with their corresponding experimental geometries. Subsequent interaction energy calculations at the MP2 level, and decomposition of its components, suggest that for G:C W:W Trans , Mg 2+ binding can fine tune the basepair geometries without compromising with their stability. Our results, therefore, underline the importance of the mode of binding of Mg 2+ ions in shaping RNA structure, folding and function. Copyright © 2017. Published by Elsevier Inc.

Relationships between nonlinear normal modes and response to random inputs

NASA Astrophysics Data System (ADS)

Schoneman, Joseph D.; Allen, Matthew S.; Kuether, Robert J.

2017-02-01

The ability to model nonlinear structures subject to random excitation is of key importance in designing hypersonic aircraft and other advanced aerospace vehicles. When a structure is linear, superposition can be used to construct its response to a known spectrum in terms of its linear modes. Superposition does not hold for a nonlinear system, but several works have shown that a system's dynamics can still be understood qualitatively in terms of its nonlinear normal modes (NNMs). This work investigates the connection between a structure's undamped nonlinear normal modes and the spectrum of its response to high amplitude random forcing. Two examples are investigated: a spring-mass system and a clamped-clamped beam modeled within a geometrically nonlinear finite element package. In both cases, an intimate connection is observed between the smeared peaks in the response spectrum and the frequency-energy dependence of the nonlinear normal modes. In order to understand the role of coupling between the underlying linear modes, reduced order models with and without modal coupling terms are used to separate the effect of each NNM's backbone from the nonlinear couplings that give rise to internal resonances. In the cases shown here, uncoupled, single-degree-of-freedom nonlinear models are found to predict major features in the response with reasonable accuracy; a highly inexpensive approximation such as this could be useful in design and optimization studies. More importantly, the results show that a reduced order model can be expected to give accurate results only if it is also capable of accurately predicting the frequency-energy dependence of the nonlinear modes that are excited.

Quasi-normal modes of extremal BTZ black holes in TMG

NASA Astrophysics Data System (ADS)

Afshar, Hamid R.; Alishahiha, Mohsen; Mosaffa, Amir E.

2010-08-01

We study the spectrum of tensor perturbations on extremal BTZ black holes in topologically massive gravity for arbitrary values of the coefficient of the Chern-Simons term, μ. Imposing proper boundary conditions at the boundary of the space and at the horizon, we find that the spectrum contains quasi-normal modes.

Mode detuning in systems of weakly coupled oscillators

NASA Astrophysics Data System (ADS)

Spencer, Ross L.; Robertson, Richard D.

2001-11-01

A system of weakly magnetically coupled oscillating blades is studied experimentally, computationally, and theoretically. It is found that when the uncoupled natural frequencies of the blades are nearly equal, the normal modes produced by the coupling are almost impossible to find experimentally if the random variation level in the system parameters is on the order of (or larger than) the relative differences between mode frequencies. But if the uncoupled natural frequencies are made to vary (detuned) in a smooth way such that the total relative spread in natural frequency exceeds the random variations, normal modes are rather easy to find. And if the detuned uncoupled frequencies of the system are parabolically distributed, the modes are found to be shaped like Hermite functions.

The salience network causally influences default mode network activity during moral reasoning

PubMed Central

Wilson, Stephen M.; D’Esposito, Mark; Kayser, Andrew S.; Grossman, Scott N.; Poorzand, Pardis; Seeley, William W.; Miller, Bruce L.; Rankin, Katherine P.

2013-01-01

Large-scale brain networks are integral to the coordination of human behaviour, and their anatomy provides insights into the clinical presentation and progression of neurodegenerative illnesses such as Alzheimer’s disease, which targets the default mode network, and behavioural variant frontotemporal dementia, which targets a more anterior salience network. Although the default mode network is recruited when healthy subjects deliberate about ‘personal’ moral dilemmas, patients with Alzheimer’s disease give normal responses to these dilemmas whereas patients with behavioural variant frontotemporal dementia give abnormal responses to these dilemmas. We hypothesized that this apparent discrepancy between activation- and patient-based studies of moral reasoning might reflect a modulatory role for the salience network in regulating default mode network activation. Using functional magnetic resonance imaging to characterize network activity of patients with behavioural variant frontotemporal dementia and healthy control subjects, we present four converging lines of evidence supporting a causal influence from the salience network to the default mode network during moral reasoning. First, as previously reported, the default mode network is recruited when healthy subjects deliberate about ‘personal’ moral dilemmas, but patients with behavioural variant frontotemporal dementia producing atrophy in the salience network give abnormally utilitarian responses to these dilemmas. Second, patients with behavioural variant frontotemporal dementia have reduced recruitment of the default mode network compared with healthy control subjects when deliberating about these dilemmas. Third, a Granger causality analysis of functional neuroimaging data from healthy control subjects demonstrates directed functional connectivity from nodes of the salience network to nodes of the default mode network during moral reasoning. Fourth, this Granger causal influence is diminished in patients with behavioural variant frontotemporal dementia. These findings are consistent with a broader model in which the salience network modulates the activity of other large-scale networks, and suggest a revision to a previously proposed ‘dual-process’ account of moral reasoning. These findings also characterize network interactions underlying abnormal moral reasoning in frontotemporal dementia, which may serve as a model for the aberrant judgement and interpersonal behaviour observed in this disease and in other disorders of social function. More broadly, these findings link recent work on the dynamic interrelationships between large-scale brain networks to observable impairments in dementia syndromes, which may shed light on how diseases that target one network also alter the function of interrelated networks. PMID:23576128

Shear-coupled grain-boundary migration dependence on normal strain/stress

NASA Astrophysics Data System (ADS)

Combe, N.; Mompiou, F.; Legros, M.

2017-08-01

In specific conditions, grain-boundary (GB) migration occurs in polycrystalline materials as an alternative vector of plasticity compared to the usual dislocation activity. The shear-coupled GB migration, the expected most efficient GB based mechanism, couples the GB motion to an applied shear stress. Stresses on GB in polycrystalline materials seldom have, however, a unique pure shear component. This work investigates the influence of a normal strain on the shear coupled migration of a Σ 13 (320 )[001 ] GB in a copper bicrystal using atomistic simulations. We show that the yield shear stress inducing the GB migration strongly depends on the applied normal stress. Beyond, the application of a normal stress on this GB qualitatively modifies the GB migration: while the Σ 13 (320 )[001 ] GB shear couples following the 〈110 〉 migration mode without normal stress, we report the observation of the 〈010 〉 mode under a sufficiently high tensile normal stress. Using the nudge elastic band method, we uncover the atomistic mechanism of this 〈010 〉 migration mode and energetically characterize it.

Impacts of the horizontal and vertical grids on the numerical solutions of the dynamical equations - Part 1: Nonhydrostatic inertia-gravity modes

NASA Astrophysics Data System (ADS)

Konor, Celal S.; Randall, David A.

2018-05-01

We have used a normal-mode analysis to investigate the impacts of the horizontal and vertical discretizations on the numerical solutions of the nonhydrostatic anelastic inertia-gravity modes on a midlatitude f plane. The dispersion equations are derived from the linearized anelastic equations that are discretized on the Z, C, D, CD, (DC), A, E and B horizontal grids, and on the L and CP vertical grids. The effects of both horizontal grid spacing and vertical wavenumber are analyzed, and the role of nonhydrostatic effects is discussed. We also compare the results of the normal-mode analyses with numerical solutions obtained by running linearized numerical models based on the various horizontal grids. The sources and behaviors of the computational modes in the numerical simulations are also examined.Our normal-mode analyses with the Z, C, D, A, E and B grids generally confirm the conclusions of previous shallow-water studies for the cyclone-resolving scales (with low horizontal wavenumbers). We conclude that, aided by nonhydrostatic effects, the Z and C grids become overall more accurate for cloud-resolving resolutions (with high horizontal wavenumbers) than for the cyclone-resolving scales.A companion paper, Part 2, discusses the impacts of the discretization on the Rossby modes on a midlatitude β plane.

Probabilistic atlases of default mode, executive control and salience network white matter tracts: an fMRI-guided diffusion tensor imaging and tractography study

PubMed Central

Figley, Teresa D.; Bhullar, Navdeep; Courtney, Susan M.; Figley, Chase R.

2015-01-01

Diffusion tensor imaging (DTI) is a powerful MRI technique that can be used to estimate both the microstructural integrity and the trajectories of white matter pathways throughout the central nervous system. This fiber tracking (aka, “tractography”) approach is often carried out using anatomically-defined seed points to identify white matter tracts that pass through one or more structures, but can also be performed using functionally-defined regions of interest (ROIs) that have been determined using functional MRI (fMRI) or other methods. In this study, we performed fMRI-guided DTI tractography between all of the previously defined nodes within each of six common resting-state brain networks, including the: dorsal Default Mode Network (dDMN), ventral Default Mode Network (vDMN), left Executive Control Network (lECN), right Executive Control Network (rECN), anterior Salience Network (aSN), and posterior Salience Network (pSN). By normalizing the data from 32 healthy control subjects to a standard template—using high-dimensional, non-linear warping methods—we were able to create probabilistic white matter atlases for each tract in stereotaxic coordinates. By investigating all 198 ROI-to-ROI combinations within the aforementioned resting-state networks (for a total of 6336 independent DTI tractography analyses), the resulting probabilistic atlases represent a comprehensive cohort of functionally-defined white matter regions that can be used in future brain imaging studies to: (1) ascribe DTI or other white matter changes to particular functional brain networks, and (2) compliment resting state fMRI or other functional connectivity analyses. PMID:26578930

Image processing improvement for optical observations of space debris with the TAROT telescopes

NASA Astrophysics Data System (ADS)

Thiebaut, C.; Theron, S.; Richard, P.; Blanchet, G.; Klotz, A.; Boër, M.

2016-07-01

CNES is involved in the Inter-Agency Space Debris Coordination Committee (IADC) and is observing space debris with two robotic ground based fully automated telescopes called TAROT and operated by the CNRS. An image processing algorithm devoted to debris detection in geostationary orbit is implemented in the standard pipeline. Nevertheless, this algorithm is unable to deal with debris tracking mode images, this mode being the preferred one for debris detectability. We present an algorithm improvement for this mode and give results in terms of false detection rate.

Higher order mode couplers for normal conducting DORIS 5-cell cavities

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

Dewersteg, B.; Seesselberg, E.; Zolfaghari, A.

1985-10-01

The beam intensity of the DORIS e -e storage ring is limited to about 100 mA average circulation current as a result of instabilities driven by higher order rf cavity modes. Thus an investigation has been made of the higher order mode impedances of the DORIS rf accelerator cavities. These cavities are the same as the normally conducting inductively coupled 500 MHz 5-cell structures used in PETRA. The results of the investigation were applied for the construction of inductive and capacitive attenuation antennae corresponding to specific mode spectra and mode impedances. The antennae must fit into the existing 35 mmmore » pick up flanges of the cavities and in spite of these size and position limitations they must be efficient in reducing the shunt impedances of the dangerous modes.« less

CELFE: Coupled Eulerian-Lagrangian Finite Element program for high velocity impact. Part 1: Theory and formulation. [hydroelasto-viscoplastic model

NASA Technical Reports Server (NTRS)

Lee, C. H.

1978-01-01

A 3-D finite element program capable of simulating the dynamic behavior in the vicinity of the impact point, together with predicting the dynamic response in the remaining part of the structural component subjected to high velocity impact is discussed. The finite algorithm is formulated in a general moving coordinate system. In the vicinity of the impact point contained by a moving failure front, the relative velocity of the coordinate system will approach the material particle velocity. The dynamic behavior inside the region is described by Eulerian formulation based on a hydroelasto-viscoplastic model. The failure front which can be regarded as the boundary of the impact zone is described by a transition layer. The layer changes the representation from the Eulerian mode to the Lagrangian mode outside the failure front by varying the relative velocity of the coordinate system to zero. The dynamic response in the remaining part of the structure described by the Lagrangian formulation is treated using advanced structural analysis. An interfacing algorithm for coupling CELFE with NASTRAN is constructed to provide computational capabilities for large structures.

Conjugate gradient filtering of instantaneous normal modes, saddles on the energy landscape, and diffusion in liquids.

PubMed

Chowdhary, J; Keyes, T

2002-02-01

Instantaneous normal modes (INM's) are calculated during a conjugate-gradient (CG) descent of the potential energy landscape, starting from an equilibrium configuration of a liquid or crystal. A small number (approximately equal to 4) of CG steps removes all the Im-omega modes in the crystal and leaves the liquid with diffusive Im-omega which accurately represent the self-diffusion constant D. Conjugate gradient filtering appears to be a promising method, applicable to any system, of obtaining diffusive modes and facilitating INM theory of D. The relation of the CG-step dependent INM quantities to the landscape and its saddles is discussed.

Polariton condensation with saturable molecules dressed by vibrational modes

DOE PAGES

Cwik, Justyna A.; Reja, Sahinur; Littlewood, Peter B.; ...

2014-02-01

Here, polaritons, mixed light-matter quasiparticles, undergo a transition to a condensed, macroscopically coherent state at low temperatures or high densities. Recent experiments show that coupling light to organic molecules inside a microcavity allows condensation at room temperature. The molecules act as saturable absorbers with transitions dressed by molecular vibrational modes. Motivated by this, we calculate the phase diagram and spectrum of a modified Tavis-Cummings model, describing vibrationally dressed two-level systems, coupled to a cavity mode. Coupling to vibrational modes can induce re-entrance, i.e. a normal-condensed-normal sequence with decreasing temperature and can drive the transition first-order.

Analysis of Coherent Phonon Signals by Sparsity-promoting Dynamic Mode Decomposition

NASA Astrophysics Data System (ADS)

Murata, Shin; Aihara, Shingo; Tokuda, Satoru; Iwamitsu, Kazunori; Mizoguchi, Kohji; Akai, Ichiro; Okada, Masato

2018-05-01

We propose a method to decompose normal modes in a coherent phonon (CP) signal by sparsity-promoting dynamic mode decomposition. While the CP signals can be modeled as the sum of finite number of damped oscillators, the conventional method such as Fourier transform adopts continuous bases in a frequency domain. Thus, the uncertainty of frequency appears and it is difficult to estimate the initial phase. Moreover, measurement artifacts are imposed on the CP signal and deforms the Fourier spectrum. In contrast, the proposed method can separate the signal from the artifact precisely and can successfully estimate physical properties of the normal modes.

Signature of nonadiabatic coupling in excited-state vibrational modes.

PubMed

Soler, Miguel A; Nelson, Tammie; Roitberg, Adrian E; Tretiak, Sergei; Fernandez-Alberti, Sebastian

2014-11-13

Using analytical excited-state gradients, vibrational normal modes have been calculated at the minimum of the electronic excited-state potential energy surfaces for a set of extended conjugated molecules with different coupling between them. Molecular model systems composed of units of polyphenylene ethynylene (PPE), polyphenylenevinylene (PPV), and naphthacene/pentacene (NP) have been considered. In all cases except the NP model, the influence of the nonadiabatic coupling on the excited-state equilibrium normal modes is revealed as a unique highest frequency adiabatic vibrational mode that overlaps with the coupling vector. This feature is removed by using a locally diabatic representation in which the effect of NA interaction is removed. Comparison of the original adiabatic modes with a set of vibrational modes computed in the locally diabatic representation demonstrates that the effect of nonadiabaticity is confined to only a few modes. This suggests that the nonadiabatic character of a molecular system may be detected spectroscopically by identifying these unique state-specific high frequency vibrational modes.

On the identification of normal modes of oscillation from observations of the solar periphery

NASA Technical Reports Server (NTRS)

Gough, D. O.; Latour, J.

1984-01-01

The decomposition of solar oscillations into their constituent normal modes requires a knowledge of both the spatial and temporal variation of the perturbation to the sun's surface. The task can be especially difficult when only limited spatial information is available. Observations of the limb-darkening function, for example, are probably sensitive to too large a number of modes to permit most of the modes to be identified in a power spectrum of measurements at only a few points on the limb, unless the results are combined with other data. In this paper a procedure is considered by which the contributions from quite small groups of modes to spatially well resolved data obtained at any instant can be extracted from the remaining modes. Combining these results with frequency information then permits the modes to be identified, at least if their frequencies are low enough to ensure that modes of high degree do not contribute substantially to the signal.

Coupled-cluster sum-frequency generation nonlinear susceptibilities of methyl (CH3) and methylene (CH2) groups.

PubMed

Tetsassi Feugmo, Conrard Giresse; Liégeois, Vincent; Champagne, Benoît

2017-11-15

The first vibrational sum frequency generation (SFG) spectra based on molecular properties calculated at the coupled cluster singles and doubles (CCSD) level of approximation have been simulated for interfacial model alkyl chains, providing benchmark data for comparisons with approximate methods, including density functional theory (DFT). The approach proceeds in three steps. In the first two steps, the molecular spectral properties are determined: the vibrational normal modes and frequencies and then the derivatives of the dipole moment and of the polarizability with respect to the normal coordinates. These derivatives are evaluated with a numerical differentiation approach, of which the accuracy was monitored using Romberg's procedure. Then, in the last step, a three-layer model is employed to evaluate the macroscopic second-order nonlinear optical responses and thereby the simulated SFG spectra of the alkyl interface. Results emphasize the following facts: (i) the dipole and polarizability derivatives calculated at the DFT level with the B3LYP exchange-correlation functional can differ, with respect to CCSD, by as much as ±10 to 20% and ±20 to 50% for the CH 3 and CH 2 vibrations, respectively; (ii) these differences are enhanced when considering the SFG intensities as well as their variations as a function of the experimental configuration (ppp versus ssp) and as a function of the tilt and rotation angles, defining the orientation of the alkyl chain at the interface; (iii) these differences originate from both the vibrational normal coordinates and the Cartesian derivatives of the dipole moment and polarizability; (iv) freezing the successive fragments of the alkyl chain strongly modifies the SFG spectrum and enables highlighting the delocalization effects between the terminal CH 3 group and its neighboring CH 2 units; and finally (v) going from the free chain to the free methyl model, and further to C 3v constraints on leads to large variations of two ratios that are frequently used to probe the molecular orientation at the interface, the (r + r)/r + ratio for both antisymmetric and symmetric CH 3 vibrations and the I ppp /I ssp ratio.

Using Acoustic Structure Quantification During B-Mode Sonography for Evaluation of Hashimoto Thyroiditis.

PubMed

Rhee, Sun Jung; Hong, Hyun Sook; Kim, Chul-Hee; Lee, Eun Hye; Cha, Jang Gyu; Jeong, Sun Hye

2015-12-01

This study aimed to evaluate the usefulness of Acoustic Structure Quantification (ASQ; Toshiba Medical Systems Corporation, Nasushiobara, Japan) values in the diagnosis of Hashimoto thyroiditis using B-mode sonography and to identify a cutoff ASQ level that differentiates Hashimoto thyroiditis from normal thyroid tissue. A total of 186 thyroid lobes with Hashimoto thyroiditis and normal thyroid glands underwent sonography with ASQ imaging. The quantitative results were reported in an echo amplitude analysis (Cm(2)) histogram with average, mode, ratio, standard deviation, blue mode, and blue average values. Receiver operating characteristic curve analysis was performed to assess the diagnostic ability of the ASQ values in differentiating Hashimoto thyroiditis from normal thyroid tissue. Intraclass correlation coefficients of the ASQ values were obtained between 2 observers. Of the 186 thyroid lobes, 103 (55%) had Hashimoto thyroiditis, and 83 (45%) were normal. There was a significant difference between the ASQ values of Hashimoto thyroiditis glands and those of normal glands (P < .001). The ASQ values in patients with Hashimoto thyroiditis were significantly greater than those in patients with normal thyroid glands. The areas under the receiver operating characteristic curves for the ratio, blue average, average, blue mode, mode, and standard deviation were: 0.936, 0.902, 0.893, 0.855, 0.846, and 0.842, respectively. The ratio cutoff value of 0.27 offered the best diagnostic performance, with sensitivity of 87.38% and specificity of 95.18%. The intraclass correlation coefficients ranged from 0.86 to 0.94, which indicated substantial agreement between the observers. Acoustic Structure Quantification is a useful and promising sonographic method for diagnosing Hashimoto thyroiditis. Not only could it be a helpful tool for quantifying thyroid echogenicity, but it also would be useful for diagnosis of Hashimoto thyroiditis. © 2015 by the American Institute of Ultrasound in Medicine.

Implementation of secondary fracture prevention services after hip fracture: a qualitative study using extended Normalization Process Theory.

PubMed

Drew, Sarah; Judge, Andrew; May, Carl; Farmer, Andrew; Cooper, Cyrus; Javaid, M Kassim; Gooberman-Hill, Rachael

2015-04-23

National and international guidance emphasizes the need for hospitals to have effective secondary fracture prevention services, to reduce the risk of future fractures in hip fracture patients. Variation exists in how hospitals organize these services, and there remain significant gaps in care. No research has systematically explored reasons for this to understand how to successfully implement these services. The objective of this study was to use extended Normalization Process Theory to understand how secondary fracture prevention services can be successfully implemented. Forty-three semi-structured interviews were conducted with healthcare professionals involved in delivering secondary fracture prevention within 11 hospitals that receive patients with acute hip fracture in one region in England. These included orthogeriatricians, fracture prevention nurses and service managers. Extended Normalization Process Theory was used to inform study design and analysis. Extended Normalization Process Theory specifies four constructs relating to collective action in service implementation: capacity, potential, capability and contribution. The capacity of healthcare professionals to co-operate and co-ordinate their actions was achieved using dedicated fracture prevention co-ordinators to organize important processes of care. However, participants described effective communication with GPs as challenging. Individual potential and commitment to operationalize services was generally high. Shared commitments were promoted through multi-disciplinary team working, facilitated by fracture prevention co-ordinators. Healthcare professionals had capacity to deliver multiple components of services when co-ordinators 'freed up' time. As key agents in its intervention, fracture prevention coordinators were therefore indispensable to effective implementation. Aside from difficulty of co-ordination with primary care, the intervention was highly workable and easily integrated into practice. Nevertheless, implementation was threatened by under-staffed and under-resourced services, lack of capacity to administer scans and poor patient access. To ensure ongoing service delivery, the contributions of healthcare professionals were shaped by planning, in multi-disciplinary team meetings, the use of clinical databases to identify patients and define the composition of clinical work and monitoring to improve clinical practice. Findings identify and describe elements needed to implement secondary fracture prevention services successfully. The study highlights the value of Normalization Process Theory to achieve comprehensive understanding of healthcare professionals' experiences in enacting a complex intervention.

One-dimensional Cu(II) coordination polymers containing C2h-symmetric 1,1':4',1''-terphenyl-3,3'-dicarboxylate linkers.

PubMed

Kim, Hyun Chul; Gu, Ja Min; Huh, Seong; Yo, Chul Hyun; Kim, Youngmee

2015-10-01

Two new one-dimensional Cu(II) coordination polymers (CPs) containing the C2h-symmetric terphenyl-based dicarboxylate linker 1,1':4',1''-terphenyl-3,3'-dicarboxylate (3,3'-TPDC), namely catena-poly[[bis(dimethylamine-κN)copper(II)]-μ-1,1':4',1''-terphenyl-3,3'-dicarboxylato-κ(4)O,O':O'':O'''] monohydrate], {[Cu(C20H12O4)(C2H7N)2]·H2O}n, (I), and catena-poly[[aquabis(dimethylamine-κN)copper(II)]-μ-1,1':4',1''-terphenyl-3,3'-dicarboxylato-κ(2)O(3):O(3')] monohydrate], {[Cu(C20H12O4)(C2H7N)2(H2O)]·H2O}n, (II), were both obtained from two different methods of preparation: one reaction was performed in the presence of 1,4-diazabicyclo[2.2.2]octane (DABCO) as a potential pillar ligand and the other was carried out in the absence of the DABCO pillar. Both reactions afforded crystals of different colours, i.e. violet plates for (I) and blue needles for (II), both of which were analysed by X-ray crystallography. The 3,3'-TPDC bridging ligands coordinate the Cu(II) ions in asymmetric chelating modes in (I) and in monodenate binding modes in (II), forming one-dimensional chains in each case. Both coordination polymers contain two coordinated dimethylamine ligands in mutually trans positions, and there is an additional aqua ligand in (II). The solvent water molecules are involved in hydrogen bonds between the one-dimensional coordination polymer chains, forming a two-dimensional network in (I) and a three-dimensional network in (II).

Large-amplitude nonlinear normal modes of the discrete sine lattices.

PubMed

Smirnov, Valeri V; Manevitch, Leonid I

2017-02-01

We present an analytical description of the large-amplitude stationary oscillations of the finite discrete system of harmonically coupled pendulums without any restrictions on their amplitudes (excluding a vicinity of π). Although this model has numerous applications in different fields of physics, it was studied earlier in the infinite limit only. The discrete chain with a finite length can be considered as a well analytical analog of the coarse-grain models of flexible polymers in the molecular dynamics simulations. The developed approach allows to find the dispersion relations for arbitrary amplitudes of the nonlinear normal modes. We emphasize that the long-wavelength approximation, which is described by well-known sine-Gordon equation, leads to an inadequate zone structure for the amplitudes of about π/2 even if the chain is long enough. An extremely complex zone structure at the large amplitudes corresponds to multiple resonances between nonlinear normal modes even with strongly different wave numbers. Due to the complexity of the dispersion relations the modes with shorter wavelengths may have smaller frequencies. The stability of the nonlinear normal modes under condition of the resonant interaction are discussed. It is shown that this interaction of the modes in the vicinity of the long wavelength edge of the spectrum leads to the localization of the oscillations. The thresholds of instability and localization are determined explicitly. The numerical simulation of the dynamics of a finite-length chain is in a good agreement with obtained analytical predictions.

Implementation of the block-Krylov boundary flexibility method of component synthesis

NASA Technical Reports Server (NTRS)

Carney, Kelly S.; Abdallah, Ayman A.; Hucklebridge, Arthur A.

1993-01-01

A method of dynamic substructuring is presented which utilizes a set of static Ritz vectors as a replacement for normal eigenvectors in component mode synthesis. This set of Ritz vectors is generated in a recurrence relationship, which has the form of a block-Krylov subspace. The initial seed to the recurrence algorithm is based on the boundary flexibility vectors of the component. This algorithm is not load-dependent, is applicable to both fixed and free-interface boundary components, and results in a general component model appropriate for any type of dynamic analysis. This methodology was implemented in the MSC/NASTRAN normal modes solution sequence using DMAP. The accuracy is found to be comparable to that of component synthesis based upon normal modes. The block-Krylov recurrence algorithm is a series of static solutions and so requires significantly less computation than solving the normal eigenspace problem.

Interpretation of IR and Raman spectra of dopamine neurotransmitter and effect of hydrogen bond in HCl

NASA Astrophysics Data System (ADS)

Yadav, T.; Mukherjee, V.

2018-05-01

The potential energy scanning with respect to the different dihedral angles were performed to search possible numbers of dopamine (neutral) conformers and further, fifteen conformers of dopamine were identified on the basis of energy minima. Vibrational frequencies were calculated for all the conformers of dopamine. Density functional theory was employed to carry out all the computations. The exchange correlation functional B3LYP and the basis set 6-31++G(d,p) were included in DFT calculation. The FTIR and FT-Raman spectra of dopamine hydrochloride were also recorded in the spectral region 400-4000 cm-1 and 50-4000 cm-1 respectively. The normal coordinate analysis was also performed to scale DFT calculated force constants and to calculate potential energy distributions. The detailed vibrational spectral analysis and the assignments of the bands, done on the best-fit basis comparison of the experimentally obtained and theoretically calculated IR and Raman spectra, match quite well indicating DFT calculations as very accurate source of normal mode assignments. The interaction of the most stable conformer of dopamine with HCl was also studied to know the effect of hydrogen bond on its geometry and dynamics. The stability of the dopamine in isolated and protonated forms arising from hyperconjugative interactions was also analyzed by natural bond orbital analysis.

Quantum control of the normal modes of benzene with ultrafast laser pulses

NASA Astrophysics Data System (ADS)

Sauer, Petra; Dou, Yusheng; Torralva, Ben; Allen, Roland

2005-03-01

Remarkable innovations in laser technology have made it possible to create laser pulses with ultrashort durations (below 100 femtoseconds) and ultrahigh intensities (above 1 terawatt per cm^2). To understand the behavior of complex molecules and materials in this new regime of physics, chemistry, biology, and materials science requires innovative techniques which complement experiment and standard theory, and which can treat situations in which conventional approximations like the Born- Oppenheimer approximation, the Franck-Condon principle, and Fermi's golden rule are no longer valid. In this talk we describe a method that we are developing, semiclassical electron-radiation-ion dyanmics (SERID), which can be used to perform simulations of the coupled dynamics of electrons and nuclei in an intense radiation field. We have employed this technique in studying the normal modes of benzene, and the possibility of controlling these modes by optimizing the laser pulses that are applied to the molecule. Animations will be shown of particular normal modes, including the breathing and beating modes, illustrating their symmetries and other properties, and of the photodissociation of benzene when the laser pulse exceeds a threshold intensity.

The New Data Assimilation System at the Italian Air Force Weather Service: Design and Preliminary Results

DTIC Science & Technology

2002-09-01

weather conditions (1999 Christmas storm in Europe , January 2000 snow storm over the eastern coast of the US) can be attributed to the inaccuracies in...over the normal modes of a linearized version of the model equations. These 5 normal modes can be classified (at least for the extratropics ) based

Fluctuations and discrete particle noise in gyrokinetic simulation of drift waves

NASA Astrophysics Data System (ADS)

Jenkins, Thomas G.; Lee, W. W.

2007-03-01

The relevance of the gyrokinetic fluctuation-dissipation theorem (FDT) to thermal equilibrium and nonequilibrium states of the gyrokinetic plasma is explored, with particular focus being given to the contribution of weakly damped normal modes to the fluctuation spectrum. It is found that the fluctuation energy carried in the normal modes exhibits the proper scaling with particle count (as predicted by the FDT in thermal equilibrium) even in the presence of drift waves, which grow linearly and attain a nonlinearly saturated steady state. This favorable scaling is preserved, and the saturation amplitude of the drift wave unaffected, for parameter regimes in which the normal modes become strongly damped and introduce a broad spectrum of discreteness-induced background noise in frequency space.

Multibody model reduction by component mode synthesis and component cost analysis

NASA Technical Reports Server (NTRS)

Spanos, J. T.; Mingori, D. L.

1990-01-01

The classical assumed-modes method is widely used in modeling the dynamics of flexible multibody systems. According to the method, the elastic deformation of each component in the system is expanded in a series of spatial and temporal functions known as modes and modal coordinates, respectively. This paper focuses on the selection of component modes used in the assumed-modes expansion. A two-stage component modal reduction method is proposed combining Component Mode Synthesis (CMS) with Component Cost Analysis (CCA). First, each component model is truncated such that the contribution of the high frequency subsystem to the static response is preserved. Second, a new CMS procedure is employed to assemble the system model and CCA is used to further truncate component modes in accordance with their contribution to a quadratic cost function of the system output. The proposed method is demonstrated with a simple example of a flexible two-body system.

Economical launching and accelerating control strategy for a single-shaft parallel hybrid electric bus

NASA Astrophysics Data System (ADS)

Yang, Chao; Song, Jian; Li, Liang; Li, Shengbo; Cao, Dongpu

2016-08-01

This paper presents an economical launching and accelerating mode, including four ordered phases: pure electrical driving, clutch engagement and engine start-up, engine active charging, and engine driving, which can be fit for the alternating conditions and improve the fuel economy of hybrid electric bus (HEB) during typical city-bus driving scenarios. By utilizing the fast response feature of electric motor (EM), an adaptive controller for EM is designed to realize the power demand during the pure electrical driving mode, the engine starting mode and the engine active charging mode. Concurrently, the smoothness issue induced by the sequential mode transitions is solved with a coordinated control logic for engine, EM and clutch. Simulation and experimental results show that the proposed launching and accelerating mode and its control methods are effective in improving the fuel economy and ensure the drivability during the fast transition between the operation modes of HEB.

Mode instability in one-dimensional anharmonic lattices: Variational equation approach

NASA Astrophysics Data System (ADS)

Yoshimura, K.

1999-03-01

The stability of normal mode oscillations has been studied in detail under the single-mode excitation condition for the Fermi-Pasta-Ulam-β lattice. Numerical experiments indicate that the mode stability depends strongly on k/N, where k is the wave number of the initially excited mode and N is the number of degrees of freedom in the system. It has been found that this feature does not change when N increases. We propose an average variational equation - approximate version of the variational equation - as a theoretical tool to facilitate a linear stability analysis. It is shown that this strong k/N dependence of the mode stability can be explained from the view point of the linear stability of the relevant orbits. We introduce a low-dimensional approximation of the average variational equation, which approximately describes the time evolution of variations in four normal mode amplitudes. The linear stability analysis based on this four-mode approximation demonstrates that the parametric instability mechanism plays a crucial role in the strong k/N dependence of the mode stability.

Four unprecedented 2D trinuclear Mn(II)-complexes with adenine nucleobase controlled by solvent or co-ligand: Hydrothermal synthesis, crystal structure and magnetic behaviour

NASA Astrophysics Data System (ADS)

Zhao, Hongkun; He, Hongming; Wang, Xiuguang; Liu, Zhongyi; Ding, Bo; Yang, Hanwen

2018-03-01

Four unique infinite 2D Mn(II) aggregates, [Mn3(μ3-ade)2(OAc)4X]n (X = DMF for 1, DMA for 2 and C2H5O- for 3), [Mn3(μ3-ade)2(ap)2DMF]n (4) (Hade = adenine; DMF = N,N-dimethylformamide; DMA = N,N-dimethylacetamide, OAc- = acetate ion, H2ap = adipic acid) with trinuclear Mn(II) as secondary building units (SBUs), have been successfully synthesized by the assembly of Hade nucleobase and manganese acetate under solvothermal conditions. The resultant complexes can be applied to explore the influence of solvent or co-ligands on the self-assembly and properties of metal complexes based on adenine. The Hade represent tridentate μ3-N3, N7, N9 bridging coordination modes. The acetate anions exhibit μ2-η1:η1 bidentate, μ2-η1:η2 tridentate mode, and μ2-η0:η2 bidentate mode. The adipate anions in complex 4 adopt two coordination modes: one is μ4-η2:η1:η1:η1 pentadentate mode, the other one is μ3-η1:η2:η2:η1 hexadentate mode. Their magnetic behaviors exhibit interesting variations, in which the local net magnetization at low temperature increases from 1 to 3. The MnII3 SBUs in 1-3 are symmetric with an inversion center, whereas that in 4 has three crystallographically independent MnII atoms. Thus, the magnetic behaviors of 4 are different from complex 1-3.

Terminal Sliding Modes In Nonlinear Control Systems

NASA Technical Reports Server (NTRS)

Venkataraman, Subramanian T.; Gulati, Sandeep

1993-01-01

Control systems of proposed type called "terminal controllers" offers increased precision and stability of robotic operations in presence of unknown and/or changing parameters. Systems include special computer hardware and software implementing novel control laws involving terminal sliding modes of motion: closed-loop combination of robot and terminal controller converge, in finite time, to point of stable equilibrium in abstract space of velocity and/or position coordinates applicable to particular control problem.

Decentralized Energy Management System for Networked Microgrids in Grid-connected and Islanded Modes

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

Wang, Zhaoyu; Chen, Bokan; Wang, Jianhui

This paper proposes a decentralized energy management system (EMS) for the coordinated operation of networked Microgirds (MGs) in a distribution system. In the grid-connected mode, the distribution network operator (DNO) and each MG are considered as distinct entities with individual objectives to minimize their own operation costs. It is assumed that both dispatchable and renewable energy source (RES)-based distributed generators (DGs) exist in the distribution network and the networked MGs. In order to coordinate the operation of all entities, we apply a decentralized bi-level algorithm to solve the problem with the first level to conduct negotiations among all entities andmore » the second level to update the non-converging penalties. In the islanded mode, the objective of each MG is to maintain a reliable power supply to its customers. In order to take into account the uncertainties of DG outputs and load consumption, we formulate the problems as two-stage stochastic programs. The first stage is to determine base generation setpoints based on the forecasts and the second stage is to adjust the generation outputs based on the realized scenarios. Case studies of a distribution system with networked MGs demonstrate the effectiveness of the proposed methodology in both grid-connected and islanded modes.« less

System for determining the angle of impact of an object on a structure

NASA Technical Reports Server (NTRS)

Prosser, William H. (Inventor); Gorman, Michael R. (Inventor)

1993-01-01

A method for determining the angle of impact of an object on a thin-walled structure which determines the angle of impact through analysis of the acoustic waves which result when an object impacts a structure is presented. Transducers are placed on and in the surface of the structure which sense the wave caused in the structure by impact. The waves are recorded and saved for analysis. For source motion normal to the surface, the antisymmetric mode has a large amplitude while that of the symmetric mode is very small. As the source angle increases with respect to the surface normal, the symmetric mode amplitude increases while the antisymmetric mode amplitude decreases. Thus, the angle of impact is determined by measuring the relative amplitudes of these two lowest order modes.

Linear perturbations of black holes: stability, quasi-normal modes and tails

NASA Astrophysics Data System (ADS)

Zhidenko, Alexander

2009-03-01

Black holes have their proper oscillations, which are called the quasi-normal modes. The proper oscillations of astrophysical black holes can be observed in the nearest future with the help of gravitational wave detectors. Quasi-normal modes are also very important in the context of testing of the stability of black objects, the anti-de Sitter/Conformal Field Theory (AdS/CFT) correspondence and in higher dimensional theories, such as the brane-world scenarios and string theory. This dissertation reviews a number of works, which provide a thorough study of the quasi-normal spectrum of a wide class of black holes in four and higher dimensions for fields of various spin and gravitational perturbations. We have studied numerically the dependance of the quasi-normal modes on a number of factors, such as the presence of the cosmological constant, the Gauss-Bonnet parameter or the aether in the space-time, the dependance of the spectrum on parameters of the black hole and fields under consideration. By the analysis of the quasi-normal spectrum, we have studied the stability of higher dimensional Reissner-Nordstrom-de Sitter black holes, Kaluza-Klein black holes with squashed horizons, Gauss-Bonnet black holes and black strings. Special attention is paid to the evolution of massive fields in the background of various black holes. We have considered their quasi-normal ringing and the late-time tails. In addition, we present two new numerical techniques: a generalisation of the Nollert improvement of the Frobenius method for higher dimensional problems and a qualitatively new method, which allows to calculate quasi-normal frequencies for black holes, which metrics are not known analytically.

Scandium complexes with the tetraphenylethylene and anthracene dianions.

PubMed

Ellis, John E; Minyaev, Mikhail E; Nifant'ev, Ilya E; Churakov, Andrei V

2018-06-01

The structural study of Sc complexes containing dianions of anthracene and tetraphenylethylene should shed some light on the nature of rare-earth metal-carbon bonding. The crystal structures of (18-crown-6)bis(tetrahydrofuran-κO)sodium bis(η 6 -1,1,2,2-tetraphenylethenediyl)scandium(III) tetrahydrofuran disolvate, [Na(C 4 H 8 O) 2 (C 12 H 24 O 6 )][Sc(C 26 H 20 ) 2 ]·2C 4 H 8 O or [Na(18-crown-6)(THF) 2 ][Sc(η 6 -C 2 Ph 4 ) 2 ]·2(THF), (1b), (η 5 -1,3-diphenylcyclopentadienyl)(tetrahydrofuran-κO)(η 6 -1,1,2,2-tetraphenylethenediyl)scandium(III) toluene hemisolvate, [Sc(C 17 H 13 )(C 26 H 20 )(C 4 H 8 O)]·0.5C 7 H 8 or [(η 5 -1,3-Ph 2 C 5 H 3 )Sc(η 6 -C 2 Ph 4 )(THF)]·0.5(toluene), (5b), poly[[(μ 2 -η 3 :η 3 -anthracenediyl)bis(η 6 -anthracenediyl)bis(η 5 -1,3-diphenylcyclopentadienyl)tetrakis(tetrahydrofuran)dipotassiumdiscandium(III)] tetrahydrofuran monosolvate], {[K 2 Sc 2 (C 14 H 10 ) 3 (C 17 H 13 ) 2 (C 4 H 8 O) 4 ]·C 4 H 8 O} n or [K(THF) 2 ] 2 [(1,3-Ph 2 C 5 H 3 ) 2 Sc 2 (C 14 H 10 ) 3 ]·THF, (6), and 1,4-diphenylcyclopenta-1,3-diene, C 17 H 14 , (3a), have been established. The [Sc(η 6 -C 2 Ph 4 ) 2 ] - complex anion in (1b) contains the tetraphenylethylene dianion in a symmetrical bis-η 3 -allyl coordination mode. The complex homoleptic [Sc(η 6 -C 2 Ph 4 ) 2 ] - anion retains its structure in THF solution, displaying hindered rotation of the coordinated phenyl rings. The 1D 1 H and 13 C{ 1 H}, and 2D COSY 1 H- 1 H and 13 C- 1 H NMR data are presented for M[Sc(Ph 4 C 2 ) 2 ]·xTHF [M = Na and x = 4 for (1a); M = K and x = 3.5 for (2a)] in THF-d 8 media. Complex (5b) exhibits an unsymmetrical bis-η 3 -allyl coordination mode of the dianion, but this changes to a η 4 coordination mode for (1,3-Ph 2 C 5 H 3 )Sc(Ph 4 C 2 )(THF) 2 , (5a), in THF-d 8 solution. A 45 Sc NMR study of (2a) and UV-Vis studies of (1a), (2a) and (5a) indicate a significant covalent contribution to the Sc-Ph 4 C 2 bond character. The unique Sc ate complex, (6), contains three anthracenide dianions demonstrating both a η 6 -coordination mode for two bent ligands and a μ 2 -η 3 :η 3 -bridging mode of a flat ligand. Each [(1,3-Ph 2 C 5 H 3 ) 2 Sc 2 (C 14 H 10 ) 3 ] 2- dianionic unit is connected to four neighbouring units via short contacts with [K(THF) 2 ] + cations, forming a two-dimensional coordination polymer framework parallel to (001).

Physical Fitness in Children with Developmental Coordination Disorder

ERIC Educational Resources Information Center

Schott, Nadja; Alof, Verena; Hultsch, Daniela; Meermann, Dagmar

2007-01-01

The protective effects of physical activity and fitness on cardiovascular health have clearly been shown among normally developed children. However, data are currently lacking pertaining to children with developmental coordination disorder (DCD). The purpose of this study was to examine differences in fitness measures, body composition, and…

Relationships between nonlinear normal modes and response to random inputs

DOE PAGES

Schoneman, Joseph D.; Allen, Matthew S.; Kuether, Robert J.

2016-07-25

The ability to model nonlinear structures subject to random excitation is of key importance in designing hypersonic aircraft and other advanced aerospace vehicles. When a structure is linear, superposition can be used to construct its response to a known spectrum in terms of its linear modes. Superposition does not hold for a nonlinear system, but several works have shown that a system's dynamics can still be understood qualitatively in terms of its nonlinear normal modes (NNMs). Here, this work investigates the connection between a structure's undamped nonlinear normal modes and the spectrum of its response to high amplitude random forcing.more » Two examples are investigated: a spring-mass system and a clamped-clamped beam modeled within a geometrically nonlinear finite element package. In both cases, an intimate connection is observed between the smeared peaks in the response spectrum and the frequency-energy dependence of the nonlinear normal modes. In order to understand the role of coupling between the underlying linear modes, reduced order models with and without modal coupling terms are used to separate the effect of each NNM's backbone from the nonlinear couplings that give rise to internal resonances. In the cases shown here, uncoupled, single-degree-of-freedom nonlinear models are found to predict major features in the response with reasonable accuracy; a highly inexpensive approximation such as this could be useful in design and optimization studies. More importantly, the results show that a reduced order model can be expected to give accurate results only if it is also capable of accurately predicting the frequency-energy dependence of the nonlinear modes that are excited.« less

Estimation of payload loads using rigid body interface accelerations. [in structural design of launch vehicle systems

NASA Technical Reports Server (NTRS)

Chen, J. C.; Garba, J. A.; Wada, B. K.

1978-01-01

In the design/analysis process of a payload structural system, the accelerations at the payload/launch vehicle interface obtained from a system analysis using a rigid payload are often used as the input forcing function to the elastic payload to obtain structural design loads. Such an analysis is at best an approximation since the elastic coupling effects are neglected. This paper develops a method wherein the launch vehicle/rigid payload interface accelerations are modified to account for the payload elasticity. The advantage of the proposed method, which is exact to the extent that the physical system can be described by a truncated set of generalized coordinates, is that the complete design/analysis process can be performed within the organization responsible for the payload design. The method requires the updating of the system normal modes to account for payload changes, but does not require a complete transient solution using the composite system model. An application to a real complex structure, the Viking Spacecraft System, is given.

Structural characteristics and harmonic vibrational analysis of the stable conformer of 2,3-epoxypropanol by quantum chemical methods.

PubMed

Arjunan, V; Rani, T; Santhanam, R; Mohan, S

2012-10-01

The FT-IR and FT-Raman spectra of H bond inner conformer of 2,3-epoxypropanol have been recorded in the regions 3700-400 and 3700-100 cm(-1), respectively. The spectra were interpreted in terms of fundamentals modes, combination and overtone bands. The normal coordinate analysis was carried out to confirm the precision of the assignments. The structure of the conformers H bond inner and H bond outer1 were optimised and the structural characteristics were determined by density functional theory (DFT) using B3LYP and MP2 methods with 6-31G** and 6-311++G** basis sets. The vibrational frequencies were calculated in all these methods and were compared with the experimental frequencies which yield good agreement between observed and calculated frequencies. The electronic properties HOMO and LUMO energies were measured by time-dependent TD-DFT approach. Copyright © 2012 Elsevier B.V. All rights reserved.

Enzymatic Kinetic Isotope Effects from First-Principles Path Sampling Calculations.

PubMed

Varga, Matthew J; Schwartz, Steven D

2016-04-12

In this study, we develop and test a method to determine the rate of particle transfer and kinetic isotope effects in enzymatic reactions, specifically yeast alcohol dehydrogenase (YADH), from first-principles. Transition path sampling (TPS) and normal mode centroid dynamics (CMD) are used to simulate these enzymatic reactions without knowledge of their reaction coordinates and with the inclusion of quantum effects, such as zero-point energy and tunneling, on the transferring particle. Though previous studies have used TPS to calculate reaction rate constants in various model and real systems, it has not been applied to a system as large as YADH. The calculated primary H/D kinetic isotope effect agrees with previously reported experimental results, within experimental error. The kinetic isotope effects calculated with this method correspond to the kinetic isotope effect of the transfer event itself. The results reported here show that the kinetic isotope effects calculated from first-principles, purely for barrier passage, can be used to predict experimental kinetic isotope effects in enzymatic systems.

Reactivity of the Donor-Stabilized Silylenes [iPrNC(Ph)NiPr]2 Si and [iPrNC(NiPr2 )NiPr]2 Si: Activation of CO2 and CS2.

PubMed

Mück, Felix M; Baus, Johannes A; Nutz, Marco; Burschka, Christian; Poater, Jordi; Bickelhaupt, F Matthias; Tacke, Reinhold

2015-11-09

Activation of CO2 by the bis(amidinato)silylene 1 and the analogous bis(guanidinato)silylene 2 leads to the structurally analogous six-coordinate silicon(IV) complexes 4 (previous work) and 8, respectively, the first silicon compounds with a chelating carbonato ligand. Likewise, CS2 activation by silylene 1 affords the analogous six-coordinate silicon(IV) complex 10, the first silicon compound with a chelating trithiocarbonato ligand. CS2 activation by silylene 2, however, yields the five-coordinate silicon(IV) complex 13 with a carbon-bound CS2 (2-) ligand, which also represents an unprecedented coordination mode in silicon coordination chemistry. Treatment of the dinuclear silicon(IV) complexes 5 and 6 with CO2 also affords the six-coordinate carbonatosilicon(IV) complexes 4 and 8, respectively. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Microgrids and distributed generation systems: Control, operation, coordination and planning

NASA Astrophysics Data System (ADS)

Che, Liang

Distributed Energy Resources (DERs) which include distributed generations (DGs), distributed energy storage systems, and adjustable loads are key components in microgrid operations. A microgrid is a small electric power system integrated with on-site DERs to serve all or some portion of the local load and connected to the utility grid through the point of common coupling (PCC). Microgrids can operate in both grid-connected mode and island mode. The structure and components of hierarchical control for a microgrid at Illinois Institute of Technology (IIT) are discussed and analyzed. Case studies would address the reliable and economic operation of IIT microgrid. The simulation results of IIT microgrid operation demonstrate that the hierarchical control and the coordination strategy of distributed energy resources (DERs) is an effective way of optimizing the economic operation and the reliability of microgrids. The benefits and challenges of DC microgrids are addressed with a DC model for the IIT microgrid. We presented the hierarchical control strategy including the primary, secondary, and tertiary controls for economic operation and the resilience of a DC microgrid. The simulation results verify that the proposed coordinated strategy is an effective way of ensuring the resilient response of DC microgrids to emergencies and optimizing their economic operation at steady state. The concept and prototype of a community microgrid that interconnecting multiple microgrids in a community are proposed. Two works are conducted. For the coordination, novel three-level hierarchical coordination strategy to coordinate the optimal power exchanges among neighboring microgrids is proposed. For the planning, a multi-microgrid interconnection planning framework using probabilistic minimal cut-set (MCS) based iterative methodology is proposed for enhancing the economic, resilience, and reliability signals in multi-microgrid operations. The implementation of high-reliability microgrids requires proper protection schemes that effectively function in both grid-connected and island modes. This chapter presents a communication-assisted four-level hierarchical protection strategy for high-reliability microgrids, and tests the proposed protection strategy based on a loop structured microgrid. The simulation results demonstrate the proposed strategy to be an effective and efficient option for microgrid protection. Additionally, microgrid topology ought to be optimally planned. To address the microgrid topology planning, a graph-partitioning and integer-programming integrated methodology is proposed. This work is not included in the dissertation. Interested readers can refer to our related publication.

Impacts of the horizontal and vertical grids on the numerical solutions of the dynamical equations – Part 1: Nonhydrostatic inertia–gravity modes

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

Konor, Celal S.; Randall, David A.

We have used a normal-mode analysis to investigate the impacts of the horizontal and vertical discretizations on the numerical solutions of the nonhydrostatic anelastic inertia–gravity modes on a midlatitude f plane. The dispersion equations are derived from the linearized anelastic equations that are discretized on the Z, C, D, CD, (DC), A, E and B horizontal grids, and on the L and CP vertical grids. The effects of both horizontal grid spacing and vertical wavenumber are analyzed, and the role of nonhydrostatic effects is discussed. We also compare the results of the normal-mode analyses with numerical solutions obtained by runningmore » linearized numerical models based on the various horizontal grids. The sources and behaviors of the computational modes in the numerical simulations are also examined.Our normal-mode analyses with the Z, C, D, A, E and B grids generally confirm the conclusions of previous shallow-water studies for the cyclone-resolving scales (with low horizontal wavenumbers). We conclude that, aided by nonhydrostatic effects, the Z and C grids become overall more accurate for cloud-resolving resolutions (with high horizontal wavenumbers) than for the cyclone-resolving scales.A companion paper, Part 2, discusses the impacts of the discretization on the Rossby modes on a midlatitude β plane.« less

Impacts of the horizontal and vertical grids on the numerical solutions of the dynamical equations – Part 1: Nonhydrostatic inertia–gravity modes

DOE PAGES

Konor, Celal S.; Randall, David A.

2018-05-08

We have used a normal-mode analysis to investigate the impacts of the horizontal and vertical discretizations on the numerical solutions of the nonhydrostatic anelastic inertia–gravity modes on a midlatitude f plane. The dispersion equations are derived from the linearized anelastic equations that are discretized on the Z, C, D, CD, (DC), A, E and B horizontal grids, and on the L and CP vertical grids. The effects of both horizontal grid spacing and vertical wavenumber are analyzed, and the role of nonhydrostatic effects is discussed. We also compare the results of the normal-mode analyses with numerical solutions obtained by runningmore » linearized numerical models based on the various horizontal grids. The sources and behaviors of the computational modes in the numerical simulations are also examined.Our normal-mode analyses with the Z, C, D, A, E and B grids generally confirm the conclusions of previous shallow-water studies for the cyclone-resolving scales (with low horizontal wavenumbers). We conclude that, aided by nonhydrostatic effects, the Z and C grids become overall more accurate for cloud-resolving resolutions (with high horizontal wavenumbers) than for the cyclone-resolving scales.A companion paper, Part 2, discusses the impacts of the discretization on the Rossby modes on a midlatitude β plane.« less

Normal modes and mode transformation of pure electron vortex beams

PubMed Central

Thirunavukkarasu, G.; Mousley, M.; Babiker, M.

2017-01-01

Electron vortex beams constitute the first class of matter vortex beams which are currently routinely produced in the laboratory. Here, we briefly review the progress of this nascent field and put forward a natural quantum basis set which we show is suitable for the description of electron vortex beams. The normal modes are truncated Bessel beams (TBBs) defined in the aperture plane or the Fourier transform of the transverse structure of the TBBs (FT-TBBs) in the focal plane of a lens with the said aperture. As these modes are eigenfunctions of the axial orbital angular momentum operator, they can provide a complete description of the two-dimensional transverse distribution of the wave function of any electron vortex beam in such a system, in analogy with the prominent role Laguerre–Gaussian (LG) beams played in the description of optical vortex beams. The characteristics of the normal modes of TBBs and FT-TBBs are described, including the quantized orbital angular momentum (in terms of the winding number l) and the radial index p>0. We present the experimental realization of such beams using computer-generated holograms. The mode analysis can be carried out using astigmatic transformation optics, demonstrating close analogy with the astigmatic mode transformation between LG and Hermite–Gaussian beams. This article is part of the themed issue ‘Optical orbital angular momentum’. PMID:28069769

Normal modes and mode transformation of pure electron vortex beams.

PubMed

Thirunavukkarasu, G; Mousley, M; Babiker, M; Yuan, J

2017-02-28

Electron vortex beams constitute the first class of matter vortex beams which are currently routinely produced in the laboratory. Here, we briefly review the progress of this nascent field and put forward a natural quantum basis set which we show is suitable for the description of electron vortex beams. The normal modes are truncated Bessel beams (TBBs) defined in the aperture plane or the Fourier transform of the transverse structure of the TBBs (FT-TBBs) in the focal plane of a lens with the said aperture. As these modes are eigenfunctions of the axial orbital angular momentum operator, they can provide a complete description of the two-dimensional transverse distribution of the wave function of any electron vortex beam in such a system, in analogy with the prominent role Laguerre-Gaussian (LG) beams played in the description of optical vortex beams. The characteristics of the normal modes of TBBs and FT-TBBs are described, including the quantized orbital angular momentum (in terms of the winding number l) and the radial index p>0. We present the experimental realization of such beams using computer-generated holograms. The mode analysis can be carried out using astigmatic transformation optics, demonstrating close analogy with the astigmatic mode transformation between LG and Hermite-Gaussian beams.This article is part of the themed issue 'Optical orbital angular momentum'. © 2017 The Author(s).

A phylogenetic analysis of normal modes evolution in enzymes and its relationship to enzyme function

PubMed Central

Lai, Jason; Jin, Jing; Kubelka, Jan; Liberles, David A.

2012-01-01

Since the dynamic nature of protein structures is essential for enzymatic function, it is expected that the functional evolution can be inferred from the changes in the protein dynamics. However, dynamics can also diverge neutrally with sequence substitution between enzymes without changes of function. In this study, a phylogenetic approach is implemented to explore the relationship between enzyme dynamics and function through evolutionary history. Protein dynamics are described by normal mode analysis based on a simplified harmonic potential force field applied to the reduced Cα representation of the protein structure while enzymatic function is described by Enzyme Commission (EC) numbers. Similarity of the binding pocket dynamics at each branch of the protein family’s phylogeny was analyzed in two ways: 1) explicitly by quantifying the normal mode overlap calculated for the reconstructed ancestral proteins at each end and 2) implicitly using a diffusion model to obtain the reconstructed lineage-specific changes in the normal modes. Both explicit and implicit ancestral reconstruction identified generally faster rates of change in dynamics compared with the expected change from neutral evolution at the branches of potential functional divergences for the alpha-amylase, D-isomer specific 2-hydroxyacid dehydrogenase, and copper-containing amine oxidase protein families. Normal modes analysis added additional information over just comparing the RMSD of static structures. However, the branch-specific changes were not statistically significant compared to background function-independent neutral rates of change of dynamic properties and blind application of the analysis would not enable prediction of changes in enzyme specificity. PMID:22651983

A phylogenetic analysis of normal modes evolution in enzymes and its relationship to enzyme function.

PubMed

Lai, Jason; Jin, Jing; Kubelka, Jan; Liberles, David A

2012-09-21

Since the dynamic nature of protein structures is essential for enzymatic function, it is expected that functional evolution can be inferred from the changes in protein dynamics. However, dynamics can also diverge neutrally with sequence substitution between enzymes without changes of function. In this study, a phylogenetic approach is implemented to explore the relationship between enzyme dynamics and function through evolutionary history. Protein dynamics are described by normal mode analysis based on a simplified harmonic potential force field applied to the reduced C(α) representation of the protein structure while enzymatic function is described by Enzyme Commission numbers. Similarity of the binding pocket dynamics at each branch of the protein family's phylogeny was analyzed in two ways: (1) explicitly by quantifying the normal mode overlap calculated for the reconstructed ancestral proteins at each end and (2) implicitly using a diffusion model to obtain the reconstructed lineage-specific changes in the normal modes. Both explicit and implicit ancestral reconstruction identified generally faster rates of change in dynamics compared with the expected change from neutral evolution at the branches of potential functional divergences for the α-amylase, D-isomer-specific 2-hydroxyacid dehydrogenase, and copper-containing amine oxidase protein families. Normal mode analysis added additional information over just comparing the RMSD of static structures. However, the branch-specific changes were not statistically significant compared to background function-independent neutral rates of change of dynamic properties and blind application of the analysis would not enable prediction of changes in enzyme specificity. Copyright © 2012 Elsevier Ltd. All rights reserved.

The Properties of the Massive Star-forming Galaxies with an Outside-in Assembly Mode

NASA Astrophysics Data System (ADS)

Wang, Enci; Kong, Xu; Wang, Huiyuan; Wang, Lixin; Lin, Lin; Gao, Yulong; Liu, Qing

2017-08-01

Previous findings show that massive ({M}* > {10}10 {M}⊙ ) star-forming (SF) galaxies usually have an “inside-out” stellar mass assembly mode. In this paper, we have for the first time selected a sample of 77 massive SF galaxies with an “outside-in” assembly mode (called the “targeted sample”) from the Mapping Nearby Galaxies at the Apache Point Observatory (MaNGA) survey. For comparison, two control samples are constructed from the MaNGA sample matched in stellar mass: a sample of 154 normal SF galaxies and a sample of 62 quiescent galaxies. In contrast to normal SF galaxies, the targeted galaxies appear to be smoother and more bulge-dominated and have a smaller size and higher concentration, star formation rate, and gas-phase metallicity as a whole. However, they have a larger size and lower concentration than quiescent galaxies. Unlike the normal SF sample, the targeted sample exhibits a slightly positive gradient of the 4000 Å break and a pronounced negative gradient of Hα equivalent width. Furthermore, the median surface mass density profile is between those of the normal SF and quiescent samples, indicating that the gas accretion of quiescent galaxies is not likely to be the main approach for the outside-in assembly mode. Our results suggest that the targeted galaxies are likely in the transitional phase from normal SF galaxies to quiescent galaxies, with rapid ongoing central stellar mass assembly (or bulge growth). We discuss several possible formation mechanisms for the outside-in mass assembly mode.

Weighted triangulation adjustment

USGS Publications Warehouse

Anderson, Walter L.

1969-01-01

The variation of coordinates method is employed to perform a weighted least squares adjustment of horizontal survey networks. Geodetic coordinates are required for each fixed and adjustable station. A preliminary inverse geodetic position computation is made for each observed line. Weights associated with each observed equation for direction, azimuth, and distance are applied in the formation of the normal equations in-the least squares adjustment. The number of normal equations that may be solved is twice the number of new stations and less than 150. When the normal equations are solved, shifts are produced at adjustable stations. Previously computed correction factors are applied to the shifts and a most probable geodetic position is found for each adjustable station. Pinal azimuths and distances are computed. These may be written onto magnetic tape for subsequent computation of state plane or grid coordinates. Input consists of punch cards containing project identification, program options, and position and observation information. Results listed include preliminary and final positions, residuals, observation equations, solution of the normal equations showing magnitudes of shifts, and a plot of each adjusted and fixed station. During processing, data sets containing irrecoverable errors are rejected and the type of error is listed. The computer resumes processing of additional data sets.. Other conditions cause warning-errors to be issued, and processing continues with the current data set.

Do expert swimmers have expert technique? Comment on "Arm coordination and performance level in the 400-m front crawl" by Schnitzler, Seifert, and Chollet (2011).

PubMed

Havriluk, Rod

2012-06-01

In a recent article by Schnitzler, Seifert, and Chollet (2011), they used an index of coordination (IdC) to quantify arm synchronization in swimming, which has become a practical standard to measure gaps (negative IdC) and overlaps (positive IdC) in arm propulsion. Their previous work supported an increase in IdC as swimming velocity and performance level increase, consistent with mechanics and physiology. Their recent study showed a lower IdC for expert swimmers than for recreational swimmers and concluded "catch-up coordination can be an efficient coordination mode. "In the hopes of preventing coaches and swimmers from using this finding to justify "catch-up stroke", other explanations are suggested.

Definition of Systematic, Approximately Separable, and Modular Internal Coordinates (SASMIC) for macromolecular simulation.

PubMed

Echenique, Pablo; Alonso, J L

2006-07-30

A set of rules is defined to systematically number the groups and the atoms of polypeptides in a modular manner. Supported by this numeration, a set of internal coordinates is defined. These coordinates (termed Systematic, Approximately Separable, and Modular Internal Coordinates--SASMIC) are straightforwardly written in Z-matrix form and may be directly implemented in typical Quantum Chemistry packages. A number of Perl scripts that automatically generate the Z-matrix files are provided as supplementary material. The main difference with most Z-matrix-like coordinates normally used in the literature is that normal dihedral angles ("principal dihedrals" in this work) are only used to fix the orientation of whole groups and a different type of dihedrals, termed "phase dihedrals," are used to describe the covalent structure inside the groups. This physical approach allows to approximately separate soft and hard movements of the molecule using only topological information and to directly implement constraints. As an application, we use the coordinates defined and ab initio quantum mechanical calculations to assess the commonly assumed approximation of the free energy, obtained from "integrating out" the side chain degree of freedom chi, by the Potential Energy Surface (PES) in the protected dipeptide HCO-L-Ala-NH2. We also present a subbox of the Hessian matrix in two different sets of coordinates to illustrate the approximate separation of soft and hard movements when the coordinates defined in this work are used. (PACS: 87.14.Ee, 87.15.-v, 87.15.Aa, 87.15.Cc) 2006 Wiley Periodicals, Inc.

33 CFR 162.138 - Connecting waters from Lake Huron to Lake Erie; speed rules.

Code of Federal Regulations, 2010 CFR

2010-07-01

... vessels in normal displacement mode. (1) Except when required for the safety of the vessel or any other vessel, vessels of 20 meters or more in length operating in normal displacement mode shall proceed at a... than displacement of its weight in the water, to an extent such that the wake which would otherwise be...

33 CFR 162.138 - Connecting waters from Lake Huron to Lake Erie; speed rules.

Code of Federal Regulations, 2011 CFR

2011-07-01

... vessels in normal displacement mode. (1) Except when required for the safety of the vessel or any other vessel, vessels of 20 meters or more in length operating in normal displacement mode shall proceed at a... than displacement of its weight in the water, to an extent such that the wake which would otherwise be...

catena-Poly[[[4,6-bis-(2-pyrid-yl)-1,3,5-triazin-2-olato]copper(II)]-μ-chlorido].

PubMed

Cao, Man-Li

2011-06-01

The title compound, [Cu(C(13)H(8)N(5)O)Cl](n), has a chain structure parallel to [100] with Cu(2+) cations in a trigonal-bipyramidal coordination environment. The ligand adopts a tridentate tripyridyl coordination mode and a chloride ion acts as a bridge. The chains are linked via weak C-H⋯O and C-H⋯Cl hydrogen bonds into a three-dimensional supra-molecular network.

Getting around when you're round: quantitative analysis of the locomotion of the blunt-spined brittle star, Ophiocoma echinata.

PubMed

Astley, Henry C

2012-06-01

Brittle stars (Ophiuroidea, Echinodermata) are pentaradially symmetrical echinoderms that use five multi-jointed limbs to locomote along the seafloor. Prior qualitative descriptions have claimed coordinated movements of the limbs in a manner similar to tetrapod vertebrates, but this has not been evaluated quantitatively. It is uncertain whether the ring-shaped nervous system, which lacks an anatomically defined anterior, is capable of generating rhythmic coordinated movements of multiple limbs. This study tested whether brittle stars possess distinct locomotor modes with strong inter-limb coordination as seen in limbed animals in other phyla (e.g. tetrapods and arthropods), or instead move each limb independently according to local sensory feedback. Limb tips and the body disk were digitized for 56 cycles from 13 individuals moving across sand. Despite their pentaradial anatomy, all individuals were functionally bilateral, moving along the axis of a central limb via synchronous motions of contralateral limbs (±~13% phase lag). Two locomotor modes were observed, distinguishable mainly by whether the central limb was directed forwards or backwards. Turning was accomplished without rotation of the body disk by defining a different limb as the center limb and shifting other limb identities correspondingly, and then continuing locomotion in the direction of the newly defined anterior. These observations support the hypothesis that, in spite of their radial body plan, brittle stars employ coordinated, bilaterally symmetrical locomotion.

Oncologists' perspectives on post-cancer treatment communication and care coordination with primary care physicians.

PubMed

Klabunde, C N; Haggstrom, D; Kahn, K L; Gray, S W; Kim, B; Liu, B; Eisenstein, J; Keating, N L

2017-07-01

Post-treatment cancer care is often fragmented and of suboptimal quality. We explored factors that may affect cancer survivors' post-treatment care coordination, including oncologists' use of electronic technologies such as e-mail and integrated electronic health records (EHRs) to communicate with primary care physicians (PCPs). We used data from a survey (357 respondents; participation rate 52.9%) conducted in 2012-2013 among medical oncologists caring for patients in a large US study of cancer care delivery and outcomes. Oncologists reported their frequency and mode of communication with PCPs, and role in providing post-treatment care. Seventy-five per cent said that they directly communicated with PCPs about post-treatment status and care recommendations for all/most patients. Among those directly communicating with PCPs, 70% always/usually used written correspondence, while 36% always/usually used integrated EHRs; telephone and e-mail were less used. Eighty per cent reported co-managing with PCPs at least one post-treatment general medical care need. In multivariate-adjusted analyses, neither communication mode nor intensity were associated with co-managing survivors' care. Oncologists' reliance on written correspondence to communicate with PCPs may be a barrier to care coordination. We discuss new research directions for enhancing communication and care coordination between oncologists and PCPs, and to better meet the needs of cancer survivors post-treatment. © 2017 John Wiley & Sons Ltd.

Syntheses, structures and magnetic properties of four coordination polymers based on nitrobenzene dicarboxylate and various N-donor coligands

NASA Astrophysics Data System (ADS)

Li, Gui-Lian; Yin, Wei-Dong; Liu, Guang-Zhen; Ma, Lu-Fang; Wang, Li-Ya

2014-12-01

Four new coordination polymers {[Ni(4-Nbdc)(bpa)(H2O)]}n (1), {[Co(4-Nbdc)(bpp) (H2O)]}n (2), {[Ni(4-Nbdc)(bpp)(H2O)]·H2O}n (3), and {[Mn2(3-Nbdc)2(bib)3]·2H2O}n (4) (4-Nbdc=4-nitrobenzene-1,2-dicarboxylate, 3-Nbdc=3-nitrobenzene-1,2-dicarboxylate, bpa=1,2-bi(4-pyridyl)ethane, bpp=1,3-bis(4-pyridyl)propane, and bib=1,4-bis(1-imidazoly)benzene), were synthesized by hydrothermal reactions, and characterized by single-crystal X-ray diffractions, elemental analysis, FT-IR, PXRD, TGA and magnetic analysis. Complexes 1 and 2 display quasi-trapezoidal chain and brick-wall layer, and both of them contain metal-carboxylate binuclear units. Complexes 3 and 4 exhibit three-dimensional frameworks with the (66) dia topology and (44.610.8)(44.62) fsc topology, and both of them contain metal-carboxylate chains. The carboxyl groups with syn-anti coordination mode mediate effectively the weak ferromagnetic coupling interaction within Ni(II)-carboxylate binuclear in 1 (J=1.27 cm-1) and Ni(II)-carboxylate chain in 3 (J=1.44 cm-1), respectively, and the carboxyl groups with anti-anti coordination mode leads to the classic antiferromagnetic coupling interaction within Mn(II)-carboxylate chain in 4 (J=-0.77 cm-1).

ARMAX-Based Transfer Function Model Identification Using Wide-Area Measurement for Adaptive and Coordinated Damping Control

DOE PAGES

Liu, Hesen; Zhu, Lin; Pan, Zhuohong; ...

2015-09-14

One of the main drawbacks of the existing oscillation damping controllers that are designed based on offline dynamic models is adaptivity to the power system operating condition. With the increasing availability of wide-area measurements and the rapid development of system identification techniques, it is possible to identify a measurement-based transfer function model online that can be used to tune the oscillation damping controller. Such a model could capture all dominant oscillation modes for adaptive and coordinated oscillation damping control. our paper describes a comprehensive approach to identify a low-order transfer function model of a power system using a multi-input multi-outputmore » (MIMO) autoregressive moving average exogenous (ARMAX) model. This methodology consists of five steps: 1) input selection; 2) output selection; 3) identification trigger; 4) model estimation; and 5) model validation. The proposed method is validated by using ambient data and ring-down data in the 16-machine 68-bus Northeast Power Coordinating Council system. Our results demonstrate that the measurement-based model using MIMO ARMAX can capture all the dominant oscillation modes. Compared with the MIMO subspace state space model, the MIMO ARMAX model has equivalent accuracy but lower order and improved computational efficiency. The proposed model can be applied for adaptive and coordinated oscillation damping control.« less

Platinum complexes of a borane-appended analogue of 1,1'-bis(diphenylphosphino)ferrocene: flexible borane coordination modes and in situ vinylborane formation.

PubMed

Cowie, Bradley E; Emslie, David J H

2014-12-15

A bis(phosphine)borane ambiphilic ligand, [Fe(η(5) -C5 H4 PPh2 )(η(5) -C5 H4 PtBu{C6 H4 (BPh2 )-ortho})] (FcPPB), in which the borane occupies a terminal position, was prepared. Reaction of FcPPB with tris(norbornene)platinum(0) provided [Pt(FcPPB)] (1) in which the arylborane is η(3) BCC-coordinated. Subsequent reaction with CO and CNXyl (Xyl=2,6-dimethylphenyl) afforded [PtL(FcPPB)] {L=CO (2) and CNXyl (3)} featuring η(2) BC- and η(1) B-arylborane coordination modes, respectively. Reaction of 1 or 2 with H2 yielded [PtH(μ-H)(FcPPB)] in which the borane is bound to a hydride ligand on platinum. Addition of PhC2 H to [Pt(FcPPB)] afforded [Pt(C2 Ph)(μ-H)(FcPPB)] (5), which rapidly converted to [Pt(FcPPB')] (6; FcPPB'=[Fe(η(5) -C5 H4 PPh2 )(η(5) -C5 H4 PtBu{C6 H4 (BPh-CPh=CHPh-Z)-ortho}]) in which the newly formed vinylborane is η(3) BCC-coordinated. Unlike arylborane complex 1, vinylborane complex 6 does not react with CO, CNXyl, H2 or HC2 Ph at room temperature. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Comprehensive Fe-ligand vibration identification in {FeNO} 6 Hemes

DOE PAGES

Li, Jianfeng; Peng, Qian; Oliver, Allen G.; ...

2014-12-09

Oriented single-crystal nuclear resonance vibrational spectroscopy (NRVS) has been used to obtain all iron vibrations in two {FeNO} 6 porphyrinate complexes, five-coordinate [Fe(OEP)(NO)]ClO 4 and six-coordinate [Fe(OEP)(2-MeHIm)(NO)]ClO 4. A new crystal structure was required for measurements of [Fe(OEP)(2-MeHIm)(NO)]ClO 4, and the new structure is reported herein. Single crystals of both complexes were oriented to be either parallel or perpendicular to the porphyrin plane and/or axial imidazole ligand plane. Thus, the FeNO bending and stretching modes can now be unambiguously assigned; the pattern of shifts in frequency as a function of coordination number can also be determined. The pattern is quitemore » distinct from those found for CO or {FeNO} 7 heme species. This is the result of unchanging Fe–N NO bonding interactions in the {FeNO} 6 species, in distinct contrast to the other diatomic ligand species. DFT calculations were also used to obtain detailed predictions of vibrational modes. Predictions were consistent with the intensity and character found in the experimental spectra. The NRVS data allow the assignment and observation of the challenging to obtain Fe–Im stretch in six-coordinate heme derivatives. Furthermore, NRVS data for this and related six-coordinate hemes with the diatomic ligands CO, NO, and O 2 reveal a strong correlation between the Fe–Im stretch and Fe–N Im bond distance that is detailed for the first time.« less

International Monetary Policy Coordination in a New Keynesian Model with NICE Features

ERIC Educational Resources Information Center

Poutineau, Jean-Christophe; Vermandel, Gauthier

2018-01-01

The authors provide a static two-country new Keynesian model to teach two related questions in international macroeconomics: the international transmission of unilateral monetary policy decisions and the gains coming from the coordination monetary rules. They concentrate on "normal times" and use a thoroughly graphical approach to…

On new non-modal hydrodynamic stability modes and resulting non-exponential growth rates - a Lie symmetry approach

NASA Astrophysics Data System (ADS)

Oberlack, Martin; Nold, Andreas; Sanjon, Cedric Wilfried; Wang, Yongqi; Hau, Jan

2016-11-01

Classical hydrodynamic stability theory for laminar shear flows, no matter if considering long-term stability or transient growth, is based on the normal-mode ansatz, or, in other words, on an exponential function in space (stream-wise direction) and time. Recently, it became clear that the normal mode ansatz and the resulting Orr-Sommerfeld equation is based on essentially three fundamental symmetries of the linearized Euler and Navier-Stokes equations: translation in space and time and scaling of the dependent variable. Further, Kelvin-mode of linear shear flows seemed to be an exception in this context as it admits a fourth symmetry resulting in the classical Kelvin mode which is rather different from normal-mode. However, very recently it was discovered that most of the classical canonical shear flows such as linear shear, Couette, plane and round Poiseuille, Taylor-Couette, Lamb-Ossen vortex or asymptotic suction boundary layer admit more symmetries. This, in turn, led to new problem specific non-modal ansatz functions. In contrast to the exponential growth rate in time of the modal-ansatz, the new non-modal ansatz functions usually lead to an algebraic growth or decay rate, while for the asymptotic suction boundary layer a double-exponential growth or decay is observed.

Normal mode analysis on the relaxation of an excited nitromethane molecule in argon bath

NASA Astrophysics Data System (ADS)

Rivera-Rivera, Luis; Wagner, Albert

In our previous work [J. Chem. Phys. 142, 014303 (2015)] classical molecular dynamics simulations followed in an Ar bath the relaxation of nitromethane (CH3NO2) instantaneously excited by statistically distributing 50 kcal/mol among all its internal degrees of freedom. The 300 K Ar bath was at pressures of 10 to 400 atm, a range spanning the breakdown of the isolated binary collision approximation. Both rotational and vibrational energies exhibit multi-exponential decay. This study explores mode-specific mechanisms at work in the decay process. With the separation of rotation and vibration developed by Rhee and Kim [J. Chem. Phys. 107, 1394 (1997)], one can show that the vibrational kinetic energy decomposes only into vibrational normal modes while the rotational and Coriolis energies decompose into both vibrational and rotational normal modes. Then the saved CH3NO2 positions and momenta can be converted into mode-specific energies whose decay over 1000 ps can be monitored. The results identify vibrational and rotational modes that promote/resist energy lost and drive multi-exponential behavior. Increasing pressure can be shown to increasingly interfere with post-collision IVR. The work was supported by the U.S. Department of Energy, Office of Science, Chemical Sciences, Geosciences, and Biosciences Division.

Local vibrational modes of the formic acid dimer - the strength of the double hydrogen bond

NASA Astrophysics Data System (ADS)

Kalescky, R.; Kraka, E.; Cremer, D.

2013-07-01

The 24 normal and 24 local vibrational modes of the formic acid dimer formed by two trans formic acid monomers to a ring (TT1) are analysed utilising preferentially experimental frequencies, but also CCSD(T)/CBS and ωB97X-D harmonic vibrational frequencies. The local hydrogen bond (HB) stretching frequencies are at 676 cm-1 and by this 482 and 412 cm-1 higher compared to the measured symmetric and asymmetric HB stretching frequencies at 264 and 194 cm-1. The adiabatic connection scheme between local and normal vibrational modes reveals that the lowering is due to the topology of dimer TT1, mass coupling, and avoided crossings involving the HṡṡṡOC bending modes. The HB local mode stretching force constant is related to the strength of the HB whereas the normal mode stretching force constant and frequency lead to an erroneous underestimation of the HB strength. The HB in TT1 is stabilised by electron delocalisation in the O=C-O units fostered by forming a ring via double HBs. This implies that the CO apart from the OH local stretching frequencies reflect the strength of the HB via their red or blue shifts relative to their corresponding values in trans formic acid.

Infrared spectroscopy of flavones and flavonols. Reexamination of the hydroxyl and carbonyl vibrations in relation to the interactions of flavonoids with membrane lipids

NASA Astrophysics Data System (ADS)

Baranović, Goran; Šegota, Suzana

2018-03-01

Detailed vibrational assignments for twelve flavonoids (seven flavones (flavone, 3- and 5-hydroxyflavone, chrysin, apigenin, fisetin and luteolin) and five flavonols (galangin, kaempferol, quercetin, morin and myricetin)) have been made based on own and reported experimental data and calculations at the B3LYP/6-31 + G(d,p) level of theory. All the molecules are treated in a uniform way by using the same set of redundancy-free set of internal coordinates. A generalized harmonic mode mixing is used to corroborate the vibrational characteristics of this important class of molecules. Each flavonoid molecule can be treated from the vibrational point of view as made of relatively weakly coupled chromone and phenyl part. It has been shown that the strongest band around 1600 cm- 1 need not be attributable to the Cdbnd O stretching. The way the vibrations of any of the hydroxyl groups are mixed with ring vibrations and vibrations of other neighboring hydroxyl groups is rather involved. This imposes severe limitations on any attempt to describe normal modes of a flavonol in terms of hydroxyl or carbonyl group vibrations. The role of water molecules in the appearance of flavonoid IR spectra is emphasized. Knowing for the great affinity of phosphate groups in lipids towards water, the immediate consequence is a reasonable assumption that flavonoid lipid interactions is mediated by water.

Characterization of crack growth under combined loading

NASA Technical Reports Server (NTRS)

Feldman, A.; Smith, F. W.; Holston, A., Jr.

1977-01-01

Room-temperature static and cyclic tests were made on 21 aluminum plates in the shape of a 91.4x91.4-cm Maltese cross with 45 deg flaws to develop crack growth and fracture toughness data under mixed-mode conditions. During cyclic testing, it was impossible to maintain a high proportion of shear-mode deformation on the crack tips. Cracks either branched or turned. Under static loading, cracks remained straight if shear stress intensity exceeded normal stress intensity. Mixed-mode crack growth rate data compared reasonably well with published single-mode data, and measured crack displacements agreed with the straight and branched crack analyses. Values of critical strain energy release rate at fracture for pure shear were approximately 50% higher than for pure normal opening, and there was a large reduction in normal stress intensity at fracture in the presence of high shear stress intensity. Net section stresses were well into the inelastic range when fracture occurred under high shear on the cracks.

Relativistic stellar stability - Preferred-frame effects

NASA Technical Reports Server (NTRS)

Ni, W.-T.

1974-01-01

In a previous paper, the PPN (parametrized post-Newtonian) formalism was used to analyze relativistic influences on stellar stability in nearly all metric theories of gravity. That analysis omitted all preferred-frame terms. In this paper, possible preferred-frame effects on stellar stability are examined and no new instabilities are found. Although terms linear in the preferred-frame velocity w (time-odd terms, analogous to viscosity and energy generation) change the shapes of the normal modes, their symmetry properties prevent them from changing the characteristic frequencies. Thus, no new vibrational or secular instabilities can occur. Terms quadratic in w do not change either the shapes of the normal modes or the characteristic frequencies for radial pulsations (except for the effects due to the renormalization of the gravitation constant which does not affect stability). Thus, they have no influence on radial stability. Terms quadratic in w do change both the normal modes and the characteristic frequencies of nonradial pulsations; but in the limit of a neutral mode these changes vanish.

Black phosphorus as a saturable absorber for generating mode-locked fiber laser in normal dispersion regime

NASA Astrophysics Data System (ADS)

Latiff, A. A.; Rusdi, M. F. M.; Hisyam, M. B.; Ahmad, H.; Harun, S. W.

2016-11-01

This paper reports a few-layer black phosphorus (BP) as a saturable absorber (SA) or phase-locker in generating modelocked pulses from a double-clad ytterbium-doped fiber laser (YDFL). We mechanically exfoliated the BP flakes from BP crystal through a scotch tape, and repeatedly press until the flakes thin and spread homogenously. Then, a piece of BP tape was inserted in the cavity between two fiber connectors end facet. Under 810 mW to 1320 mW pump power, stable mode-locked operation at 1085 nm with a repetition rate of 13.4 MHz is successfully achieved in normal dispersion regime. Before mode-locked operation disappears above maximum pump, the output power and pulse energy is about 80 mW and 6 nJ, respectively. This mode-locked laser produces peak power of 0.74 kW. Our work may validates BP SA as a phase-locker related to two-dimensional nanomaterials and pulsed generation in normal dispersion regime.

Harmonic Dynamics of Proteins: Normal Modes and Fluctuations in Bovine Pancreatic Trypsin Inhibitor

NASA Astrophysics Data System (ADS)

Brooks, Bernard; Karplus, Martin

1983-11-01

A normal mode analysis making use of an empirical potential function including local and nonlocal (nonbonded) interactions is performed for the bovine pancreatic trypsin inhibitor in the full conformational space of the molecule (1,740 degrees of freedom); that is, all bond lengths and angles, as well as dihedral angles, are included for the 580-atom system consisting of all heavy atoms and polar hydrogens. The heavy-atom frequency spectrum shows a dense distribution between 3 and 1,800 cm-1, with 350 modes below 216 cm-1. Most of the low-frequency modes, of which many have significant anharmonic character, are found to be delocalized over the protein. The root-mean-square amplitudes of the atomic fluctuations are calculated at 300 K from the normal modes and compared with those obtained from a solution molecular dynamics simulation based on the same potential function; very good agreement is obtained for the variation in the main-chain fluctuations as a function of residue number, though larger differences occur for the side chains. The fluctuations are generally, though not always, dominated by frequencies below 30 cm-1, in accord with the results of the dynamics simulation. The vibrational contributions to the thermodynamic properties of the protein are calculated as a function of temperature; the effects of perturbations on the spectrum, suggested for ligand or substrate binding, are examined. The analysis demonstrates that, in spite of the anharmonic contributions to the potential, a normal mode description can provide useful results concerning the internal motions of proteins.

Molecular Structures, Vibrational Spectroscopy, and Normal-Mode Analysis of M(2)(C&tbd1;CR)(4)(PMe(3))(4) Dimetallatetraynes. Observation of Strongly Mixed Metal-Metal and Metal-Ligand Vibrational Modes.

PubMed

John, Kevin D.; Miskowski, Vincent M.; Vance, Michael A.; Dallinger, Richard F.; Wang, Louis C.; Geib, Steven J.; Hopkins, Michael D.

1998-12-28

The nature of the skeletal vibrational modes of complexes of the type M(2)(C&tbd1;CR)(4)(PMe(3))(4) (M = Mo, W; R = H, Me, Bu(t)(), SiMe(3)) has been deduced. Metrical data from X-ray crystallographic studies of Mo(2)(C&tbd1;CR)(4)(PMe(3))(4) (R = Me, Bu(t)(), SiMe(3)) and W(2)(C&tbd1;CMe)(4)(PMe(3))(4) reveal that the core bond distances and angles are within normal ranges and do not differ in a statistically significant way as a function of the alkynyl substituent, indicating that their associated force constants should be similarly invariant among these compounds. The crystal structures of Mo(2)(C&tbd1;CSiMe(3))(4)(PMe(3))(4) and Mo(2)(C&tbd1;CBu(t)())(4)(PMe(3))(4) are complicated by 3-fold disorder of the Mo(2) unit within apparently ordered ligand arrays. Resonance-Raman spectra ((1)(delta-->delta) excitation, THF solution) of Mo(2)(C&tbd1;CSiMe(3))(4)(PMe(3))(4) and its isotopomers (PMe(3)-d(9), C&tbd1;CSiMe(3)-d(9), (13)C&tbd1;(13)CSiMe(3)) exhibit resonance-enhanced bands due to a(1)-symmetry fundamentals (nu(a) = 362, nu(b) = 397, nu(c) = 254 cm(-)(1) for the natural-abundance complex) and their overtones and combinations. The frequencies and relative intensities of the fundamentals are highly sensitive to isotopic substitution of the C&tbd1;CSiMe(3) ligands, but are insensitive to deuteration of the PMe(3) ligands. Nonresonance-Raman spectra (FT-Raman, 1064 nm excitation, crystalline samples) for the Mo(2)(C&tbd1;CSiMe(3))(4)(PMe(3))(4) compounds and for Mo(2)(C&tbd1;CR)(4)(PMe(3))(4) (R = H, D, Me, Bu(t)(), SiMe(3)) and W(2)(C&tbd1;CMe)(4)(PMe(3))(4) exhibit nu(a), nu(b), and nu(c) and numerous bands due to alkynyl- and phosphine-localized modes, the latter of which are assigned by comparisons to FT-Raman spectra of Mo(2)X(4)L(4) (X = Cl, Br, I; L = PMe(3), PMe(3)-d(9))(4) and Mo(2)Cl(4)(AsMe(3))(4). Valence force-field normal-coordinate calculations on the model compound Mo(2)(C&tbd1;CH)(4)P(4), using core force constants transferred from a calculation on Mo(2)Cl(4)P(4), show that nu(a), nu(b), and nu(c) arise from modes of strongly mixed nu(Mo(2)), nu(MoC), and lambda(MoCC) character. The relative intensities of the resonance-Raman bands due to nu(a), nu(b), and nu(c) reflect, at least in part, their nu(M(2)) character. In contrast, the force field shows that mixing of nu(M(2)) and nu(C&tbd1;C) is negligible. The three-mode mixing is expected to be a general feature for quadruply bonded complexes with unsaturated ligands.

Vibrational spectra from atomic fluctuations in dynamics simulations. II. Solvent-induced frequency fluctuations at femtosecond time resolution

NASA Astrophysics Data System (ADS)

Schmitz, Matthias; Tavan, Paul

2004-12-01

The midinfrared (MIR) spectra of molecules in polar solvents exhibit inhomogeneously broadened bands whose spectral positions are shifted as compared to the gas phase. The shifts are caused by interactions with structured solvation shells and the broadenings by fluctuations of these interactions. The MIR spectra can be calculated from hybrid molecular dynamics (MD) simulations, which treat the solute molecule by density functional theory and the solvent by molecular mechanics by the so-called instantaneous normal mode analysis (INMA) or by Fourier transforming the time correlation function (FTTCF) of the molecular dipole moment. In Paper I of this work [M. Schmitz and P. Tavan, J. Chem. Phys. 121, 12233 (2004)] we explored an alternative method based on generalized virial (GV) frequencies noting, however, that GV systematically underestimates frequencies. As shown by us these artifacts are caused by solvent-induced fluctuations of the (i) equilibrium geometry, (ii) force constants, and (iii) normal mode directions as well as by (iv) diagonal and (v) off-diagonal anharmonicities. Here we now show, by analyzing the time scales of fluctuations and sample MD trajectories of formaldehyde in the gas phase and in water, that all these sources of computational artifacts can be made visible by a Fourier analysis of the normal coordinates. Correspondingly, the error sources (i) and (iii)-(v) can be removed by bandpass filtering, as long as the spectral signatures of the respective effects are well separated from the fundamental band. Furthermore, the artifacts arising from effect (ii) can be strongly diminished by a time-resolved version of the GV approach (TF-GV). The TF-GV method then yields for each mode j a trajectory of the vibrational frequency ωj(t|τ) at a time resolution τ>τj, which is only limited by the corresponding oscillation time τj=2π/ωj and, thus, is in the femtosecond range. A correlation analysis of these trajectories clearly separates the librational motions from the conformational dynamics of the solvation shells and yields the inhomogeneously broadened MIR spectra, if the theory of motional narrowing is properly included. The MIR spectrum of formaldehyde in solution obtained by TF-GV agrees very well with the FTTCF result, if one applies the so-called "harmonic approximation" quantum correction factor and a temperature scaling to the FTTCF intensities. Also for INMA an excellent agreement is achieved if one disregards a slight INMA overestimate of linewidths.

Observations of the azimuthal dependence of normal mode coupling below 4 mHz at the South Pole and its nearby stations: Insights into the anisotropy beneath the Transantarctic Mountains

NASA Astrophysics Data System (ADS)

Hu, Xiao Gang

2016-08-01

Normal mode coupling pair 0S26-0T26 and 0S27-0T27 are significantly present at the South Pole station QSPA after the 2011/03/11 Mw9.1 Tohoku earthquake. In an attempt to determine the mechanisms responsible for the coupling pairs, I first investigate mode observations at 43 stations distributed along the polar great-circle path for the earthquake and observations at 32 Antarctic stations. I rule out the effect of Earth's rotation as well as the effect of global large-scale lateral heterogeneity, but argue instead for the effect of small-scale local azimuthal anisotropy in a depth extent about 300 km. The presence of quasi-Love waveform in 2-5 mHz at QSPA and its nearby stations confirms the predication. Secondly, I analyze normal mode observations at the South Pole location after 28 large earthquakes from 1998 to 2015. The result indicates that the presence of the mode coupling is azimuthal dependent, which is related to event azimuths in -46° to -18°. I also make a comparison between the shear-wave splitting measurements of previous studies and the mode coupling observations of this study, suggesting that their difference can be explained by a case that the anisotropy responsible for the mode coupling is not just below the South Pole location but located below region close to the Transantarctic Mountains (TAM). Furthermore, more signals of local azimuthal anisotropy in normal-mode observations at QSPA and SBA, such as coupling of 0S12-0T11 and vertical polarization anomaly for 0T10, confirms the existence of deep anisotropy close to TAM, which may be caused by asthenospheric mantle flow and edge convection around cratonic keel of TAM.

Users manual for coordinate generation code CRDSRA

NASA Technical Reports Server (NTRS)

Shamroth, S. J.

1985-01-01

Generation of a viable coordinate system represents an important component of an isolated airfoil Navier-Stokes calculation. The manual describes a computer code for generation of such a coordinate system. The coordinate system is a general nonorthogonal one in which high resolution normal to the airfoil is obtained in the vicinity of the airfoil surface, and high resolution along the airfoil surface is obtained in the vicinity of the airfoil leading edge. The method of generation is a constructive technique which leads to a C type coordinate grid. The method of construction as well as input and output definitions are contained herein. The computer code itself as well as a sample output is being submitted to COSMIC.

Normal-Mode Analysis of Circular DNA at the Base-Pair Level. 2. Large-Scale Configurational Transformation of a Naturally Curved Molecule.

PubMed

Matsumoto, Atsushi; Tobias, Irwin; Olson, Wilma K

2005-01-01

Fine structural and energetic details embedded in the DNA base sequence, such as intrinsic curvature, are important to the packaging and processing of the genetic material. Here we investigate the internal dynamics of a 200 bp closed circular molecule with natural curvature using a newly developed normal-mode treatment of DNA in terms of neighboring base-pair "step" parameters. The intrinsic curvature of the DNA is described by a 10 bp repeating pattern of bending distortions at successive base-pair steps. We vary the degree of intrinsic curvature and the superhelical stress on the molecule and consider the normal-mode fluctuations of both the circle and the stable figure-8 configuration under conditions where the energies of the two states are similar. To extract the properties due solely to curvature, we ignore other important features of the double helix, such as the extensibility of the chain, the anisotropy of local bending, and the coupling of step parameters. We compare the computed normal modes of the curved DNA model with the corresponding dynamical features of a covalently closed duplex of the same chain length constructed from naturally straight DNA and with the theoretically predicted dynamical properties of a naturally circular, inextensible elastic rod, i.e., an O-ring. The cyclic molecules with intrinsic curvature are found to be more deformable under superhelical stress than rings formed from naturally straight DNA. As superhelical stress is accumulated in the DNA, the frequency, i.e., energy, of the dominant bending mode decreases in value, and if the imposed stress is sufficiently large, a global configurational rearrangement of the circle to the figure-8 form takes place. We combine energy minimization with normal-mode calculations of the two states to decipher the configurational pathway between the two states. We also describe and make use of a general analytical treatment of the thermal fluctuations of an elastic rod to characterize the motions of the minicircle as a whole from knowledge of the full set of normal modes. The remarkable agreement between computed and theoretically predicted values of the average deviation and dispersion of the writhe of the circular configuration adds to the reliability in the computational approach. Application of the new formalism to the computed modes of the figure-8 provides insights into macromolecular motions which are beyond the scope of current theoretical treatments.

Conformational stability and force field of short-chain linear chlorophosphazenes: MNDO calculations, {sup 31}P NMR, vibrational spectra, and normal coordinate analyses of Cl{sub 3}PN(PCl{sub 2}N){sub n}P(O)Cl{sub 2} and [Cl{sub 3}PN(PCl{sub 2}N){sub n}PCl{sub 3}][PCl{sub 6}] (n = 1,2)

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

Bougeard, D.; Bremard, C.; De Jaeger, R.

1992-10-29

The Raman spectra of Cl{sub 3}PN(PCl{sub 2}N){pi}P(O)Cl{sub 2} and [Cl{sub 3}PN(PCl{sub 2}N){pi}PCl{sub 3}]{sup +}PCl{sub 6}{sup {minus}} (n = 1,2) were recorded in the solid and liquid states at different temperatures. The qualitative depolarization ratios were obtained in the liquid phase. A {sup 31}P NMR study for the molecular compounds showed a coalescence phenomenon near 220 K. The potential energy around the PN bonds for the Cl{sub 3}PN(PCl{sub 2}N)P(O)Cl{sub 2} molecule and [Cl{sub 3}PN(PCl{sub 2}N){sub 2}PCl{sub 3}]{sup +} cation are derived from MNDO (modified neglect of diatomic overlap) calculations. The stable conformations are found to be trans-cis for Cl{sub 3}PN(PCl{sub 2}N)P(O)Cl{submore » 2} and [Cl{sub 3}PN(PCl{sub 2}N){sub 2}PCl{sub 3}]{sup +}. The calculated structural parameters agree well with the X-ray experimental data. The frequencies obtained by normal coordinate analysis are in good agreement with the observed ones. The MNDO calculation of the harmonic force field is in reasonable agreement with the experimental values. The force constant values assigned to torsional modes around the PN bonds correspond to low barriers for the internal rotations. The easy internal rotation around the P-N and P{double_bond}N bonds can explain the flexibility of the phosphazene backbone and the elastomeric properties of the phosphazene polymers. 46 refs., 6 figs., 3 tabs.« less

A test of the Hall-MHD model: Application to low-frequency upstream waves at Venus

NASA Technical Reports Server (NTRS)

Orlowski, D. S.; Russell, C. T.; Krauss-Varban, D.; Omidi, N.

1994-01-01

Early studies suggested that in the range of parameter space where the wave angular frequency is less than the proton gyrofrequency and the plasma beta, the ratio of the thermal to magnetic pressure, is less than 1 magnetohydrodynamics provides an adequate description of the propagating modes in a plasma. However, recently, Lacombe et al. (1992) have reported significant differences between basic wave characteristics of the specific propagation modes derived from linear Vlasov and Hall-magnetohydrodynamic (MHD) theories even when the waves are only weakly damped. In this paper we compare the magnetic polarization and normalization magnetic compression ratio of ultra low frequency (ULF) upstream waves at Venus with magnetic polarization and normalized magnetic compression ratio derived from both theories. We find that while the 'kinetic' approach gives magnetic polarization and normalized magnetic compression ratio consistent with the data in the analyzed range of beta (0.5 less than beta less than 5) for the fast magnetosonic mode, the same wave characteristics derived from the Hall-MHD model strongly depend on beta and are consistent with the data only at low beta for the fast mode and at high beta for the intermediate mode.

Infrared and Raman Spectroscopy from Ab Initio Molecular Dynamics and Static Normal Mode Analysis: The C–H Region of DMSO as a Case Study

DOE PAGES

Fischer, Sean A.; Ueltschi, Tyler W.; El-Khoury, Patrick Z.; ...

2015-07-29

Carbon-hydrogen (C-H) vibration modes serve as key probes in the chemical identification of hydrocarbons and in vibrational sum-frequency generation (SFG) spectroscopy of hydrocarbons at the liquid/gas interface. Their assignments pose a challenge from a theoretical viewpoint. Here in this work, we present a detailed study of the C-H stretching region of dimethyl sulfoxide (DMSO) using a new Gaussian basis set- based ab initio molecular dynamics (AIMD) module that we have implemented in the NWChem computational chemistry program. By combining AIMD simulations and static normal mode analysis, we interpret experimental infrared and Raman spectra and explore the role of anharmonic effectsmore » in this system. Our anharmonic normal mode analysis of the in-phase and out-of-phase symmetric C-H stretching modes challenges the previous experimental assignment of the shoulder in the symmetric C-H stretching peak as an overtone or Fermi resonance. In addition, our AIMD simulations also show significant broadening of the in-phase symmetric C-H stretching resonance, which suggests that the experimentally observed shoulder is due to thermal broadening of the symmetric stretching resonance.« less

Near- and far-field investigation of dark and bright higher order resonances in square loop elements at mid-infrared wavelengths.

PubMed

Tucker, Eric; D'Archangel, Jeffrey; Boreman, Glenn

2017-03-06

Three different size gold square loop structures were fabricated as arrays on ZnS over a ground plane and designed to have absorptive fundamental, second order, and third order resonances at a wavelength of 10.6 µm and 60° off-normal. The angular dependent far-field spectral absorptivity was investigated over the mid-infrared for each size loop array. It was found that the second order modes were dark at normal incidence, but became excited at off-normal incidence, which is consistent with previous work for similar geometry structures. Furthermore, near-field measurements and simulations at a wavelength of 10.6 µm and 60° off-normal showed that the second order mode (quadrupolar) of the medium size loop yielded a near-field response similar in magnitude to the fundamental mode (dipolar) of the small size loop, which can be important for sensing related applications where both strong near-field enhancement and more uniform or less localized field is beneficial.

Characterization of the Bell-Shaped Vibratory Angular Rate Gyro

PubMed Central

Liu, Ning; Su, Zhong; Li, Qing; Fu, MengYin; Liu, Hong; Fan, JunFang

2013-01-01

The bell-shaped vibratory angular rate gyro (abbreviated as BVG) is a novel shell vibratory gyroscope, which is inspired by the Chinese traditional bell. It sensitizes angular velocity through the standing wave precession effect. The bell-shaped resonator is a core component of the BVG and looks like the millimeter-grade Chinese traditional bell, such as QianLong Bell and Yongle Bell. It is made of Ni43CrTi, which is a constant modulus alloy. The exciting element, control element and detection element are uniformly distributed and attached to the resonator, respectively. This work presents the design, analysis and experimentation on the BVG. It is most important to analyze the vibratory character of the bell-shaped resonator. The strain equation, internal force and the resonator's equilibrium differential equation are derived in the orthogonal curvilinear coordinate system. When the input angular velocity is existent on the sensitive axis, an analysis of the vibratory character is performed using the theory of thin shells. On this basis, the mode shape function and the simplified second order normal vibration mode dynamical equation are obtained. The coriolis coupling relationship about the primary mode and secondary mode is established. The methods of the signal processing and control loop are presented. Analyzing the impact resistance property of the bell-shaped resonator, which is compared with other shell resonators using the Finite Element Method, demonstrates that BVG has the advantage of a better impact resistance property. A reasonable means of installation and a prototypal gyro are designed. The gyroscopic effect of the BVG is characterized through experiments. Experimental results show that the BVG has not only the advantages of low cost, low power, long work life, high sensitivity, and so on, but, also, of a simple structure and a better impact resistance property for low and medium angular velocity measurements. PMID:23966183

Characterization of the bell-shaped vibratory angular rate gyro.

PubMed

Liu, Ning; Su, Zhong; Li, Qing; Fu, MengYin; Liu, Hong; Fan, JunFang

2013-08-07

The bell-shaped vibratory angular rate gyro (abbreviated as BVG) is a novel shell vibratory gyroscope, which is inspired by the Chinese traditional bell. It sensitizes angular velocity through the standing wave precession effect. The bell-shaped resonator is a core component of the BVG and looks like the millimeter-grade Chinese traditional bell, such as QianLong Bell and Yongle Bell. It is made of Ni43CrTi, which is a constant modulus alloy. The exciting element, control element and detection element are uniformly distributed and attached to the resonator, respectively. This work presents the design, analysis and experimentation on the BVG. It is most important to analyze the vibratory character of the bell-shaped resonator. The strain equation, internal force and the resonator's equilibrium differential equation are derived in the orthogonal curvilinear coordinate system. When the input angular velocity is existent on the sensitive axis, an analysis of the vibratory character is performed using the theory of thin shells. On this basis, the mode shape function and the simplified second order normal vibration mode dynamical equation are obtained. The coriolis coupling relationship about the primary mode and secondary mode is established. The methods of the signal processing and control loop are presented. Analyzing the impact resistance property of the bell-shaped resonator, which is compared with other shell resonators using the Finite Element Method, demonstrates that BVG has the advantage of a better impact resistance property. A reasonable means of installation and a prototypal gyro are designed. The gyroscopic effect of the BVG is characterized through experiments. Experimental results show that the BVG has not only the advantages of low cost, low power, long work life, high sensitivity, and so on, but, also, of a simple structure and a better impact resistance property for low and medium angular velocity measurements.

Velocity field calculation for non-orthogonal numerical grids

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

Flach, G. P.

2015-03-01

Computational grids containing cell faces that do not align with an orthogonal (e.g. Cartesian, cylindrical) coordinate system are routinely encountered in porous-medium numerical simulations. Such grids are referred to in this study as non-orthogonal grids because some cell faces are not orthogonal to a coordinate system plane (e.g. xy, yz or xz plane in Cartesian coordinates). Non-orthogonal grids are routinely encountered at the Savannah River Site in porous-medium flow simulations for Performance Assessments and groundwater flow modeling. Examples include grid lines that conform to the sloping roof of a waste tank or disposal unit in a 2D Performance Assessment simulation,more » and grid surfaces that conform to undulating stratigraphic surfaces in a 3D groundwater flow model. Particle tracking is routinely performed after a porous-medium numerical flow simulation to better understand the dynamics of the flow field and/or as an approximate indication of the trajectory and timing of advective solute transport. Particle tracks are computed by integrating the velocity field from cell to cell starting from designated seed (starting) positions. An accurate velocity field is required to attain accurate particle tracks. However, many numerical simulation codes report only the volumetric flowrate (e.g. PORFLOW) and/or flux (flowrate divided by area) crossing cell faces. For an orthogonal grid, the normal flux at a cell face is a component of the Darcy velocity vector in the coordinate system, and the pore velocity for particle tracking is attained by dividing by water content. For a non-orthogonal grid, the flux normal to a cell face that lies outside a coordinate plane is not a true component of velocity with respect to the coordinate system. Nonetheless, normal fluxes are often taken as Darcy velocity components, either naively or with accepted approximation. To enable accurate particle tracking or otherwise present an accurate depiction of the velocity field for a non-orthogonal grid, Darcy velocity components are rigorously derived in this study from normal fluxes to cell faces, which are assumed to be provided by or readily computed from porous-medium simulation code output. The normal fluxes are presumed to satisfy mass balances for every computational cell, and if so, the derived velocity fields are consistent with these mass balances. Derivations are provided for general two-dimensional quadrilateral and three-dimensional hexagonal systems, and for the commonly encountered special cases of perfectly vertical side faces in 2D and 3D and a rectangular footprint in 3D.« less

Does the cerebellum initiate movement?

PubMed

Thach, W T

2014-02-01

Opinion is divided on what the exact function of the cerebellum is. Experiments are summarized that support the following views: (1) the cerebellum is a combiner of multiple movement factors; (2) it contains anatomically fixed permanent focal representation of individual body parts (muscles and segments) and movement modes (e.g., vestibular driven vs. cognitive driven); (3) it contains flexible changing representations/memory of physical properties of the body parts including muscle strength, segment inertia, joint viscosity, and segmental interaction torques (dynamics); (4) it contains mechanisms for learning and storage of the properties in item no. 3 through trial-and-error practice; (5) it provides for linkage of body parts, motor modes, and motordynamics via the parallel fiber system; (6) it combines and integrates the many factors so as to initiate coordinated movements of the many body parts; (7) it is thus enabled to play the unique role of initiating coordinated movements; and (8) this unique causative role is evidenced by the fact that: (a) electrical stimulation of the cerebellum can initiate compound coordinated movements; (b) in naturally initiated compound movements, cerebellar discharge precedes that in downstream target structures such as motor cerebral cortex; and (c) cerebellar ablation abolishes the natural production of compound movements in the awake alert individuals.

Time simulation of flutter with large stiffness changes

NASA Technical Reports Server (NTRS)

Karpel, M.; Wieseman, C. D.

1992-01-01

Time simulation of flutter, involving large local structural changes, is formulated with a state-space model that is based on a relatively small number of generalized coordinates. Free-free vibration modes are first calculated for a nominal finite-element model with relatively large fictitious masses located at the area of structural changes. A low-frequency subset of these modes is then transformed into a set of structural modal coordinates with which the entire simulation is performed. These generalized coordinates and the associated oscillatory aerodynamic force coefficient matrices are used to construct an efficient time-domain, state-space model for basic aeroelastic case. The time simulation can then be performed by simply changing the mass, stiffness and damping coupling terms when structural changes occur. It is shown that the size of the aeroelastic model required for time simulation with large structural changes at a few a priori known locations is similar to that required for direct analysis of a single structural case. The method is applied to the simulation of an aeroelastic wind-tunnel model. The diverging oscillations are followed by the activation of a tip-ballast decoupling mechanism that stabilizes the system but may cause significant transient overshoots.

Time simulation of flutter with large stiffness changes

NASA Technical Reports Server (NTRS)

Karpel, Mordechay; Wieseman, Carol D.

1992-01-01

Time simulation of flutter, involving large local structural changes, is formulated with a state-space model that is based on a relatively small number of generalized coordinates. Free-free vibration modes are first calculated for a nominal finite-element model with relatively large fictitious masses located at the area of structural changes. A low-frequency subset of these modes is then transformed into a set of structural modal coordinates with which the entire simulation is performed. These generalized coordinates and the associated oscillatory aerodynamic force coefficient matrices are used to construct an efficient time-domain, state-space model for a basic aeroelastic case. The time simulation can then be performed by simply changing the mass, stiffness, and damping coupling terms when structural changes occur. It is shown that the size of the aeroelastic model required for time simulation with large structural changes at a few apriori known locations is similar to that required for direct analysis of a single structural case. The method is applied to the simulation of an aeroelastic wind-tunnel model. The diverging oscillations are followed by the activation of a tip-ballast decoupling mechanism that stabilizes the system but may cause significant transient overshoots.

Traction-free vibrations of finite trigonal elastic cylinders.

PubMed

Heyliger, Paul R; Johnson, Ward L

2003-04-01

The unrestrained, traction-free vibrations of finite elastic cylinders with trigonal material symmetry are studied using two approaches, based on the Ritz method, which formulate the weak form of the equations of motion in cylindrical and rectangular coordinates. Elements of group theory are used to divide approximation functions into orthogonal subsets, thus reducing the size of the computational problem and classifying the general symmetries of the vibrational modes. Results for the special case of an isotropic cylinder are presented and compared with values published by other researchers. For the isotropic case, the relative accuracy of the formulations in cylindrical and rectangular coordinates can be evaluated, because exact analytical solutions are known for the torsional modes. The calculation in cylindrical coordinates is found to be more accurate for a given number of terms in the series approximation functions. For a representative trigonal material, langatate, calculations of the resonant frequencies and the sensitivity of the frequencies on each of the elastic constants are presented. The dependence on geometry (ratio of length to diameter) is briefly explored. The special case of a transversely isotropic cylinder (with the elastic stiffness C14 equal to zero) is also considered.

Coordination strategies for limb forces during weight-bearing locomotion in normal rats, and in rats spinalized as neonates

PubMed Central

Giszter, Simon F; Davies, Michelle R; Graziani, Virginia

2010-01-01

Some rats spinally transected as neonates (ST rats) achieve weight-supporting independent locomotion. The mechanisms of coordinated hindlimb weight support in such rats are not well understood. To examine these in such ST rats and normal rats, rats with better than 60% of weight supported steps on a treadmill as adults were trained to cross an instrumented runway. Ground reaction forces, coordination of hindlimb and forelimb forces and the motions of the center of pressure were assessed. Normal rats crossed the runway with a diagonal trot. On average hindlimbs bore about 80% of the vertical load carried by forelimbs, although this varied. Forelimbs and hindlimb acted synergistically to generate decelerative and propulsive rostrocaudal forces, which averaged 15% of body weight with maximums of 50% . Lateral forces were very small (<8% of body weight). Center of pressure progressed in jumps along a straight line with mean lateral deviations <1 cm. ST rats hindlimbs bore about 60% of the vertical load of forelimbs, significantly less compared to intact (p<0.05). ST rats showed similar mean rostrocaudal forces, but with significantly larger maximum fluctuations of up to 80% of body weight (p<0.05). Joint force-plate recordings showed forelimbs and hindlimb rostrocaudal forces in ST rats were opposing and significantly different from intact rats (p<0.05). Lateral forces were ~20% of body weight and significantly larger than in normal rats (p<0.05). Center of pressure zig-zagged, with mean lateral deviations of ~ 2cm and a significantly larger range (p<0.05). The haunches were also observed to roll more than normal rats. The locomotor strategy of injured rats using limbs in opposition was presumably less efficient but their complex gait was statically stable. Because forelimbs and hindlimbs acted in opposition, the trunk was held compressed. Force coordination was likely managed largely by the voluntary control in forelimbs and trunk. PMID:18612631

catena-Poly[[[4,6-bis­(2-pyrid­yl)-1,3,5-triazin-2-olato]copper(II)]-μ-chlorido

PubMed Central

Cao, Man-Li

2011-01-01

The title compound, [Cu(C13H8N5O)Cl]n, has a chain structure parallel to [100] with Cu2+ cations in a trigonal–bipyramidal coordination environment. The ligand adopts a tridentate tripyridyl coordination mode and a chloride ion acts as a bridge. The chains are linked via weak C—H⋯O and C—H⋯Cl hydrogen bonds into a three-dimensional supra­molecular network. PMID:21754632

Homoclinic tangle of the ideal separatrix in the DIII-D tokamak from (30, 10) + (40, 10) perturbation

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

Punjabi, Alkesh

Trajectories of magnetic field lines are a 1½ degree of freedom Hamiltonian system. The perturbed separatrix in a divertor tokamak is radically different from the unperturbed one. This is because magnetic asymmetries cause the separatrix to form extremely complicated structures called homoclinic tangles. The shape of flux surfaces in the edge region of divertor tokamaks such as the DIII (J. L. Luxon and L. G. Davis, Fusion Technol. 8, 441 (1985)) is fundamentally different from near-circular. Recently, a new method is developed to calculate the homoclinic tangle and lobes of the separatrix of divertor tokamaks in physical space (A. Punjabimore » and A. Boozer, Phys. Lett. A 378, 2410 (2014)). This method is based on three elements: preservation of the two invariants—symplectic and topological neighborhood—and a new set of canonical coordinates called the natural canonical coordinates. The very complicated shape of edge surfaces can be represented very accurately and very realistically in these new coordinates (A. Punjabi and H. Ali, Phys. Plasmas 15, 122502 (2008); A. Punjabi, Nucl. Fusion 49, 115020 (2009)). A symplectic map in the new coordinates can advance the separatrix manifold forward and backward in time. Every time the two manifolds meet in a fixed poloidal plane, they intersect and form homoclinic tangle to preserve the two invariants. The new coordinates can be mapped to physical space and the dynamical evolution of the homoclinic tangle can be seen and pictured in physical space. Here, the new method is applied to the DIII-D tokamak to study the basic features of the homoclinic tangle of the unperturbed separatrix from two Fourier components, which represent the peeling-ballooning modes of equal amplitude and no radial dependence, and the results are analyzed. Homoclinic tangle has a very complicated structure and becomes extremely complicated for as the lines take more toroidal turns, especially near the X-point. Homoclinic tangle is the most complicated near the X-point and forms the largest lobes there. On average, the field lines cover a distance of about 9 m per turn. Poloidal rotation of the lines has large gradients in the poloidal direction. The average normal displacement of the lines on the separatrix varies from 5 mm to 7 cm. Average outward displacement of the lines is considerably larger than the inward displacement; however, on the average more lines are displaced inside than outside of the separatrix. The field line diffusion normal to the separatrix has extremely wide variation and very large poloidal gradients. Half of all the lines are lost in less than 6 turns. Complicated electric potentials will be required to maintain the neutrality of the plasma, and the E × B drifts from these fields can modify plasma confinement and influence the edge physics (A. Punjabi and A. Boozer, Phys. Lett. A 378, 2410 (2014))« less

Homoclinic tangle of the ideal separatrix in the DIII-D tokamak from (30, 10) + (40, 10) perturbation

NASA Astrophysics Data System (ADS)

Punjabi, Alkesh

2014-12-01

Trajectories of magnetic field lines are a 1½ degree of freedom Hamiltonian system. The perturbed separatrix in a divertor tokamak is radically different from the unperturbed one. This is because magnetic asymmetries cause the separatrix to form extremely complicated structures called homoclinic tangles. The shape of flux surfaces in the edge region of divertor tokamaks such as the DIII (J. L. Luxon and L. G. Davis, Fusion Technol. 8, 441 (1985)) is fundamentally different from near-circular. Recently, a new method is developed to calculate the homoclinic tangle and lobes of the separatrix of divertor tokamaks in physical space (A. Punjabi and A. Boozer, Phys. Lett. A 378, 2410 (2014)). This method is based on three elements: preservation of the two invariants—symplectic and topological neighborhood—and a new set of canonical coordinates called the natural canonical coordinates. The very complicated shape of edge surfaces can be represented very accurately and very realistically in these new coordinates (A. Punjabi and H. Ali, Phys. Plasmas 15, 122502 (2008); A. Punjabi, Nucl. Fusion 49, 115020 (2009)). A symplectic map in the new coordinates can advance the separatrix manifold forward and backward in time. Every time the two manifolds meet in a fixed poloidal plane, they intersect and form homoclinic tangle to preserve the two invariants. The new coordinates can be mapped to physical space and the dynamical evolution of the homoclinic tangle can be seen and pictured in physical space. Here, the new method is applied to the DIII-D tokamak to study the basic features of the homoclinic tangle of the unperturbed separatrix from two Fourier components, which represent the peeling-ballooning modes of equal amplitude and no radial dependence, and the results are analyzed. Homoclinic tangle has a very complicated structure and becomes extremely complicated for as the lines take more toroidal turns, especially near the X-point. Homoclinic tangle is the most complicated near the X-point and forms the largest lobes there. On average, the field lines cover a distance of about 9 m per turn. Poloidal rotation of the lines has large gradients in the poloidal direction. The average normal displacement of the lines on the separatrix varies from 5 mm to 7 cm. Average outward displacement of the lines is considerably larger than the inward displacement; however, on the average more lines are displaced inside than outside of the separatrix. The field line diffusion normal to the separatrix has extremely wide variation and very large poloidal gradients. Half of all the lines are lost in less than 6 turns. Complicated electric potentials will be required to maintain the neutrality of the plasma, and the E × B drifts from these fields can modify plasma confinement and influence the edge physics (A. Punjabi and A. Boozer, Phys. Lett. A 378, 2410 (2014)).

[Coupling coordinated development of ecological-economic system in Loess Plateau].

PubMed

Zhang, Qing-Feng; Wu, Fa-Qi; Wang, Li; Wang, Jian

2011-06-01

Based on system theory, a coupling coordinated development model of ecological-economic system in Loess Plateau was established, and the evaluation criteria and basic types of the coordinated development of the ecological-economic system were proposed. The county-level coupling coordinated development of the ecological-economic system was also discussed, based on the local characteristics. The interactions between the ecological and economic systems in Loess Plateau could be divided into four stages, i.e., seriously disordered development stage, mild-disordered development stage, low-level coordinated development stage, and high level well-coordinated development stage. At each stage, there existed a cyclic process of profit and loss-antagonist-running-dominant-synchronous development. The coupling development degree of the ecological-economic system in Loess Plateau was overall at a lower level, being about 62.7% of the counties at serious disorder, 30.1% of the counties at mild disorder, and 7.1% of the counties at low but coordinated level. The coupling development degree based on the model established in this study could better reflect the current social-economic and ecological environment situations, especially the status of coordination. To fully understand the coupling of ecological-economic system and to adopt appropriate development mode would be of significance to promote the county-level coordinated development in Loess Plateau.

Strain partitioning and deformation mode analysis of the normal faults at Red Mountain, Birmingham, Alabama

NASA Astrophysics Data System (ADS)

Wu, Schuman

1989-12-01

In a low-temperature environment, the thin-section scale rock-deformation mode is primarily a function of confining pressure and total strain at geological strain rates. A deformation mode diagram is constructed from published experimental data by plotting the deformation mode on a graph of total strain versus the confining pressure. Four deformation modes are shown on the diagram: extensional fracturing, mesoscopic faulting, incipient faulting, and uniform flow. By determining the total strain and the deformation mode of a naturally deformed sample, the confining pressure and hence the depth at which the rock was deformed can be evaluated. The method is applied to normal faults exposed on the gently dipping southeast limb of the Birmingham anticlinorium in the Red Mountain expressway cut in Birmingham, Alabama. Samples of the Ordovician Chickamauga Limestone within and adjacent to the faults contain brittle structures, including mesoscopic faults and veins, and ductile deformation features including calcite twins, intergranular and transgranular pressure solution, and deformed burrows. During compaction, a vertical shortening of about 45 to 80% in shale is indicated by deformed burrows and relative compaction of shale to burrows, about 6% in limestone by stylolites. The normal faults formed after the Ordovician rocks were consolidated because the faults and associated veins truncate the deformed burrows and stylolites, which truncate the calcite cement. A total strain of 2.0% was caused by mesoscopic faults during normal faulting. A later homogenous deformation, indicated by the calcite twins in veins, cement and fossil fragments, has its major principal shortening strain in the dip direction at a low angle (about 22°) to bedding. The strain magnitude is about 2.6%. By locating the observed data on the deformation mode diagram, it is found that the normal faulting characterized by brittle deformation occurred under low confining pressure (< 18 MPa) at shallow depth (< 800 m), and the homogenous horizontal compression characterized by uniform flow occurred under higher confining pressure (at least 60 MPa) at greater depth (> 2.5 km).

Wisconsin Card Sorting Test Performance in Children with Developmental Coordination Disorder

ERIC Educational Resources Information Center

Wuang, Yee-Pay; Su, Chwen-Yng; Su, Jui-Hsing

2011-01-01

The primary purpose of this study was to investigate and compare the executive functions measured by the Wisconsin Card Sorting Test (WCST) between children with developmental coordination disorder (DCD) and age-matched normal controls. A second purpose was to examine the relations between executive functions and school functions in DCD children.…

An interpretation of a mysterious 3.0- to 4.6-kHz emission band observed on Voyager 2 near Neptune

NASA Technical Reports Server (NTRS)

Sonwalkar, Vikas S.; Inan, Umran S.; Bell, Timothy F.

1995-01-01

A whistler mode interpretation is provided for the narrowband signal (f approx. 3 - 4.6 kHz, Delta f approx. 200 - 800 Hz) detected by the plasma wave instrument on Voyager 2 during its encounter with Neptune. Our analysis indicates that this signal may have been generated in a limited spatial region and that it propagated to other regions of the Neptunian magnetosphere in the nonducted whistler mode with wave normal vectors lying close to the whistler mode resonance cone. The observed frequency variation of the emission along the Voyager 2 trajectory is consistent with this interpretation. The source location is estimated to be near the magnetic equator at L approx. 4 and dipole longitude of 111 deg W (260 deg W longitude in Neptune coordinate system). The source frequency and bandwidth are estimated to be 3.6 kHz and 300 Hz, respectively. The waves most likely would have been generated by energetic electrons with 2- to 20-keV parallel energy via a gyroresonance mechanism. Our interpretation of the narrowband emissions places the following limits on the Neptunian thermal plasma density and temperature: (1) N(sub e, min) greater than 0.16 el/cu cm for 1.2 R(sub N) less than R less than 5 R(sub N), (2) N(sub e, max) = 597.5/cu cm at R - 1.3 R(sub N), (3) T(sub e, max) less than 500-1000 K at R approx. 5 R(sub N). It is also possible that the weak UV aurora observed near Neptune could have been caused by the precipitation of energetic particles by the narrowband emission as a result of wave particle interactions.

Recent Changes in Pgopher: a General Purpose Program for Simulating Rotational Structure

NASA Astrophysics Data System (ADS)

Western, Colin

2010-06-01

Key features of the PGOPHER program include the simulation and fitting of the rotational structure of linear molecules and symmetric and asymmetric tops, including effects due to unpaired electrons and nuclear spin. The program is written to be as general as possible, and can handle many effects such as multiple interacting states, predissociation and multiphoton transitions. It is designed to be easy to use, with a flexible graphical user interface. PGOPHER has been released as an open source program, and can be freely downloaded from the website at http://pgopher.chm.bris.ac.uk. Recent additions include a mode which allows the calculation of vibrational energy levels starting from a harmonic model and the multidimensional Franck-Condon factors required to calculate intensities of vibronic transitions. PGOPHER takes account of both the displacement along normal co-ordinates and mixing between modes (the Duschinsky effect). l matrices produced from ab initio programs can be directly read by PGOPHER or the mode displacements and mixing can be fit to observed spectra. In addition the effects of external electric and/or magnetic fields can now be calculated, including plots of energy level against electric field suitable for predicting Stark deceleration, focussing and trapping of molecules. The figure shows a typical plot, showing the electric field tuning of the M = 0 levels of 202, 111 and 110 levels of (NO)_2. Other new features include fits to combination differences, simulation of the Doppler split peak typical of Fourier transform microwave spectroscopy, specifying a nuclear spin temperature independent of rotational temperature and interactive adjustment of parameter values with the mouse in addition to typing values.

Coordinated Freeway and Arterial Operations Handbook

DOT National Transportation Integrated Search

2006-05-01

Managing and operating freeways and adjacent arterials in a proactive and comprehensive manner, from a system user's perspective, is a major step toward operating all modes of the transportation system at maximum efficiency. The focus of this guide i...

Evaluation of diaphragmatic motion in normal and diaphragmatic paralyzed dogs using M-mode ultrasonography.

PubMed

Choi, Mihyun; Lee, Namsoon; Kim, Ahyoung; Keh, Seoyeon; Lee, Jinsoo; Kim, Hyunwook; Choi, Mincheol

2014-01-01

Diagnosis of unilateral diaphragmatic paralysis in dogs is currently based on fluoroscopic detection of unequal movement between the crura. Bilateral paralysis may be more difficult to confirm with fluoroscopy because diaphragmatic movement is sometimes produced by compensatory abdominal muscle contractions. The purpose of this study was to develop a new method to evaluate diaphragmatic movement using M-mode ultrasonography and to describe findings for normal and diaphragmatic paralyzed dogs. Fifty-five clinically normal dogs and two dogs with diaphragmatic paralysis were recruited. Thoracic radiographs were acquired for all dogs and fluoroscopy studies were also acquired for clinically affected dogs. Two observers independently measured diaphragmatic direction of motion and amplitude of excursion using M-mode ultrasonography for dogs meeting study inclusion criteria. Eight of the clinically normal dogs were excluded due to abnormal thoracic radiographic findings. For the remaining normal dogs, the lower limit values of diaphragmatic excursion were 2.85-2.98 mm during normal breathing. One dog with bilateral diaphragmatic paralysis showed paradoxical movement of both crura at the end of inspiration. One dog with unilateral diaphragmatic paralysis had diaphragmatic excursion values of 2.00 ± 0.42 mm on the left side and 4.05 ± 1.48 mm on the right side. The difference between left and right diaphragmatic excursion values was 55%. Findings indicated that M-mode ultrasonography is a relatively simple and objective method for measuring diaphragmatic movement in dogs. Future studies are needed in a larger number of dogs with diaphragmatic paralysis to determine the diagnostic sensitivity of this promising new technique. © 2013 American College of Veterinary Radiology.

“A manager in the minds of doctors:” a comparison of new modes of control in European hospitals

PubMed Central

2013-01-01

Background Hospital governance increasingly combines management and professional self-governance. This article maps the new emergent modes of control in a comparative perspective and aims to better understand the relationship between medicine and management as hybrid and context-dependent. Theoretically, we critically review approaches into the managerialism-professionalism relationship; methodologically, we expand cross-country comparison towards the meso-level of organisations; and empirically, the focus is on processes and actors in a range of European hospitals. Methods The research is explorative and was carried out as part of the FP7 COST action IS0903 Medicine and Management, Working Group 2. Comprising seven European countries, the focus is on doctors and public hospitals. We use a comparative case study design that primarily draws on expert information and document analysis as well as other secondary sources. Results The findings reveal that managerial control is not simply an external force but increasingly integrated in medical professionalism. These processes of change are relevant in all countries but shaped by organisational settings, and therefore create different patterns of control: (1) ‘integrated’ control with high levels of coordination and coherent patterns for cost and quality controls; (2) ‘partly integrated’ control with diversity of coordination on hospital and department level and between cost and quality controls; and (3) ‘fragmented’ control with limited coordination and gaps between quality control more strongly dominated by medicine, and cost control by management. Conclusions Our comparison highlights how organisations matter and brings the crucial relevance of ‘coordination’ of medicine and management across the levels (hospital/department) and the substance (cost/quality-safety) of control into perspective. Consequently, coordination may serve as a taxonomy of emergent modes of control, thus bringing new directions for cost-efficient and quality-effective hospital governance into perspective. PMID:23819578

Full-vectorial finite element method in a cylindrical coordinate system for loss analysis of photonic wire bends

NASA Astrophysics Data System (ADS)

Kakihara, Kuniaki; Kono, Naoya; Saitoh, Kunimasa; Koshiba, Masanori

2006-11-01

This paper presents a new full-vectorial finite-element method in a local cylindrical coordinate system, to effectively analyze bending losses in photonic wires. The discretization is performed in the cross section of a three-dimensional curved waveguide, using hybrid edge/nodal elements. The solution region is truncated by anisotropic, perfectly matched layers in the cylindrical coordinate system, to deal properly with leaky modes of the waveguide. This approach is used to evaluate bending losses in silicon wire waveguides. The numerical results of the present approach are compared with results calculated with an equivalent straight waveguide approach and with reported experimental data. These comparisons together demonstrate the validity of the present approach based on the cylindrical coordinate system and also clarifies the limited validity of the equivalent straight waveguide approximation.

[2D correlation spectral study of a coordination polymer [Eu(PCPOA)3 (H2O)]n].

PubMed

Sun, Rui-qing; Zhang, Han-hui; Cao, Yan-ning; Chen, Yi-ping; Yang, Qi-yu; Wang, Zhi-yang

2007-05-01

A novel two dimensional coordination polymer [Eu(PCPOA)3 (H2O)], was synthesized under hydrothermal condition. Based on the determination of the structure, the 2D correlation FTIR spectra with the perturbation of magnetism and the 2D correlation fluorescence spectra with the perturbation of temperature were investigated. The energy bonds were calculated using CASTEP Program of Material studio. The Europium ions are nine-coordinated and the ligands adopted two different modes to connect the Eu3+ ions to 2D layer structure. The study of the 2D-FTIR reveals that the carboxylates coordinate with the center ions not only as monodentate, but also as bidentate chelate. The 2D fluorescence spectra indicates that the transition of (5)D0-->(7)F2 is influenced intensively by the perturbation of temperature.

Collective-Goldstone-mode-induced ultralow lattice thermal conductivity in Sn-filled skutterudite SnFe4Sb12

NASA Astrophysics Data System (ADS)

Fu, Yuhao; He, Xin; Zhang, Lijun; Singh, David J.

2018-01-01

We demonstrate that the concept of Goldstone bosons can be exploited for phonon control and thermal conductivity reduction of materials. By studying lattice dynamics of the Sn filled skutterudite SnFe4Sb12 , we find Sn off-centers in its coordination cage in contrast to the common rare earth fillers. This leads to low-frequency Goldstone-like modes below 1 THz associated mainly with Sn motions. Importantly, these involve collective motion of other atoms, especially Sb, in the host skutterudite lattice. The optical modes transversing to the Sn off-centering direction are identified as Goldstone type modes in association with a three-dimensional Mexican-hat-like potential energy surface. The interaction of these collective Goldstone modes with the host heat-carrying phonons is shown to lead to ultralow lattice thermal conductivity.

Biomechanical measurements of stiffness and strength for five types of whole human and artificial humeri.

PubMed

Aziz, Mina S R; Nicayenzi, Bruce; Crookshank, Meghan C; Bougherara, Habiba; Schemitsch, Emil H; Zdero, Radovan

2014-05-01

The human humerus is the third largest longbone and experiences 2-3% of all fractures. Yet, almost no data exist on its intact biomechanical properties, thus preventing researchers from obtaining a full understanding of humerus behavior during injury and after being repaired with fracture plates and nails. The aim of this experimental study was to compare the biomechanical stiffness and strength of "gold standard" fresh-frozen humeri to a variety of humerus models. A series of five types of intact whole humeri were obtained: human fresh-frozen (n = 19); human embalmed (n = 18); human dried (n = 15); artificial "normal" (n = 12); and artificial "osteoporotic" (n = 12). Humeri were tested under "real world" clinical loading modes for shear stiffness, torsional stiffness, cantilever bending stiffness, and cantilever bending strength. After removing geometric effects, fresh-frozen results were 585.8 ± 181.5 N/mm2 (normalized shear stiffness); 3.1 ± 1.1 N/(mm2 deg) (normalized torsional stiffness); 850.8 ± 347.9 N/mm2 (normalized cantilever stiffness); and 8.3 ± 2.7 N/mm2 (normalized cantilever strength). Compared to fresh-frozen values, statistical equivalence (p ≥ 0.05) was obtained for all four test modes (embalmed humeri), 1 of 4 test modes (dried humeri), 1 of 4 test modes (artificial "normal" humeri), and 1 of 4 test modes (artificial "osteoporotic" humeri). Age and bone mineral density versus experimental results had Pearson linear correlations ranging from R = -0.57 to 0.80. About 77% of human humeri failed via a transverse or oblique distal shaft fracture, whilst 88% of artificial humeri failed with a mixed transverse + oblique fracture. To date, this is the most comprehensive study on the biomechanics of intact human and artificial humeri and can assist researchers to choose an alternate humerus model that can substitute for fresh-frozen humeri.

Evaluation of MARC for the analysis of rotating composite blades

NASA Technical Reports Server (NTRS)

Bartos, Karen F.; Ernst, Michael A.

1993-01-01

The suitability of the MARC code for the analysis of rotating composite blades was evaluated using a four-task process. A nonlinear displacement analysis and subsequent eigenvalue analysis were performed on a rotating spring mass system to ensure that displacement-dependent centrifugal forces were accounted for in the eigenvalue analysis. Normal modes analyses were conducted on isotropic plates with various degrees of twist to evaluate MARC's ability to handle blade twist. Normal modes analyses were conducted on flat composite plates to validate the newly developed coupled COBSTRAN-MARC methodology. Finally, normal modes analyses were conducted on four composite propfan blades that were designed, analyzed, and fabricated at NASA Lewis Research Center. Results were compared with experimental data. The research documented herein presents MARC as a viable tool for the analysis of rotating composite blades.

Evaluation of MARC for the analysis of rotating composite blades

NASA Astrophysics Data System (ADS)

Bartos, Karen F.; Ernst, Michael A.

1993-03-01

The suitability of the MARC code for the analysis of rotating composite blades was evaluated using a four-task process. A nonlinear displacement analysis and subsequent eigenvalue analysis were performed on a rotating spring mass system to ensure that displacement-dependent centrifugal forces were accounted for in the eigenvalue analysis. Normal modes analyses were conducted on isotropic plates with various degrees of twist to evaluate MARC's ability to handle blade twist. Normal modes analyses were conducted on flat composite plates to validate the newly developed coupled COBSTRAN-MARC methodology. Finally, normal modes analyses were conducted on four composite propfan blades that were designed, analyzed, and fabricated at NASA Lewis Research Center. Results were compared with experimental data. The research documented herein presents MARC as a viable tool for the analysis of rotating composite blades.

Calculation of normal modes of the closed waveguides in general vector case

NASA Astrophysics Data System (ADS)

Malykh, M. D.; Sevastianov, L. A.; Tiutiunnik, A. A.

2018-04-01

The article is devoted to the calculation of normal modes of the closed waveguides with an arbitrary filling ɛ, μ in the system of computer algebra Sage. Maxwell equations in the cylinder are reduced to the system of two bounded Helmholtz equations, the notion of weak solution of this system is given and then this system is investigated as a system of ordinary differential equations. The normal modes of this system are an eigenvectors of a matrix pencil. We suggest to calculate the matrix elements approximately and to truncate the matrix by usual way but further to solve the truncated eigenvalue problem exactly in the field of algebraic numbers. This approach allows to keep the symmetry of the initial problem and in particular the multiplicity of the eigenvalues. In the work would be presented some results of calculations.

Modeling and simulation for fewer-axis grinding of complex surface

NASA Astrophysics Data System (ADS)

Li, Zhengjian; Peng, Xiaoqiang; Song, Ci

2017-10-01

As the basis of fewer-axis grinding of complex surface, the grinding mathematical model is of great importance. A mathematical model of the grinding wheel was established, and then coordinate and normal vector of the wheel profile could be calculated. Through normal vector matching at the cutter contact point and the coordinate system transformation, the grinding mathematical model was established to work out the coordinate of the cutter location point. Based on the model, interference analysis was simulated to find out the right position and posture of workpiece for grinding. Then positioning errors of the workpiece including the translation positioning error and the rotation positioning error were analyzed respectively, and the main locating datum was obtained. According to the analysis results, the grinding tool path was planned and generated to grind the complex surface, and good form accuracy was obtained. The grinding mathematical model is simple, feasible and can be widely applied.

A new position measurement system using a motion-capture camera for wind tunnel tests.

PubMed

Park, Hyo Seon; Kim, Ji Young; Kim, Jin Gi; Choi, Se Woon; Kim, Yousok

2013-09-13

Considering the characteristics of wind tunnel tests, a position measurement system that can minimize the effects on the flow of simulated wind must be established. In this study, a motion-capture camera was used to measure the displacement responses of structures in a wind tunnel test, and the applicability of the system was tested. A motion-capture system (MCS) could output 3D coordinates using two-dimensional image coordinates obtained from the camera. Furthermore, this remote sensing system had some flexibility regarding lab installation because of its ability to measure at relatively long distances from the target structures. In this study, we performed wind tunnel tests on a pylon specimen and compared the measured responses of the MCS with the displacements measured with a laser displacement sensor (LDS). The results of the comparison revealed that the time-history displacement measurements from the MCS slightly exceeded those of the LDS. In addition, we confirmed the measuring reliability of the MCS by identifying the dynamic properties (natural frequency, damping ratio, and mode shape) of the test specimen using system identification methods (frequency domain decomposition, FDD). By comparing the mode shape obtained using the aforementioned methods with that obtained using the LDS, we also confirmed that the MCS could construct a more accurate mode shape (bending-deflection mode shape) with the 3D measurements.

A New Position Measurement System Using a Motion-Capture Camera for Wind Tunnel Tests

PubMed Central

Park, Hyo Seon; Kim, Ji Young; Kim, Jin Gi; Choi, Se Woon; Kim, Yousok

2013-01-01

Considering the characteristics of wind tunnel tests, a position measurement system that can minimize the effects on the flow of simulated wind must be established. In this study, a motion-capture camera was used to measure the displacement responses of structures in a wind tunnel test, and the applicability of the system was tested. A motion-capture system (MCS) could output 3D coordinates using two-dimensional image coordinates obtained from the camera. Furthermore, this remote sensing system had some flexibility regarding lab installation because of its ability to measure at relatively long distances from the target structures. In this study, we performed wind tunnel tests on a pylon specimen and compared the measured responses of the MCS with the displacements measured with a laser displacement sensor (LDS). The results of the comparison revealed that the time-history displacement measurements from the MCS slightly exceeded those of the LDS. In addition, we confirmed the measuring reliability of the MCS by identifying the dynamic properties (natural frequency, damping ratio, and mode shape) of the test specimen using system identification methods (frequency domain decomposition, FDD). By comparing the mode shape obtained using the aforementioned methods with that obtained using the LDS, we also confirmed that the MCS could construct a more accurate mode shape (bending-deflection mode shape) with the 3D measurements. PMID:24064600

On the tunability of quality-factor for optical Tamm plasmon modes

NASA Astrophysics Data System (ADS)

Kumar, Samir; Das, Ritwick

2017-09-01

We present a comprehensive investigation to ascertain the impact of gold and silver films on modifying the quality-factor (Q-factor) of optical Tamm-plasmon (OTP) resonance in a metal-distributed Bragg reflector (M-DBR) geometry. Here, OTP mode is excited using direct incidence of white-light-source at normal incidence as well as oblique incidence on M-DBR geometry. The lifetime of OTP in gold and silver deposited films on DBR mirror was determined from OTP resonance linewidth. The lifetime and the Q-factor of OTP modes are found to depend on DBR bilayers, metal film thickness as well as on different plasmon active metals. This finding would facilitate tuning the Q-factor and consequently, the lifetime of OTP modes for various applications in all-optical switches and modulators. In addition, we discuss the spectral characteristics of OTP modes excited using normal and oblique incident of source.

Impacts of the horizontal and vertical grids on the numerical solutions of the dynamical equations - Part 2: Quasi-geostrophic Rossby modes

NASA Astrophysics Data System (ADS)

Konor, Celal S.; Randall, David A.

2018-05-01

We use a normal-mode analysis to investigate the impacts of the horizontal and vertical discretizations on the numerical solutions of the quasi-geostrophic anelastic baroclinic and barotropic Rossby modes on a midlatitude β plane. The dispersion equations are derived for the linearized anelastic system, discretized on the Z, C, D, CD, (DC), A, E and B horizontal grids, and on the L and CP vertical grids. The effects of various horizontal grid spacings and vertical wavenumbers are discussed. A companion paper, Part 1, discusses the impacts of the discretization on the inertia-gravity modes on a midlatitude f plane.The results of our normal-mode analyses for the Rossby waves overall support the conclusions of the previous studies obtained with the shallow-water equations. We identify an area of disagreement with the E-grid solution.

Defect modes in a stacked structure of chiral photonic crystals.

PubMed

Chen, Jiun-Yeu; Chen, Lien-Wen

2005-06-01

An optical propagation simulation is carried out for the study of photonic defect modes in a stacked structure of cholesteric liquid crystal films with spatially varying pitch. The defects are introduced by a pitch jump and a phase jump in the cholesteric helix. The effect of a finite sample thickness on transmission of the defect mode and on the required polarization of incident light to create the defect mode is discussed. For normal and near-normal incidence of circularly polarized light with the same handedness as structure, the defect caused by a pitch jump results in discrete peaks within a forbidden band in the transmission. The particular spectrum is similar to the feature of a Fabry-Pérot interferometer. By introducing an additional phase jump, linear blueshifts of the defect modes in transmission spectra are correlated with an increase in the twist angle.

Vibrational modes of thin oblate clouds of charge

NASA Astrophysics Data System (ADS)

Jenkins, Thomas G.; Spencer, Ross L.

2002-07-01

A numerical method is presented for finding the eigenfunctions (normal modes) and mode frequencies of azimuthally symmetric non-neutral plasmas confined in a Penning trap whose axial thickness is much smaller than their radial size. The plasma may be approximated as a charged disk in this limit; the normal modes and frequencies can be found if the surface charge density profile σ(r) of the disk and the trap bounce frequency profile ωz(r) are known. The dependence of the eigenfunctions and equilibrium plasma shapes on nonideal components of the confining Penning trap fields is discussed. The results of the calculation are compared with the experimental data of Weimer et al. [Phys. Rev. A 49, 3842 (1994)] and it is shown that the plasma in this experiment was probably hollow and had mode displacement functions that were concentrated near the center of the plasma.

An integrated control strategy for the composite braking system of an electric vehicle with independently driven axles

NASA Astrophysics Data System (ADS)

Sun, Fengchun; Liu, Wei; He, Hongwen; Guo, Hongqiang

2016-08-01

For an electric vehicle with independently driven axles, an integrated braking control strategy was proposed to coordinate the regenerative braking and the hydraulic braking. The integrated strategy includes three modes, namely the hybrid composite mode, the parallel composite mode and the pure hydraulic mode. For the hybrid composite mode and the parallel composite mode, the coefficients of distributing the braking force between the hydraulic braking and the two motors' regenerative braking were optimised offline, and the response surfaces related to the driving state parameters were established. Meanwhile, the six-sigma method was applied to deal with the uncertainty problems for reliability. Additionally, the pure hydraulic mode is activated to ensure the braking safety and stability when the predictive failure of the response surfaces occurs. Experimental results under given braking conditions showed that the braking requirements could be well met with high braking stability and energy regeneration rate, and the reliability of the braking strategy was guaranteed on general braking conditions.

Spectroscopic and Quantum Mechanical Calculation Study of the Effect of Isotopic Substitution on NIR Spectra of Methanol.

PubMed

Grabska, Justyna; Czarnecki, Mirosław A; Beć, Krzysztof B; Ozaki, Yukihiro

2017-10-19

In this work, we studied methanol and its deuterated derivatives (CH 3 OH, CH 3 OD, CD 3 OH, CD 3 OD) by NIR spectroscopy and anharmonic quantum chemical calculations. Vibrational bands corresponding to up to three quanta transitions (first and second overtones, binary and ternary combination modes) were predicted by the use of the VPT2 route. The accuracy of prediction of NIR modes was evaluated through density functional theory (DFT) with selected density functionals and basis sets. On the basis of the theoretical NIR spectra, detailed band assignments for all studied molecules were proposed. It was found that the pattern of bands in NIR spectra of deuterated methanols can be used for identification of isotopically equalized forms. Calculations of NIR spectra of all possible forms of CXXXOX (X = H, D) molecules demonstrated that the isotopic contamination can be identified due to a coexistence of bands specific to OH and OD groups. Also, bands from partially deuterated methyl groups can be distinguished in NIR spectra. Since the VPT2 framework is known to be sensitive to inaccuracy in the case of highly anharmonic modes, we obtained an independent insight by numerical solving of the time-independent Schrödinger equation corresponding to the O-X stretching mode scanned within -0.4 to 2.0 Å over a dense grid of 0.005 Å. This way the energies of vibrational levels of the CX1X2X3OX4 (X = H, D) isotopomers and the corresponding transition frequencies were obtained with high accuracy (<0.1 cm -1 ). The change in normal coordinate influences the reduced mass of the oscillator and thus its frequency. Our results lead to a conclusion that the effect of deuterization of the methyl group introduces a very specific and consistent frequency shift of the first overtone of the O-X stretching mode depending on the substitution of X1, X2, or X3 positions (<2 cm -1 ). However, the pattern of this shift is not reproduced accurately and is also largely overestimated by VPT2 calculations.

The Operational Role of the Belgian User Support and Operations Centre for the Atmosphere-Space Interactions Monitor (ASIM) on-board the International Space Station.

NASA Astrophysics Data System (ADS)

Muller, C.; Moreau, D., Sr.; Pandey, P. K.; Crosby, N. B.

2014-12-01

The Belgian User Support and Operations Centre (B.USOC) is an operational centre managing technological and scientific payloads on the International Space Station (ISS). B.USOC is the Facility Responsible Centre (FRC) for the European Space Agency's (ESA) Atmosphere-Space Interactions Monitor (ASIM) payload and also manages the Scientific Mission Centre of the Centre National d'Etudes Spatiales (CNES) PICARD satellite that monitors solar activity, among various other space missions. In this respect, B.USOC is ideally positioned to manage possible synergies between ASIM, the satellite TARANIS (Tool for the Analysis of RAdiation from lightNIng and Sprites), other space missions and ground-based networks. The ASIM mission (Neubert, 2009) consists of a package of two nadir instruments: one for the visible spectrum and another for X-ray and gamma-ray frequencies. In the normal operating mode "trigger mode" both instruments continuously measure, but, do not record data below certain thresholds. Another mode is a "timed mode", where, during a certain time the observations are recorded even in the absence of triggers. The "timed mode" demands a lot of flexibility from both scientific teams and B.USOC, as, ASIM's main targets of investigation (sprites and elves) are related to intense thunderstorms and thus, require reliable meteorological forecasts in the entire range of ISS latitudes. Moreover, ASIM is sensitive to a large number of phenomena of which most have a direct relationship with solar activity and therefore would probably need support from the ESA SSA (Space Situational Awareness) Space Weather Coordination Centre (SSCC) that shares the same campus with B.USOC. Local cooperation between the two centres, together with other space payloads such as TARANIS and ground-based networks will greatly optimize ASIM payload operations as well as scientific return. Neubert, T., and the ASIM Team, ASIM - an Instrument Suite for the International Space Station, Corte Workshop 2008, Coupling of Thunderstorms and Lightning Discharges to Near-Earth, Corsica, 2008, edited by N. B. Crosby et al, American Institute of Physics, 978-0-7354-0657-5/09/, 2009.

Polarization Behavior Across Profile Modes For B0329+54: What Consistent Non-RVM Polarization Tells About the Emission Processes

NASA Astrophysics Data System (ADS)

Brinkman-Traverse, Casey; Rankin, Joanna M.; Mitra, Dipanjan

2017-01-01

In this paper, we analyze the quirky polarization behavior across different profile modes for the pulsar B0329+54. We have multi-frequency observations in both the normal and abnormal profile modes, and have identified a non-RVM polarization kink in the core component of the emission. Mitra et al initially identified this kink in the normal profile mode of the pulsar in 2007, and a mirror analysis has been done here for abnormal profile modes at three different frequencies. This kink is intensity dependent, showing up only in the abberated/retarded high intensity pulses, and is frequency independent. This parallel between profile modes shows that the same geometric phenomenon—a height dependent amplifier—is responsible for the non-RVM polarization behavior in each. The question then arises: what can be the source of the profile change, which does not change the polarization characteristics of the pulsar. This pulsar gives us a unique opportunity to study the process of pulsar emission by showing what cannot be responsible for switches in profile mode, and thus profile shape.

Dirac perturbations on Schwarzschild-anti-de Sitter spacetimes: Generic boundary conditions and new quasinormal modes

NASA Astrophysics Data System (ADS)

Wang, Mengjie; Herdeiro, Carlos; Jing, Jiliang

2017-11-01

We study Dirac quasinormal modes of Schwarzschild-anti-de Sitter (Schwarzschild-AdS) black holes, following the generic principle for allowed boundary conditions proposed in [M. Wang, C. Herdeiro, and M. O. P. Sampaio, Phys. Rev. D 92, 124006 (2015)., 10.1103/PhysRevD.92.124006]. After deriving the equations of motion for Dirac fields on the aforementioned background, we impose vanishing energy flux boundary conditions to solve these equations. We find a set of two Robin boundary conditions are allowed. These two boundary conditions are used to calculate Dirac normal modes on empty AdS and quasinormal modes on Schwarzschild-AdS black holes. In the former case, we recover the known normal modes of empty AdS; in the latter case, the two sets of Robin boundary conditions lead to two different branches of quasinormal modes. The impact on these modes of the black hole size, the angular momentum quantum number and the overtone number are discussed. Our results show that vanishing energy flux boundary conditions are a robust principle, applicable not only to bosonic fields but also to fermionic fields.

Correlation between BMI and motor coordination in children.

PubMed

Lopes, Vítor P; Stodden, David F; Bianchi, Mafalda M; Maia, Jose A R; Rodrigues, Luis P

2012-01-01

To analyze the association between motor coordination (MC) and body mass index (BMI) across childhood and early adolescence. This study is cross-sectional. Data were collected in 7175 children (boys n=3616, girls n=3559), ages 6-14 years. BMI was calculated from measured height and weight [body mass (kg)/height (m(2))]. Motor coordination was evaluated using Kiphard-Schilling's body coordination test (KTK). Spearman's rank correlation was used to study the association between BMI and MC. A Kruskal-Wallis test was used to analyze the differences in MC between children of normal weight, overweight and obese children. Correlations between MC and BMI were negative and varied between 0.05 and 0.49. The highest negative correlations for both boys and girls was at 11 years of age. There was a general pattern of increasing negative correlations in both genders from 6 to 11 years of age and then a decrease in correlation strengths through 14 years of age. In both boys (χ(2)((2))=324.01; p<0.001) and girls (χ(2)((2))=291.20; p<0.001) there were significant differences in MC between the three groups' weight status. Normal weight children of both sexes demonstrated significantly higher MC scores than overweight. Obese children in both sexes had the lowest MC scores among all three groups. Motor coordination demonstrated an inverse relationship with BMI across childhood and into early adolescence. The strength of the inverse relation increased during childhood, but decreased through early adolescence. Overweight and obese children of both sexes demonstrated significantly lower MC than normal weight children. Copyright © 2011 Sports Medicine Australia. Published by Elsevier Ltd. All rights reserved.

The effects of solvent on the conformation and the collective motions of protein: Normal mode analysis and molecular dynamics simulations of melittin in water and in vacuum

NASA Astrophysics Data System (ADS)

Kitao, Akio; Hirata, Fumio; Gō, Nobuhiro

1991-12-01

The effects of solvent on the conformation and dynamics of protein is studied by computer simulation. The dynamics is studied by focusing mainly on collective motions of the protein molecule. Three types of simulation, normal mode analysis, molecular dynamics in vacuum, and molecular dynamics in water are applied to melittin, the major component of bee venom. To define collective motions principal, component analysis as well as normal mode analysis has been carried out. The principal components with large fluctuation amplitudes have a very good correspondence with the low-frequency normal modes. Trajectories of the molecular dynamics simulation are projected onto the principal axes. From the projected motions time correlation functions are calculated. The results indicate that the very-low-frequency modes, whose frequencies are less than ≈ 50 cm -1, are overdamping in water with relaxation times roushly twice as long as the period of the oscillatory motion. Effective Langevin mode analysis is carried out by using the friction coefficient matrix determined from the velocity correlation function calculated from the molecular dynamics trajectory in water. This analysis reproduces the results of the simulation in water reasonably well. The presence of the solvent water is found also to affect the shape of the potential energy surface in such a way that it produces many local minima with low-energy barriers in between, the envelope of which is given by the surface in vacuum. Inter-minimum transitions endow the conformational dynamics of proteins in water another diffusive character, which already exists in the intra-minimum collective motions.

A quantitative analysis of coupled oscillations using mobile accelerometer sensors

NASA Astrophysics Data System (ADS)

Castro-Palacio, Juan Carlos; Velázquez-Abad, Luisberis; Giménez, Fernando; Monsoriu, Juan A.

2013-05-01

In this paper, smartphone acceleration sensors were used to perform a quantitative analysis of mechanical coupled oscillations. Symmetric and asymmetric normal modes were studied separately in the first two experiments. In the third, a coupled oscillation was studied as a combination of the normal modes. Results indicate that acceleration sensors of smartphones, which are very familiar to students, represent valuable measurement instruments for introductory and first-year physics courses.

Comments on compressible effects on Alfven normal modes in nonuniform plasmas

NASA Technical Reports Server (NTRS)

Mok, Y.; Einaudi, G.

1990-01-01

The paper discusses the regime of validity of the theory of dissipative Alfven normal modes presented by Mok and Einaudi (1985) and Einaudi and Mok (1985), which was based on the incompressible closure of the system of ideal MHD equations. Some simple extensions of the earlier results to the compressible case are described. In addition, certain misunderstandings of this work, which have appeared in other papers, are clarified.

Deconvolution of Raman spectroscopic signals for electrostatic, H-bonding, and inner-sphere interactions between ions and dimethyl phosphate in solution

PubMed Central

Christian, Eric L; Anderson, Vernon E.; Harris, Michael E

2011-01-01

Quantitative analysis of metal ion-phosphodiester interactions is a significant experimental challenge due to the complexities introduced by inner-sphere, outer-sphere (H-bonding with coordinated water), and electrostatic interactions that are difficult to isolate in solution studies. Here, we provide evidence that inner-sphere, H-bonding and electrostatic interactions between ions and dimethyl phosphate can be deconvoluted through peak fitting in the region of the Raman spectrum for the symmetric stretch of non-bridging phosphate oxygens (νsPO 2-). An approximation of the change in vibrational spectra due to different interaction modes is achieved using ions capable of all or a subset of the three forms of metal ion interaction. Contribution of electrostatic interactions to ion-induced changes to the Raman νsPO2- signal could be modeled by monitoring attenuation of νsPO2- in the presence of tetramethylammonium, while contribution of H-bonding and inner-sphere coordination could be approximated from the intensities of altered νsPO2- vibrational modes created by an interaction with ammonia, monovalent or divalent ions. A model is proposed in which discrete spectroscopic signals for inner-sphere, H-bonding, and electrostatic interactions are sufficient to account for the total observed change in νsPO2- signal due to interaction with a specific ion capable of all three modes of interaction. Importantly, the quantitative results are consistent with relative levels of coordination predicted from absolute electronegativity and absolute hardness of alkali and alkaline earth metals. PMID:21334281

Multicriteria hierarchical iterative interactive algorithm for organizing operational modes of large heat supply systems

NASA Astrophysics Data System (ADS)

Korotkova, T. I.; Popova, V. I.

2017-11-01

The generalized mathematical model of decision-making in the problem of planning and mode selection providing required heat loads in a large heat supply system is considered. The system is multilevel, decomposed into levels of main and distribution heating networks with intermediate control stages. Evaluation of the effectiveness, reliability and safety of such a complex system is carried out immediately according to several indicators, in particular pressure, flow, temperature. This global multicriteria optimization problem with constraints is decomposed into a number of local optimization problems and the coordination problem. An agreed solution of local problems provides a solution to the global multicriterion problem of decision making in a complex system. The choice of the optimum operational mode of operation of a complex heat supply system is made on the basis of the iterative coordination process, which converges to the coordinated solution of local optimization tasks. The interactive principle of multicriteria task decision-making includes, in particular, periodic adjustment adjustments, if necessary, guaranteeing optimal safety, reliability and efficiency of the system as a whole in the process of operation. The degree of accuracy of the solution, for example, the degree of deviation of the internal air temperature from the required value, can also be changed interactively. This allows to carry out adjustment activities in the best way and to improve the quality of heat supply to consumers. At the same time, an energy-saving task is being solved to determine the minimum required values of heads at sources and pumping stations.

Terahertz spectroscopy and solid-state density functional theory calculation of anthracene: Effect of dispersion force on the vibrational modes

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

Zhang, Feng; Tominaga, Keisuke, E-mail: atmyh@ntu.edu.tw, E-mail: tominaga@kobe-u.ca.jp, E-mail: junichi.nishizawa@hanken.jp; Hayashi, Michitoshi, E-mail: atmyh@ntu.edu.tw, E-mail: tominaga@kobe-u.ca.jp, E-mail: junichi.nishizawa@hanken.jp

2014-05-07

The phonon modes of molecular crystals in the terahertz frequency region often feature delicately coupled inter- and intra-molecular vibrations. Recent advances in density functional theory such as DFT-D{sup *} have enabled accurate frequency calculation. However, the nature of normal modes has not been quantitatively discussed against experimental criteria such as isotope shift (IS) and correlation field splitting (CFS). Here, we report an analytical mode-decoupling method that allows for the decomposition of a normal mode of interest into intermolecular translation, libration, and intramolecular vibrational motions. We show an application of this method using the crystalline anthracene system as an example. Themore » relationship between the experimentally obtained IS and the IS obtained by PBE-D{sup *} simulation indicates that two distinctive regions exist. Region I is associated with a pure intermolecular translation, whereas region II features coupled intramolecular vibrations that are further coupled by a weak intermolecular translation. We find that the PBE-D{sup *} data show excellent agreement with the experimental data in terms of IS and CFS in region II; however, PBE-D{sup *} produces significant deviations in IS in region I where strong coupling between inter- and intra-molecular vibrations contributes to normal modes. The result of this analysis is expected to facilitate future improvement of DFT-D{sup *}.« less

Application of time series analysis on molecular dynamics simulations of proteins: a study of different conformational spaces by principal component analysis.

PubMed

Alakent, Burak; Doruker, Pemra; Camurdan, Mehmet C

2004-09-08

Time series analysis is applied on the collective coordinates obtained from principal component analysis of independent molecular dynamics simulations of alpha-amylase inhibitor tendamistat and immunity protein of colicin E7 based on the Calpha coordinates history. Even though the principal component directions obtained for each run are considerably different, the dynamics information obtained from these runs are surprisingly similar in terms of time series models and parameters. There are two main differences in the dynamics of the two proteins: the higher density of low frequencies and the larger step sizes for the interminima motions of colicin E7 than those of alpha-amylase inhibitor, which may be attributed to the higher number of residues of colicin E7 and/or the structural differences of the two proteins. The cumulative density function of the low frequencies in each run conforms to the expectations from the normal mode analysis. When different runs of alpha-amylase inhibitor are projected on the same set of eigenvectors, it is found that principal components obtained from a certain conformational region of a protein has a moderate explanation power in other conformational regions and the local minima are similar to a certain extent, while the height of the energy barriers in between the minima significantly change. As a final remark, time series analysis tools are further exploited in this study with the motive of explaining the equilibrium fluctuations of proteins. Copyright 2004 American Institute of Physics

Application of time series analysis on molecular dynamics simulations of proteins: A study of different conformational spaces by principal component analysis

NASA Astrophysics Data System (ADS)

Alakent, Burak; Doruker, Pemra; Camurdan, Mehmet C.

2004-09-01

Time series analysis is applied on the collective coordinates obtained from principal component analysis of independent molecular dynamics simulations of α-amylase inhibitor tendamistat and immunity protein of colicin E7 based on the Cα coordinates history. Even though the principal component directions obtained for each run are considerably different, the dynamics information obtained from these runs are surprisingly similar in terms of time series models and parameters. There are two main differences in the dynamics of the two proteins: the higher density of low frequencies and the larger step sizes for the interminima motions of colicin E7 than those of α-amylase inhibitor, which may be attributed to the higher number of residues of colicin E7 and/or the structural differences of the two proteins. The cumulative density function of the low frequencies in each run conforms to the expectations from the normal mode analysis. When different runs of α-amylase inhibitor are projected on the same set of eigenvectors, it is found that principal components obtained from a certain conformational region of a protein has a moderate explanation power in other conformational regions and the local minima are similar to a certain extent, while the height of the energy barriers in between the minima significantly change. As a final remark, time series analysis tools are further exploited in this study with the motive of explaining the equilibrium fluctuations of proteins.

The Surveillance Dynamic State GSS "Intelsat 10-02" on Base Multicolored Photometrical Data

NASA Astrophysics Data System (ADS)

Sukhov, P. P.; Karpenko, G. F.; Epishev, V. P.; Motrunich, I. I.

2011-09-01

Complex coordinate and multicolored photometric observations of active geostationary satellite (GSS) "Intelsat 10-02" (28358/2004022A, sub point GSS 359.0 E, with inclination to the equator i=0.05, the eccentricity e=0.00) took place at the "Mayaki" station, located nearby Odessa, on October 6,7,12,13,14, 2010 and on March 4, 2011. On those dates the satellite was nearby the border of the Earth's shadow. On basis of multicolored photometric observations some of its optical and geometrical characteristics were calculated. The analysis of light variation of GSS in B,V,R spectral regions of Johnson's system and the color indexes variation show that during the dates of observation the systems of stabilization of the platform of the transceiver antenna and the solar panels worked in the normal operating mode. During the observations the tracking panels of GSS "Intelsat 10-02" are well preserved relatively to the direction of Sun. The rotation of SB panels happens about axis, which is perpendicular to the equatorial plane. The orientation of the main axis of the platform, within calculation errors, remained unchanged in to the direction of the Earth's mass center. The analyses of the coordinate and photometric information for this GSS show how we can effectively control the dynamic state of the satellite and evaluate the optical characteristics of visible surface of spacecraft components and their behavior on its orbit using the photometric observations

A novel body frame based approach to aerospacecraft attitude tracking.

PubMed

Ma, Carlos; Chen, Michael Z Q; Lam, James; Cheung, Kie Chung

2017-09-01

In the common practice of designing an attitude tracker for an aerospacecraft, one transforms the Newton-Euler rotation equations to obtain the dynamic equations of some chosen inertial frame based attitude metrics, such as Euler angles and unit quaternions. A Lyapunov approach is then used to design a controller which ensures asymptotic convergence of the attitude to the desired orientation. Although this design methodology is pretty standard, it usually involves singularity-prone coordinate transformations which complicates the analysis process and controller design. A new, singularity free error feedback method is proposed in the paper to provide simple and intuitive stability analysis and controller synthesis. This new body frame based method utilizes the concept of Euleraxis and angles to generate the smallest error angles from a body frame perspective, without coordinate transformations. Global tracking convergence is illustrated with the use of a feedback linearizing PD tracker, a sliding mode controller, and a model reference adaptive controller. Experimental results are also obtained on a quadrotor platform with unknown system parameters and disturbances, using a boundary layer approximated sliding mode controller, a PIDD controller, and a unit sliding mode controller. Significant tracking quality is attained. Copyright © 2017 ISA. Published by Elsevier Ltd. All rights reserved.

Crown Ether Complexes of Alkali-Metal Chlorides from SO2.

PubMed

Reuter, Kirsten; Rudel, Stefan S; Buchner, Magnus R; Kraus, Florian; von Hänisch, Carsten

2017-07-18

The structures of alkali-metal chloride SO 2 solvates (Li-Cs) in conjunction with 12-crown-4 or 1,2-disila-12-crown-4 show strong discrepancies, despite the structural similarity of the ligands. Both types of crown ethers form 1:1 complexes with LiCl to give [Li(1,2-disila-12-crown-4)(SO 2 Cl)] (1) and [Li(12-crown-4)Cl]⋅4 SO 2 (2). However, 1,2-disila-12-crown-4 proved unable to coordinate cations too large for the cavity diameter, for example, by the formation of sandwich-type complexes. As a result, 12-crown-4 reacts exclusively with the heavier alkali-metal chlorides NaCl, KCl and RbCl. Compounds [Na(12-crown-4) 2 ]Cl⋅4 SO 2 (3) and [M(12-crown-4) 2 (SO 2 )]Cl⋅4 SO 2 (4: M=K; 5: M=Rb) all showed S-coordination to the chloride ions through four SO 2 molecules. Compounds 4 and 5 additionally exhibit the first crystallographically confirmed non-bridging O,O'-coordination mode of SO 2 . Unexpectedly, the disila-crown ether supports the dissolution of RbCl and CsCl in the solvent and gives the homoleptic SO 2 -solvated alkali-metal chlorides [MCl⋅3 SO 2 ] (6: M=Rb; 7: M=Cs), which incorporate bridging μ-O,O'-coordinating moieties and the unprecedented side-on O,O'-coordination mode. All compounds were characterised by single-crystal X-ray diffraction. The crown ether complexes were additionally studied by using NMR spectroscopy, and the presence of SO 2 at ambient temperature was revealed by IR spectroscopy of the neat compounds. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Nonlinear finite element formulation for the large displacement analysis in multibody system dynamics

NASA Technical Reports Server (NTRS)

Rismantab-Sany, J.; Chang, B.; Shabana, A. A.

1989-01-01

A total Lagrangian finite element formulation for the deformable bodies in multibody mechanical systems that undergo finite relative rotations is developed. The deformable bodies are discretized using finite element methods. The shape functions that are used to describe the displacement field are required to include the rigid body modes that describe only large translational displacements. This does not impose any limitations on the technique because most commonly used shape functions satisfy this requirement. The configuration of an element is defined using four sets of coordinate systems: Body, Element, Intermediate element, Global. The body coordinate system serves as a unique standard for the assembly of the elements forming the deformable body. The element coordinate system is rigidly attached to the element and therefore it translates and rotates with the element. The intermediate element coordinate system, whose axes are initially parallel to the element axes, has an origin which is rigidly attached to the origin of the body coordinate system and is used to conveniently describe the configuration of the element in undeformed state with respect to the body coordinate system.

Coordination of peptidoglycan synthesis and outer membrane constriction during Escherichia coli cell division

PubMed Central

Gray, Andrew N; Egan, Alexander JF; van't Veer, Inge L; Verheul, Jolanda; Colavin, Alexandre; Koumoutsi, Alexandra; Biboy, Jacob; Altelaar, A F Maarten; Damen, Mirjam J; Huang, Kerwyn Casey; Simorre, Jean-Pierre; Breukink, Eefjan; den Blaauwen, Tanneke; Typas, Athanasios; Gross, Carol A; Vollmer, Waldemar

2015-01-01

To maintain cellular structure and integrity during division, Gram-negative bacteria must carefully coordinate constriction of a tripartite cell envelope of inner membrane, peptidoglycan (PG), and outer membrane (OM). It has remained enigmatic how this is accomplished. Here, we show that envelope machines facilitating septal PG synthesis (PBP1B-LpoB complex) and OM constriction (Tol system) are physically and functionally coordinated via YbgF, renamed CpoB (Coordinator of PG synthesis and OM constriction, associated with PBP1B). CpoB localizes to the septum concurrent with PBP1B-LpoB and Tol at the onset of constriction, interacts with both complexes, and regulates PBP1B activity in response to Tol energy state. This coordination links PG synthesis with OM invagination and imparts a unique mode of bifunctional PG synthase regulation by selectively modulating PBP1B cross-linking activity. Coordination of the PBP1B and Tol machines by CpoB contributes to effective PBP1B function in vivo and maintenance of cell envelope integrity during division. DOI: http://dx.doi.org/10.7554/eLife.07118.001 PMID:25951518

Trunk-pelvis coordination during turning: A cross sectional study of young adults with and without a history of low back pain.

PubMed

Smith, Jo Armour; Kulig, Kornelia

2016-07-01

During steady-state locomotion, symptomatic individuals with low back pain demonstrate reduced ability to modulate coordination between the trunk and the pelvis in the axial plane. It is unclear if this is also true during functional locomotor perturbations such as changing direction, or if this change in coordination adaptability persists between symptomatic episodes. The purpose of this study was to compare trunk-pelvis coordination during walking turns in healthy individuals and asymptomatic individuals with a history of low back pain. Participants performed multiple ipsilateral turns. Axial plane inter-segmental coordination and stride-to-stride coordination variability were quantified using the vector coding technique. Frequency of coordination mode and amplitude of coordination variability was compared between groups using Wilcoxon signed-rank tests and paired t-tests respectively. During stance phase of the turn, there was no significant difference in either inter-segmental coordination or coordination variability between groups. Inter-segmental coordination between the trunk and the pelvis was predominantly inphase during this part of the turn. During swing phase, patterns of coordination were more diversified, and individuals with a history of low back pain had significantly greater trunk phase coordination than healthy controls. Coordination variability was the same in both groups. Changes in trunk-pelvis coordination are evident between symptomatic episodes in individuals with a history of low back pain. However, previously demonstrated decreases in coordination variability were not found between symptomatic episodes in individuals with recurrent low back pain and therefore may represent a response to concurrent pain rather than a persistent change in motor control. Copyright © 2016 Elsevier Ltd. All rights reserved.

General molecular mechanics method for transition metal carboxylates and its application to the multiple coordination modes in mono- and dinuclear Mn(II) complexes.

PubMed

Deeth, Robert J

2008-08-04

A general molecular mechanics method is presented for modeling the symmetric bidentate, asymmetric bidentate, and bridging modes of metal-carboxylates with a single parameter set by using a double-minimum M-O-C angle-bending potential. The method is implemented within the Molecular Operating Environment (MOE) with parameters based on the Merck molecular force field although, with suitable modifications, other MM packages and force fields could easily be used. Parameters for high-spin d (5) manganese(II) bound to carboxylate and water plus amine, pyridyl, imidazolyl, and pyrazolyl donors are developed based on 26 mononuclear and 29 dinuclear crystallographically characterized complexes. The average rmsd for Mn-L distances is 0.08 A, which is comparable to the experimental uncertainty required to cover multiple binding modes, and the average rmsd in heavy atom positions is around 0.5 A. In all cases, whatever binding mode is reported is also computed to be a stable local minimum. In addition, the structure-based parametrization implicitly captures the energetics and gives the same relative energies of symmetric and asymmetric coordination modes as density functional theory calculations in model and "real" complexes. Molecular dynamics simulations show that carboxylate rotation is favored over "flipping" while a stochastic search algorithm is described for randomly searching conformational space. The model reproduces Mn-Mn distances in dinuclear systems especially accurately, and this feature is employed to illustrate how MM calculations on models for the dimanganese active site of methionine aminopeptidase can help determine some of the details which may be missing from the experimental structure.

32 CFR 705.7 - Radio and television.

Code of Federal Regulations, 2012 CFR

2012-07-01

... AND OFFICIAL RECORDS PUBLIC AFFAIRS REGULATIONS § 705.7 Radio and television. (a) Navy relationships... necessary coordination and/or approval of the Assistant Secretary of Defense (Public Affairs). (i) Requests... resources from normal military locations or military operations will not normally be authorized for filming...

The design of traffic signal coordinated control

NASA Astrophysics Data System (ADS)

Guo, Xueting; Sun, Hongsheng; Wang, Xifu

2017-05-01

Traffic as the tertiary industry is an important pillar industry to support the normal development of the economy. But now China's road traffic development and economic development has shown a great imbalance and fault phenomenon, which greatly inhibited the normal development of China's economy. Now in many large and medium-sized cities in China are implementing green belt construction. The so-called green band is when the road conditions to meet the conditions for the establishment of the green band, the sections of the intersection of several planning to a traffic coordination control system, so that when the driver at a specific speed can be achieved without stopping the continuous Through the intersection. Green belt can effectively reduce the delay and queuing length of vehicle driving, the normal function of urban roads and reduce the economic losses caused by traffic congestion is a great help. In this paper, the theoretical basis of the design of the coordinated control system is described. Secondly, the green time offset is calculated by the analytic method and the green band is established. And then the VISSIM software is used to simulate the traffic system before and after the improvement. Finally, the results of the two simulations are compared.

First and second energy derivative analyses for open-shell self-consistent field wavefunctions

NASA Astrophysics Data System (ADS)

Yamaguchi, Yukio; Schaefer, Henry F., III; Frenking, Gernot

A study of first and second derivatives of the orbital, electronic, nuclear and total energies for the self-consistent field (SCF) wavefunction has been applied to general open-shell SCF systems. The diagonal elements of the Lagrangian matrix for the general open-shell SCF wavefunction are adapted as the 'oŕbital' energies. The first and second derivatives of the orbital energies in terms of the normal coordinates are determined via the finite difference method, while those of the electronic, nuclear and total energies are obtained by analytical techniques. Using three low lying states of the CH2 and H2CO molecules as examples, it is demonstrated that the derivatives of the SCF energetic quantities with respect to the normal coordinates provide useful chemical information concerning the respective molecular structures and reactivities. The conventional concept of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) has been extended to the molecular vibrational motion, and the terminology of vibrationally active MOs (va-MOs), va-HOMO and va-LUMO has been introduced for each normal coordinate. The energy derivative analysis method may be used as a powerful semi-quantitative modelin understanding and interpreting various chemical phenomena.

Growth, structural, optical, thermal and dielectric properties of lanthanum chloride—thiourea—L tartaric acid coordinated complex

NASA Astrophysics Data System (ADS)

Slathia, Goldy; Bamzai, K. K.

2017-11-01

Lanthanum chloride—thiourea—l tartaric acid coordinated complex was grown in the form of single crystal by slow evaporation of supersaturated solutions at room temperature. This coordinated complex crystallizes in orthorhombic crystal system having space group P nma. The crystallinity and purity was tested by powder x-ray diffraction. Fourier transform infra red and Raman spectroscopy analysis provide the evidences on structure and mode of coordination. The scanning electron microscopy (SEM) analysis shows the morphology evolution as brought by the increase in composition of lanthanum chloride. The band transitions due to C=O and C=S chromophores remain active in grown complexes and are recorded in the UV-vis optical spectrum. The thermal effects such as dehydration, melting and decomposition were observed by the thermogravimetric and differential thermo analytical (TGA/DTA) analysis. Electrical properties were studied by dielectric analysis in frequency range 100-30 MHz at various temperatures. Increase in values of dielectric constant was observed with change in lanthanum concentration in the coordinated complex.

Coordination of a complex welfare system case: rehabilitation entity in Finland.

PubMed

Miettinen, Sari; Ashorn, Ulla; Lehto, Juhani; Viitanen, Elina

2011-01-01

The main purpose of this article is to analyse the institutional and political structures of the Finnish rehabilitation entity and the governmental efforts to improve the governance of the rehabilitation policy. Rehabilitation in Finland is a complex welfare system which has undergone several coordination attempts during the last two decades. The centrality of the coordination of this welfare system is obvious. Based on the content analysis of three Government's rehabilitation reports from 1994 to 2002 and their background papers, this article provides two main findings. First, the rehabilitation entity seems to be based on different funding strategies, different governing and different coordination models between the rehabilitation subsystems. Second, the governance discourse in the reports seems to be unchanging with a predominantly hierarchical mode. The article concludes with a discussion on the challenges to coordinate this kind of a complex welfare system as an entity and also how to overcome those challenges. Copyright © 2010 John Wiley & Sons, Ltd.

Effect of aerobic training on inter-arm coordination in highly trained swimmers.

PubMed

Schnitzler, Christophe; Seifert, Ludovic; Chollet, Didier; Toussaint, Huub

2014-02-01

The effect of three months of aerobic training on spatio-temporal and coordination parameters was examined during a swim trial at maximal aerobic speed. Nine male swimmers swam a 400-m front crawl at maximal speed twice: in trial 1, after summer break, and trial 2, after three months of aerobic training. Video analysis determined the stroke (swimming speed, stroke length, and stroke rate) and coordination (Index of Coordination and propulsive phase duration) parameters for every 50-m segment. All swimmers significantly increased their swimming speed after training. For all swimmers except one, stroke length increased and stroke rate remained constant, whereas the Index of Coordination and the propulsive phase duration decreased (p<.05). This study suggests that aerobic training developed a greater force impulse in the swimmers during the propulsive phases, which allowed them to take advantage of longer non-propulsive phases. In this case, catch-up coordination, if associated with greater stroke length, can be an efficient coordination mode that reflects optimal drag/propulsion adaptation. This finding thus provides new insight into swimmers' adaptations to the middle-distance event. Copyright © 2013 Elsevier B.V. All rights reserved.

Re-inscribing Gender in New Modes of Medical Expertise: The Investigator–Coordinator Relationship in the Clinical Trials Industry

PubMed Central

Fisher, Jill A.

2011-01-01

This article analyses the ways in which research coordinators forge professional identities in the highly gendered organizational context of the clinic. Drawing upon qualitative research on the organization of the clinical trials industry (that is, the private sector, for profit auxiliary companies that support pharmaceutical drug studies), this article explores the relationships between predominantly male physician-investigators and female research coordinators and the constitution of medical expertise in pharmaceutical drug development. One finding is that coordinators actively seek to establish relationships with investigators that mirror traditional doctor–nurse relationships, in which the feminized role is subordinated and devalued. Another finding is that the coordinators do, in fact, have profound research expertise that is frequently greater than that of the investigators. The coordinators develop expertise on pharmaceutical products and diseases through their observations of the patterns that occur in patient–participants’ responses to investigational drugs. The article argues, however, that the nature of the relationships between coordinators and investigators renders invisible the coordinators’ expertise. In this context, gender acts as a persistent social structure shaping both coordinators’ and investigators’ perceptions of who can be recognized as having authority and power in the workplace. PMID:21394219

Tunable and switchable dual-wavelength dissipative soliton generation in an all-normal-dispersion Yb-doped fiber laser with birefringence fiber filter.

PubMed

Zhang, Z X; Xu, Z W; Zhang, L

2012-11-19

We report the generation of tunable single- and dual-wavelength dissipative solitons in an all-normal-dispersion mode-locked Yb-doped fiber laser, to the best of our knowledge, for the first time. Besides single-wavelength mode-locking, dual-wavelength mode-locking was achieved using an in-line birefringence fiber filter with periodic multiple passbands, which not only allows multiple wavelengths to oscillate simultaneously but also performs spectrum modulation on highly chirped dissipative pulse. Furthermore, taking advantage of the tunability of the birefringence fiber filter, wavelength tuning for both single- and dual-wavelength dissipative soliton mode-locking was realized. The dual-wavelength operation is also switchable. The all-fiber dissipative laser with flexible outputs can meet diverse application needs.

Picosecond ultrasonics study of the vibrational modes of a nanostructure

NASA Astrophysics Data System (ADS)

Antonelli, G. Andrew; Maris, Humphrey J.; Malhotra, Sandra G.; Harper, James M. E.

2002-03-01

We report experiments in which a subpicosecond pump light pulse is used to excite vibrations in a nanostructure consisting of a periodic array of copper wires embedded in a glass matrix on a silicon substrate. The motion of the wires after excitation is detected using a time-delayed probe light pulse. From the measured data, it is possible to determine the frequencies νn and damping rates Γn of a number of the normal modes of the structure. These modes have frequencies lying in the range 1-30 GHz. By comparison of the measured νn and Γn with the frequencies and damping rates calculated from a computer simulation of the vibrations of the nanostructure, we have been able to deduce the vibration patterns of six of the normal modes.