Vorticity vector-potential method based on time-dependent curvilinear coordinates for two-dimensional rotating flows in closed configurations

NASA Astrophysics Data System (ADS)

Fu, Yuan; Zhang, Da-peng; Xie, Xi-lin

2018-03-01

In this study, a vorticity vector-potential method for two-dimensional viscous incompressible rotating driven flows is developed in the time-dependent curvilinear coordinates. The method is applicable in both inertial and non-inertial frames of reference with the advantage of a fixed and regular calculation domain. The numerical method is applied to triangle and curved triangle configurations in constant and varying rotational angular velocity cases respectively. The evolutions of flow field are studied. The geostrophic effect, unsteady effect and curvature effect on the evolutions are discussed.

[Method for evaluating the positional accuracy of a six-degrees-of-freedom radiotherapy couch using high definition digital cameras].

PubMed

Takemura, Akihiro; Ueda, Shinichi; Noto, Kimiya; Kurata, Yuichi; Shoji, Saori

2011-01-01

In this study, we proposed and evaluated a positional accuracy assessment method with two high-resolution digital cameras for add-on six-degrees-of-freedom radiotherapy (6D) couches. Two high resolution digital cameras (D5000, Nikon Co.) were used in this accuracy assessment method. These cameras were placed on two orthogonal axes of a linear accelerator (LINAC) coordinate system and focused on the isocenter of the LINAC. Pictures of a needle that was fixed on the 6D couch were taken by the cameras during couch motions of translation and rotation of each axis. The coordinates of the needle in the pictures were obtained using manual measurement, and the coordinate error of the needle was calculated. The accuracy of a HexaPOD evo (Elekta AB, Sweden) was evaluated using this method. All of the mean values of the X, Y, and Z coordinate errors in the translation tests were within ±0.1 mm. However, the standard deviation of the Z coordinate errors in the Z translation test was 0.24 mm, which is higher than the others. In the X rotation test, we found that the X coordinate of the rotational origin of the 6D couch was shifted. We proposed an accuracy assessment method for a 6D couch. The method was able to evaluate the accuracy of the motion of only the 6D couch and revealed the deviation of the origin of the couch rotation. This accuracy assessment method is effective for evaluating add-on 6D couch positioning.

Pattern recognition neural-net by spatial mapping of biology visual field

NASA Astrophysics Data System (ADS)

Lin, Xin; Mori, Masahiko

2000-05-01

The method of spatial mapping in biology vision field is applied to artificial neural networks for pattern recognition. By the coordinate transform that is called the complex-logarithm mapping and Fourier transform, the input images are transformed into scale- rotation- and shift- invariant patterns, and then fed into a multilayer neural network for learning and recognition. The results of computer simulation and an optical experimental system are described.

Rotation of endosomes demonstrates coordination of molecular motors during axonal transport.

PubMed

Kaplan, Luke; Ierokomos, Athena; Chowdary, Praveen; Bryant, Zev; Cui, Bianxiao

2018-03-01

Long-distance axonal transport is critical to the maintenance and function of neurons. Robust transport is ensured by the coordinated activities of multiple molecular motors acting in a team. Conventional live-cell imaging techniques used in axonal transport studies detect this activity by visualizing the translational dynamics of a cargo. However, translational measurements are insensitive to torques induced by motor activities. By using gold nanorods and multichannel polarization microscopy, we simultaneously measure the rotational and translational dynamics for thousands of axonally transported endosomes. We find that the rotational dynamics of an endosome provide complementary information regarding molecular motor activities to the conventionally tracked translational dynamics. Rotational dynamics correlate with translational dynamics, particularly in cases of increased rotation after switches between kinesin- and dynein-mediated transport. Furthermore, unambiguous measurement of nanorod angle shows that endosome-contained nanorods align with the orientation of microtubules, suggesting a direct mechanical linkage between the ligand-receptor complex and the microtubule motors.

Intramolecular Hydrogen Bonding Restricts Gd-Aqua-Ligand Dynamics [The Day the Water Stood Still: Intramolecular Hydrogen Bonding to Restrict Gd-Aqua Ligand Dynamics

DOE PAGES

Boros, Eszter; Srinivas, Raja; Kim, Hee -Kyung; ...

2017-04-11

Aqua ligands can undergo rapid internal rotation about the M-O bond. For magnetic resonance contrast agents, this rotation results in diminished relaxivity. Herein, we show that an intramolecular hydrogen bond to the aqua ligand can reduce this internal rotation and increase relaxivity. Molecular modeling was used to design a series of four Gd complexes capable of forming an intramolecular H-bond to the coordinated water ligand, and these complexes had anomalously high relaxivities compared to similar complexes lacking a H-bond acceptor. Molecular dynamics simulations supported the formation of a stable intramolecular H-bond, while alternative hypotheses that could explain the higher relaxivitymore » were systematically ruled out. Finally, intramolecular H-bonding represents a useful strategy to limit internal water rotational motion and increase relaxivity of Gd complexes.« less

Inter-joint coordination between hips and trunk during downswings: Effects on the clubhead speed.

PubMed

Choi, Ahnryul; Lee, In-Kwang; Choi, Mun-Taek; Mun, Joung Hwan

2016-10-01

Understanding of the inter-joint coordination between rotational movement of each hip and trunk in golf would provide basic knowledge regarding how the neuromuscular system organises the related joints to perform a successful swing motion. In this study, we evaluated the inter-joint coordination characteristics between rotational movement of the hips and trunk during golf downswings. Twenty-one right-handed male professional golfers were recruited for this study. Infrared cameras were installed to capture the swing motion. The axial rotation angle, angular velocity and inter-joint coordination were calculated by the Euler angle, numerical difference method and continuous relative phase, respectively. A more typical inter-joint coordination demonstrated in the leading hip/trunk than trailing hip/trunk. Three coordination characteristics of the leading hip/trunk reported a significant relationship with clubhead speed at impact (r < -0.5) in male professional golfers. The increased rotation difference between the leading hip and trunk in the overall downswing phase as well as the faster rotation of the leading hip compared to that of the trunk in the early downswing play important roles in increasing clubhead speed. These novel inter-joint coordination strategies have the great potential to use a biomechanical guideline to improve the golf swing performance of unskilled golfers.

Alignment of the writing beam with the diffractive structure rotation axis in synthesis of diffractive optical elements in a polar coordinate system

NASA Astrophysics Data System (ADS)

Shimanskii, R. V.; Poleshchuk, A. G.; Korolkov, V. P.; Cherkashin, V. V.

2017-03-01

A method is developed to ensure precise alignment of the origin of a polar coordinate system in which the laser beam position is defined in writing diffractive optical elements with the optical workpiece rotation axis. This method is used to improve the accuracy of a circular laser writing system in writing large-scale diffractive optical elements in a polar coordinate system. Results of studying new algorithms of detection and correction of positioning errors of the circular laser writing system in the course of writing are reported.

Possible interpretation of the precession of comet 67P/Churyumov-Gerasimenko

NASA Astrophysics Data System (ADS)

Gutiérrez, P. J.; Jorda, L.; Gaskell, R. W.; Davidsson, B. J. R.; Capanna, C.; Hviid, S. F.; Keller, H. U.; Maquet, L.; Mottola, S.; Preusker, F.; Scholten, F.; Lara, L. M.; Moreno, F.; Rodrigo, R.; Sierks, H.; Barbieri, C.; Lamy, P.; Koschny, D.; Rickman, H.; Agarwal, J.; A'Hearn, M. F.; Auger, A. T.; Barucci, M. A.; Bertaux, J. L.; Bertini, I.; Cremonese, G.; Da Deppo, V.; Debei, S.; De Cecco, M.; El-Maarry, M. R.; Fornasier, S.; Fulle, M.; Groussin, O.; Gutiérrez-Marques, P.; Güttler, C.; Ip, W. H.; Knollenberg, J.; Kramm, J. R.; Kührt, E.; Küppers, M.; La Forgia, F.; Lazzarin, M.; López-Moreno, J. J.; Magrin, S.; Marchi, S.; Marzari, F.; Naletto, G.; Oklay, N.; Pajola, M.; Pommerol, A.; Sabau, D.; Thomas, N.; Toth, I.; Tubiana, C.; Vincent, J. B.

2016-05-01

Context. Data derived from the reconstruction of the nucleus shape of comet 67P/Churyumov-Gerasimenko (67P) from images of the OSIRIS camera onboard ROSETTA show evidence that the nucleus rotates in complex mode. First, the orientation of the spin axis is not fixed in an inertial reference frame, which suggests a precessing motion around the angular momentum vector with a periodicity of approximately 257 h ± 12 h.Second, periodograms of the right ascension and declination (RA/Dec) coordinates of the body-frame Z axis show a very significant (higher than 99.99%) periodicity at 276 h ± 12 h, different from the rotational period of 12.40 h as previously determined from light-curve analysis. Aims: The main goal is to interpret the data and associated periodicities of the spin axis orientation in space. Methods: We analyzed the spin axis orientation in space and associated periodicities and compared them with solutions of Euler equations under the assumption that the body rotates in torque-free conditions. Statistical tests comparing the observationally derived spin axis orientation with the outcome from simulations were applied to determine the most likely inertia moments, excitation level, and periods. Results: Under the assumption that the body is solid-rigid and rotates in torque-free conditions, the most likely interpretation is that 67P is spinning around the principal axis with the highest inertia moment with a period of about 13 h. At the same time, the comet precesses around the angular momentum vector with a period of about 6.35 h. While the rotating period of such a body would be about 12.4 h, RA/Dec coordinates of the spin axis would have a periodicity of about 270 h as a result of the combination of the two aforementioned motions. Conclusions: The most direct and simple interpretation of the complex rotation of 67P requires a ratio of inertia moments significantly higher than that of a homogeneous body.

Analysis of Pelvis-Thorax Coordination Patterns of Professional and Amateur Golfers during Golf Swing.

PubMed

Sim, Taeyong; Yoo, Hakje; Choi, Ahnryul; Lee, Ki Young; Choi, Mun-Taek; Lee, Soeun; Mun, Joung Hwan

2017-01-01

The aim of this research was to quantify the coordination pattern between thorax and pelvis during a golf swing. The coordination patterns were calculated using vector coding technique, which had been applied to quantify the coordination changes in coupling angle (γ) between two different segments. For this, fifteen professional and fifteen amateur golfers who had no significant history of musculoskeletal injuries. There was no significant difference in coordination patterns between the two groups for rotation motion during backswing (p = 0.333). On the other hand, during the downswing phase, there were significant differences between professional and amateur groups in all motions (flexion/extension: professional [γ] = 187.8°, amateur [γ] = 167.4°; side bending: professional [γ] = 288.4°, amateur [γ] = 245.7°; rotation: professional [γ] = 232.0°, amateur [γ] = 229.5°). These results are expected to be a discriminating measure to assess complex coordination of golfers' trunk movements and preliminary study for interesting comparison by golf skilled levels.

Global Coordinates and Exact Aberration Calculations Applied to Physical Optics Modeling of Complex Optical Systems

NASA Astrophysics Data System (ADS)

Lawrence, G.; Barnard, C.; Viswanathan, V.

1986-11-01

Historically, wave optics computer codes have been paraxial in nature. Folded systems could be modeled by "unfolding" the optical system. Calculation of optical aberrations is, in general, left for the analyst to do with off-line codes. While such paraxial codes were adequate for the simpler systems being studied 10 years ago, current problems such as phased arrays, ring resonators, coupled resonators, and grazing incidence optics require a major advance in analytical capability. This paper describes extension of the physical optics codes GLAD and GLAD V to include a global coordinate system and exact ray aberration calculations. The global coordinate system allows components to be positioned and rotated arbitrarily. Exact aberrations are calculated for components in aligned or misaligned configurations by using ray tracing to compute optical path differences and diffraction propagation. Optical path lengths between components and beam rotations in complex mirror systems are calculated accurately so that coherent interactions in phased arrays and coupled devices may be treated correctly.

Rotating full- and reduced-dimensional quantum chemical models of molecules

NASA Astrophysics Data System (ADS)

Fábri, Csaba; Mátyus, Edit; Császár, Attila G.

2011-02-01

A flexible protocol, applicable to semirigid as well as floppy polyatomic systems, is developed for the variational solution of the rotational-vibrational Schrödinger equation. The kinetic energy operator is expressed in terms of curvilinear coordinates, describing the internal motion, and rotational coordinates, characterizing the orientation of the frame fixed to the nonrigid body. Although the analytic form of the kinetic energy operator might be very complex, it does not need to be known a priori within this scheme as it is constructed automatically and numerically whenever needed. The internal coordinates can be chosen to best represent the system of interest and the body-fixed frame is not restricted to an embedding defined with respect to a single reference geometry. The features of the technique mentioned make it especially well suited to treat large-amplitude nuclear motions. Reduced-dimensional rovibrational models can be defined straightforwardly by introducing constraints on the generalized coordinates. In order to demonstrate the flexibility of the protocol and the associated computer code, the inversion-tunneling of the ammonia (14NH3) molecule is studied using one, two, three, four, and six active vibrational degrees of freedom, within both vibrational and rovibrational variational computations. For example, the one-dimensional inversion-tunneling model of ammonia is considered also for nonzero rotational angular momenta. It turns out to be difficult to significantly improve upon this simple model. Rotational-vibrational energy levels are presented for rotational angular momentum quantum numbers J = 0, 1, 2, 3, and 4.

Investigation of the ionospheric Faraday rotation for use in orbit corrections

NASA Technical Reports Server (NTRS)

Llewellyn, S. K.; Bent, R. B.; Nesterczuk, G.

1974-01-01

The possibility of mapping the Faraday factors on a worldwide basis was examined as a simple method of representing the conversion factors for any possible user. However, this does not seem feasible. The complex relationship between the true magnetic coordinates and the geographic latitude, longitude, and azimuth angles eliminates the possibility of setting up some simple tables that would yield worldwide results of sufficient accuracy. Tabular results for specific stations can easily be produced or could be represented in graphic form.

High-accuracy optical extensometer based on coordinate transform in two-dimensional digital image correlation

NASA Astrophysics Data System (ADS)

Lv, Zeqian; Xu, Xiaohai; Yan, Tianhao; Cai, Yulong; Su, Yong; Zhang, Qingchuan

2018-01-01

In the measurement of plate specimens, traditional two-dimensional (2D) digital image correlation (DIC) is challenged by two aspects: (1) the slant optical axis (misalignment of the optical camera axis and the object surface) and (2) out-of-plane motions (including translations and rotations) of the specimens. There are measurement errors in the results measured by 2D DIC, especially when the out-of-plane motions are big enough. To solve this problem, a novel compensation method has been proposed to correct the unsatisfactory results. The proposed compensation method consists of three main parts: 1) a pre-calibration step is used to determine the intrinsic parameters and lens distortions; 2) a compensation panel (a rigid panel with several markers located at known positions) is mounted to the specimen to track the specimen's motion so that the relative coordinate transformation between the compensation panel and the 2D DIC setup can be calculated using the coordinate transform algorithm; 3) three-dimensional world coordinates of measuring points on the specimen can be reconstructed via the coordinate transform algorithm and used to calculate deformations. Simulations have been carried out to validate the proposed compensation method. Results come out that when the extensometer length is 400 pixels, the strain accuracy reaches 10 με no matter out-of-plane translations (less than 1/200 of the object distance) nor out-of-plane rotations (rotation angle less than 5°) occur. The proposed compensation method leads to good results even when the out-of-plane translation reaches several percents of the object distance or the out-of-plane rotation angle reaches tens of degrees. The proposed compensation method has been applied in tensile experiments to obtain high-accuracy results as well.

Conjunct rotation: Codman's paradox revisited.

PubMed

Wolf, Sebastian I; Fradet, Laetitia; Rettig, Oliver

2009-05-01

This contribution mathematically formalizes Codman's idea of conjunct rotation, a term he used in 1934 to describe a paradoxical phenomenon arising from a closed-loop arm movement. Real (axial) rotation is distinguished from conjunct rotation. For characterizing the latter, the idea of reference vector fields is developed to define the neutral axial position of the humerus for any given orientation of its long axis. This concept largely avoids typical coordinate singularities arising from decomposition of 3D joint motion and therefore can be used for postural (axial) assessment of the shoulder joint both clinically and in sports science in almost the complete accessible range of motion. The concept, even though algebraic rather complex, might help to get an easier and more intuitive understanding of axial rotation of the shoulder in complex movements present in daily life and in sports.

Rotation of endosomes demonstrates coordination of molecular motors during axonal transport

PubMed Central

Kaplan, Luke; Ierokomos, Athena; Chowdary, Praveen; Bryant, Zev; Cui, Bianxiao

2018-01-01

Long-distance axonal transport is critical to the maintenance and function of neurons. Robust transport is ensured by the coordinated activities of multiple molecular motors acting in a team. Conventional live-cell imaging techniques used in axonal transport studies detect this activity by visualizing the translational dynamics of a cargo. However, translational measurements are insensitive to torques induced by motor activities. By using gold nanorods and multichannel polarization microscopy, we simultaneously measure the rotational and translational dynamics for thousands of axonally transported endosomes. We find that the rotational dynamics of an endosome provide complementary information regarding molecular motor activities to the conventionally tracked translational dynamics. Rotational dynamics correlate with translational dynamics, particularly in cases of increased rotation after switches between kinesin- and dynein-mediated transport. Furthermore, unambiguous measurement of nanorod angle shows that endosome-contained nanorods align with the orientation of microtubules, suggesting a direct mechanical linkage between the ligand-receptor complex and the microtubule motors. PMID:29536037

Airflows and turbulent flux measurements in mountainous terrain: Part 1. Canopy and local effects

USGS Publications Warehouse

Turnipseed, Andrew A.; Anderson, Dean E.; Blanken, Peter D.; Baugh, William M.; Monson, Russell K.

2003-01-01

We have studied the effects of local topography and canopy structure on turbulent flux measurements at a site located in mountainous terrain within a subalpine, coniferous forest. Our primary aim was to determine whether the complex terrain of the site affects the accuracy of eddy flux measurements from a practical perspective. We observed displacement heights, roughness lengths, spectral peaks, turbulent length scales, and profiles of turbulent intensities that were comparable in magnitude and pattern to those reported for forest canopies in simpler terrain. We conclude that in many of these statistical measures, the local canopy exerts considerably more influence than does topographical complexity. Lack of vertical flux divergence and modeling suggests that the flux footprints for the site are within the standards acceptable for the application of flux statistics. We investigated three different methods of coordinate rotation: double rotation (DR), triple rotation (TR), and planar-fit rotation (PF). Significant variability in rotation angles at low wind speeds was encountered with the commonly used DR and TR methods, as opposed to the PF method, causing some overestimation of the fluxes. However, these differences in fluxes were small when applied to large datasets involving sensible heat and CO2 fluxes. We observed evidence of frequent drainage flows near the ground during stable, stratified conditions at night. Concurrent with the appearance of these flows, we observed a positive bias in the mean vertical wind speed, presumably due to subtle topographic variations inducing a flow convergence below the measurement sensors. In the presence of such drainage flows, advection of scalars and non-zero bias in the mean vertical wind speed can complicate closure of the mass conservation budget at the site.

Axial coordination and conformational heterogeneity of nickel(II) tetraphenylprophyrin complexes with nitrogenous bases

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

Jia, S.L.; Song, X.Z.; Ma, J.G.

1998-08-24

Axial ligation of nickel(II) 5,10,15,20-tetraphenylporphyrin (NiTPP) with pyrrolidine or piperidine has been investigated using X-ray crystallography, UV-visible spectroscopy, resonance Raman spectroscopy, and molecular mechanics (MM) calculations. Distinct v{sub 4} Raman lines are found for the 4-, 5-, and 6-coordinate species of NiTPP. The equilibrium constants for addition of the first and second pyrrolidine axial ligands are 1.1 and 3.8 M{sup {minus}1}, respectively. The differences in the calculated energies of the conformers having different ligand rotational angles are small so they may coexist in solution. Because of the similarity in macrocyclic structural parameters of these conformers and the free rotation ofmore » the axial ligands, narrow and symmetric v{sub 2} and v{sub 8} Raman lines are observed. Nonetheless, the normal-coordinate structural-decomposition analysis of the nonplanar distortions of the calculated structures and the crystal structure of the bis(piperidine) complex reveals a relationship between the orientations of axial ligand(s) and the macrocyclic distortions. For the 5-coordinate complex with the plane of the axial ligand bisecting the Ni-N{sub pyrrole} bonds, a primarily ruffled deformation results. With the ligand plane eclipsing the Ni-N{sub pyrrole} bonds, a mainly saddled deformation occurs. With the addition of the second axial ligand, the small doming of the 5-coordinate complexes disappears, and ruffling or saddling deformations change depending on the relative orientation of the two axial ligands. The crystal structure of the NiTPP bis(piperidine) complex shows a macrocycle distortion composed of wav(x) and wav(y) symmetric deformations, but no ruffling, saddling, or doming. The difference in the calculated and observed distortions results partly from the phenyl group orientation imposed by crystal packing forces. MM calculations predict three stable conformers (ruf, sad, and planar) for 4-coordinate NiTPP, and resonance Raman evidence for these conformers was given previously.« less

Deblurring for spatial and temporal varying motion with optical computing

NASA Astrophysics Data System (ADS)

Xiao, Xiao; Xue, Dongfeng; Hui, Zhao

2016-05-01

A way to estimate and remove spatially and temporally varying motion blur is proposed, which is based on an optical computing system. The translation and rotation motion can be independently estimated from the joint transform correlator (JTC) system without iterative optimization. The inspiration comes from the fact that the JTC system is immune to rotation motion in a Cartesian coordinate system. The work scheme of the JTC system is designed to keep switching between the Cartesian coordinate system and polar coordinate system in different time intervals with the ping-pang handover. In the ping interval, the JTC system works in the Cartesian coordinate system to obtain a translation motion vector with optical computing speed. In the pang interval, the JTC system works in the polar coordinate system. The rotation motion is transformed to the translation motion through coordinate transformation. Then the rotation motion vector can also be obtained from JTC instantaneously. To deal with continuous spatially variant motion blur, submotion vectors based on the projective motion path blur model are proposed. The submotion vectors model is more effective and accurate at modeling spatially variant motion blur than conventional methods. The simulation and real experiment results demonstrate its overall effectiveness.

Simultaneous and coordinated rotational switching of all molecular rotors in a network

DOE PAGES

Zhang, Y.; Kersell, H.; Stefak, R.; ...

2016-05-09

A range of artificial molecular systems have been created that can exhibit controlled linear and rotational motion. In the development of such systems, a key step is the addition of communication between molecules in a network. Here, we show that a two-dimensional array of dipolar molecular rotors can undergo simultaneous rotational switching by applying an electric field from the tip of a scanning tunnelling microscope. Several hundred rotors made from porphyrin-based double-decker complexes can be simultaneously rotated when in a hexagonal rotor network on a Cu(111) surface by applying biases above ±1 V at 80 K. The phenomenon is observedmore » only in a hexagonal rotor network due to the degeneracy of the ground state dipole rotational energy barrier of the system. Defects are essential to increase electric torque on the rotor network and to stabilize the switched rotor domains. At low biases and low initial rotator angles, slight reorientations of individual rotors can occur resulting in the rotator arms pointing in different directions. In conclusion, analysis reveals that the rotator arm directions here are not random, but are coordinated to minimize energy via cross talk among the rotors through dipolar interactions.« less

Rotational control of computer generated holograms.

PubMed

Preece, Daryl; Rubinsztein-Dunlop, Halina

2017-11-15

We develop a basis for three-dimensional rotation of arbitrary light fields created by computer generated holograms. By adding an extra phase function into the kinoform, any light field or holographic image can be tilted in the focal plane with minimized distortion. We present two different approaches to rotate an arbitrary hologram: the Scheimpflug method and a novel coordinate transformation method. Experimental results are presented to demonstrate the validity of both proposed methods.

An improved rotated staggered-grid finite-difference method with fourth-order temporal accuracy for elastic-wave modeling in anisotropic media

DOE PAGES

Gao, Kai; Huang, Lianjie

2017-08-31

The rotated staggered-grid (RSG) finite-difference method is a powerful tool for elastic-wave modeling in 2D anisotropic media where the symmetry axes of anisotropy are not aligned with the coordinate axes. We develop an improved RSG scheme with fourth-order temporal accuracy to reduce the numerical dispersion associated with prolonged wave propagation or a large temporal step size. The high-order temporal accuracy is achieved by including high-order temporal derivatives, which can be converted to high-order spatial derivatives to reduce computational cost. Dispersion analysis and numerical tests show that our method exhibits very low temporal dispersion even with a large temporal step sizemore » for elastic-wave modeling in complex anisotropic media. Using the same temporal step size, our method is more accurate than the conventional RSG scheme. In conclusion, our improved RSG scheme is therefore suitable for prolonged modeling of elastic-wave propagation in 2D anisotropic media.« less

An improved rotated staggered-grid finite-difference method with fourth-order temporal accuracy for elastic-wave modeling in anisotropic media

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

Gao, Kai; Huang, Lianjie

The rotated staggered-grid (RSG) finite-difference method is a powerful tool for elastic-wave modeling in 2D anisotropic media where the symmetry axes of anisotropy are not aligned with the coordinate axes. We develop an improved RSG scheme with fourth-order temporal accuracy to reduce the numerical dispersion associated with prolonged wave propagation or a large temporal step size. The high-order temporal accuracy is achieved by including high-order temporal derivatives, which can be converted to high-order spatial derivatives to reduce computational cost. Dispersion analysis and numerical tests show that our method exhibits very low temporal dispersion even with a large temporal step sizemore » for elastic-wave modeling in complex anisotropic media. Using the same temporal step size, our method is more accurate than the conventional RSG scheme. In conclusion, our improved RSG scheme is therefore suitable for prolonged modeling of elastic-wave propagation in 2D anisotropic media.« less

Broadband Ftmw Spectroscopy of 2-METHYLIMIDAZOLE and Complexes with Water and Argon

NASA Astrophysics Data System (ADS)

Medcraft, Chris; Heitkämper, Juliane; Mullaney, John C.; Walker, Nick

2017-06-01

The rotational spectrum of 2-methylimidazole has been measured using laser ablation chirped-pulse Fourier transform microwave spectroscopy from 2-18.5 GHz. 2-methylimidazole was laser vaporised then entrained within an argon buffer gas undergoing supersonic expansion allowing for efficient rotational cooling. Carbon-13 and nitrogen-15 isotopologues were measured in natural abundance and substitution coordinates have been determined. The barrier to internal rotation of the methyl group was found to be 122.697(20) cm^{-1}. Nuclear quadropole coupling constants for the two nitrogen nuclei were determined via a rigid rotor fit of the A internal rotor state. Complexes with water and argon were also observed and fit in a similar way.

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

Schiefer, H., E-mail: johann.schiefer@kssg.ch; Peters, S.; Plasswilm, L.

Purpose: For stereotactic radiosurgery, the AAPM Report No. 54 [AAPM Task Group 42 (AAPM, 1995)] requires the overall stability of the isocenter (couch, gantry, and collimator) to be within a 1 mm radius. In reality, a rotating system has no rigid axis and thus no isocenter point which is fixed in space. As a consequence, the isocenter concept is reviewed here. It is the aim to develop a measurement method following the revised definitions. Methods: The mechanical isocenter is defined here by the point which rotates on the shortest path in the room coordinate system. The path is labeled asmore » “isocenter path.” Its center of gravity is assumed to be the mechanical isocenter. Following this definition, an image-based and radiation-free measurement method was developed. Multiple marker pairs in a plane perpendicular to the assumed gantry rotation axis of a linear accelerator are imaged with a smartphone application from several rotation angles. Each marker pair represents an independent measuring system. The room coordinates of the isocenter path and the mechanical isocenter are calculated based on the marker coordinates. The presented measurement method is by this means strictly focused on the mechanical isocenter. Results: The measurement result is available virtually immediately following completion of measurement. When 12 independent measurement systems are evaluated, the standard deviations of the isocenter path points and mechanical isocenter coordinates are 0.02 and 0.002 mm, respectively. Conclusions: The measurement is highly accurate, time efficient, and simple to adapt. It is therefore suitable for regular checks of the mechanical isocenter characteristics of the gantry and collimator rotation axis. When the isocenter path is reproducible and its extent is in the range of the needed geometrical accuracy, it should be taken into account in the planning process. This is especially true for stereotactic treatments and radiosurgery.« less

Motion state analysis of space target based on optical cross section

NASA Astrophysics Data System (ADS)

Tian, Qichen; Li, Zhi; Xu, Can; Liu, Chenghao

2017-10-01

In order to solve the problem that the movement state analysis method of the space target based on OCS is not related to the real motion state. This paper proposes a method based on OCS for analyzing the state of space target motion. This paper first establish a three-dimensional model of real STSS satellite, then change the satellite's surface into element, and assign material to each panel according to the actual conditions of the satellite. This paper set up a motion scene according to the orbit parameters of STSS satellite in STK, and the motion states are set to three axis steady state and slowly rotating unstable state respectively. In these two states, the occlusion condition of the surface element is firstly determined, and the effective face element is selected. Then, the coordinates of the observation station and the solar coordinates in the satellite body coordinate system are input into the OCS calculation program, and the OCS variation curves of the three axis steady state and the slow rotating unstable state STSS satellite are obtained. Combining the satellite surface structure and the load situation, the OCS change curve of the three axis stabilized satellite is analyzed, and the conclude that the OCS curve fluctuates up and down when the sunlight is irradiated to the load area; By using Spectral analysis method, autocorrelation analysis and the cross residual method, the rotation speed of OCS satellite in slow rotating unstable state is analyzed, and the rotation speed of satellite is successfully reversed. By comparing the three methods, it is found that the cross residual method is more accurate.

Methods and means of Fourier-Stokes polarimetry and the spatial-frequency filtering of phase anisotropy manifestations in endometriosis diagnostics

NASA Astrophysics Data System (ADS)

Ushenko, A. G.; Dubolazov, O. V.; Ushenko, Vladimir A.; Ushenko, Yu. A.; Sakhnovskiy, M. Yu.; Prydiy, O. G.; Lakusta, I. I.; Novakovskaya, O. Yu.; Melenko, S. R.

2016-12-01

This research presents investigation results of diagnostic efficiency of a new azimuthally stable Mueller-matrix method of laser autofluorescence coordinate distributions analysis of dried polycrystalline films of uterine cavity peritoneal fluid. A new model of generalized optical anisotropy of biological tissues protein networks is proposed in order to define the processes of laser autofluorescence. The influence of complex mechanisms of both phase anisotropy (linear birefringence and optical activity) and linear (circular) dichroism is taken into account. The interconnections between the azimuthally stable Mueller-matrix elements characterizing laser autofluorescence and different mechanisms of optical anisotropy are determined. The statistic analysis of coordinate distributions of such Mueller-matrix rotation invariants is proposed. Thereupon the quantitative criteria (statistic moments of the 1st to the 4th order) of differentiation of dried polycrystalline films of peritoneal fluid - group 1 (healthy donors) and group 2 (uterus endometriosis patients) are estimated.

Rotordynamic analysis using the Complex Transfer Matrix: An application to elastomer supports using the viscoelastic correspondence principle

NASA Astrophysics Data System (ADS)

Varney, Philip; Green, Itzhak

2014-11-01

Numerous methods are available to calculate rotordynamic whirl frequencies, including analytic methods, finite element analysis, and the transfer matrix method. The typical real-valued transfer matrix (RTM) suffers from several deficiencies, including lengthy computation times and the inability to distinguish forward and backward whirl. Though application of complex coordinates in rotordynamic analysis is not novel per se, specific advantages gained from using such coordinates in a transfer matrix analysis have yet to be elucidated. The present work employs a complex coordinate redefinition of the transfer matrix to obtain reduced forms of the elemental transfer matrices in inertial and rotating reference frames, including external stiffness and damping. Application of the complex-valued state variable redefinition results in a reduction of the 8×8 RTM to the 4×4 Complex Transfer Matrix (CTM). The CTM is advantageous in that it intrinsically separates forward and backward whirl, eases symbolic manipulation by halving the transfer matrices’ dimension, and provides significant improvement in computation time. A symbolic analysis is performed on a simple overhung rotor to demonstrate the mathematical motivation for whirl frequency separation. The CTM's utility is further shown by analyzing a rotordynamic system supported by viscoelastic elastomer rings. Viscoelastic elastomer ring supports can provide significant damping while reducing the cost and complexity associated with conventional components such as squeeze film dampers. The stiffness and damping of a viscoelastic damper ring are determined herein as a function of whirl frequency using the viscoelastic correspondence principle and a constitutive fractional calculus viscoelasticity model. The CTM is then employed to obtain the characteristic equation, where the whirl frequency dependent stiffness and damping of the elastomer supports are included. The Campbell diagram is shown, demonstrating the CTM's ability to intrinsically separate synchronous whirl direction for a non-trivial rotordynamic system. Good agreement is found between the CTM results and previously obtained analytic and experimental results for the elastomer ring supported rotordynamic system.

An exact variational method to calculate rovibrational spectra of polyatomic molecules with large amplitude motion

NASA Astrophysics Data System (ADS)

Yu, Hua-Gen

2016-08-01

We report a new full-dimensional variational algorithm to calculate rovibrational spectra of polyatomic molecules using an exact quantum mechanical Hamiltonian. The rovibrational Hamiltonian of system is derived in a set of orthogonal polyspherical coordinates in the body-fixed frame. It is expressed in an explicitly Hermitian form. The Hamiltonian has a universal formulation regardless of the choice of orthogonal polyspherical coordinates and the number of atoms in molecule, which is suitable for developing a general program to study the spectra of many polyatomic systems. An efficient coupled-state approach is also proposed to solve the eigenvalue problem of the Hamiltonian using a multi-layer Lanczos iterative diagonalization approach via a set of direct product basis set in three coordinate groups: radial coordinates, angular variables, and overall rotational angles. A simple set of symmetric top rotational functions is used for the overall rotation whereas a potential-optimized discrete variable representation method is employed in radial coordinates. A set of contracted vibrationally diabatic basis functions is adopted in internal angular variables. Those diabatic functions are first computed using a neural network iterative diagonalization method based on a reduced-dimension Hamiltonian but only once. The final rovibrational energies are computed using a modified Lanczos method for a given total angular momentum J, which is usually fast. Two numerical applications to CH4 and H2CO are given, together with a comparison with previous results.

An exact variational method to calculate rovibrational spectra of polyatomic molecules with large amplitude motion

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

Yu, Hua-Gen, E-mail: hgy@bnl.gov

We report a new full-dimensional variational algorithm to calculate rovibrational spectra of polyatomic molecules using an exact quantum mechanical Hamiltonian. The rovibrational Hamiltonian of system is derived in a set of orthogonal polyspherical coordinates in the body-fixed frame. It is expressed in an explicitly Hermitian form. The Hamiltonian has a universal formulation regardless of the choice of orthogonal polyspherical coordinates and the number of atoms in molecule, which is suitable for developing a general program to study the spectra of many polyatomic systems. An efficient coupled-state approach is also proposed to solve the eigenvalue problem of the Hamiltonian using amore » multi-layer Lanczos iterative diagonalization approach via a set of direct product basis set in three coordinate groups: radial coordinates, angular variables, and overall rotational angles. A simple set of symmetric top rotational functions is used for the overall rotation whereas a potential-optimized discrete variable representation method is employed in radial coordinates. A set of contracted vibrationally diabatic basis functions is adopted in internal angular variables. Those diabatic functions are first computed using a neural network iterative diagonalization method based on a reduced-dimension Hamiltonian but only once. The final rovibrational energies are computed using a modified Lanczos method for a given total angular momentum J, which is usually fast. Two numerical applications to CH{sub 4} and H{sub 2}CO are given, together with a comparison with previous results.« less

A Separable Insertion Method to Calculate Atomic and Molecular Resonances on a FE-DVR Grid using Exterior Complex Scaling

NASA Astrophysics Data System (ADS)

Abeln, Brant Anthony

The study of metastable electronic resonances, anion or neutral states of finite lifetime, in molecules is an important area of research where currently no theoretical technique is generally applicable. The role of theory is to calculate both the position and width, which is proportional to the inverse of the lifetime, of these resonances and how they vary with respect to nuclear geometry in order to generate potential energy surfaces. These surfaces are the basis of time-dependent models of the molecular dynamics where the system moves towards vibrational excitation or fragmentation. Three fundamental electronic processes that can be modeled this way are dissociative electronic attachment, vibrational excitation through electronic impact and autoionization. Currently, experimental investigation into these processes is being preformed on polyatomic molecules while theoreticians continue their fifty-year-old search for robust methods to calculate them. The separable insertion method, investigated in this thesis, seeks to tackle the problem of calculating metastable resonances by using existing quantum chemistry tools along with a grid-based method employing exterior complex scaling (ECS). Modern quantum chemistry methods are extremely efficient at calculating ground and (bound) excited electronic states of atoms and molecules by utilizing Gaussian basis functions. These functions provide both a numerically fast and analytic solution to the necessary two-electron, six-dimensional integrals required in structure calculations. However, these computer programs, based on analytic Gaussian basis sets, cannot construct solutions that are not square-integrable, such as resonance wavefunctions. ECS, on the other hand, can formally calculate resonance solutions by rotating the asymptotic electronic coordinates into the complex plane. The complex Siegert energies for resonances, Eres = ER - iGamma/2 where ER is the real-valued position of the resonance and Gamma is the width of the resonance, can be found directly as an isolated pole in the complex energy plane. Unlike the straight complex scaling, ECS on the electronic coordinates overcomes the non-analytic behavior of the nuclear attraction potential, as a function of complex [special characters omitted] where the sum is over each nucleus in a molecular system. Discouragingly, the Gaussian basis functions, which are computationally well-suited for bound electronic structure, fail at forming an effective basis set for ECS due to the derivative discontinuity generated by the complex coordinate rotation and the piecewise defined contour. This thesis seeks to explore methods for implementing ECS indirectly without losing the numerical simplicity and power of Gaussian basis sets. The separable insertion method takes advantage of existing software by constructing a N2-term separable potential of the target system using Gaussian functions to be inserted into a finite-element discrete variable representation (FE-DVR) grid that implements ECS. This work reports an exhaustive investigation into this approach for calculating resonances. This thesis shows that this technique is successful at describing an anion shape resonance of a closed-shell atom or molecule in the static-exchange approximation. This method is applied to the 2P Be-, 2pig N2- and 2pi u CO2- shape resonances to calculate their complex Seigert energies. Additionally, many details on the exact construction of the separable potential and of the expansion basis are explored. The future work considers methods for faster convergence of the resonance energy, moving beyond the static-exchange approximation and applying this technique to polyatomic systems of interest.

Acetabular cartilage defects cause altered hip and knee joint coordination variability during gait.

PubMed

Samaan, Michael A; Teng, Hsiang-Ling; Kumar, Deepak; Lee, Sonia; Link, Thomas M; Majumdar, Sharmila; Souza, Richard B

2015-12-01

Patients with acetabular cartilage defects reported increased pain and disability compared to those without acetabular cartilage defects. The specific effects of acetabular cartilage defects on lower extremity coordination patterns are unclear. The purpose of this study was to determine hip and knee joint coordination variability during gait in those with and without acetabular cartilage defects. A combined approach, consisting of a semi-quantitative MRI-based quantification method and vector coding, was used to assess hip and knee joint coordination variability during gait in those with and without acetabular cartilage lesions. The coordination variability of the hip flexion-extension/knee rotation, hip abduction-adduction/knee rotation, and hip rotation/knee rotation joint couplings were reduced in the acetabular lesion group compared to the control group during loading response of the gait cycle. The lesion group demonstrated increased variability in the hip flexion-extension/knee rotation and hip abduction-adduction/knee rotation joint couplings, compared to the control group, during the terminal stance/pre-swing phase of gait. Reduced variability during loading response in the lesion group may suggest reduced movement strategies and a possible compensation mechanism for lower extremity instability during this phase of the gait cycle. During terminal stance/pre-swing, a larger variability in the lesion group may suggest increased movement strategies and represent a compensation or pain avoidance mechanism caused by the load applied to the hip joint. Copyright © 2015 Elsevier Ltd. All rights reserved.

Research on the electro-optical assistant landing system based on the dual camera photogrammetry algorithm

NASA Astrophysics Data System (ADS)

Mi, Yuhe; Huang, Yifan; Li, Lin

2015-08-01

Based on the location technique of beacon photogrammetry, Dual Camera Photogrammetry (DCP) algorithm was used to assist helicopters landing on the ship. In this paper, ZEMAX was used to simulate the two Charge Coupled Device (CCD) cameras imaging four beacons on both sides of the helicopter and output the image to MATLAB. Target coordinate systems, image pixel coordinate systems, world coordinate systems and camera coordinate systems were established respectively. According to the ideal pin-hole imaging model, the rotation matrix and translation vector of the target coordinate systems and the camera coordinate systems could be obtained by using MATLAB to process the image information and calculate the linear equations. On the basis mentioned above, ambient temperature and the positions of the beacons and cameras were changed in ZEMAX to test the accuracy of the DCP algorithm in complex sea status. The numerical simulation shows that in complex sea status, the position measurement accuracy can meet the requirements of the project.

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.

Detumbling control for kinematically redundant space manipulator post-grasping a rotational satellite

NASA Astrophysics Data System (ADS)

Wang, Mingming; Luo, Jianjun; Yuan, Jianping; Walter, Ulrich

2017-12-01

The objective of this paper is to establish a detumbling strategy and a coordination control scheme for a kinematically redundant space manipulator post-grasping a rotational satellite. First, the dynamics of the kinematically redundant space robot after grasping the target is presented, which lays the foundation for the coordination controller design. Subsequently, optimal detumbling and motion planning strategy for the post-capture phase is proposed based on the quartic Bézier curves and adaptive differential evolution (DE) algorithm subject to the specific constraints. Both detumbling time and control torques are taken into account for the generation of the optimal detumbling strategy. Furthermore, a coordination control scheme is presented to track the designed reference path while regulating the attitude of the chaser to a desired value, which successfully dumps the initial angular velocity of the rotational satellite and controls the base attitude synchronously. Simulation results are presented for detumbling a target with rotational motion using a 7 degree-of-freedom (DOF) redundant space manipulator, which demonstrates the effectiveness of the proposed method.

Rotational stellar structures based on the Lagrangian variational principle

NASA Astrophysics Data System (ADS)

Yasutake, Nobutoshi; Fujisawa, Kotaro; Yamada, Shoichi

2017-06-01

A new method for multi-dimensional stellar structures is proposed in this study. As for stellar evolution calculations, the Heney method is the defacto standard now, but basically assumed to be spherical symmetric. It is one of the difficulties for deformed stellar-evolution calculations to trace the potentially complex movements of each fluid element. On the other hand, our new method is very suitable to follow such movements, since it is based on the Lagrange coordinate. This scheme is also based on the variational principle, which is adopted to the studies for the pasta structures inside of neutron stars. Our scheme could be a major break through for evolution calculations of any types of deformed stars: proto-planets, proto-stars, and proto-neutron stars, etc.

Eckart frame vibration-rotation Hamiltonians: Contravariant metric tensor

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

Pesonen, Janne, E-mail: janne.pesonen@helsinki.fi

2014-02-21

Eckart frame is a unique embedding in the theory of molecular vibrations and rotations. It is defined by the condition that the Coriolis coupling of the reference structure of the molecule is zero for every choice of the shape coordinates. It is far from trivial to set up Eckart kinetic energy operators (KEOs), when the shape of the molecule is described by curvilinear coordinates. In order to obtain the KEO, one needs to set up the corresponding contravariant metric tensor. Here, I derive explicitly the Eckart frame rotational measuring vectors. Their inner products with themselves give the rotational elements, andmore » their inner products with the vibrational measuring vectors (which, in the absence of constraints, are the mass-weighted gradients of the shape coordinates) give the Coriolis elements of the contravariant metric tensor. The vibrational elements are given as the inner products of the vibrational measuring vectors with themselves, and these elements do not depend on the choice of the body-frame. The present approach has the advantage that it does not depend on any particular choice of the shape coordinates, but it can be used in conjunction with all shape coordinates. Furthermore, it does not involve evaluation of covariant metric tensors, chain rules of derivation, or numerical differentiation, and it can be easily modified if there are constraints on the shape of the molecule. Both the planar and non-planar reference structures are accounted for. The present method is particular suitable for numerical work. Its computational implementation is outlined in an example, where I discuss how to evaluate vibration-rotation energies and eigenfunctions of a general N-atomic molecule, the shape of which is described by a set of local polyspherical coordinates.« less

An analysis of a discrete complex skill using Bernstein's stages of learning.

PubMed

Smith, D R; McCabe, D R; Wilkerson, J D

2001-08-01

The purpose of this study was to provide quantitative data about changes in coordination after practicing a racquetball forehand drive serve. Novice women (N = 10) were videotaped before and after 10 min. of practicing a racquetball forehand drive serve on Day 1, and after 10-min. practice sessions on consecutive Days 2 through 5. The PEAK5 Motion Measurement System was used to evaluate the following dependent variables: (a) range of motion of the wrist, elbow, upper torso, and pelvis from backswing to ball contact: (b) racket head velocity at ball contact; and (c) coordination. Coordination was evaluated based on analysis of the angular velocity graphs of each performance to assess sequencing and timing of the segmental contributions. Shared positive contribution was assessed between adjacent 2-segment combinations: pelvis-torso and elbow-wrist. A repeated-measures analysis of variance indicated racket velocity, pelvic rotation, and upper torso rotation significantly increased over the 5 days of practice. Although participants increased their pelvic and torso ranges of motion and racket velocity, improvement in coordination was not documented.

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.

Mandibular kinematics represented by a non-orthogonal floating axis joint coordinate system.

PubMed

Leader, Joseph K; Boston, J Robert; Debski, Richard E; Rudy, Thomas E

2003-02-01

There are many methods used to represent joint kinematics (e.g., roll, pitch, and yaw angles; instantaneous center of rotation; kinematic center; helical axis). Often in biomechanics internal landmarks are inferred from external landmarks. This study represents mandibular kinematics using a non-orthogonal floating axis joint coordinate system based on 3-D geometric models with parameters that are "clinician friendly" and mathematically rigorous. Kinematics data for two controls were acquired from passive fiducial markers attached to a custom dental clutch. The geometric models were constructed from MRI data. The superior point along the arc of the long axis of the condyle was used to define the coordinate axes. The kinematic data and geometric models were registered through fiducial markers visible during both protocols. The mean absolute maxima across the subjects for sagittal rotation, coronal rotation, axial rotation, medial-lateral translation, anterior-posterior translation, and inferior-superior translation were 34.10 degrees, 1.82 degrees, 1.14 degrees, 2.31, 21.07, and 6.95 mm, respectively. All the parameters, except for one subject's axial rotation, were reproducible across two motion recording sessions. There was a linear correlation between sagittal rotation and translation, the dominant motion plane, with approximately 1.5 degrees of rotation per millimeter of translation. The novel approach of combining the floating axis system with geometric models succinctly described mandibular kinematics with reproducible and clinician friendly parameters.

Current control of PMSM based on maximum torque control reference frame

NASA Astrophysics Data System (ADS)

Ohnuma, Takumi

2017-07-01

This study presents a new method of current controls of PMSMs (Permanent Magnet Synchronous Motors) based on a maximum torque control reference frame, which is suitable for high-performance controls of the PMSMs. As the issues of environment and energy increase seriously, PMSMs, one of the AC motors, are becoming popular because of their high-efficiency and high-torque density in various applications, such as electric vehicles, trains, industrial machines, and home appliances. To use the PMSMs efficiently, a proper current control of the PMSMs is necessary. In general, a rotational coordinate system synchronizing with the rotor is used for the current control of PMSMs. In the rotating reference frame, the current control is easier because the currents on the rotating reference frame can be expressed as a direct current in the controller. On the other hand, the torque characteristics of PMSMs are non-linear and complex; the PMSMs are efficient and high-density though. Therefore, a complicated control system is required to involve the relation between the torque and the current, even though the rotating reference frame is adopted. The maximum torque control reference frame provides a simpler way to control efficiently the currents taking the torque characteristics of the PMSMs into consideration.

Influence of a Heterocyclic Nitrogen-Donor Group on the Coordination of Trivalent Actinides and Lanthanides by Aminopolycarboxylate Complexants

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

Grimes, Travis S.; Heathman, Colt R.; Jansone-Popova, Santa

Here, the novel metal chelator N-2-(pyridylmethyl)diethylenetriamine- N,N',N",N"-tetraacetic acid (DTTA-PyM) was designed to replace a single oxygen-donor acetate group of the well-known aminopolycarboxylate complexant diethylenetriamine- N,N,N',N",N"-pentaacetic acid (DTPA) with a nitrogen-donor 2-pyridylmethyl. Potentiometric, spectroscopic, computational, and radioisotope distribution methods show distinct differences for the 4f and 5f coordination environments and enhanced actinide binding due to the nitrogen-bearing heterocyclic moiety. The Am 3+, Cm 3+, and Ln 3+ complexation studies for DTTA-PyM reveal an enhanced preference, relative to DTPA, for trivalent actinide binding. Fluorescence studies indicate no changes to the octadentate coordination of trivalent curium, while evidence of heptadentate complexation of trivalentmore » europium is found in mixtures containing EuHL (aq) complexes at the same aqueous acidity. The denticity change observed for Eu 3+ suggests that complex protonation occurs on the pyridyl nitrogen. Formation of the CmHL (aq) complex is likely due to the protonation of an available carboxylate group because the carbonyl oxygen can maintain octadentate coordination through a rotation. The observed suppressed protonation of the pyridyl nitrogen in the curium complexes may be attributed to stronger trivalent actinide binding by DTTA-PyM. Density functional theory calculations indicate that added stabilization of the actinide complexes with DTTA-PyM may originate from π-back-bonding interactions between singly occupied 5f orbitals of Am 3+ and the pyridyl nitrogen. The differences between the stabilities of trivalent actinide chelates (Am 3+, Cm 3+) and trivalent lanthanide chelates (La 3+–Lu 3+) are observed in liquid–liquid extraction systems, yielding unprecedented 4f/5f differentiation when using DTTA-PyM as an aqueous holdback reagent. In addition, the enhanced nitrogen-donor softness of the new DTTA-PyM chelator was perturbed by adding a fluorine onto the pyridine group. The comparative characterization of N-(3-fluoro-2-pyridylmethyl)diethylenetriamine- N,N',N",N"-tetraacetic acid (DTTA-3-F-PyM) showed subdued 4 f/5 f differentiation due to the presence of this electron-withdrawing group.« less

Fluorescent biopsy of biological tissues in differentiation of benign and malignant tumors of prostate

NASA Astrophysics Data System (ADS)

Trifoniuk, L. I.; Ushenko, Yu. A.; Sidor, M. I.; Minzer, O. P.; Gritsyuk, M. V.; Novakovskaya, O. Y.

2014-08-01

The work consists of investigation results of diagnostic efficiency of a new azimuthally stable Mueller-matrix method of analysis of laser autofluorescence coordinate distributions of biological tissues histological sections. A new model of generalized optical anisotropy of biological tissues protein networks is proposed in order to define the processes of laser autofluorescence. The influence of complex mechanisms of both phase anisotropy (linear birefringence and optical activity) and linear (circular) dichroism is taken into account. The interconnections between the azimuthally stable Mueller-matrix elements characterizing laser autofluorescence and different mechanisms of optical anisotropy are determined. The statistic analysis of coordinate distributions of such Mueller-matrix rotation invariants is proposed. Thereupon the quantitative criteria (statistic moments of the 1st to the 4th order) of differentiation of histological sections of uterus wall tumor - group 1 (dysplasia) and group 2 (adenocarcinoma) are estimated.

System of polarization correlometry of polycrystalline layers of urine in the differentiation stage of diabetes

NASA Astrophysics Data System (ADS)

Ushenko, Yu. O.; Pashkovskaya, N. V.; Marchuk, Y. F.; Dubolazov, O. V.; Savich, V. O.

2015-08-01

The work consists of investigation results of diagnostic efficiency of a new azimuthally stable Muellermatrix method of analysis of laser autofluorescence coordinate distributions of biological liquid layers. A new model of generalized optical anisotropy of biological tissues protein networks is proposed in order to define the processes of laser autofluorescence. The influence of complex mechanisms of both phase anisotropy (linear birefringence and optical activity) and linear (circular) dichroism is taken into account. The interconnections between the azimuthally stable Mueller-matrix elements characterizing laser autofluorescence and different mechanisms of optical anisotropy are determined. The statistic analysis of coordinate distributions of such Mueller-matrix rotation invariants is proposed. Thereupon the quantitative criteria (statistic moments of the 1st to the 4th order) of differentiation of human urine polycrystalline layers for the sake of diagnosing and differentiating cholelithiasis with underlying chronic cholecystitis (group 1) and diabetes mellitus of degree II (group 2) are estimated.

A new method to acquire 3-D images of a dental cast

NASA Astrophysics Data System (ADS)

Li, Zhongke; Yi, Yaxing; Zhu, Zhen; Li, Hua; Qin, Yongyuan

2006-01-01

This paper introduced our newly developed method to acquire three-dimensional images of a dental cast. A rotatable table, a laser-knife, a mirror, a CCD camera and a personal computer made up of a three-dimensional data acquiring system. A dental cast is placed on the table; the mirror is installed beside the table; a linear laser is projected to the dental cast; the CCD camera is put up above the dental cast, it can take picture of the dental cast and the shadow in the mirror; while the table rotating, the camera records the shape of the laser streak projected on the dental cast, and transmit the data to the computer. After the table rotated one circuit, the computer processes the data, calculates the three-dimensional coordinates of the dental cast's surface. In data processing procedure, artificial neural networks are enrolled to calibrate the lens distortion, map coordinates form screen coordinate system to world coordinate system. According to the three-dimensional coordinates, the computer reconstructs the stereo image of the dental cast. It is essential for computer-aided diagnosis and treatment planning in orthodontics. In comparison with other systems in service, for example, laser beam three-dimensional scanning system, the characteristic of this three-dimensional data acquiring system: a. celerity, it casts only 1 minute to scan a dental cast; b. compact, the machinery is simple and compact; c. no blind zone, a mirror is introduced ably to reduce blind zone.

Implementation and validation of an implant-based coordinate system for RSA migration calculation.

PubMed

Laende, Elise K; Deluzio, Kevin J; Hennigar, Allan W; Dunbar, Michael J

2009-10-16

An in vitro radiostereometric analysis (RSA) phantom study of a total knee replacement was carried out to evaluate the effect of implementing two new modifications to the conventional RSA procedure: (i) adding a landmark of the tibial component as an implant marker and (ii) defining an implant-based coordinate system constructed from implant landmarks for the calculation of migration results. The motivation for these two modifications were (i) to improve the representation of the implant by the markers by including the stem tip marker which increases the marker distribution (ii) to recover clinical RSA study cases with insufficient numbers of markers visible in the implant polyethylene and (iii) to eliminate errors in migration calculations due to misalignment of the anatomical axes with the RSA global coordinate system. The translational and rotational phantom studies showed no loss of accuracy with the two new measurement methods. The RSA system employing these methods has a precision of better than 0.05 mm for translations and 0.03 degrees for rotations, and an accuracy of 0.05 mm for translations and 0.15 degrees for rotations. These results indicate that the new methods to improve the interpretability, relevance, and standardization of the results do not compromise precision and accuracy, and are suitable for application to clinical data.

Crystal structure of (18-crown-6)potassium(I) [(1,2,3,4,5-η)-cyclo-hepta-dien-yl][(1,2,3-η)-cyclo-hepta-trien-yl]cobalt(I).

PubMed

Brennessel, William W; Ellis, John E

2015-03-01

The reaction of bis-(anthracene)cobaltate(-I) with excess cyclo-hepta-triene, C7H8, resulted in a new 18-electron cobaltate containing two different seven-membered ring ligands, based on single-crystal X-ray diffraction. The asymmetric unit of this structure contains two independent cation-anion pairs of the title complex, [K(18-crown-6)][Co(η(3)-C7H7)(η(5)-C7H9)], where 18-crown-6 stands for 1,4,7,10,13,16-hexa-oxa-cyclo-octa-decane (C12H24O6), in general positions and well separated. Each (18-crown-6)potassium cation is in contact with the η(3)-coordinating ligand of one cobaltate complex. Each η(3)-coordinating ligand behaves as an allylic anion whose exo-diene moiety is bent away from the allylic plane, and thus is not involved directly in the bonding. The metal-coordinating portions of the anionic η(5) ligands are planar and one of these ligands is modeled as disordered over two positions, with occupancy ratio 0.699 (5):0.301 (5), such that one orientation is rotated by one carbon atom with respect to the other. The diffraction intensities were integrated according to non-merohedral twin law [-1 0 0/0 -1 0/0.064 0 1], a 180° rotation about reciprocal lattice axis [001], and the masses of the twin domains refined to equal amounts. As both ligands are formally coordinated as anions, the cobalt atom is best considered to be Co(I). This compound is of inter-est as the first to possess cyclo-hepta-trienyl and cyclo-hepta-dienyl ligands in an anionic metal complex.

Response of Seismometer with Symmetric Triaxial Sensor Configuration to Complex Ground Motion

NASA Astrophysics Data System (ADS)

Graizer, V.

2007-12-01

Most instruments used in seismological practice to record ground motion in all directions use three sensors oriented toward North, East and upward. In this standard configuration horizontal and vertical sensors differ in their construction because of gravity acceleration always applied to a vertical sensor. An alternative way of symmetric sensor configuration was first introduced by Galperin (1955) for petroleum exploration. In this arrangement three identical sensors are also positioned orthogonally to each other but are tilted at the same angle of 54.7 degrees to the vertical axis (triaxial system of coordinate balanced on its corner). Records obtained using symmetric configuration must be rotated into an earth referenced X, Y, Z coordinate system. A number of recent seismological instruments (e.g., broadband seismometers Streckeisen STS-2, Trillium of Nanometrics and Cronos of Kinemetrics) are using symmetric sensor configuration. In most of seismological studies it is assumed that rotational (rocking and torsion) components of earthquake ground motion are small enough to be neglected. However, recently examples were shown when rotational components are significant relative to translational components of motions. Response of pendulums installed in standard configuration (vertical and two horizontals) to complex input motion that includes rotations has been studied in a number of publications. We consider the response of pendulums in a symmetric sensor configuration to complex input motions including rotations, and the resultant triaxial system response. Possible implications of using symmetric sensor configuration in strong motion studies are discussed. Considering benefits of equal design of all three sensors in symmetric configuration, and as a result potentially lower cost of the three-component accelerograph, it may be useful for strong motion measurements not requiring high resolution post signal processing. The disadvantage of this configuration is that if one of the sensors is not working properly or there is a misalignment of sensors, it results in degradation of all three components. Symmetric sensor configuration requires identical processing of each channel putting a number of limitations on further processing of strong motion records.

Poster - Thur Eve - 77: Coordinate transformation from DICOM to DOSXYZnrc.

PubMed

Zhan, L; Jiang, R; Osei, E K

2012-07-01

DICOM format is the de facto standard for communications between therapeutic and diagnostic modalities. A plan generated by a treatment planning system (TPS) is often exported to DICOM format. BEAMnrc/DOSXYZnrc is a widely used Monte Carlo (MC) package for beam and dose simulations in radiotherapy. It has its own definition for beam orientation, which is not in compliance with the one defined in DICOM standard. Dose simulations using TPS generated plans require transformation of beam orientations to DOSXYZnrc coordinate system (c.s.) after extracting the necessary parameters from DICOM RP files. The transformation is nontrivial. There have been two studies for the coordinate transformations. The transformation equation sets derived have been helpful to BEAMnrc/DOSXYZnrc users. However, both the transformation equation sets are complex mathematically and not easy to program. In this study, we derive a new set of transformation equations, which are more compact, better understandable, and easier for computational implementation. The derivation of polar angle θ and azimuthal angle φ is similar to the existing studies by applying a series of rotations to a vector in DICOM patient c.s. The derivation of beam rotation Φ col for DOSXYZnrc, however, is different. It is obtained by a direct combination of the actual collimator rotation with the projection of the couch rotation to the collimator rotating plane. Verification of the transformation has been performed using clinical plans created with Eclipse. The comparison between Eclipse and MC results show exact geometrical agreement for field placements, together with good agreement in dose distributions. © 2012 American Association of Physicists in Medicine.

Beam coordinate transformations from DICOM to DOSXYZnrc

NASA Astrophysics Data System (ADS)

Zhan, Lixin; Jiang, Runqing; Osei, Ernest K.

2012-12-01

Digital imaging and communications in medicine (DICOM) format is the de facto standard for communications between therapeutic and diagnostic modalities. A plan generated by a treatment planning system (TPS) is often exported in DICOM format. BEAMnrc/DOSXYZnrc is a widely used Monte Carlo (MC) package for modelling the Linac head and simulating dose delivery in radiotherapy. It has its own definition of beam orientation, which is not in compliance with the one defined in the DICOM standard. MC dose calculations using information from TPS generated plans require transformation of beam orientations to the DOSXYZnrc coordinate system (c.s.) and the transformation is non-trivial. There have been two studies on the coordinate transformations. The transformation equation sets derived have been helpful to BEAMnrc/DOSXYZnrc users. However, the transformation equation sets are complex mathematically and not easy to program. In this study, we derive a new set of transformation equations, which are more compact, easily understandable, and easier for computational implementation. The derivation of the polar angle θ and the azimuthal angle φ used by DOSXYZnrc is similar to the existing studies by applying a series of rotations to a vector in DICOM patient c.s. The derivation of the beam rotation ϕcol for DOSXYZnrc, however, is different. It is obtained by a direct combination of the actual collimator rotation with the projection of the couch rotation to the collimator rotating plane. Verification of the transformation has been performed using clinical plans. The comparisons between TPS and MC results show very good geometrical agreement for field placements, together with good agreement in dose distributions.

Nuclear spin relaxation in ligands outside of the first coordination sphere in a gadolinium (III) complex: Effects of intermolecular forces

NASA Astrophysics Data System (ADS)

Kruk, Danuta; Kowalewski, Jozef

2002-07-01

This article describes paramagnetic relaxation enhancement (PRE) in systems with high electron spin, S, where there is molecular interaction between a paramagnetic ion and a ligand outside of the first coordination sphere. The new feature of our treatment is an improved handling of the electron-spin relaxation, making use of the Redfield theory. Following a common approach, a well-defined second coordination sphere is assumed, and the PRE contribution from these more distant and shorter-lived ligands is treated in a way similar to that used for the first coordination sphere. This model is called "ordered second sphere," OSS. In addition, we develop here a formalism similar to that of Hwang and Freed [J. Chem. Phys. 63, 4017 (1975)], but accounting for the electron-spin relaxation effects. We denote this formalism "diffuse second sphere," DSS. The description of the dynamics of the intermolecular dipole-dipole interaction is based on the Smoluchowski equation, with a potential of mean force related to the radial distribution function. We have used a finite-difference method to calculate numerically a correlation function for translational motion, taking into account the intermolecular forces leading to an arbitrary radial distribution of the ligand protons. The OSS and DSS models, including the Redfield description of the electron-spin relaxation, were used to interpret the PRE in an aqueous solution of a slowly rotating gadolinium (III) complex (S=7/2) bound to a protein.

Conversion of the magnetic field measured in three components on the magnetic sensor body's random coordinate system into three components on geographical coordinate system through quaternion rotation.

NASA Astrophysics Data System (ADS)

LIM, M.; PARK, Y.; Jung, H.; SHIN, Y.; Rim, H.; PARK, C.

2017-12-01

To measure all components of a physical property, for example the magnetic field, is more useful than to measure its magnitude only in interpretation and application thereafter. To convert the physical property measured in 3 components on a random coordinate system, for example on moving magnetic sensor body's coordinate system, into 3 components on a fixed coordinate system, for example on geographical coordinate system, by the rotations of coordinate system around Euler angles for example, we should have the attitude values of the sensor body in time series, which could be acquired by an INS-GNSS system of which the axes are installed coincident with those of the sensor body. But if we want to install some magnetic sensors in array at sea floor but without attitude acquisition facility of the magnetic sensors and to monitor the variation of magnetic fields in time, we should have also some way to estimate the relation between the geographical coordinate system and each sensor body's coordinate system by comparison of the vectors only measured on both coordinate systems on the assumption that the directions of the measured magnetic field on both coordinate systems are the same. For that estimation, we have at least 3 ways. The first one is to calculate 3 Euler angles phi, theta, psi from the equation Vgeograph = Rx(phi) Ry(theta) Rz(psi) Vrandom, where Vgeograph is the vector on geographical coordinate system etc. and Rx(phi) is the rotation matrix around the x axis by the angle phi etc. The second one is to calculate the difference of inclination and declination between the 2 vectors on spherical coordinate system. The third one, used by us for this study, is to calculate the angle of rotation along a great circle around the rotation axis, and the direction of the rotation axis. We installed no. 1 and no. 2 FVM-400 fluxgate magnetometers in array near Cheongyang Geomagnetic Observatory (IAGA code CYG) and acquired time series of magnetic fields for CYG and for the two magnetometers. Once the angle of rotation and the direction of the rotation axis for each couple of CYG and no. 1 and of CYG and no. 2 estimated, we rotated the measured time series of vectors using quaternion rotation to get 3 time series of magnetic fields all on geographical coordinate system, which were used for tracing the moving magnetic bodies along time in that area.

A microscopic derivation of nuclear collective rotation-vibration model and its application to nuclei

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

Gulshani, P., E-mail: matlap@bell.net

We derive a microscopic version of the successful phenomenological hydrodynamic model of Bohr-Davydov-Faessler-Greiner for collective rotation-vibration motion of an axially symmetric deformed nucleus. The derivation is not limited to small oscillation amplitude. The nuclear Schrodinger equation is canonically transformed to collective co-ordinates, which is then linearized using a constrained variational method. The associated constraints are imposed on the wavefunction rather than on the particle co-ordinates. The approach yields three self-consistent, time-reversal invariant, cranking-type Schrodinger equations for the rotation-vibration and intrinsic motions, and a self-consistency equation. For harmonic oscillator mean-field potentials, these equations are solved in closed forms for excitation energy,more » cut-off angular momentum, and other nuclear properties for the ground-state rotational band in some deformed nuclei. The results are compared with measured data.« less

Coordinate measuring machine test standard apparatus and method

DOEpatents

Bieg, L.F.

1994-08-30

A coordinate measuring machine test standard apparatus and method are disclosed which includes a rotary spindle having an upper phase plate and an axis of rotation, a kinematic ball mount attached to the phase plate concentric with the axis of rotation of the phase plate, a groove mounted at the circumference of the phase plate, and an arm assembly which rests in the groove. The arm assembly has a small sphere at one end and a large sphere at the other end. The small sphere may be a coordinate measuring machine probe tip and may have variable diameters. The large sphere is secured in the kinematic ball mount and the arm is held in the groove. The kinematic ball mount includes at least three mounting spheres and the groove is an angular locating groove including at least two locking spheres. The arm may have a hollow inner core and an outer layer. The rotary spindle may be a ratio reducer. The device is used to evaluate the measuring performance of a coordinate measuring machine for periodic recertification, including 2 and 3 dimensional accuracy, squareness, straightness, and angular accuracy. 5 figs.

Coordinate measuring machine test standard apparatus and method

DOEpatents

Bieg, Lothar F.

1994-08-30

A coordinate measuring machine test standard apparatus and method which iudes a rotary spindle having an upper phase plate and an axis of rotation, a kinematic ball mount attached to the phase plate concentric with the axis of rotation of the phase plate, a groove mounted at the circumference of the phase plate, and an arm assembly which rests in the groove. The arm assembly has a small sphere at one end and a large sphere at the other end. The small sphere may be a coordinate measuring machine probe tip and may have variable diameters. The large sphere is secured in the kinematic ball mount and the arm is held in the groove. The kinematic ball mount includes at least three mounting spheres and the groove is an angular locating groove including at least two locking spheres. The arm may have a hollow inner core and an outer layer. The rotary spindle may be a ratio reducer. The device is used to evaluate the measuring performance of a coordinate measuring machine for periodic recertification, including 2 and 3 dimensional accuracy, squareness, straightness, and angular accuracy.

Hydrostatic Equilibria of Rotating Stars with Realistic Equation of State

NASA Astrophysics Data System (ADS)

Yasutake, Nobutoshi; Fujisawa, Kotaro; Okawa, Hirotada; Yamada, Shoichi

Stars rotate generally, but it is a non-trivial issue to obtain hydrostatic equilibria for rapidly rotating stars theoretically, especially for baroclinic cases, in which the pressure depends not only on the density, but also on the temperature and compositions. It is clear that the stellar structures with realistic equation of state are the baroclinic cases, but there are not so many studies for such equilibria. In this study, we propose two methods to obtain hydrostatic equilibria considering rotation and baroclinicity, namely the weak-solution method and the strong-solution method. The former method is based on the variational principle, which is also applied to the calculation of the inhomogeneous phases, known as the pasta structures, in crust of neutron stars. We found this method might break the balance equation locally, then introduce the strong-solution method. Note that our method is formulated in the mass coordinate, and it is hence appropriated for the stellar evolution calculations.

Formation of novel transition metal hydride complexes with ninefold hydrogen coordination

PubMed Central

Takagi, Shigeyuki; Iijima, Yuki; Sato, Toyoto; Saitoh, Hiroyuki; Ikeda, Kazutaka; Otomo, Toshiya; Miwa, Kazutoshi; Ikeshoji, Tamio; Orimo, Shin-ichi

2017-01-01

Ninefold coordination of hydrogen is very rare, and has been observed in two different hydride complexes comprising rhenium and technetium. Herein, based on a theoretical/experimental approach, we present evidence for the formation of ninefold H- coordination hydride complexes of molybdenum ([MoH9]3−), tungsten ([WH9]3−), niobium ([NbH9]4−) and tantalum ([TaH9]4−) in novel complex transition-metal hydrides, Li5MoH11, Li5WH11, Li6NbH11 and Li6TaH11, respectively. All of the synthesized materials are insulated with band gaps of approximately 4 eV, but contain a sufficient amount of hydrogen to cause the H 1s-derived states to reach the Fermi level. Such hydrogen-rich materials might be of interest for high-critical-temperature superconductivity if the gaps close under compression. Furthermore, the hydride complexes exhibit significant rotational motions associated with anharmonic librations at room temperature, which are often discussed in relation to the translational diffusion of cations in alkali-metal dodecahydro-closo-dodecaborates and strongly point to the emergence of a fast lithium conduction even at room temperature. PMID:28287143

CLASSICAL AREAS OF PHENOMENOLOGY: Material parameter equation for rotating elliptical spherical cloaks

NASA Astrophysics Data System (ADS)

Ma, Hua; Qu, Shao-Bo; Xu, Zhuo; Zhang, Jie-Qiu; Wang, Jia-Fu

2009-01-01

By using the coordinate transformation method, we have deduced the material parameter equation for rotating elliptical spherical cloaks and carried out simulation as well. The results indicate that the rotating elliptical spherical cloaking shell, which is made of meta-materials whose permittivity and permeability are governed by the equation deduced in this paper, can achieve perfect invisibility by excluding electromagnetic fields from the internal region without disturbing any external field.

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.

Modal testing of a rotating wind turbine

NASA Astrophysics Data System (ADS)

Carne, T. G.; Nord, A. R.

1982-11-01

A testing technique was developed to measure the modes of vibration of a rotating vertical-axis wind turbine. This technique was applied to the Sandia Two-Meter Turbine, where the changes in individual modal frequencies as a function of the rotational speed were tracked from 0 rpm (parked) to 600 rpm. During rotational testing, the structural response was measured using a combination of strain gages and accelerometers, passing the signals through slip rings. Excitation of the turbine structure was provided by a scheme which suddenly released a pretensioned cable, thus plucking the turbine as it was rotating at a set speed. In addition to calculating the real modes of the parked turbine, the modes of the rotating turbine were also determined at several rotational speeds. The modes of the rotating system proved to be complex due to centrifugal and Coriolis effects. The modal data for the parked turbine were used to update a finite-element model. Also, the measured modal parameters for the rotating turbine were compared to the analytical results, thus verifying the analytical procedures used to incorporate the effects of the rotating coordinate system.

A line-source method for aligning on-board and other pinhole SPECT systems

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

Yan, Susu; Bowsher, James; Yin, Fang-Fang

2013-12-15

Purpose: In order to achieve functional and molecular imaging as patients are in position for radiation therapy, a robotic multipinhole SPECT system is being developed. Alignment of the SPECT system—to the linear accelerator (LINAC) coordinate frame and to the coordinate frames of other on-board imaging systems such as cone-beam CT (CBCT)—is essential for target localization and image reconstruction. An alignment method that utilizes line sources and one pinhole projection is proposed and investigated to achieve this goal. Potentially, this method could also be applied to the calibration of the other pinhole SPECT systems.Methods: An alignment model consisting of multiple alignmentmore » parameters was developed which maps line sources in three-dimensional (3D) space to their two-dimensional (2D) projections on the SPECT detector. In a computer-simulation study, 3D coordinates of line-sources were defined in a reference room coordinate frame, such as the LINAC coordinate frame. Corresponding 2D line-source projections were generated by computer simulation that included SPECT blurring and noise effects. The Radon transform was utilized to detect angles (α) and offsets (ρ) of the line-source projections. Alignment parameters were then estimated by a nonlinear least squares method, based on the α and ρ values and the alignment model. Alignment performance was evaluated as a function of number of line sources, Radon transform accuracy, finite line-source width, intrinsic camera resolution, Poisson noise, and acquisition geometry. Experimental evaluations were performed using a physical line-source phantom and a pinhole-collimated gamma camera attached to a robot.Results: In computer-simulation studies, when there was no error in determining angles (α) and offsets (ρ) of the measured projections, six alignment parameters (three translational and three rotational) were estimated perfectly using three line sources. When angles (α) and offsets (ρ) were provided by the Radon transform, estimation accuracy was reduced. The estimation error was associated with rounding errors of Radon transform, finite line-source width, Poisson noise, number of line sources, intrinsic camera resolution, and detector acquisition geometry. Statistically, the estimation accuracy was significantly improved by using four line sources rather than three and by thinner line-source projections (obtained by better intrinsic detector resolution). With five line sources, median errors were 0.2 mm for the detector translations, 0.7 mm for the detector radius of rotation, and less than 0.5° for detector rotation, tilt, and twist. In experimental evaluations, average errors relative to a different, independent registration technique were about 1.8 mm for detector translations, 1.1 mm for the detector radius of rotation (ROR), 0.5° and 0.4° for detector rotation and tilt, respectively, and 1.2° for detector twist.Conclusions: Alignment parameters can be estimated using one pinhole projection of line sources. Alignment errors are largely associated with limited accuracy of the Radon transform in determining angles (α) and offsets (ρ) of the line-source projections. This alignment method may be important for multipinhole SPECT, where relative pinhole alignment may vary during rotation. For pinhole and multipinhole SPECT imaging on-board radiation therapy machines, the method could provide alignment of SPECT coordinates with those of CBCT and the LINAC.« less

A line-source method for aligning on-board and other pinhole SPECT systems

PubMed Central

Yan, Susu; Bowsher, James; Yin, Fang-Fang

2013-01-01

Purpose: In order to achieve functional and molecular imaging as patients are in position for radiation therapy, a robotic multipinhole SPECT system is being developed. Alignment of the SPECT system—to the linear accelerator (LINAC) coordinate frame and to the coordinate frames of other on-board imaging systems such as cone-beam CT (CBCT)—is essential for target localization and image reconstruction. An alignment method that utilizes line sources and one pinhole projection is proposed and investigated to achieve this goal. Potentially, this method could also be applied to the calibration of the other pinhole SPECT systems. Methods: An alignment model consisting of multiple alignment parameters was developed which maps line sources in three-dimensional (3D) space to their two-dimensional (2D) projections on the SPECT detector. In a computer-simulation study, 3D coordinates of line-sources were defined in a reference room coordinate frame, such as the LINAC coordinate frame. Corresponding 2D line-source projections were generated by computer simulation that included SPECT blurring and noise effects. The Radon transform was utilized to detect angles (α) and offsets (ρ) of the line-source projections. Alignment parameters were then estimated by a nonlinear least squares method, based on the α and ρ values and the alignment model. Alignment performance was evaluated as a function of number of line sources, Radon transform accuracy, finite line-source width, intrinsic camera resolution, Poisson noise, and acquisition geometry. Experimental evaluations were performed using a physical line-source phantom and a pinhole-collimated gamma camera attached to a robot. Results: In computer-simulation studies, when there was no error in determining angles (α) and offsets (ρ) of the measured projections, six alignment parameters (three translational and three rotational) were estimated perfectly using three line sources. When angles (α) and offsets (ρ) were provided by the Radon transform, estimation accuracy was reduced. The estimation error was associated with rounding errors of Radon transform, finite line-source width, Poisson noise, number of line sources, intrinsic camera resolution, and detector acquisition geometry. Statistically, the estimation accuracy was significantly improved by using four line sources rather than three and by thinner line-source projections (obtained by better intrinsic detector resolution). With five line sources, median errors were 0.2 mm for the detector translations, 0.7 mm for the detector radius of rotation, and less than 0.5° for detector rotation, tilt, and twist. In experimental evaluations, average errors relative to a different, independent registration technique were about 1.8 mm for detector translations, 1.1 mm for the detector radius of rotation (ROR), 0.5° and 0.4° for detector rotation and tilt, respectively, and 1.2° for detector twist. Conclusions: Alignment parameters can be estimated using one pinhole projection of line sources. Alignment errors are largely associated with limited accuracy of the Radon transform in determining angles (α) and offsets (ρ) of the line-source projections. This alignment method may be important for multipinhole SPECT, where relative pinhole alignment may vary during rotation. For pinhole and multipinhole SPECT imaging on-board radiation therapy machines, the method could provide alignment of SPECT coordinates with those of CBCT and the LINAC. PMID:24320537

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.

A spectroscopic and computational investigation of the conformational structural changes induced by hydrogen bonding networks in the glycidol-water complex.

PubMed

Conrad, A R; Teumelsan, N H; Wang, P E; Tubergen, M J

2010-01-14

Rotational spectra were recorded in natural abundance for the (13)C isotopomers of two conformers of glycidol. Moments of inertia from the (13)C isotopomers were used to calculate the substitution coordinates and C-C bond lengths of two glycidol monomer conformations. The structures of seven different conformational minima were found from ab initio (MP2/6-311++G(d,p)) optimizations of glycidol-water. The rotational spectrum of glycidol-water was recorded using microwave spectroscopy, and the rotational constants were determined to be A = 3902.331 (11) MHz, B = 2763.176 (3) MHz, and C = 1966.863 (3) MHz. Rotational spectra were also recorded for glycidol-H(2)(18)O, glycidol-D(b)OH, and glycidol-d(O)-D(2)O. The rotational spectra were assigned to the lowest-energy ab initio structure, and the structure was improved by fitting to the experimental moments of inertia. The best-fit structure shows evidence for structural changes in glycidol to accommodate formation of the intermolecular hydrogen bonding network: the O-C-C-O torsional angle in glycidol was found to increase from 40.8 degrees for the monomer to 49.9 degrees in the water complex.

Fast Approximations of the Rotational Diffusion Tensor and their Application to Structural Assembly of Molecular Complexes

PubMed Central

Berlin, Konstantin; O’Leary, Dianne P.; Fushman, David

2011-01-01

We present and evaluate a rigid-body, deterministic, molecular docking method, called ELMDOCK, that relies solely on the three-dimensional structure of the individual components and the overall rotational diffusion tensor of the complex, obtained from nuclear spin-relaxation measurements. We also introduce a docking method, called ELMPATIDOCK, derived from ELMDOCK and based on the new concept of combining the shape-related restraints from rotational diffusion with those from residual dipolar couplings, along with ambiguous contact/interface-related restraints obtained from chemical shift perturbations. ELMDOCK and ELMPATIDOCK use two novel approximations of the molecular rotational diffusion tensor that allow computationally efficient docking. We show that these approximations are accurate enough to properly dock the two components of a complex without the need to recompute the diffusion tensor at each iteration step. We analyze the accuracy, robustness, and efficiency of these methods using synthetic relaxation data for a large variety of protein-protein complexes. We also test our method on three protein systems for which the structure of the complex and experimental relaxation data are available, and analyze the effect of flexible unstructured tails on the outcome of docking. Additionally, we describe a method for integrating the new approximation methods into the existing docking approaches that use the rotational diffusion tensor as a restraint. The results show that the proposed docking method is robust against experimental errors in the relaxation data or structural rearrangements upon complex formation and is computationally more efficient than current methods. The developed approximations are accurate enough to be used in structure refinement protocols. PMID:21604302

Fast approximations of the rotational diffusion tensor and their application to structural assembly of molecular complexes.

PubMed

Berlin, Konstantin; O'Leary, Dianne P; Fushman, David

2011-07-01

We present and evaluate a rigid-body, deterministic, molecular docking method, called ELMDOCK, that relies solely on the three-dimensional structure of the individual components and the overall rotational diffusion tensor of the complex, obtained from nuclear spin-relaxation measurements. We also introduce a docking method, called ELMPATIDOCK, derived from ELMDOCK and based on the new concept of combining the shape-related restraints from rotational diffusion with those from residual dipolar couplings, along with ambiguous contact/interface-related restraints obtained from chemical shift perturbations. ELMDOCK and ELMPATIDOCK use two novel approximations of the molecular rotational diffusion tensor that allow computationally efficient docking. We show that these approximations are accurate enough to properly dock the two components of a complex without the need to recompute the diffusion tensor at each iteration step. We analyze the accuracy, robustness, and efficiency of these methods using synthetic relaxation data for a large variety of protein-protein complexes. We also test our method on three protein systems for which the structure of the complex and experimental relaxation data are available, and analyze the effect of flexible unstructured tails on the outcome of docking. Additionally, we describe a method for integrating the new approximation methods into the existing docking approaches that use the rotational diffusion tensor as a restraint. The results show that the proposed docking method is robust against experimental errors in the relaxation data or structural rearrangements upon complex formation and is computationally more efficient than current methods. The developed approximations are accurate enough to be used in structure refinement protocols. Copyright © 2011 Wiley-Liss, Inc.

An anatomically based protocol for the description of foot segment kinematics during gait.

PubMed

Leardini, A; Benedetti, M G; Catani, F; Simoncini, L; Giannini, S

1999-10-01

To design a technique for the in vivo description of ankle and other foot joint rotations to be applied in routine functional evaluation using non-invasive stereophotogrammetry. Position and orientation of tibia/fibula, calcaneus, mid-foot, 1st metatarsal and hallux segments were tracked during the stance phase of walking in nine asymptomatic subjects. Rigid clusters of reflective markers were used for foot segment pose estimation. Anatomical landmark calibration was applied for the reconstruction of anatomical landmarks. Previous studies have analysed only a limited number of joints or have proposed invasive techniques. Anatomical landmark trajectories were reconstructed in the laboratory frame using data from the anatomical calibration procedure. Anatomical co-ordinate frames were defined using the obtained landmark trajectories. Joint co-ordinate systems were used to calculate corresponding joint rotations in all three anatomical planes. The patterns of the joint rotations were highly repeatable within subjects. Consistent patterns between subjects were also exhibited at most of the joints. The method proposed enables a detailed description of ankle and other foot joint rotations on an anatomical base. Joint rotations can therefore be expressed in the well-established terminology necessary for their clinical interpretation. Functional evaluation of patients affected by foot diseases has recently called for more detailed and non-invasive protocols for the description of foot joint rotations during gait. The proposed method can help clinicians to distinguish between normal and pathological pattern of foot joint rotations, and to quantitatively assess the restoration of normal function after treatment.

Coordinate Axes and Mental Rotation Tasks: A Solomon Four Group Design.

ERIC Educational Resources Information Center

Branoff, Theodore J.

1999-01-01

Studies the effectiveness of adding coordinate axes to mental rotations tasks. Assesses the effect of the coordinate axes, the effect of pretest sensitization, and interaction between the pretest and posttest conditions. (Author/CCM)

A line-source method for aligning on-board and other pinhole SPECT systems.

PubMed

Yan, Susu; Bowsher, James; Yin, Fang-Fang

2013-12-01

In order to achieve functional and molecular imaging as patients are in position for radiation therapy, a robotic multipinhole SPECT system is being developed. Alignment of the SPECT system-to the linear accelerator (LINAC) coordinate frame and to the coordinate frames of other on-board imaging systems such as cone-beam CT (CBCT)-is essential for target localization and image reconstruction. An alignment method that utilizes line sources and one pinhole projection is proposed and investigated to achieve this goal. Potentially, this method could also be applied to the calibration of the other pinhole SPECT systems. An alignment model consisting of multiple alignment parameters was developed which maps line sources in three-dimensional (3D) space to their two-dimensional (2D) projections on the SPECT detector. In a computer-simulation study, 3D coordinates of line-sources were defined in a reference room coordinate frame, such as the LINAC coordinate frame. Corresponding 2D line-source projections were generated by computer simulation that included SPECT blurring and noise effects. The Radon transform was utilized to detect angles (α) and offsets (ρ) of the line-source projections. Alignment parameters were then estimated by a nonlinear least squares method, based on the α and ρ values and the alignment model. Alignment performance was evaluated as a function of number of line sources, Radon transform accuracy, finite line-source width, intrinsic camera resolution, Poisson noise, and acquisition geometry. Experimental evaluations were performed using a physical line-source phantom and a pinhole-collimated gamma camera attached to a robot. In computer-simulation studies, when there was no error in determining angles (α) and offsets (ρ) of the measured projections, six alignment parameters (three translational and three rotational) were estimated perfectly using three line sources. When angles (α) and offsets (ρ) were provided by the Radon transform, estimation accuracy was reduced. The estimation error was associated with rounding errors of Radon transform, finite line-source width, Poisson noise, number of line sources, intrinsic camera resolution, and detector acquisition geometry. Statistically, the estimation accuracy was significantly improved by using four line sources rather than three and by thinner line-source projections (obtained by better intrinsic detector resolution). With five line sources, median errors were 0.2 mm for the detector translations, 0.7 mm for the detector radius of rotation, and less than 0.5° for detector rotation, tilt, and twist. In experimental evaluations, average errors relative to a different, independent registration technique were about 1.8 mm for detector translations, 1.1 mm for the detector radius of rotation (ROR), 0.5° and 0.4° for detector rotation and tilt, respectively, and 1.2° for detector twist. Alignment parameters can be estimated using one pinhole projection of line sources. Alignment errors are largely associated with limited accuracy of the Radon transform in determining angles (α) and offsets (ρ) of the line-source projections. This alignment method may be important for multipinhole SPECT, where relative pinhole alignment may vary during rotation. For pinhole and multipinhole SPECT imaging on-board radiation therapy machines, the method could provide alignment of SPECT coordinates with those of CBCT and the LINAC.

Large-deformation modal coordinates for nonrigid vehicle dynamics

NASA Technical Reports Server (NTRS)

Likins, P. W.; Fleischer, G. E.

1972-01-01

The derivation of minimum-dimension sets of discrete-coordinate and hybrid-coordinate equations of motion of a system consisting of an arbitrary number of hinge-connected rigid bodies assembled in tree topology is presented. These equations are useful for the simulation of dynamical systems that can be idealized as tree-like arrangements of substructures, with each substructure consisting of either a rigid body or a collection of elastically interconnected rigid bodies restricted to small relative rotations at each connection. Thus, some of the substructures represent elastic bodies subjected to small strains or local deformations, but possibly large gross deformations, in the hybrid formulation, distributed coordinates referred to herein as large-deformation modal coordinates, are used for the deformations of these substructures. The equations are in a form suitable for incorporation into one or more computer programs to be used as multipurpose tools in the simulation of spacecraft and other complex electromechanical systems.

Method for protein structure alignment

DOEpatents

Blankenbecler, Richard; Ohlsson, Mattias; Peterson, Carsten; Ringner, Markus

2005-02-22

This invention provides a method for protein structure alignment. More particularly, the present invention provides a method for identification, classification and prediction of protein structures. The present invention involves two key ingredients. First, an energy or cost function formulation of the problem simultaneously in terms of binary (Potts) assignment variables and real-valued atomic coordinates. Second, a minimization of the energy or cost function by an iterative method, where in each iteration (1) a mean field method is employed for the assignment variables and (2) exact rotation and/or translation of atomic coordinates is performed, weighted with the corresponding assignment variables.

Electrical wave propagation in an anisotropic model of the left ventricle based on analytical description of cardiac architecture.

PubMed

Pravdin, Sergey F; Dierckx, Hans; Katsnelson, Leonid B; Solovyova, Olga; Markhasin, Vladimir S; Panfilov, Alexander V

2014-01-01

We develop a numerical approach based on our recent analytical model of fiber structure in the left ventricle of the human heart. A special curvilinear coordinate system is proposed to analytically include realistic ventricular shape and myofiber directions. With this anatomical model, electrophysiological simulations can be performed on a rectangular coordinate grid. We apply our method to study the effect of fiber rotation and electrical anisotropy of cardiac tissue (i.e., the ratio of the conductivity coefficients along and across the myocardial fibers) on wave propagation using the ten Tusscher-Panfilov (2006) ionic model for human ventricular cells. We show that fiber rotation increases the speed of cardiac activation and attenuates the effects of anisotropy. Our results show that the fiber rotation in the heart is an important factor underlying cardiac excitation. We also study scroll wave dynamics in our model and show the drift of a scroll wave filament whose velocity depends non-monotonically on the fiber rotation angle; the period of scroll wave rotation decreases with an increase of the fiber rotation angle; an increase in anisotropy may cause the breakup of a scroll wave, similar to the mother rotor mechanism of ventricular fibrillation.

Modification of Impulse Generation During Pirouette Turns With Increased Rotational Demands.

PubMed

Zaferiou, Antonia M; Wilcox, Rand R; McNitt-Gray, Jill L

2016-10-01

This study determined how dancers regulated angular and linear impulse during the initiation of pirouettes of increased rotation. Skilled dancers (n = 11) performed single and double pirouette turns with each foot supported by a force plate. Linear and angular impulses generated by each leg were quantified and compared between turn types using probability-based statistical methods. As rotational demands increased, dancers increased the net angular impulse generated. The contribution of each leg to net angular impulse in both single and double pirouettes was influenced by stance configuration strategies. Dancers who generated more angular impulse with the push leg than with the turn leg initiated the turn with the center of mass positioned closer to the turn leg than did other dancers. As rotational demands increased, dancers tended to increase the horizontal reaction force magnitude at one or both feet; however, they used subject-specific mechanisms. By coordinating the generation of reaction forces between legs, changes in net horizontal impulse remained minimal, despite impulse regulation at each leg used to achieve more rotations. Knowledge gained regarding how an individual coordinates the generation of linear and angular impulse between both legs as rotational demand increased can help design tools to improve that individual's performance.

Optical rotation compensation for a holographic 3D display with a 360 degree horizontal viewing zone.

PubMed

Sando, Yusuke; Barada, Daisuke; Yatagai, Toyohiko

2016-10-20

A method for a continuous optical rotation compensation in a time-division-based holographic three-dimensional (3D) display with a rotating mirror is presented. Since the coordinate system of wavefronts after the mirror reflection rotates about the optical axis along with the rotation angle, compensation or cancellation is absolutely necessary to fix the reconstructed 3D object. In this study, we address this problem by introducing an optical image rotator based on a right-angle prism that rotates synchronously with the rotating mirror. The optical and continuous compensation reduces the occurrence of duplicate images, which leads to the improvement of the quality of reconstructed images. The effect of the optical rotation compensation is experimentally verified and a demonstration of holographic 3D display with the optical rotation compensation is presented.

Self-Assembled Molecular Gear: A 4:1 Complex of Rh(III)Cl Tetraarylporphyrin and Tetra(p-pyridyl)cavitand.

PubMed

Nakamura, Munechika; Kishimoto, Kazuki; Kobori, Yasuhiro; Abe, Tomoka; Yoza, Kenji; Kobayashi, Kenji

2016-09-28

The components of a 4:1 mixture of Rh(III)Cl tetrakis(4-methylphenyl)porphyrin 1 and a bowl-shaped tetra(4-pyridyl)cavitand 4 self-assemble into a 4:1 complex 14•4 via Rh-pyridyl axial coordination bonds. The single-crystal X-ray diffraction analysis and variable-temperature (VT) (1)H NMR study of 14•4 indicated that 14•4 behaves as a quadruple interlocking gear with an inner space, wherein (i) four subunits-1 are gear wheels and four p-pyridyl groups in subunit-4 are axes of gear wheels, (ii) one subunit-1 and two adjacent subunits-1 interlock with one another cooperatively, and (iii) four subunits-1 in 14•4 rotate quickly at 298 K on the NMR time scale. Together, the extremely strong porphyrin-Rh-pyridyl axial coordination bond, the rigidity of the methylene-bridge cavitand as a scaffold of the pyridyl axes, and the cruciform arrangement of the interdigitating p-tolyl groups as the teeth moiety of the gear wheels in the assembling 14-unit make 14•4 function as a quadruple interlocking gear in solution. The gear function of 14•4 was also supported by the rotation behaviors of other 4:1 complexes: 24•4 and 34•4 obtained from Rh(III)Cl tetrakis[4-(4-methylphenyl)phenyl]porphyrin 2 or Rh(III)Cl tetrakis(3,5-dialkoxyphenyl)porphyrin 3 and 4 also served as quadruple interlocking gears, whereas 14•5 obtained from 1 and tetrakis[4-(4-pyridyl)phenyl]cavitand 5 did not behave as a gear. The results of activation parameters (ΔH(⧧), ΔS(⧧), and ΔG(⧧)) obtained from Eyring plots based on line-shape analysis of the VT (1)H NMR spectra of 14•4, 24•4, and 34•4 also support the interlocking rotation (geared coupled rotation) mechanism.

VizieR Online Data Catalog: Lowell Photometric Database asteroid models (Durech+, 2016)

NASA Astrophysics Data System (ADS)

Durech, J.; Hanus, J.; Oszkiewicz, D.; Vanco, R.

2016-01-01

List of new asteroid models. For each asteroid, there is one or two pole directions in the ecliptic coordinates, the sidereal rotation period, rotation period from LCDB and its quality code (if available), the minimum and maximum lightcurve amplitude, the number of data points, and the method which was used to derive the unique rotation period. The accuracy of the sidereal rotation period is of the order of the last decimal place given. Asteroids marked with asterisk were independently confirmed by Hanus et al. (2016A&A...586A.108H). (2 data files).

Research on Aircraft Target Detection Algorithm Based on Improved Radial Gradient Transformation

NASA Astrophysics Data System (ADS)

Zhao, Z. M.; Gao, X. M.; Jiang, D. N.; Zhang, Y. Q.

2018-04-01

Aiming at the problem that the target may have different orientation in the unmanned aerial vehicle (UAV) image, the target detection algorithm based on the rotation invariant feature is studied, and this paper proposes a method of RIFF (Rotation-Invariant Fast Features) based on look up table and polar coordinate acceleration to be used for aircraft target detection. The experiment shows that the detection performance of this method is basically equal to the RIFF, and the operation efficiency is greatly improved.

Method for Estimating Three-Dimensional Knee Rotations Using Two Inertial Measurement Units: Validation with a Coordinate Measurement Machine

PubMed Central

Vitali, Rachel V.; Cain, Stephen M.; Zaferiou, Antonia M.; Ojeda, Lauro V.; Perkins, Noel C.

2017-01-01

Three-dimensional rotations across the human knee serve as important markers of knee health and performance in multiple contexts including human mobility, worker safety and health, athletic performance, and warfighter performance. While knee rotations can be estimated using optical motion capture, that method is largely limited to the laboratory and small capture volumes. These limitations may be overcome by deploying wearable inertial measurement units (IMUs). The objective of this study is to present a new IMU-based method for estimating 3D knee rotations and to benchmark the accuracy of the results using an instrumented mechanical linkage. The method employs data from shank- and thigh-mounted IMUs and a vector constraint for the medial-lateral axis of the knee during periods when the knee joint functions predominantly as a hinge. The method is carefully validated using data from high precision optical encoders in a mechanism that replicates 3D knee rotations spanning (1) pure flexion/extension, (2) pure internal/external rotation, (3) pure abduction/adduction, and (4) combinations of all three rotations. Regardless of the movement type, the IMU-derived estimates of 3D knee rotations replicate the truth data with high confidence (RMS error < 4° and correlation coefficient r≥0.94). PMID:28846613

Crystal structure of cis-tetra-aqua-dichlorido-cobalt(II) sulfolane disolvate.

PubMed

Boudraa, Mhamed; Bouacida, Sofiane; Bouchareb, Hasna; Merazig, Hocine; Chtoun, El Hossain

2015-02-01

In the title compound, [CoCl2(H2O)4]·2C4H8SO2, the Co(II) cation is located on the twofold rotation axis and is coordinated by four water mol-ecules and two adjacent chloride ligands in a slightly distorted octa-hedral coordination environment. The cisoid angles are in the range 83.27 (5)-99.66 (2)°. The three transoid angles deviate significantly from the ideal linear angle. The crystal packing can be described as a linear arrangement of complex units along c formed by bifurcated O-H⋯Cl hydrogen bonds between two water mol-ecules from one complex unit towards one chloride ligand of the neighbouring complex. Two solvent mol-ecules per complex are attached to this infinite chain via O-H⋯O hydrogen bonds in which water mol-ecules act as the hydrogen-bond donor and sulfolane O atoms as the hydrogen-bond acceptor sites.

On differential transformations between Cartesian and curvilinear (geodetic) coordinates

NASA Technical Reports Server (NTRS)

Soler, T.

1976-01-01

Differential transformations are developed between Cartesian and curvilinear orthogonal coordinates. Only matrix algebra is used for the presentation of the basic concepts. After defining the reference systems used the rotation (R), metric (H), and Jacobian (J) matrices of the transformations between cartesian and curvilinear coordinate systems are introduced. A value of R as a function of H and J is presented. Likewise an analytical expression for J(-1) as a function of H(-2) and R is obtained. Emphasis is placed on showing that differential equations are equivalent to conventional similarity transformations. Scaling methods are discussed along with ellipsoidal coordinates. Differential transformations between elipsoidal and geodetic coordinates are established.

Movable Cameras And Monitors For Viewing Telemanipulator

NASA Technical Reports Server (NTRS)

Diner, Daniel B.; Venema, Steven C.

1993-01-01

Three methods proposed to assist operator viewing telemanipulator on video monitor in control station when video image generated by movable video camera in remote workspace of telemanipulator. Monitors rotated or shifted and/or images in them transformed to adjust coordinate systems of scenes visible to operator according to motions of cameras and/or operator's preferences. Reduces operator's workload and probability of error by obviating need for mental transformations of coordinates during operation. Methods applied in outer space, undersea, in nuclear industry, in surgery, in entertainment, and in manufacturing.

Principal component analysis of molecular dynamics: On the use of Cartesian vs. internal coordinates

NASA Astrophysics Data System (ADS)

Sittel, Florian; Jain, Abhinav; Stock, Gerhard

2014-07-01

Principal component analysis of molecular dynamics simulations is a popular method to account for the essential dynamics of the system on a low-dimensional free energy landscape. Using Cartesian coordinates, first the translation and overall rotation need to be removed from the trajectory. Since the rotation depends via the moment of inertia on the molecule's structure, this separation is only straightforward for relatively rigid systems. Adopting millisecond molecular dynamics simulations of the folding of villin headpiece and the functional dynamics of BPTI provided by D. E. Shaw Research, it is demonstrated via a comparison of local and global rotational fitting that the structural dynamics of flexible molecules necessarily results in a mixing of overall and internal motion. Even for the small-amplitude functional motion of BPTI, the conformational distribution obtained from a Cartesian principal component analysis therefore reflects to some extend the dominant overall motion rather than the much smaller internal motion of the protein. Internal coordinates such as backbone dihedral angles, on the other hand, are found to yield correct and well-resolved energy landscapes for both examples. The virtues and shortcomings of the choice of various fitting schemes and coordinate sets as well as the generality of these results are discussed in some detail.

Principal component analysis of molecular dynamics: on the use of Cartesian vs. internal coordinates.

PubMed

Sittel, Florian; Jain, Abhinav; Stock, Gerhard

2014-07-07

Principal component analysis of molecular dynamics simulations is a popular method to account for the essential dynamics of the system on a low-dimensional free energy landscape. Using Cartesian coordinates, first the translation and overall rotation need to be removed from the trajectory. Since the rotation depends via the moment of inertia on the molecule's structure, this separation is only straightforward for relatively rigid systems. Adopting millisecond molecular dynamics simulations of the folding of villin headpiece and the functional dynamics of BPTI provided by D. E. Shaw Research, it is demonstrated via a comparison of local and global rotational fitting that the structural dynamics of flexible molecules necessarily results in a mixing of overall and internal motion. Even for the small-amplitude functional motion of BPTI, the conformational distribution obtained from a Cartesian principal component analysis therefore reflects to some extend the dominant overall motion rather than the much smaller internal motion of the protein. Internal coordinates such as backbone dihedral angles, on the other hand, are found to yield correct and well-resolved energy landscapes for both examples. The virtues and shortcomings of the choice of various fitting schemes and coordinate sets as well as the generality of these results are discussed in some detail.

Optimizing Water Exchange Rates and Rotational Mobility for High-Relaxivity of a Novel Gd-DO3A Derivative Complex Conjugated to Inulin as Macromolecular Contrast Agents for MRI.

PubMed

Granato, Luigi; Vander Elst, Luce; Henoumont, Celine; Muller, Robert N; Laurent, Sophie

2018-02-01

Thanks to the understanding of the relationships between the residence lifetime τ M of the coordinated water molecules to macrocyclic Gd-complexes and the rotational mobility τ R of these structures, and according to the theory for paramagnetic relaxation, it is now possible to design macromolecular contrast agents with enhanced relaxivities by optimizing these two parameters through ligand structural modification. We succeeded in accelerating the water exchange rate by inducing steric compression around the water binding site, and by removing the amide function from the DOTA-AA ligand [1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid mono(p-aminoanilide)] (L) previously designed. This new ligand 10[2(1-oxo-1-p-propylthioureidophenylpropyl]-1,4,7,10-tetraazacyclodecane-1,4,7-tetraacetic acid (L 1 ) was then covalently conjugated to API [O-(aminopropyl)inulin] to get the complex API-(GdL 1 )x with intent to slow down the rotational correlation time (τ R ) of the macromolecular complex. The evaluation of the longitudinal relaxivity at different magnetic fields and the study of the 17 O-NMR at variable temperature of the low-molecular-weight compound (GdL 1 ) showed a slight decrease of the τ M value (τM310 = 331 ns vs. τM310 = 450 ns for the GdL complex). Consequently to the increase of the size of the API-(GdL 1 )x complex, the rotational correlation time becomes about 360 times longer compared to the monomeric GdL 1 complex (τ R  = 33,700 ps), which results in an enhanced proton relaxivity. © 2018 Wiley-VHCA AG, Zurich, Switzerland.

Reduction of astrometric plates

NASA Technical Reports Server (NTRS)

Stock, J.

1984-01-01

A rapid and accurate method for the reduction of comet or asteroid plates is described. Projection equations, scale length correction, rotation of coordinates, linearization, the search for additional reference stars, and the final solution are examined.

Rigorous accuracy assessment for 3D reconstruction using time-series Dual Fluoroscopy (DF) image pairs

NASA Astrophysics Data System (ADS)

Al-Durgham, Kaleel; Lichti, Derek D.; Kuntze, Gregor; Ronsky, Janet

2017-06-01

High-speed biplanar videoradiography, or clinically referred to as dual fluoroscopy (DF), imaging systems are being used increasingly for skeletal kinematics analysis. Typically, a DF system comprises two X-ray sources, two image intensifiers and two high-speed video cameras. The combination of these elements provides time-series image pairs of articulating bones of a joint, which permits the measurement of bony rotation and translation in 3D at high temporal resolution (e.g., 120-250 Hz). Assessment of the accuracy of 3D measurements derived from DF imaging has been the subject of recent research efforts by several groups, however with methodological limitations. This paper presents a novel and simple accuracy assessment procedure based on using precise photogrammetric tools. We address the fundamental photogrammetry principles for the accuracy evaluation of an imaging system. Bundle adjustment with selfcalibration is used for the estimation of the system parameters. The bundle adjustment calibration uses an appropriate sensor model and applies free-network constraints and relative orientation stability constraints for a precise estimation of the system parameters. A photogrammetric intersection of time-series image pairs is used for the 3D reconstruction of a rotating planar object. A point-based registration method is used to combine the 3D coordinates from the intersection and independently surveyed coordinates. The final DF accuracy measure is reported as the distance between 3D coordinates from image intersection and the independently surveyed coordinates. The accuracy assessment procedure is designed to evaluate the accuracy over the full DF image format and a wide range of object rotation. Experiment of reconstruction of a rotating planar object reported an average positional error of 0.44 +/- 0.2 mm in the derived 3D coordinates (minimum 0.05 and maximum 1.2 mm).

Painleve-gullstrand-type Coordinates for the Five-dimensional Myers-Perry Black Hole

NASA Technical Reports Server (NTRS)

Finch, Tehani Kahi

2013-01-01

The Painleve-Gullstrand coordinates provide a convenient framework for presenting the Schwarzschild geometry because of their flat constant-time hypersurfaces, and the fact that they are free of coordinate singularities outside r=0. Generalizations of Painlev´e-Gullstrand coordinates suitable for the Kerr geometry have been presented by Doran and Nat´ario. These coordinate systems feature a time coordinate identical to the proper time of zero-angular-momentum observers that are dropped from infinity. Here, the methods of Doran and Nat´ario are extended to the five-dimensional rotating black hole found by Myers and Perry. The result is a new formulation of the Myers-Perry metric. The properties and physical significance of these new coordinates are discussed.

Highly accurate articulated coordinate measuring machine

DOEpatents

Bieg, Lothar F.; Jokiel, Jr., Bernhard; Ensz, Mark T.; Watson, Robert D.

2003-12-30

Disclosed is a highly accurate articulated coordinate measuring machine, comprising a revolute joint, comprising a circular encoder wheel, having an axis of rotation; a plurality of marks disposed around at least a portion of the circumference of the encoder wheel; bearing means for supporting the encoder wheel, while permitting free rotation of the encoder wheel about the wheel's axis of rotation; and a sensor, rigidly attached to the bearing means, for detecting the motion of at least some of the marks as the encoder wheel rotates; a probe arm, having a proximal end rigidly attached to the encoder wheel, and having a distal end with a probe tip attached thereto; and coordinate processing means, operatively connected to the sensor, for converting the output of the sensor into a set of cylindrical coordinates representing the position of the probe tip relative to a reference cylindrical coordinate system.

Constant covariance in local vertical coordinates for near-circular orbits

NASA Technical Reports Server (NTRS)

Shepperd, Stanley W.

1991-01-01

A method is presented for devising a covariance matrix that either remains constant or grows in keeping with the presence of a period error in a rotating local-vertical coordinate system. The solution presented may prove useful in the initialization of simulation covariance matrices for near-circular-orbit problems. Use is made of the Clohessy-Wiltshire equations and the travelling-ellipse formulation.

A Direct Method for Mapping the Center of Pressure Measured by an Insole Pressure Sensor System to the Shoe's Local Coordinate System.

PubMed

Weaver, Brian T; Braman, Jerrod E; Haut, Roger C

2016-06-01

A direct method to express the center of pressure (CoP) measured by an insole pressure sensor system (IPSS) into a known coordinate system measured by motion tracking equipment is presented. A custom probe was constructed with reflective markers to allow its tip to be precisely tracked with motion tracking equipment. This probe was utilized to activate individual sensors on an IPSS that was placed in a shoe fitted with reflective markers used to establish a local shoe coordinate system. When pressed onto the IPSS the location of the probe's tip was coincident with the CoP measured by the IPSS (IPSS-CoP). Two separate pushes (i.e., data points) were used to develop vectors in each respective coordinate system. Simple vector mathematics determined the rotational and translational components of the transformation matrix needed to express the IPSS-CoP into the local shoe coordinate system. Validation was performed by comparing IPSS-CoP with an embedded force plate measured CoP (FP-CoP) from data gathered during kinematic trials. Six male subjects stood on an embedded FP and performed anterior/posterior (AP) sway, internal rotation, and external rotation of the body relative to a firmly planted foot. The IPSS-CoP was highly correlated with the FP-CoP for all motions, root mean square errors (RMSRRs) were comparable to other research, and there were no statistical differences between the displacement of the IPSS-CoP and FP-CoP for both the AP and medial/lateral (ML) axes, respectively. The results demonstrated that this methodology could be utilized to determine the transformation variables need to express IPSS-CoP into a known coordinate system measured by motion tracking equipment and that these variables can be determined outside the laboratory anywhere motion tracking equipment is available.

Is Hidden Crossings Theory a New MOCC Method?

NASA Astrophysics Data System (ADS)

Krstić, Predrag; Schultz, David

1998-05-01

We find un unitary transformation of the scaled adiabatic Hamiltonian of a two-center, one-electron collision system which yields a new representation for the matrix elements of nonadiabatic radial coupling, valid for low-to-intermediate collision velocities. These are given in analytic form once the topology of the branch points of the adiabatic Hamiltonian in the plane of complex internuclear distance R is known. The matrix elements do not depend on origin of electronic coordinates and properly vanish at large internuclear distances. The role of the rotational couplings in the new representation is also discussed. The aproach is appropriately extended and compared with the PSS treatment in the fully quantal description of the collision. We apply new radial and rotational matrix elements in the standard Molecular Orbital Close Coupling (MOCC) approach to describe excitation and ionization in collisions of antiprotons with He^+ and of alpha-particles with hydrogen(P.S. Krstić et al, J. Phys. B. 31, in press (1998).). The results are compared with those obtained from the standard MOCC method and from the direct solutions of the Schrödinger equation on lattice (LTDSE)(D.R. Schultz et al, Phys. Rev. A 56, 3710 (1997)).

The kinetic energy operator for distance-dependent effective nuclear masses: Derivation for a triatomic molecule.

PubMed

Khoma, Mykhaylo; Jaquet, Ralph

2017-09-21

The kinetic energy operator for triatomic molecules with coordinate or distance-dependent nuclear masses has been derived. By combination of the chain rule method and the analysis of infinitesimal variations of molecular coordinates, a simple and general technique for the construction of the kinetic energy operator has been proposed. The asymptotic properties of the Hamiltonian have been investigated with respect to the ratio of the electron and proton mass. We have demonstrated that an ad hoc introduction of distance (and direction) dependent nuclear masses in Cartesian coordinates preserves the total rotational invariance of the problem. With the help of Wigner rotation functions, an effective Hamiltonian for nuclear motion can be derived. In the derivation, we have focused on the effective trinuclear Hamiltonian. All necessary matrix elements are given in closed analytical form. Preliminary results for the influence of non-adiabaticity on vibrational band origins are presented for H 3 + .

Modification of LAMPF's magnet-mapping code for offsets of center coordinates

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

Hurd, J.W.; Gomulka, S.; Merrill, F.

1991-01-01

One of the magnet measurements performed at LAMPF is the determination of the cylindrical harmonics of a quadrupole magnet using a rotating coil. The data are analyzed with the code HARMAL to derive the amplitudes of the harmonics. Initially, the origin of the polar coordinate system is the axis of the rotating coil. A new coordinate system is found by a simple translation of the old system such that the dipole moment in the new system is zero. The origin of this translated system is referred to as the magnetic center. Given this translation, the code calculates the coefficients ofmore » the cylindrical harmonics in the new system. The code has been modified to use an analytical calculation to determine these new coefficients. The method of calculation is described and some implications of this formulation are presented. 8 refs., 2 figs.« less

Spinning BTZ black hole versus Kerr black hole: A closer look

NASA Astrophysics Data System (ADS)

Kim, Hongsu

1999-03-01

By applying Newman's algorithm, the AdS3 rotating black hole solution is ``derived'' from the nonrotating black hole solution of Bañados, Teitelboim, and Zanelli (BTZ). The rotating BTZ solution derived in this fashion is given in ``Boyer-Lindquist-type'' coordinates whereas the form of the solution originally given by BTZ is given in kind of ``unfamiliar'' coordinates which are related to each other by a transformation of time coordinate alone. The relative physical meaning between these two time coordinates is carefully studied. Since the Kerr-type and Boyer-Lindquist-type coordinates for rotating BTZ solution are newly found via Newman's algorithm, the transformation to Kerr-Schild-type coordinates is looked for. Indeed, such a transformation is found to exist. In these Kerr-Schild-type coordinates, a truly maximal extension of its global structure by analytically continuing to an ``antigravity universe'' region is carried out.

Impact and Estimation of Balance Coordinate System Rotations and Translations in Wind-Tunnel Testing

NASA Technical Reports Server (NTRS)

Toro, Kenneth G.; Parker, Peter A.

2017-01-01

Discrepancies between the model and balance coordinate systems lead to biases in the aerodynamic measurements during wind-tunnel testing. The reference coordinate system relative to the calibration coordinate system at which the forces and moments are resolved is crucial to the overall accuracy of force measurements. This paper discusses sources of discrepancies and estimates of coordinate system rotation and translation due to machining and assembly differences. A methodology for numerically estimating the coordinate system biases will be discussed and developed. Two case studies are presented using this methodology to estimate the model alignment. Examples span from angle measurement system shifts on the calibration system to discrepancies in actual wind-tunnel data. The results from these case-studies will help aerodynamic researchers and force balance engineers to better the understand and identify potential differences in calibration systems due to coordinate system rotation and translation.

First order coupled dynamic model of flexible space structures with time-varying configurations

NASA Astrophysics Data System (ADS)

Wang, Jie; Li, Dongxu; Jiang, Jianping

2017-03-01

This paper proposes a first order coupled dynamic modeling method for flexible space structures with time-varying configurations for the purpose of deriving the characteristics of the system. The model considers the first time derivative of the coordinate transformation matrix between the platform's body frame and the appendage's floating frame. As a result it can accurately predict characteristics of the system even if flexible appendages rotate with complex trajectory relative to the rigid part. In general, flexible appendages are fixed on the rigid platform or forced to rotate with a slow angular velocity. So only the zero order of the transformation matrix is considered in conventional models. However, due to neglecting of time-varying terms of the transformation matrix, these models introduce severe error when appendages, like antennas, for example, rotate with a fast speed relative to the platform. The first order coupled dynamic model for flexible space structures proposed in this paper resolve this problem by introducing the first time derivative of the transformation matrix. As a numerical example, a central core with a rotating solar panel is considered and the results are compared with those given by the conventional model. It has been shown that the first order terms are of great importance on the attitude of the rigid body and dynamic response of the flexible appendage.

3D reconstruction of microminiature objects based on contour line

NASA Astrophysics Data System (ADS)

Li, Cailin; Wang, Qiang; Guo, Baoyun

2009-10-01

A new 3D automatic reconstruction method of micro solid of revolution is presented in this paper. In the implementation procedure of this method, image sequence of the solid of revolution of 360° is obtained, which rotation speed is controlled by motor precisely, in the rotate photographic mode of back light. Firstly, we need calibrate the height of turntable, the size of pixel and rotation axis of turntable. Then according to the calibration result of rotation axis, the height of turntable, rotation angle and the pixel size, the contour points of each image can be transformed into 3D points in the reference coordinate system to generate the point cloud model. Finally, the surface geometrical model of solid of revolution is obtained by using the relationship of two adjacent contours. Experimental results on real images are presented, which demonstrate the effectiveness of the Approach.

Geometric registration of images by similarity transformation using two reference points

NASA Technical Reports Server (NTRS)

Kang, Yong Q. (Inventor); Jo, Young-Heon (Inventor); Yan, Xiao-Hai (Inventor)

2011-01-01

A method for registering a first image to a second image using a similarity transformation. The each image includes a plurality of pixels. The first image pixels are mapped to a set of first image coordinates and the second image pixels are mapped to a set of second image coordinates. The first image coordinates of two reference points in the first image are determined. The second image coordinates of these reference points in the second image are determined. A Cartesian translation of the set of second image coordinates is performed such that the second image coordinates of the first reference point match its first image coordinates. A similarity transformation of the translated set of second image coordinates is performed. This transformation scales and rotates the second image coordinates about the first reference point such that the second image coordinates of the second reference point match its first image coordinates.

Dynamic modulation of ocular orientation during visually guided saccades and smooth-pursuit eye movements

NASA Technical Reports Server (NTRS)

Hess, Bernhard J M.; Angelaki, Dora E.

2003-01-01

Rotational disturbances of the head about an off-vertical yaw axis induce a complex vestibuloocular reflex pattern that reflects the brain's estimate of head angular velocity as well as its estimate of instantaneous head orientation (at a reduced scale) in space coordinates. We show that semicircular canal and otolith inputs modulate torsional and, to a certain extent, also vertical ocular orientation of visually guided saccades and smooth-pursuit eye movements in a similar manner as during off-vertical axis rotations in complete darkness. It is suggested that this graviceptive control of eye orientation facilitates rapid visual spatial orientation during motion.

Movement coordination patterns between the foot joints during walking.

PubMed

Arnold, John B; Caravaggi, Paolo; Fraysse, François; Thewlis, Dominic; Leardini, Alberto

2017-01-01

In 3D gait analysis, kinematics of the foot joints are usually reported via isolated time histories of joint rotations and no information is provided on the relationship between rotations at different joints. The aim of this study was to identify movement coordination patterns in the foot during walking by expanding an existing vector coding technique according to an established multi-segment foot and ankle model. A graphical representation is also described to summarise the coordination patterns of joint rotations across multiple patients. Three-dimensional multi-segment foot kinematics were recorded in 13 adults during walking. A modified vector coding technique was used to identify coordination patterns between foot joints involving calcaneus, midfoot, metatarsus and hallux segments. According to the type and direction of joints rotations, these were classified as in-phase (same direction), anti-phase (opposite directions), proximal or distal joint dominant. In early stance, 51 to 75% of walking trials showed proximal-phase coordination between foot joints comprising the calcaneus, midfoot and metatarsus. In-phase coordination was more prominent in late stance, reflecting synergy in the simultaneous inversion occurring at multiple foot joints. Conversely, a distal-phase coordination pattern was identified for sagittal plane motion of the ankle relative to the midtarsal joint, highlighting the critical role of arch shortening to locomotor function in push-off. This study has identified coordination patterns between movement of the calcaneus, midfoot, metatarsus and hallux by expanding an existing vector cording technique for assessing and classifying coordination patterns of foot joints rotations during walking. This approach provides a different perspective in the analysis of multi-segment foot kinematics, and may be used for the objective quantification of the alterations in foot joint coordination patterns due to lower limb pathologies or following injuries.

a Chiral Tagging Strategy for Determining Absolute Configuration and Enantiomeric Excess by Molecular Rotational Spectroscopy

NASA Astrophysics Data System (ADS)

Evangelisti, Luca; Caminati, Walther; Patterson, David; Thomas, Javix; Xu, Yunjie; West, Channing; Pate, Brooks

2017-06-01

The introduction of three wave mixing rotational spectroscopy by Patterson, Schnell, and Doyle [1,2] has expanded applications of molecular rotational spectroscopy into the field of chiral analysis. Chiral analysis of a molecule is the quantitative measurement of the relative abundances of all stereoisomers of the molecule and these include both diastereomers (with distinct molecular rotational spectra) and enantiomers (with equivalent molecular rotational spectra). This work adapts a common strategy in chiral analysis of enantiomers to molecular rotational spectroscopy. A "chiral tag" is attached to the molecule of interest by making a weakly bound complex in a pulsed jet expansion. When this tag molecule is enantiopure, it will create diastereomeric complexes with the two enantiomers of the molecule being analyzed and these can be differentiated by molecule rotational spectroscopy. Identifying the structure of this complex, with knowledge of the absolute configuration of the tag, establishes the absolute configuration of the molecule of interest. Furthermore, the diastereomer complex spectra can be used to determine the enantiomeric excess of the sample. The ability to perform chiral analysis will be illustrated by a study of solketal using propylene oxide as the tag. The possibility of using current methods of quantum chemistry to assign a specific structure to the chiral tag complex will be discussed. Finally, chiral tag rotational spectroscopy offers a "gold standard" method for determining the absolute configuration of the molecule through determination of the substitution structure of the complex. When this measurement is possible, rotational spectroscopy can deliver a quantitative three dimensional structure of the molecule with correct stereochemistry as the analysis output. [1] David Patterson, Melanie Schnell, John M. Doyle, Nature 497, 475 (2013). [2] David Patterson, John M. Doyle, Phys. Rev. Lett. 111, 023008 (2013).

Bis(tetra­phenyl­phospho­nium) tris­[N-(methyl­sulfon­yl)dithio­carbimato(2−)-κ2 S,S′]stannate(IV)

PubMed Central

Barolli, João P.; Oliveira, Marcelo R. L.; Corrêa, Rodrigo S.; Ellena, Javier

2009-01-01

In the title complex, (C24H20P)2[Sn(C2H3NO2S3)3], the SnIV atom is coordinated by three N-(methyl­sulfon­yl)dithio­carbimate bidentate ligands through the anionic S atoms in a slightly distorted octa­hedral coordination geometry. There is one half-mol­ecule in the asymmetric unit; the complex is located on a crystallographic twofold rotation axis passing through the cation and bis­ecting one of the (non-symmetric) ligands, which appears thus disordered over two sites of equal occupancy. In the crystal structure, weak inter­molecular C—H⋯O and C—H⋯S inter­actions contribute to the packing stabilization. PMID:21577695

Cognitive Motor Coordination Training Improves Mental Rotation Performance in Primary School-Aged Children

ERIC Educational Resources Information Center

Pietsch, Stefanie; Böttcher, Caroline; Jansen, Petra

2017-01-01

The long-term physical activity in specific sport activities can change the quality of mental rotation performance. This study investigates the influence of "Life Kinetik"--a motion program with tasks of cognition and motor coordination--on mental rotation performance of 44 primary school-aged children. While the experimental group…

Electrical Wave Propagation in an Anisotropic Model of the Left Ventricle Based on Analytical Description of Cardiac Architecture

PubMed Central

Pravdin, Sergey F.; Dierckx, Hans; Katsnelson, Leonid B.; Solovyova, Olga; Markhasin, Vladimir S.; Panfilov, Alexander V.

2014-01-01

We develop a numerical approach based on our recent analytical model of fiber structure in the left ventricle of the human heart. A special curvilinear coordinate system is proposed to analytically include realistic ventricular shape and myofiber directions. With this anatomical model, electrophysiological simulations can be performed on a rectangular coordinate grid. We apply our method to study the effect of fiber rotation and electrical anisotropy of cardiac tissue (i.e., the ratio of the conductivity coefficients along and across the myocardial fibers) on wave propagation using the ten Tusscher–Panfilov (2006) ionic model for human ventricular cells. We show that fiber rotation increases the speed of cardiac activation and attenuates the effects of anisotropy. Our results show that the fiber rotation in the heart is an important factor underlying cardiac excitation. We also study scroll wave dynamics in our model and show the drift of a scroll wave filament whose velocity depends non-monotonically on the fiber rotation angle; the period of scroll wave rotation decreases with an increase of the fiber rotation angle; an increase in anisotropy may cause the breakup of a scroll wave, similar to the mother rotor mechanism of ventricular fibrillation. PMID:24817308

Calculating Free Energies Using Average Force

NASA Technical Reports Server (NTRS)

Darve, Eric; Pohorille, Andrew; DeVincenzi, Donald L. (Technical Monitor)

2001-01-01

A new, general formula that connects the derivatives of the free energy along the selected, generalized coordinates of the system with the instantaneous force acting on these coordinates is derived. The instantaneous force is defined as the force acting on the coordinate of interest so that when it is subtracted from the equations of motion the acceleration along this coordinate is zero. The formula applies to simulations in which the selected coordinates are either unconstrained or constrained to fixed values. It is shown that in the latter case the formula reduces to the expression previously derived by den Otter and Briels. If simulations are carried out without constraining the coordinates of interest, the formula leads to a new method for calculating the free energy changes along these coordinates. This method is tested in two examples - rotation around the C-C bond of 1,2-dichloroethane immersed in water and transfer of fluoromethane across the water-hexane interface. The calculated free energies are compared with those obtained by two commonly used methods. One of them relies on determining the probability density function of finding the system at different values of the selected coordinate and the other requires calculating the average force at discrete locations along this coordinate in a series of constrained simulations. The free energies calculated by these three methods are in excellent agreement. The relative advantages of each method are discussed.

Method of the Determination of Exterior Orientation of Sensors in Hilbert Type Space.

PubMed

Stępień, Grzegorz

2018-03-17

The following article presents a new isometric transformation algorithm based on the transformation in the newly normed Hilbert type space. The presented method is based on so-called virtual translations, already known in advance, of two relative oblique orthogonal coordinate systems-interior and exterior orientation of sensors-to a common, known in both systems, point. Each of the systems is translated along its axis (the systems have common origins) and at the same time the angular relative orientation of both coordinate systems is constant. The translation of both coordinate systems is defined by the spatial norm determining the length of vectors in the new Hilbert type space. As such, the displacement of two relative oblique orthogonal systems is reduced to zero. This makes it possible to directly calculate the rotation matrix of the sensor. The next and final step is the return translation of the system along an already known track. The method can be used for big rotation angles. The method was verified in laboratory conditions for the test data set and measurement data (field data). The accuracy of the results in the laboratory test is on the level of 10 -6 of the input data. This confirmed the correctness of the assumed calculation method. The method is a further development of the author's 2017 Total Free Station (TFS) transformation to several centroids in Hilbert type space. This is the reason why the method is called Multi-Centroid Isometric Transformation-MCIT. MCIT is very fast and enables, by reducing to zero the translation of two relative oblique orthogonal coordinate systems, direct calculation of the exterior orientation of the sensors.

Rotation invariants of vector fields from orthogonal moments

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

Yang, Bo; Kostková, Jitka; Flusser, Jan

Vector field images are a type of new multidimensional data that appear in many engineering areas. Although the vector fields can be visualized as images, they differ from graylevel and color images in several aspects. In order to analyze them, special methods and algorithms must be originally developed or substantially adapted from the traditional image processing area. Here, we propose a method for the description and matching of vector field patterns under an unknown rotation of the field. Rotation of a vector field is so-called total rotation, where the action is applied not only on the spatial coordinates but alsomore » on the field values. Invariants of vector fields with respect to total rotation constructed from orthogonal Gaussian–Hermite moments and Zernike moments are introduced. Their numerical stability is shown to be better than that of the invariants published so far. We demonstrate their usefulness in a real world template matching application of rotated vector fields.« less

Electromagnetic variable degrees of freedom actuator systems and methods

DOEpatents

Montesanti, Richard C [Pleasanton, CA; Trumper, David L [Plaistow, NH; Kirtley, Jr., James L.

2009-02-17

The present invention provides a variable reluctance actuator system and method that can be adapted for simultaneous rotation and translation of a moving element by applying a normal-direction magnetic flux on the moving element. In a beneficial example arrangement, the moving element includes a swing arm that carries a cutting tool at a set radius from an axis of rotation so as to produce a rotary fast tool servo that provides a tool motion in a direction substantially parallel to the surface-normal of a workpiece at the point of contact between the cutting tool and workpiece. An actuator rotates a swing arm such that a cutting tool moves toward and away from a mounted rotating workpiece in a controlled manner in order to machine the workpiece. Position sensors provide rotation and displacement information for a swing arm to a control system. A control system commands and coordinates motion of the fast tool servo with the motion of a spindle, rotating table, cross-feed slide, and in feed slide of a precision lathe.

Rotation invariants of vector fields from orthogonal moments

DOE PAGES

Yang, Bo; Kostková, Jitka; Flusser, Jan; ...

2017-09-11

Vector field images are a type of new multidimensional data that appear in many engineering areas. Although the vector fields can be visualized as images, they differ from graylevel and color images in several aspects. In order to analyze them, special methods and algorithms must be originally developed or substantially adapted from the traditional image processing area. Here, we propose a method for the description and matching of vector field patterns under an unknown rotation of the field. Rotation of a vector field is so-called total rotation, where the action is applied not only on the spatial coordinates but alsomore » on the field values. Invariants of vector fields with respect to total rotation constructed from orthogonal Gaussian–Hermite moments and Zernike moments are introduced. Their numerical stability is shown to be better than that of the invariants published so far. We demonstrate their usefulness in a real world template matching application of rotated vector fields.« less

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

Lin, Wei; Pringle, Wallace C.; Novick, Stewart E.

The rotational spectrum of the argon-tropolone van der Waals complex in the ground vibrational state has been measured in the frequency range of 6 to 17 GHz using a pulsed-jet, Balle-Flygare-type Fourier transform microwave spectrometer. Eighty-six transitions for the complex (Ar- 12C 7H 6 16O 2) were observed, assigned, and fit using a Watson A-reduction Hamiltonian giving the rotational and centrifugal distortion constants A = 1080.4365(3) MHz, B = 883.4943(3) MHz, C = 749.0571(2) MHz, Δ J = 2.591(2) kHz, Δ JK = -3.32(1) kHz, Δ K = 5.232(9) kHz, δ J = 0.944(1) kHz, and δ K = -0.028(8)more » kHz. The tunneling motion of the hydroxyl proton in the tropolone moiety is quenched in the ground electronic state by complexation with argon. The coordinates of the argon atom in the monomer’s principal axis system are a = 0.43 Å, b = 0.23 Å, c = 3.48 Å.« less

Metal-centred azaphosphatriptycene gear with a photo- and thermally driven mechanical switching function based on coordination isomerism.

PubMed

Ube, Hitoshi; Yasuda, Yoshihiro; Sato, Hiroyasu; Shionoya, Mitsuhiko

2017-02-08

Metal ions can serve as a centre of molecular motions due to their coordination geometry, reversible bonding nature and external stimuli responsiveness. Such essential features of metal ions have been utilized for metal-mediated molecular machines with the ability to motion switch via metallation/demetallation or coordination number variation at the metal centre; however, motion switching based on the change in coordination geometry remain largely unexplored. Herein, we report a Pt II -centred molecular gear that demonstrates control of rotor engagement and disengagement based on photo- and thermally driven cis-trans isomerization at the Pt II centre. This molecular rotary motion transmitter has been constructed from two coordinating azaphosphatriptycene rotators and one Pt II ion as a stator. Isomerization between an engaged cis-form and a disengaged trans-form is reversibly driven by ultraviolet irradiation and heating. Such a photo- and thermally triggered motional interconversion between engaged/disengaged states on a metal ion would provide a selector switch for more complex interlocking systems.

A weighted adjustment of a similarity transformation between two point sets containing errors

NASA Astrophysics Data System (ADS)

Marx, C.

2017-10-01

For an adjustment of a similarity transformation, it is often appropriate to consider that both the source and the target coordinates of the transformation are affected by errors. For the least squares adjustment of this problem, a direct solution is possible in the cases of specific-weighing schemas of the coordinates. Such a problem is considered in the present contribution and a direct solution is generally derived for the m-dimensional space. The applied weighing schema allows (fully populated) point-wise weight matrices for the source and target coordinates, both weight matrices have to be proportional to each other. Additionally, the solutions of two borderline cases of this weighting schema are derived, which only consider errors in the source or target coordinates. The investigated solution of the rotation matrix of the adjustment is independent of the scaling between the weight matrices of the source and the target coordinates. The mentioned borderline cases, therefore, have the same solution of the rotation matrix. The direct solution method is successfully tested on an example of a 3D similarity transformation using a comparison with an iterative solution based on the Gauß-Helmert model.

A Rapid Coordinate Transformation Method Applied in Industrial Robot Calibration Based on Characteristic Line Coincidence.

PubMed

Liu, Bailing; Zhang, Fumin; Qu, Xinghua; Shi, Xiaojia

2016-02-18

Coordinate transformation plays an indispensable role in industrial measurements, including photogrammetry, geodesy, laser 3-D measurement and robotics. The widely applied methods of coordinate transformation are generally based on solving the equations of point clouds. Despite the high accuracy, this might result in no solution due to the use of ill conditioned matrices. In this paper, a novel coordinate transformation method is proposed, not based on the equation solution but based on the geometric transformation. We construct characteristic lines to represent the coordinate systems. According to the space geometry relation, the characteristic line scan is made to coincide by a series of rotations and translations. The transformation matrix can be obtained using matrix transformation theory. Experiments are designed to compare the proposed method with other methods. The results show that the proposed method has the same high accuracy, but the operation is more convenient and flexible. A multi-sensor combined measurement system is also presented to improve the position accuracy of a robot with the calibration of the robot kinematic parameters. Experimental verification shows that the position accuracy of robot manipulator is improved by 45.8% with the proposed method and robot calibration.

A Rapid Coordinate Transformation Method Applied in Industrial Robot Calibration Based on Characteristic Line Coincidence

PubMed Central

Liu, Bailing; Zhang, Fumin; Qu, Xinghua; Shi, Xiaojia

2016-01-01

Coordinate transformation plays an indispensable role in industrial measurements, including photogrammetry, geodesy, laser 3-D measurement and robotics. The widely applied methods of coordinate transformation are generally based on solving the equations of point clouds. Despite the high accuracy, this might result in no solution due to the use of ill conditioned matrices. In this paper, a novel coordinate transformation method is proposed, not based on the equation solution but based on the geometric transformation. We construct characteristic lines to represent the coordinate systems. According to the space geometry relation, the characteristic line scan is made to coincide by a series of rotations and translations. The transformation matrix can be obtained using matrix transformation theory. Experiments are designed to compare the proposed method with other methods. The results show that the proposed method has the same high accuracy, but the operation is more convenient and flexible. A multi-sensor combined measurement system is also presented to improve the position accuracy of a robot with the calibration of the robot kinematic parameters. Experimental verification shows that the position accuracy of robot manipulator is improved by 45.8% with the proposed method and robot calibration. PMID:26901203

Practical Method to Identify Orbital Anomaly as Breakup Event in the Geostationary Region

DTIC Science & Technology

2015-01-14

point ! Geocentric distance at the pinch point Table 4 summarizes the results of the origin identifications. One object labeled x15300 was...Table 4. The result of origin identification of the seven detected objects Object name Parent object Inclination vector Pinch point Geocentric distance...of the object. X-Y, X’-Y’, and R.A.-Dec. represent the Image Coordinate before rotating the CCD sensor, after rotation, and the Geocentric Inertial

On the determination of certain astronomical, selenodesic, and gravitational parameters of the moon

NASA Technical Reports Server (NTRS)

Aleksashin, Y. P.; Ziman, Y. L.; Isavnina, I. V.; Krasikov, V. A.; Nepoklonov, B. V.; Rodionov, B. N.; Tischenko, A. P.

1974-01-01

A method was examined for joint construction of a selenocentric fundamental system which can be realized by a coordinate catalog of reference contour points uniformly positioned over the entire lunar surface, and determination of the parameters characterizing the gravitational field, rotation, and orbital motion of the moon. Characteristic of the problem formulation is the introduction of a new complex of inconometric measurements which can be made using pictures obtained from an artificial lunar satellite. The proposed method can be used to solve similar problems on any other planet for which surface images can be obtained from a spacecraft. Characteristic of the proposed technique for solving the problem is the joint statistical analysis of all forms of measurements: orbital iconometric, earth-based trajectory, and also a priori information on the parameters in question which is known from earth-based astronomical studies.

Towards 3D mapping of BO₆ octahedron rotations at perovskite heterointerfaces, unit cell by unit cell

DOE PAGES

He, Qian; Ishikawa, Ryo; Lupini, Andrew R.; ...

2015-07-15

The rich functionalities in the ABO₃ perovskite oxides originate at least partly from the ability of the corner-connected BO₆ octahedral network to host a large variety of cations through distortions and rotations. Characterizing these rotations, which significantly affect both fundamental aspects of materials behavior and possible applications, remains a major challenge. In this work, we have developed a unique method of investigating BO₆ rotation patterns in complex oxides ABO₃ with unit cell resolution at heterointerfaces, where novel properties often emerge. Our method involves column shape analysis in annular bright field - scanning transmission electron microscope images of the ABO₃ heterointerfacesmore » taken in specific orientations. The rotating phase of BO₆ octahedra can be identified for all three spatial dimensions without the need of case-by-case simulation. In several common rotation systems, it is now possible to quantitatively measure all three rotation angles. With this method, we examined interfaces between perovskites with distinct tilt systems as well as interfaces between tilted and untilted perovskites, identifying an unusual coupling behavior at the CaTiO₃/LSAT interface. We believe this unique method will significantly improve our knowledge of the complex oxide heterointerfaces.« less

A new mosaic method for three-dimensional surface

NASA Astrophysics Data System (ADS)

Yuan, Yun; Zhu, Zhaokun; Ding, Yongjun

2011-08-01

Three-dimensional (3-D) data mosaic is a indispensable link in surface measurement and digital terrain map generation. With respect to the mosaic problem of the local unorganized cloud points with rude registration and mass mismatched points, a new mosaic method for 3-D surface based on RANSAC is proposed. Every circular of this method is processed sequentially by random sample with additional shape constraint, data normalization of cloud points, absolute orientation, data denormalization of cloud points, inlier number statistic, etc. After N random sample trials the largest consensus set is selected, and at last the model is re-estimated using all the points in the selected subset. The minimal subset is composed of three non-colinear points which form a triangle. The shape of triangle is considered in random sample selection in order to make the sample selection reasonable. A new coordinate system transformation algorithm presented in this paper is used to avoid the singularity. The whole rotation transformation between the two coordinate systems can be solved by twice rotations expressed by Euler angle vector, each rotation has explicit physical means. Both simulation and real data are used to prove the correctness and validity of this mosaic method. This method has better noise immunity due to its robust estimation property, and has high accuracy as the shape constraint is added to random sample and the data normalization added to the absolute orientation. This method is applicable for high precision measurement of three-dimensional surface and also for the 3-D terrain mosaic.

Determining coordinates of the rotational pole using satellite data from four sites

NASA Astrophysics Data System (ADS)

Pisacane, V. L.; Dillon, S. C.

1981-02-01

The precision of the terrestrial coordinates of the rotational pole was determined from the satellite data using the Navy Navigation Satellite System (TRANSIT). Observations were made in Maine, Minnesota, California, and Hawaii; the data agreed with extrapolated and final coordinates from the Bureau International de l'Heure and final coordinates from the Doppler Polar Motion Service. The investigation indicates that low-cost and near-real-time estimates of the terrestrial coordinates of the pole are available as a by-product of the routine support required for the TRANSIT.

Rotation, Reflection, and Frame Changes; Orthogonal tensors in computational engineering mechanics

NASA Astrophysics Data System (ADS)

Brannon, R. M.

2018-04-01

Whilst vast literature is available for the most common rotation-related tasks such as coordinate changes, most reference books tend to cover one or two methods, and resources for less-common tasks are scarce. Specialized research applications can be found in disparate journal articles, but a self-contained comprehensive review that covers both elementary and advanced concepts in a manner comprehensible to engineers is rare. Rotation, Reflection, and Frame Changes surveys a refreshingly broad range of rotation-related research that is routinely needed in engineering practice. By illustrating key concepts in computer source code, this book stands out as an unusually accessible guide for engineers and scientists in engineering mechanics.

In-vivo measurement of dynamic joint motion using high speed biplane radiography and CT: application to canine ACL deficiency.

PubMed

Tashman, Scott; Anderst, William

2003-04-01

Dynamic assessment of three-dimensional (3D) skeletal kinematics is essential for understanding normal joint function as well as the effects of injury or disease. This paper presents a novel technique for measuring in-vivo skeletal kinematics that combines data collected from high-speed biplane radiography and static computed tomography (CT). The goals of the present study were to demonstrate that highly precise measurements can be obtained during dynamic movement studies employing high frame-rate biplane video-radiography, to develop a method for expressing joint kinematics in an anatomically relevant coordinate system and to demonstrate the application of this technique by calculating canine tibio-femoral kinematics during dynamic motion. The method consists of four components: the generation and acquisition of high frame rate biplane radiographs, identification and 3D tracking of implanted bone markers, CT-based coordinate system determination, and kinematic analysis routines for determining joint motion in anatomically based coordinates. Results from dynamic tracking of markers inserted in a phantom object showed the system bias was insignificant (-0.02 mm). The average precision in tracking implanted markers in-vivo was 0.064 mm for the distance between markers and 0.31 degree for the angles between markers. Across-trial standard deviations for tibio-femoral translations were similar for all three motion directions, averaging 0.14 mm (range 0.08 to 0.20 mm). Variability in tibio-femoral rotations was more dependent on rotation axis, with across-trial standard deviations averaging 1.71 degrees for flexion/extension, 0.90 degree for internal/external rotation, and 0.40 degree for varus/valgus rotation. Advantages of this technique over traditional motion analysis methods include the elimination of skin motion artifacts, improved tracking precision and the ability to present results in a consistent anatomical reference frame.

Rotation parameters and shapes of 15 asteroids

NASA Astrophysics Data System (ADS)

Tungalag, N.; Shevchenko, V. G.; Lupishko, D. F.

2002-12-01

With the use of the combined method (the amplitude and magnitude method plus the epoch method) pole coordinates, sidereal rotation periods, and axial ratios of triaxial ellipsoid figures for asteroids 22 Kalliope, 75 Eurydike, 93 Minerva, 97 Klotho, 105 Artemis, 113 Amalthea, 119 Althaea, 201 Penelope, 270 Anahita, 338 Budrosa, 487 Venetia, 674 Rachele, 776 Berbericia, 887 Alinda, nd 951 Gaspra were determined. For eight of them (asteroids 75, 97, 105, 113, 119, 338, 674, and 887) these values were obtained for the first time. We used the numerical photometric asteroid model based on ellipsoidal asteroid shape, homogeneous albedo distribution over the surface, and Akimov's scattering law.

Analysis of stationary displacement patterns in rotating machinery subject to local harmonic excitation

NASA Astrophysics Data System (ADS)

Österlind, Tomas; Kari, Leif; Nicolescu, Cornel Mihai

2017-02-01

Rotor vibration and stationary displacement patterns observed in rotating machineries subject to local harmonic excitation are analysed for improved understanding and dynamic characterization. The analysis stresses the importance of coordinate transformation between rotating and stationary frame of reference for accurate results and estimation of dynamic properties. A generic method which can be used for various rotor applications such as machine tool spindle and turbo machinery vibration is presented. The phenomenon shares similarities with stationary waves in rotating disks though focuses on vibration in shafts. The paper further proposes a graphical tool, the displacement map, which can be used for selection of stable rotational speed for rotating machinery. The results are validated through simulation of dynamic response of a milling cutter, which is a typical example of a variable speed rotor operating under different load conditions.

Research on Coordinate Transformation Method of Gb-Sar Image Supported by 3d Laser Scanning Technology

NASA Astrophysics Data System (ADS)

Wang, P.; Xing, C.

2018-04-01

In the image plane of GB-SAR, identification of deformation distribution is usually carried out by artificial interpretation. This method requires analysts to have adequate experience of radar imaging and target recognition, otherwise it can easily cause false recognition of deformation target or region. Therefore, it is very meaningful to connect two-dimensional (2D) plane coordinate system with the common three-dimensional (3D) terrain coordinate system. To improve the global accuracy and reliability of the transformation from 2D coordinates of GB-SAR images to local 3D coordinates, and overcome the limitation of traditional similarity transformation parameter estimation method, 3D laser scanning data is used to assist the transformation of GB-SAR image coordinates. A straight line fitting method for calculating horizontal angle was proposed in this paper. After projection into a consistent imaging plane, we can calculate horizontal rotation angle by using the linear characteristics of the structure in radar image and the 3D coordinate system. Aided by external elevation information by 3D laser scanning technology, we completed the matching of point clouds and pixels on the projection plane according to the geometric projection principle of GB-SAR imaging realizing the transformation calculation of GB-SAR image coordinates to local 3D coordinates. Finally, the effectiveness of the method is verified by the GB-SAR deformation monitoring experiment on the high slope of Geheyan dam.

Misalignment calibration of geomagnetic vector measurement system using parallelepiped frame rotation method

NASA Astrophysics Data System (ADS)

Pang, Hongfeng; Zhu, XueJun; Pan, Mengchun; Zhang, Qi; Wan, Chengbiao; Luo, Shitu; Chen, Dixiang; Chen, Jinfei; Li, Ji; Lv, Yunxiao

2016-12-01

Misalignment error is one key factor influencing the measurement accuracy of geomagnetic vector measurement system, which should be calibrated with the difficulties that sensors measure different physical information and coordinates are invisible. A new misalignment calibration method by rotating a parallelepiped frame is proposed. Simulation and experiment result show the effectiveness of calibration method. The experimental system mainly contains DM-050 three-axis fluxgate magnetometer, INS (inertia navigation system), aluminium parallelepiped frame, aluminium plane base. Misalignment angles are calculated by measured data of magnetometer and INS after rotating the aluminium parallelepiped frame on aluminium plane base. After calibration, RMS error of geomagnetic north, vertical and east are reduced from 349.441 nT, 392.530 nT and 562.316 nT to 40.130 nT, 91.586 nT and 141.989 nT respectively.

Pt(II) and Pd(II) complexes with ibuprofen hydrazide: Characterization, theoretical calculations, antibacterial and antitumor assays and studies of interaction with CT-DNA

NASA Astrophysics Data System (ADS)

Manzano, Carlos M.; Bergamini, Fernando R. G.; Lustri, Wilton R.; Ruiz, Ana Lúcia T. G.; de Oliveira, Ellen C. S.; Ribeiro, Marcos A.; Formiga, André L. B.; Corbi, Pedro P.

2018-02-01

Palladium(II) and platinum(II) complexes with a hydrazide derivative of ibuprofen (named HIB) were synthesized and characterized by chemical and spectroscopic methods. Elemental and thermogravimetric analyses, as well as ESI-QTOF-MS studies for both complexes, confirmed a 1:2:2 metal/HIB/Cl- molar ratio. The crystal structure of the palladium(II) complex was solved by single crystal X-ray diffractometric analysis, which permitted identifying the coordination formula [PdCl2(HIB)2]. Crystallographic studies also indicate coordination of HIB to the metal by the NH2 group. Nuclear magnetic resonance and infrared spectroscopies reinforced the coordination observed in the crystal structure and suggested that the platinum(II) complex presents similar coordination modes and structure when compared with the Pd(II) complex. The complexes had their structures optimized with the aid of DFT methods. In vitro antiproliferative assays showed that the [PdCl2(HIB)2] complex is active over ovarian cancer cell line OVCAR-03, while biophysical studies indicated its capacity to interact with CT-DNA. The complexes were inactive over Staphylococcus aureus, Escherichia coli and Pseudomonas aeruginosa bacterial strains.

Obtaining orthotropic elasticity tensor using entries zeroing method.

NASA Astrophysics Data System (ADS)

Gierlach, Bartosz; Danek, Tomasz

2017-04-01

A generally anisotropic elasticity tensor obtained from measurements can be represented by a tensor belonging to one of eight material symmetry classes. Knowledge of symmetry class and orientation is helpful for describing physical properties of a medium. For each non-trivial symmetry class except isotropic this problem is nonlinear. A common method of obtaining effective tensor is a choosing its non-trivial symmetry class and minimizing Frobenius norm between measured and effective tensor in the same coordinate system. Global optimization algorithm has to be used to determine the best rotation of a tensor. In this contribution, we propose a new approach to obtain optimal tensor, with the assumption that it is orthotropic (or at least has a similar shape to the orthotropic one). In orthotropic form tensor 24 out of 36 entries are zeros. The idea is to minimize the sum of squared entries which are supposed to be equal to zero through rotation calculated with optimization algorithm - in this case Particle Swarm Optimization (PSO) algorithm. Quaternions were used to parametrize rotations in 3D space to improve computational efficiency. In order to avoid a choice of local minima we apply PSO several times and only if we obtain similar results for the third time we consider it as a correct value and finish computations. To analyze obtained results Monte-Carlo method was used. After thousands of single runs of PSO optimization, we obtained values of quaternion parts and plot them. Points concentrate in several points of the graph following the regular pattern. It suggests the existence of more complex symmetry in the analyzed tensor. Then thousands of realizations of generally anisotropic tensor were generated - each tensor entry was replaced with a random value drawn from normal distribution having a mean equal to measured tensor entry and standard deviation of the measurement. Each of these tensors was subject of PSO based optimization delivering quaternion for optimal rotation. Computations were parallelized with OpenMP to decrease computational time what enables different tensors to be processed by different threads. As a result the distributions of rotated tensor entries values were obtained. For the entries which were to be zeroed we can observe almost normal distributions having mean equal to zero or sum of two normal distributions having inverse means. Non-zero entries represent different distributions with two or three maxima. Analysis of obtained results shows that described method produces consistent values of quaternions used to rotate tensors. Despite of less complex target function in a process of optimization in comparison to common approach, entries zeroing method provides results which can be applied to obtain an orthotropic tensor with good reliability. Modification of the method can produce also a tool for obtaining effective tensors belonging to another symmetry classes. This research was supported by the Polish National Science Center under contract No. DEC-2013/11/B/ST10/0472.

Absolute Configuration of 3-METHYLCYCLOHEXANONE by Chiral Tag Rotational Spectroscopy and Vibrational Circular Dichroism

NASA Astrophysics Data System (ADS)

Evangelisti, Luca; Holdren, Martin S.; Mayer, Kevin J.; Smart, Taylor; West, Channing; Pate, Brooks

2017-06-01

The absolute configuration of 3-methylcyclohexanone was established by chiral tag rotational spectroscopy measurements using 3-butyn-2-ol as the tag partner. This molecule was chosen because it is a benchmark measurement for vibrational circular dichroism (VCD). A comparison of the analysis approaches of chiral tag rotational spectroscopy and VCD will be presented. One important issue in chiral analysis by both methods is the conformational flexibility of the molecule being analyzed. The analysis of conformational composition of samples will be illustrated. In this case, the high spectral resolution of molecular rotational spectroscopy and potential for spectral simplification by conformational cooling in the pulsed jet expansion are advantages for chiral tag spectroscopy. The computational chemistry requirements for the two methods will also be discussed. In this case, the need to perform conformer searches for weakly bound complexes and to perform reasonably high level quantum chemistry geometry optimizations on these complexes makes the computational time requirements less favorable for chiral tag rotational spectroscopy. Finally, the issue of reliability of the determination of the absolute configuration will be considered. In this case, rotational spectroscopy offers a "gold standard" analysis method through the determination of the ^{13}C-subsitution structure of the complex between 3-methylcyclohexanone and an enantiopure sample of the 3-butyn-2-ol tag.

Towards nonaxisymmetry; initial results using the Flux Coordinate Independent method in BOUT++

NASA Astrophysics Data System (ADS)

Shanahan, B. W.; Hill, P.; Dudson, B. D.

2016-11-01

Fluid simulation of stellarator edge transport is difficult due to the complexities of mesh generation; the stochastic edge and strong nonaxisymmetry inhibit the use of field aligned coordinate systems. The recent implementation of the Flux Coordinate Independent method for calculating parallel derivatives in BOUT++ has allowed for more complex geometries. Here we present initial results of nonaxisymmetric diffusion modelling as a step towards stellarator turbulence modelling. We then present initial (non-turbulent) transport modelling using the FCI method and compare the results with analytical calculations. The prospects for future stellarator transport and turbulence modelling are discussed.

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.

New mathematical definition and calculation of axial rotation of anatomical joints.

PubMed

Miyazaki, S; Ishida, A

1991-08-01

In the field of joint kinematics, clinical terms such as internal-external, or medical-lateral, rotations are commonly used to express the rotation of a body segment about its own long axis. However, these terms are not defined in a strict mathematical sense. In this paper, a new mathematical definition of axial rotation is proposed and methods to calculate it from the measured Euler angles are given. The definition and methods to calculate it from the measured Euler angles are given. The definition is based on the integration of the component of the angular velocity vector projected onto the long axis of the body segment. First, the absolute axial rotation of a body segment with respect to the stationary coordinate system is defined. This definition is then generalized to give the relative axial rotation of one body segment with respect to the other body segment where the two segments are moving in the three-dimensional space. The well-known Codman's paradox is cited as an example to make clear the difference between the definition so far proposed by other researchers and the new one.

Passive stiffness of coupled wrist and forearm rotations.

PubMed

Drake, Will B; Charles, Steven K

2014-09-01

Coordinated movement requires that the neuromuscular system account and compensate for movement dynamics. One particularly complex aspect of movement dynamics is the interaction that occurs between degrees of freedom (DOF), which may be caused by inertia, damping, and/or stiffness. During wrist rotations, the two DOF of the wrist (flexion-extension and radial-ulnar deviation, FE and RUD) are coupled through interaction torques arising from passive joint stiffness. One important unanswered question is whether the DOF of the forearm (pronation-supination, PS) is coupled to the two DOF of the wrist. Answering this question, and understanding the dynamics of wrist and forearm rotations in general, requires knowledge of the stiffness encountered during rotations involving all three DOF (PS, FE, and RUD). Here we present the first-ever measurement of the passive stiffness encountered during simultaneous wrist and forearm rotations. Using a wrist and forearm robot, we measured coupled wrist and forearm stiffness in 10 subjects and present it as a 3-by-3 stiffness matrix. This measurement of passive wrist and forearm stiffness will enable future studies investigating the dynamics of wrist and forearm rotations, exposing the dynamics for which the neuromuscular system must plan and compensate during movements involving the wrist and forearm.

Automated correction of improperly rotated diffusion gradient orientations in diffusion weighted MRI.

PubMed

Jeurissen, Ben; Leemans, Alexander; Sijbers, Jan

2014-10-01

Ensuring one is using the correct gradient orientations in a diffusion MRI study can be a challenging task. As different scanners, file formats and processing tools use different coordinate frame conventions, in practice, users can end up with improperly oriented gradient orientations. Using such wrongly oriented gradient orientations for subsequent diffusion parameter estimation will invalidate all rotationally variant parameters and fiber tractography results. While large misalignments can be detected by visual inspection, small rotations of the gradient table (e.g. due to angulation of the acquisition plane), are much more difficult to detect. In this work, we propose an automated method to align the coordinate frame of the gradient orientations with that of the corresponding diffusion weighted images, using a metric based on whole brain fiber tractography. By transforming the gradient table and measuring the average fiber trajectory length, we search for the transformation that results in the best global 'connectivity'. To ensure a fast calculation of the metric we included a range of algorithmic optimizations in our tractography routine. To make the optimization routine robust to spurious local maxima, we use a stochastic optimization routine that selects a random set of seed points on each evaluation. Using simulations, we show that our method can recover the correct gradient orientations with high accuracy and precision. In addition, we demonstrate that our technique can successfully recover rotated gradient tables on a wide range of clinically realistic data sets. As such, our method provides a practical and robust solution to an often overlooked pitfall in the processing of diffusion MRI. Copyright © 2014 Elsevier B.V. All rights reserved.

Effect of meprobamate on the vestibulosensory and vestibular somatic reaction

NASA Technical Reports Server (NTRS)

Khinchikashvili, N. V.

1980-01-01

The influence of meprobamate on the vestibular illusion of counter-rotation, movement coordination and vertical writing was investigated by a double blind trial method and placebo. The results confirm the possibility of the meprobamate application for prophylaxis and correction of vestibular disturbances.

Rotary fast tool servo system and methods

DOEpatents

Montesanti, Richard C.; Trumper, David L.

2007-10-02

A high bandwidth rotary fast tool servo provides tool motion in a direction nominally parallel to the surface-normal of a workpiece at the point of contact between the cutting tool and workpiece. Three or more flexure blades having all ends fixed are used to form an axis of rotation for a swing arm that carries a cutting tool at a set radius from the axis of rotation. An actuator rotates a swing arm assembly such that a cutting tool is moved in and away from the lathe-mounted, rotating workpiece in a rapid and controlled manner in order to machine the workpiece. A pair of position sensors provides rotation and position information for a swing arm to a control system. A control system commands and coordinates motion of the fast tool servo with the motion of a spindle, rotating table, cross-feed slide, and in-feed slide of a precision lathe.

Rotary fast tool servo system and methods

DOEpatents

Montesanti, Richard C [Cambridge, MA; Trumper, David L [Plaistow, NH; Kirtley, Jr., James L.

2009-08-18

A high bandwidth rotary fast tool servo provides tool motion in a direction nominally parallel to the surface-normal of a workpiece at the point of contact between the cutting tool and workpiece. Three or more flexure blades having all ends fixed are used to form an axis of rotation for a swing arm that carries a cutting tool at a set radius from the axis of rotation. An actuator rotates a swing arm assembly such that a cutting tool is moved in and away from the lathe-mounted, rotating workpiece in a rapid and controlled manner in order to machine the workpiece. One or more position sensors provides rotation and position information for a swing arm to a control system. A control system commands and coordinates motion of the fast tool servo with the motion of a spindle, rotating table, cross-feed slide, and in-feed slide of a precision lathe.

Polarity mechanisms such as contact inhibition of locomotion regulate persistent rotational motion of mammalian cells on micropatterns

PubMed Central

Camley, Brian A.; Zhang, Yunsong; Zhao, Yanxiang; Li, Bo; Ben-Jacob, Eshel; Levine, Herbert; Rappel, Wouter-Jan

2014-01-01

Pairs of endothelial cells on adhesive micropatterns rotate persistently, but pairs of fibroblasts do not; coherent rotation is present in normal mammary acini and kidney cells but absent in cancerous cells. Why? To answer this question, we develop a computational model of pairs of mammalian cells on adhesive micropatterns using a phase field method and study the conditions under which persistent rotational motion (PRM) emerges. Our model couples the shape of the cell, the cell’s internal chemical polarity, and interactions between cells such as volume exclusion and adhesion. We show that PRM can emerge from this minimal model and that the cell-cell interface may be influenced by the nucleus. We study the effect of various cell polarity mechanisms on rotational motion, including contact inhibition of locomotion, neighbor alignment, and velocity alignment, where cells align their polarity to their velocity. These polarity mechanisms strongly regulate PRM: Small differences in polarity mechanisms can create significant differences in collective rotation. We argue that the existence or absence of rotation under confinement may lead to insight into the cell’s methods for coordinating collective cell motility. PMID:25258412

A new method to real-normalize measured complex modes

NASA Technical Reports Server (NTRS)

Wei, Max L.; Allemang, Randall J.; Zhang, Qiang; Brown, David L.

1987-01-01

A time domain subspace iteration technique is presented to compute a set of normal modes from the measured complex modes. By using the proposed method, a large number of physical coordinates are reduced to a smaller number of model or principal coordinates. Subspace free decay time responses are computed using properly scaled complex modal vectors. Companion matrix for the general case of nonproportional damping is then derived in the selected vector subspace. Subspace normal modes are obtained through eigenvalue solution of the (M sub N) sup -1 (K sub N) matrix and transformed back to the physical coordinates to get a set of normal modes. A numerical example is presented to demonstrate the outlined theory.

Report of the IAU/IAG Working Group on cartographic coordinates and rotational elements: 2006

USGS Publications Warehouse

Seidelmann, P.K.; Archinal, B.A.; A'Hearn, M.F.; Conrad, A.; Consolmagno, G.J.; Hestroffer, D.; Hilton, J.L.; Krasinsky, G.A.; Neumann, G.; Oberst, J.; Stooke, P.; Tedesco, E.F.; Tholen, D.J.; Thomas, P.C.; Williams, I.P.

2007-01-01

Every three years the IAU/IAG Working Group on Cartographic Coordinates and Rotational Elements revises tables giving the directions of the poles of rotation and the prime meridians of the planets, satellites, minor planets, and comets. This report introduces improved values for the pole and rotation rate of Pluto, Charon, and Phoebe, the pole of Jupiter, the sizes and shapes of Saturn satellites and Charon, and the poles, rotation rates, and sizes of some minor planets and comets. A high precision realization for the pole and rotation rate of the Moon is provided. The expression for the Sun's rotation has been changed to be consistent with the planets and to account for light travel time ?? 2007 Springer Science+Business Media B.V.

Crystal structure of catena-poly[[[tetra-aqua-zinc(II)]-μ-1,4-bis-[4-(1H-imidazol-1-yl)benzo-yl]piperazine] dinitrate monohydrate].

PubMed

Hou, Chen; Gan, Hong-Mei; Liu, Jia-Cheng

2015-05-01

In the title polymeric complex, {[Zn(C24H22N6O2)(H2O)4](NO3)2·2H2O} n , the Zn(II) cation, located about a twofold rotation axis, is coordinated by two imidazole groups and four water mol-ecules in a distorted N2O4 octa-hedral geometry; among the four coordinate water mol-ecules, two are located on the same twofold rotation axis. The 1,4-bis-[4-(1H-imidazol-1-yl)benzo-yl]piperazine] ligand is centro-symmetric, with the centroid of the piperazine ring located on an inversion center, and bridges the Zn(II) cations, forming polymeric chains propagating along [201]. In the crystal, O-H⋯O and weak C-H⋯O hydrogen bonds link the polymeric chains, nitrate anions and solvent water mol-ecules into a three-dimensional supra-molecular architecture. A short O⋯O contact of 2.823 (13) Å is observed between neighboring nitrate anions.

17O nuclear quadrupole coupling constants of water bound to a metal ion: A gadolinium(III) case study

NASA Astrophysics Data System (ADS)

Yazyev, Oleg V.; Helm, Lothar

2006-08-01

Rotational correlation times of metal ion aqua complexes can be determined from O17 NMR relaxation rates if the quadrupole coupling constant of the bound water oxygen-17 nucleus is known. The rotational correlation time is an important parameter for the efficiency of Gd3+ complexes as magnetic resonance imaging contrast agents. Using a combination of density functional theory with classical and Car-Parrinello molecular dynamics simulations we performed a computational study of the O17 quadrupole coupling constants in model aqua ions and the [Gd(DOTA)(H2O)]- complex used in clinical diagnostics. For the inner sphere water molecule in the [Gd(DOTA)(H2O)]- complex the determined quadrupole coupling parameter χ√1+η2/3 of 8.7MHz is very similar to that of the liquid water (9.0MHz ). Very close values were also predicted for the the homoleptic aqua ions of Gd3+ and Ca2+. We conclude that the O17 quadrupole coupling parameters of water molecules coordinated to closed shell and lanthanide metal ions are similar to water molecules in the liquid state.

Control of the axial coordination of a surface-confined manganese (III) porphyrin complex.

PubMed

Beggan, J P; Krasnikov, S A; Sergeeva, N N; Senge, M O; Cafolla, A A

2012-06-15

The organization and thermal lability of chloro(5,10,15,20-tetraphenyl porphyrinato)manganese(III) (Cl-MnTPP) molecules on the Ag(111) surface have been investigated under ultra-high vacuum conditions, using scanning tunnelling microscopy, low energy electron diffraction and x-ray photoelectron spectroscopy. The findings reveal the epitaxial nature of the molecule-substrate interface, and moreover, offer a valuable insight into the latent coordination properties of surface-confined metalloporphyrins. The Cl-MnTPP molecules are found to self-assemble on the Ag(111) surface at room temperature, forming an ordered molecular overlayer described by a square unit cell. In accordance with the threefold symmetry of the Ag(111) surface, three rotationally equivalent domains of the molecular overlayer are observed. The primitive lattice vectors of the Cl-MnTPP overlayer show an azimuthal rotation of ±15° relative to those of the Ag(111) surface, while the principal molecular axes of the individual molecules are found to be aligned with the substrate (0(-)11) and ((-)211) crystallographic directions. The axial chloride (Cl) ligand is found to be orientated away from the Ag(111) surface, whereby the average plane of the porphyrin macrocycle lies parallel to that of the substrate. When adsorbed on the Ag(111) surface, the Cl-MnTPP molecules display a latent thermal lability resulting in the dissociation of the axial Cl ligand at ~423 K. The thermally induced dissociation of the Cl ligand leaves the porphyrin complex otherwise intact, giving rise to the coordinatively unsaturated Mn(III) derivative. Consistent with the surface conformation of the Cl-MnTPP precursor, the resulting (5,10,15,20-tetraphenyl porphyrinato)manganese(III) (MnTPP) molecules display the same lattice structure and registry with the Ag(111) surface.

Determination of near and far field acoustics for advanced propeller configurations

NASA Technical Reports Server (NTRS)

Korkan, K. D.; Jaeger, S. M.; Kim, J. H.

1989-01-01

A method has been studied for predicting the acoustic field of the SR-3 transonic propfan using flow data generated by two versions of the NASPROP-E computer code. Since the flow fields calculated by the solvers include the shock-wave system of the propeller, the nonlinear quadrupole noise source term is included along with the monopole and dipole noise sources in the calculation of the acoustic near field. Acoustic time histories in the near field are determined by transforming the azimuthal coordinate in the rotating, blade-fixed coordinate system to the time coordinate in a nonrotating coordinate system. Fourier analysis of the pressure time histories is used to obtain the frequency spectra of the near-field noise.

Integrated GNSS Attitude Determination and Positioning for Direct Geo-Referencing

PubMed Central

Nadarajah, Nandakumaran; Paffenholz, Jens-André; Teunissen, Peter J. G.

2014-01-01

Direct geo-referencing is an efficient methodology for the fast acquisition of 3D spatial data. It requires the fusion of spatial data acquisition sensors with navigation sensors, such as Global Navigation Satellite System (GNSS) receivers. In this contribution, we consider an integrated GNSS navigation system to provide estimates of the position and attitude (orientation) of a 3D laser scanner. The proposed multi-sensor system (MSS) consists of multiple GNSS antennas rigidly mounted on the frame of a rotating laser scanner and a reference GNSS station with known coordinates. Precise GNSS navigation requires the resolution of the carrier phase ambiguities. The proposed method uses the multivariate constrained integer least-squares (MC-LAMBDA) method for the estimation of rotating frame ambiguities and attitude angles. MC-LAMBDA makes use of the known antenna geometry to strengthen the underlying attitude model and, hence, to enhance the reliability of rotating frame ambiguity resolution and attitude determination. The reliable estimation of rotating frame ambiguities is consequently utilized to enhance the relative positioning of the rotating frame with respect to the reference station. This integrated (array-aided) method improves ambiguity resolution, as well as positioning accuracy between the rotating frame and the reference station. Numerical analyses of GNSS data from a real-data campaign confirm the improved performance of the proposed method over the existing method. In particular, the integrated method yields reliable ambiguity resolution and reduces position standard deviation by a factor of about 0.8, matching the theoretical gain of 3/4 for two antennas on the rotating frame and a single antenna at the reference station. PMID:25036330

Integrated GNSS attitude determination and positioning for direct geo-referencing.

PubMed

Nadarajah, Nandakumaran; Paffenholz, Jens-André; Teunissen, Peter J G

2014-07-17

Direct geo-referencing is an efficient methodology for the fast acquisition of 3D spatial data. It requires the fusion of spatial data acquisition sensors with navigation sensors, such as Global Navigation Satellite System (GNSS) receivers. In this contribution, we consider an integrated GNSS navigation system to provide estimates of the position and attitude (orientation) of a 3D laser scanner. The proposed multi-sensor system (MSS) consists of multiple GNSS antennas rigidly mounted on the frame of a rotating laser scanner and a reference GNSS station with known coordinates. Precise GNSS navigation requires the resolution of the carrier phase ambiguities. The proposed method uses the multivariate constrained integer least-squares (MC-LAMBDA) method for the estimation of rotating frame ambiguities and attitude angles. MC-LAMBDA makes use of the known antenna geometry to strengthen the underlying attitude model and, hence, to enhance the reliability of rotating frame ambiguity resolution and attitude determination. The reliable estimation of rotating frame ambiguities is consequently utilized to enhance the relative positioning of the rotating frame with respect to the reference station. This integrated (array-aided) method improves ambiguity resolution, as well as positioning accuracy between the rotating frame and the reference station. Numerical analyses of GNSS data from a real-data campaign confirm the improved performance of the proposed method over the existing method. In particular, the integrated method yields reliable ambiguity resolution and reduces position standard deviation by a factor of about 0:8, matching the theoretical gain of √ 3/4 for two antennas on the rotating frame and a single antenna at the reference station.

Gait coordination in pregnancy: transverse pelvic and thoracic rotations and their relative phase.

PubMed

Wu, Wenhua; Meijer, Onno G; Lamoth, Claudine J C; Uegaki, Kimi; van Dieën, Jaap H; Wuisman, Paul I J M; de Vries, Johanna I P; Beek, Peter J

2004-06-01

To examine the effects of pregnancy on the coordination of transverse pelvic and thoracic rotations during gait. Gait of healthy pregnant women and nulligravidae was studied during treadmill walking at predetermined velocities ranging from 0.17 to 1.72 m/s. pelvis-thorax coordination during walking is altered in women with postpartum pregnancy-related pelvic girdle pain. This coordination has not been investigated in a healthy pregnant population. Comfortable walking velocity was established. Amplitudes of pelvic and thoracic rotations were calculated. Their coordination was characterized by relative Fourier phase and its standard deviation. Comfortable walking velocity was significantly reduced. The amplitudes of pelvic and thoracic rotations were somewhat reduced, with significantly smaller intra-individual standard deviations. Also pelvis-thorax relative Fourier phase was somewhat smaller, its intra-individual standard deviation was negatively correlated with week of pregnancy, and significantly lower at velocities > or = 1.06 m/s. The general pattern of gait kinematics in pregnant women is very similar to that of nulligravidae. Still, it appears that pregnant women experience difficulties in realizing the more anti-phase pelvis-thorax coordination that is required at higher walking velocities. The present study shows that gait in healthy pregnancy is remarkably normal, but some differences in pelvis-thorax coordination were detected. In healthy pregnancy, anti-phase pelvis-thorax coordination appears difficult, but less so than in pregnancy-related pelvic girdle pain. Better understanding of gait in healthy pregnancy may provide insight into the gait problems of women with pregnancy-related pelvic girdle pain. Copyright 2004 Elsevier Ltd.

Coordinate transformation by minimizing correlations between parameters

NASA Technical Reports Server (NTRS)

Kumar, M.

1972-01-01

This investigation was to determine the transformation parameters (three rotations, three translations and a scale factor) between two Cartesian coordinate systems from sets of coordinates given in both systems. The objective was the determination of well separated transformation parameters with reduced correlations between each other, a problem especially relevant when the sets of coordinates are not well distributed. The above objective is achieved by preliminarily determining the three rotational parameters and the scale factor from the respective direction cosines and chord distances (these being independent of the translation parameters) between the common points, and then computing all the seven parameters from a solution in which the rotations and the scale factor are entered as weighted constraints according to their variances and covariances obtained in the preliminary solutions. Numerical tests involving two geodetic reference systems were performed to evaluate the effectiveness of this approach.

Ultra-precision turning of complex spiral optical delay line

NASA Astrophysics Data System (ADS)

Zhang, Xiaodong; Li, Po; Fang, Fengzhou; Wang, Qichang

2011-11-01

Optical delay line (ODL) implements the vertical or depth scanning of optical coherence tomography, which is the most important factor affecting the scanning resolution and speed. The spinning spiral mirror is found as an excellent optical delay device because of the high-speed and high-repetition-rate. However, it is one difficult task to machine the mirror due to the special shape and precision requirement. In this paper, the spiral mirror with titled parabolic generatrix is proposed, and the ultra-precision turning method is studied for its machining using the spiral mathematic model. Another type of ODL with the segmental shape is also introduced and machined to make rotation balance for the mass equalization when scanning. The efficiency improvement is considered in details, including the rough cutting with the 5- axis milling machine, the machining coordinates unification, and the selection of layer direction in turning. The onmachine measuring method based on stylus gauge is designed to analyze the shape deviation. The air bearing is used as the measuring staff and the laser interferometer sensor as the position sensor, whose repeatability accuracy is proved up to 10nm and the stable feature keeps well. With this method developed, the complex mirror with nanometric finish of 10.7nm in Ra and the form error within 1um are achieved.

Implementation of trigonometric function using CORDIC algorithms

NASA Astrophysics Data System (ADS)

Mokhtar, A. S. N.; Ayub, M. I.; Ismail, N.; Daud, N. G. Nik

2018-02-01

In 1959, Jack E. Volder presents a brand new formula to the real-time solution of the equation raised in navigation system. This new algorithm was the most beneficial replacement of analog navigation system by the digital. The CORDIC (Coordinate Rotation Digital Computer) algorithm are used for the rapid calculation associated with elementary operates like trigonometric function, multiplication, division and logarithm function, and also various conversions such as conversion of rectangular to polar coordinate including the conversion between binary coded information. In this current time CORDIC formula have many applications in the field of communication, signal processing, 3-D graphics, and others. This paper would be presents the trigonometric function implementation by using CORDIC algorithm in rotation mode for circular coordinate system. The CORDIC technique is used in order to generating the output angle between range 0o to 90o and error analysis is concern. The result showed that the average percentage error is about 0.042% at angles between ranges 00 to 900. But the average percentage error rose up to 45% at angle 90o and above. So, this method is very accurate at the 1st quadrant. The mirror properties method is used to find out an angle at 2nd, 3rd and 4th quadrant.

Dimensional coordinate measurements: application in characterizing cervical spine motion

NASA Astrophysics Data System (ADS)

Zheng, Weilong; Li, Linan; Wang, Shibin; Wang, Zhiyong; Shi, Nianke; Xue, Yuan

2014-06-01

Cervical spine as a complicated part in the human body, the form of its movement is diverse. The movements of the segments of vertebrae are three-dimensional, and it is reflected in the changes of the angle between two joint and the displacement in different directions. Under normal conditions, cervical can flex, extend, lateral flex and rotate. For there is no relative motion between measuring marks fixed on one segment of cervical vertebra, the cervical vertebrae with three marked points can be seen as a body. Body's motion in space can be decomposed into translational movement and rotational movement around a base point .This study concerns the calculation of dimensional coordinate of the marked points pasted to the human body's cervical spine by an optical method. Afterward, these measures will allow the calculation of motion parameters for every spine segment. For this study, we choose a three-dimensional measurement method based on binocular stereo vision. The object with marked points is placed in front of the CCD camera. Through each shot, we will get there two parallax images taken from different cameras. According to the principle of binocular vision we can be realized three-dimensional measurements. Cameras are erected parallelly. This paper describes the layout of experimental system and a mathematical model to get the coordinates.

A Simple Method for Drawing Chiral Mononuclear Octahedral Metal Complexes

ERIC Educational Resources Information Center

Mohamadou, Aminou; Haudrechy, Arnaud

2008-01-01

Octahedral transition-metal complexes are involved in a number of reactions and octahedral coordination geometry, frequently observed for metallic centers, includes important topographical stereochemistry. Depending on the number and nature of different ligands, octahedral coordination units with at least two different monodentate ligands give…

Where's water? The many binding sites of hydantoin.

PubMed

Gruet, Sébastien; Pérez, Cristóbal; Steber, Amanda L; Schnell, Melanie

2018-02-21

Prebiotic hydantoin and its complexes with one and two water molecules are investigated using high-resolution broadband rotational spectroscopy in the 2-8 GHz frequency range. The hyperfine structure due to the nuclear quadrupole coupling of the two 14 N atoms is analysed for the monomer and the complexes. This characteristic hyperfine structure will support a definitive assignment from low frequency radioastronomy data. Experiments with H 2 18 O provide accurate experimental information on the preferred binding sites of water, which are compared with quantum-chemically calculated coordinates. In the 2-water complexes, the water molecules bind to hydantoin as a dimer instead of individually, indicating the strong water-water interactions. This information provides first insight on how hydantoin interacts with water on the molecular level.

Mathematical model and coordination algorithms for ensuring complex security of an organization

NASA Astrophysics Data System (ADS)

Novoseltsev, V. I.; Orlova, D. E.; Dubrovin, A. S.; Irkhin, V. P.

2018-03-01

The mathematical model of coordination when ensuring complex security of the organization is considered. On the basis of use of a method of casual search three types of algorithms of effective coordination adequate to mismatch level concerning security are developed: a coordination algorithm at domination of instructions of the coordinator; a coordination algorithm at domination of decisions of performers; a coordination algorithm at parity of interests of the coordinator and performers. Assessment of convergence of the algorithms considered above it was made by carrying out a computing experiment. The described algorithms of coordination have property of convergence in the sense stated above. And, the following regularity is revealed: than more simply in the structural relation the algorithm, for the smaller number of iterations is provided to those its convergence.

Fast heap transform-based QR-decomposition of real and complex matrices: algorithms and codes

NASA Astrophysics Data System (ADS)

Grigoryan, Artyom M.

2015-03-01

In this paper, we describe a new look on the application of Givens rotations to the QR-decomposition problem, which is similar to the method of Householder transformations. We apply the concept of the discrete heap transform, or signal-induced unitary transforms which had been introduced by Grigoryan (2006) and used in signal and image processing. Both cases of real and complex nonsingular matrices are considered and examples of performing QR-decomposition of square matrices are given. The proposed method of QR-decomposition for the complex matrix is novel and differs from the known method of complex Givens rotation and is based on analytical equations for the heap transforms. Many examples illustrated the proposed heap transform method of QR-decomposition are given, algorithms are described in detail, and MATLAB-based codes are included.

The coupling effects of kinematics and flexibility on the Lagrangian dynamic formulation of open chain deformable links

NASA Technical Reports Server (NTRS)

Changizi, Koorosh

1989-01-01

A nonlinear Lagrangian formulation for the spatial kinematic and dynamic analysis of open chain deformable links consisting of cylindrical joints that connect pairs of flexible links is developed. The special cases of revolute or prismatic joint can also be obtained from the kinematic equations. The kinematic equations are described using a 4x4 matrix method. The configuration of each deformable link in the open loop kinematic chain is identified using a coupled set of relative joint variables, constant geometric parameters, and elastic coordinates. The elastic coordinates define the link deformation with respect to a selected joint coordinate system that is consistent with the kinematic constraints on the boundary of the deformable link. These coordinates can be introduced using approximation techniques such as Rayleigh-Ritz method, finite element technique or any other desired approach. The large relative motion between two neighboring links are defined by a set of joint coordinates which describes the large relative translational and rotational motion between two neighboring joint coordinate systems. The origin of these coordinate systems are rigidly attached to the neighboring links at the joint definition points along the axis of motion.

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.

Real-time estimation of prostate tumor rotation and translation with a kV imaging system based on an iterative closest point algorithm.

PubMed

Tehrani, Joubin Nasehi; O'Brien, Ricky T; Poulsen, Per Rugaard; Keall, Paul

2013-12-07

Previous studies have shown that during cancer radiotherapy a small translation or rotation of the tumor can lead to errors in dose delivery. Current best practice in radiotherapy accounts for tumor translations, but is unable to address rotation due to a lack of a reliable real-time estimate. We have developed a method based on the iterative closest point (ICP) algorithm that can compute rotation from kilovoltage x-ray images acquired during radiation treatment delivery. A total of 11 748 kilovoltage (kV) images acquired from ten patients (one fraction for each patient) were used to evaluate our tumor rotation algorithm. For each kV image, the three dimensional coordinates of three fiducial markers inside the prostate were calculated. The three dimensional coordinates were used as input to the ICP algorithm to calculate the real-time tumor rotation and translation around three axes. The results show that the root mean square error was improved for real-time calculation of tumor displacement from a mean of 0.97 mm with the stand alone translation to a mean of 0.16 mm by adding real-time rotation and translation displacement with the ICP algorithm. The standard deviation (SD) of rotation for the ten patients was 2.3°, 0.89° and 0.72° for rotation around the right-left (RL), anterior-posterior (AP) and superior-inferior (SI) directions respectively. The correlation between all six degrees of freedom showed that the highest correlation belonged to the AP and SI translation with a correlation of 0.67. The second highest correlation in our study was between the rotation around RL and rotation around AP, with a correlation of -0.33. Our real-time algorithm for calculation of rotation also confirms previous studies that have shown the maximum SD belongs to AP translation and rotation around RL. ICP is a reliable and fast algorithm for estimating real-time tumor rotation which could create a pathway to investigational clinical treatment studies requiring real-time measurement and adaptation to tumor rotation.

Real-time estimation of prostate tumor rotation and translation with a kV imaging system based on an iterative closest point algorithm

NASA Astrophysics Data System (ADS)

Nasehi Tehrani, Joubin; O'Brien, Ricky T.; Rugaard Poulsen, Per; Keall, Paul

2013-12-01

Previous studies have shown that during cancer radiotherapy a small translation or rotation of the tumor can lead to errors in dose delivery. Current best practice in radiotherapy accounts for tumor translations, but is unable to address rotation due to a lack of a reliable real-time estimate. We have developed a method based on the iterative closest point (ICP) algorithm that can compute rotation from kilovoltage x-ray images acquired during radiation treatment delivery. A total of 11 748 kilovoltage (kV) images acquired from ten patients (one fraction for each patient) were used to evaluate our tumor rotation algorithm. For each kV image, the three dimensional coordinates of three fiducial markers inside the prostate were calculated. The three dimensional coordinates were used as input to the ICP algorithm to calculate the real-time tumor rotation and translation around three axes. The results show that the root mean square error was improved for real-time calculation of tumor displacement from a mean of 0.97 mm with the stand alone translation to a mean of 0.16 mm by adding real-time rotation and translation displacement with the ICP algorithm. The standard deviation (SD) of rotation for the ten patients was 2.3°, 0.89° and 0.72° for rotation around the right-left (RL), anterior-posterior (AP) and superior-inferior (SI) directions respectively. The correlation between all six degrees of freedom showed that the highest correlation belonged to the AP and SI translation with a correlation of 0.67. The second highest correlation in our study was between the rotation around RL and rotation around AP, with a correlation of -0.33. Our real-time algorithm for calculation of rotation also confirms previous studies that have shown the maximum SD belongs to AP translation and rotation around RL. ICP is a reliable and fast algorithm for estimating real-time tumor rotation which could create a pathway to investigational clinical treatment studies requiring real-time measurement and adaptation to tumor rotation.

Solution 1H NMR characterization of the axial bonding of the two His in oxidized human cytoglobin

PubMed Central

Bondarenko, Vasyl; Dewilde, Sylvia; Moens, Luc; La Mar, Gerd N.

2008-01-01

Solution 1H NMR spectroscopy has been used to determine the relative strengths (covalency) of the two axial His-Fe bonds in paramagnetic, S = 1/2, human met-cytoglobin. The sequence specific assignments of crucial portions of the proximal and distal helices, together with the magnitude of hyperfine shifts and paramagnetic relaxation, establish that His81 and His113, at the canonical positions E7 and F8 in the myoglobin fold, respectively, are ligated to the iron. The characterized complex (~90%) in solution has protohemin oriented as in crystals, with the remaining ~10% exhibiting the hemin orientation rotated 180° about the α-, γ-meso axis. No evidence could be obtained for any five-coordinate complex (<1%) in equilibrium with the six-coordinate complexes. Extensive sequence-specific assignments on other dipolar shifted helical fragments and loops, together with available alternate crystal coordinates for the complex, allowed the robust determination of the orientation and anisotropies of the paramagnetic susceptibility tensor. The tilt of the major axis is controlled by the His-Fe-His vector, and the rhombic axes by the mean of the imidazole orientations for the two His. The anisotropy of the paramagnetic susceptibility tensor allowed the quantitative factoring of the hyperfine shifts for the two axial His to reveal indistinguishable pattern and magnitudes of the contact shifts or π spin densities, and hence, indistinguishable Fe-imidazole covalency for both Fe-His bonds. PMID:17002396

Three-dimensional solutions of the magnetohydrostatic equations for rigidly rotating magnetospheres in cylindrical coordinates

NASA Astrophysics Data System (ADS)

Wilson, F.; Neukirch, T.

2018-01-01

We present new analytical three-dimensional solutions of the magnetohydrostatic equations, which are applicable to the co-rotating frame of reference outside a rigidly rotating cylindrical body, and have potential applications to planetary magnetospheres and stellar coronae. We consider the case with centrifugal force only, and use a transformation method in which the governing equation for the "pseudo-potential" (from which the magnetic field can be calculated) becomes the Laplace partial differential equation. The new solutions extend the set of previously found solutions to those of a "fractional multipole" nature, and offer wider possibilities for modelling than before. We consider some special cases, and present example solutions.

Trumpet slices in Kerr spacetimes.

PubMed

Dennison, Kenneth A; Baumgarte, Thomas W; Montero, Pedro J

2014-12-31

We introduce a new time-independent family of analytical coordinate systems for the Kerr spacetime representing rotating black holes. We also propose a (2+1)+1 formalism for the characterization of trumpet geometries. Applying this formalism to our new family of coordinate systems we identify, for the first time, analytical and stationary trumpet slices for general rotating black holes, even for charged black holes in the presence of a cosmological constant. We present results for metric functions in this slicing and analyze the geometry of the rotating trumpet surface.

Nonlinear chiral plasma transport in rotating coordinates

NASA Astrophysics Data System (ADS)

Dayi, Ömer F.; Kilinçarslan, Eda

2017-08-01

The nonlinear transport features of inhomogeneous chiral plasma in the presence of electromagnetic fields, in rotating coordinates are studied within the relaxation time approach. The chiral distribution functions up to second order in the electric field in rotating coordinates and the derivatives of chemical potentials are established by solving the Boltzmann transport equation. First, the vector and axial current densities in the weakly ionized chiral plasma for vanishing magnetic field are calculated. They involve the rotational analogues of the Hall effect as well as several new terms arising from the Coriolis and fictitious centrifugal forces. Then in the short relaxation time regime the angular velocity and electromagnetic fields are treated as perturbations. The current densities are obtained by retaining the terms up to second order in perturbations. The time evolution equations of the inhomogeneous chemical potentials are derived by demanding that collisions conserve the particle number densities.

An interactive graphics program for manipulation and display of panel method geometry

NASA Technical Reports Server (NTRS)

Hall, J. F.; Neuhart, D. H.; Walkley, K. B.

1983-01-01

Modern aerodynamic panel methods that handle large, complex geometries have made evident the need to interactively manipulate, modify, and view such configurations. With this purpose in mind, the GEOM program was developed. It is a menu driven, interactive program that uses the Tektronix PLOT 10 graphics software to display geometry configurations which are characterized by an abutting set of networks. These networks are composed of quadrilateral panels which are described by the coordinates of their corners. GEOM is divided into fourteen executive controlled functions. These functions are used to build configurations, scale and rotate networks, transpose networks defining M and N lines, graphically display selected networks, join and split networks, create wake networks, produce symmetric images of networks, repanel and rename networks, display configuration cross sections, and output network geometry in two formats. A data base management system is used to facilitate data transfers in this program. A sample session illustrating various capabilities of the code is included as a guide to program operation.

fac-Re(CO)3L complexes containing tridentate monoanionic ligands (L-) with a seldom-studied sulfonamido group as one terminal ligating group.

PubMed

Christoforou, Anna Maria; Fronczek, Frank R; Marzilli, Patricia A; Marzilli, Luigi G

2007-08-20

To achieve a net-neutral coordination unit in radiopharmaceuticals with a fac-M(CO)3+ core (M = Tc, Re), facially coordinated monoanionic tridentate ligands are needed. New neutral fac-Re(CO)3L complexes were obtained by treating fac-[Re(CO)3(H2O)3]+ with unsymmetrical tridentate NNN donor ligands (LH) based primarily on a diethylenetriamine (dien) moiety with an aromatic group linked to a terminal nitrogen through a sulfonamide. LHs contain 2,4,6-trimethylbenzenesulfonyl (tmbSO2) and 5-(dimethylamino)naphthalene-1-sulfonyl (DNS) groups. X-ray crystallographic and NMR analyses confirm that in both the solid and the solution states all L- in fac-Re(CO)3L complexes are bound in a tridentate fashion with one donor being nitrogen from a deprotonated sulfonamido group. Another fundamental property that is important in radiopharmaceuticals is shape, which in turn depends on ring pucker. For L- = tmbSO2-dien-, tmbSO2-N'-Medien-, and tmbSO2-N,N-Me2dien-, the two chelate rings have a different pucker chirality, as is commonly found for a broad range of metal complexes. However, for fac-Re(CO)3(DNS-dien), both chelate rings have the same pucker chirality because the sulfonamido ring has an unusual pucker for the absolute configuration at Re; a finding that is attributable to intramolecular and intermolecular hydrogen bonds from the sulfonamido oxygens to the NH2 groups. Averaging of tmb NMR signals, even at -90 degrees C for Re(CO)3(tmbSO2-N,N-Me2dien), indicates rapid dynamic motion in the complexes with this group. However, examination of the structures suggests that free rotation about the S-C(tmb) bond is not possible but that concerted coupled rotations about the N-S and the S-C bonds can explain the NMR data.

Suction is kid's play: extremely fast suction in newborn seahorses.

PubMed

Van Wassenbergh, Sam; Roos, Gert; Genbrugge, Annelies; Leysen, Heleen; Aerts, Peter; Adriaens, Dominique; Herrel, Anthony

2009-04-23

Ongoing anatomical development typically results in a gradual maturation of the feeding movements from larval to adult fishes. Adult seahorses are known to capture prey by rotating their long-snouted head extremely quickly towards prey, followed by powerful suction. This type of suction is powered by elastic recoil and requires very precise coordination of the movements of the associated feeding structures, making it an all-or-none phenomenon. Here, we show that newborn Hippocampus reidi are able to successfully feed using an extremely rapid and powerful snout rotation combined with a high-volume suction, surpassing that observed in adult seahorses. An inverse dynamic analysis shows that an elastic recoil mechanism is also used to power head rotation in newborn H. reidi. This illustrates how extreme levels of performance in highly complex musculoskeletal systems can be present at birth given a delayed birth and rapid development of functionally important structures. The fact that the head skeleton of newborn seahorses is still largely cartilaginous may not be problematic because the hydrodynamic stress on the rotating snout appeared considerably lower than in adult syngnathids.

Suction is kid's play: extremely fast suction in newborn seahorses

PubMed Central

Van Wassenbergh, Sam; Roos, Gert; Genbrugge, Annelies; Leysen, Heleen; Aerts, Peter; Adriaens, Dominique; Herrel, Anthony

2009-01-01

Ongoing anatomical development typically results in a gradual maturation of the feeding movements from larval to adult fishes. Adult seahorses are known to capture prey by rotating their long-snouted head extremely quickly towards prey, followed by powerful suction. This type of suction is powered by elastic recoil and requires very precise coordination of the movements of the associated feeding structures, making it an all-or-none phenomenon. Here, we show that newborn Hippocampus reidi are able to successfully feed using an extremely rapid and powerful snout rotation combined with a high-volume suction, surpassing that observed in adult seahorses. An inverse dynamic analysis shows that an elastic recoil mechanism is also used to power head rotation in newborn H. reidi. This illustrates how extreme levels of performance in highly complex musculoskeletal systems can be present at birth given a delayed birth and rapid development of functionally important structures. The fact that the head skeleton of newborn seahorses is still largely cartilaginous may not be problematic because the hydrodynamic stress on the rotating snout appeared considerably lower than in adult syngnathids. PMID:19324657

Diamond Machining of an Off-Axis Biconic Aspherical Mirror

NASA Technical Reports Server (NTRS)

Ohl, Raymond G.; Preuss, Werner; Sohn, Alex; MacKenty, John

2009-01-01

Two diamond-machining methods have been developed as part of an effort to design and fabricate an off-axis, biconic ellipsoidal, concave aluminum mirror for an infrared spectrometer at the Kitt Peak National Observatory. Beyond this initial application, the methods can be expected to enable satisfaction of requirements for future instrument mirrors having increasingly complex (including asymmetrical), precise shapes that, heretofore, could not readily be fabricated by diamond machining or, in some cases, could not be fabricated at all. In the initial application, the mirror is prescribed, in terms of Cartesian coordinates x and y, by aperture dimensions of 94 by 76 mm, placements of -2 mm off axis in x and 227 mm off axis in y, an x radius of curvature of 377 mm, a y radius of curvature of 407 mm, an x conic constant of 0.078, and a y conic constant of 0.127. The aspect ratio of the mirror blank is about 6. One common, "diamond machining" process uses single-point diamond turning (SPDT). However, it is impossible to generate the required off-axis, biconic ellipsoidal shape by conventional SPDT because (1) rotational symmetry is an essential element of conventional SPDT and (2) the present off-axis biconic mirror shape lacks rotational symmetry. Following conventional practice, it would be necessary to make this mirror from a glass blank by computer-controlled polishing, which costs more than diamond machining and yields a mirror that is more difficult to mount to a metal bench. One of the two present diamond machining methods involves the use of an SPDT machine equipped with a fast tool servo (FTS). The SPDT machine is programmed to follow the rotationally symmetric asphere that best fits the desired off-axis, biconic ellipsoidal surface. The FTS is actuated in synchronism with the rotation of the SPDT machine to generate the difference between the desired surface and the best-fit rotationally symmetric asphere. In order to minimize the required stroke of the FTS, the blanks were positioned at a large off-axis distance and angle, and the axis of the FTS was not parallel to the axis of the spindle of the SPDT machine. The spindle was rotated at a speed of 120 rpm, and the maximum FTS speed was 8.2 mm/s.

Correlative imaging across microscopy platforms using the fast and accurate relocation of microscopic experimental regions (FARMER) method

NASA Astrophysics Data System (ADS)

Huynh, Toan; Daddysman, Matthew K.; Bao, Ying; Selewa, Alan; Kuznetsov, Andrey; Philipson, Louis H.; Scherer, Norbert F.

2017-05-01

Imaging specific regions of interest (ROIs) of nanomaterials or biological samples with different imaging modalities (e.g., light and electron microscopy) or at subsequent time points (e.g., before and after off-microscope procedures) requires relocating the ROIs. Unfortunately, relocation is typically difficult and very time consuming to achieve. Previously developed techniques involve the fabrication of arrays of features, the procedures for which are complex, and the added features can interfere with imaging the ROIs. We report the Fast and Accurate Relocation of Microscopic Experimental Regions (FARMER) method, which only requires determining the coordinates of 3 (or more) conspicuous reference points (REFs) and employs an algorithm based on geometric operators to relocate ROIs in subsequent imaging sessions. The 3 REFs can be quickly added to various regions of a sample using simple tools (e.g., permanent markers or conductive pens) and do not interfere with the ROIs. The coordinates of the REFs and the ROIs are obtained in the first imaging session (on a particular microscope platform) using an accurate and precise encoded motorized stage. In subsequent imaging sessions, the FARMER algorithm finds the new coordinates of the ROIs (on the same or different platforms), using the coordinates of the manually located REFs and the previously recorded coordinates. FARMER is convenient, fast (3-15 min/session, at least 10-fold faster than manual searches), accurate (4.4 μm average error on a microscope with a 100x objective), and precise (almost all errors are <8 μm), even with deliberate rotating and tilting of the sample well beyond normal repositioning accuracy. We demonstrate this versatility by imaging and re-imaging a diverse set of samples and imaging methods: live mammalian cells at different time points; fixed bacterial cells on two microscopes with different imaging modalities; and nanostructures on optical and electron microscopes. FARMER can be readily adapted to any imaging system with an encoded motorized stage and can facilitate multi-session and multi-platform imaging experiments in biology, materials science, photonics, and nanoscience.

Determination of the boundary conditions of the grinding load in ball mills

NASA Astrophysics Data System (ADS)

Sharapov, Rashid R.

2018-02-01

The prospects of application in ball mills for grinding cement clinker with inclined partitions are shown. It is noted that ball mills with inclined partitions are more effective. An algorithm is proposed for calculating the power consumed by a ball mill with inclined inter-chamber partitions in which an axial movement of the ball load takes place. The boundary conditions in which the ball load is located are determined. The equations of bounding the grinding load are determined. The behavior of a grinding load is considered in view of the characteristic cross sections. The coordinates of the centers of gravity of the grinding load with a definite step and the shape of the cross sections are determined. It is theoretically shown that grinding load in some parts of the ball mill not only consumes, but also helps to rotate the ball mill. Methods for calculating complex analytical expressions for determining the coordinates of the centers of gravity of the grinding load under the conditions of its longitudinal motion have developed. The carried out researches allow to approach from the general positions to research of behavior of a grinding load in the ball mills equipped with various in-mill devices.

The Open Method of Coordination and the Implementation of the Bologna Process

ERIC Educational Resources Information Center

Veiga, Amelia; Amaral, Alberto

2006-01-01

In this paper the authors argue that the use of the Open Method of Coordination (OMC) in the implementation of the Bologna process presents coordination problems that do not allow for the full coherence of the results. As the process is quite complex, involving three different levels (European, national and local) and as the final actors in the…

Method for measuring target rotation angle by theodolites

NASA Astrophysics Data System (ADS)

Sun, Zelin; Wang, Zhao; Zhai, Huanchun; Yang, Xiaoxu

2013-05-01

To overcome the disadvantage of the current measurement methods using theodolites in an environment with shock and long working hours and so on, this paper proposes a new method for 3D coordinate measurement that is based on an immovable measuring coordinate system. According to the measuring principle, the mathematics model is established and the measurement uncertainty is analysed. The measurement uncertainty of the new method is a function of the theodolite observation angles and their uncertainty, and can be reduced by optimizing the theodolites’ placement. Compared to other methods, this method allows the theodolite positions to be changed in the measuring process, and mutual collimation between the theodolites is not required. The experimental results show that the measurement model and the optimal placement principle are correct, and the measurement error is less than 0.01° after optimizing the theodolites’ placement.

The Effect of Improved Sub-Daily Earth Rotation Models on Global GPS Data Processing

NASA Astrophysics Data System (ADS)

Yoon, S.; Choi, K. K.

2017-12-01

Throughout the various International GNSS Service (IGS) products, strong periodic signals have been observed around the 14 day period. This signal is clearly visible in all IGS time-series such as those related to orbit ephemerides, Earth rotation parameters (ERP) and ground station coordinates. Recent studies show that errors in the sub-daily Earth rotation models are the main factors that induce such noise. Current IGS orbit processing standards adopted the IERS 2010 convention and its sub-daily Earth rotation model. Since the IERS convention had published, recent advances in the VLBI analysis have made contributions to update the sub-daily Earth rotation models. We have compared several proposed sub-daily Earth rotation models and show the effect of using those models on orbit ephemeris, Earth rotation parameters and ground station coordinates generated by the NGS global GPS data processing strategy.

Gender difference of shoulder-pelvic kinematic integration for trunk rotation directions in healthy older adults.

PubMed

Sung, Paul S; Danial, Pamela

2017-12-01

The trunk coordination pattern has been extensively studied, and there is a higher pain prevalence and asymmetry in female older adults. However, there is a lack of investigation of different directions of trunk rotation and asymmetrical compensatory strategies of motor control between genders. The purpose of this study was to investigate shoulder and pelvic ranges of motion (ROM) as well as relative phases (RP) for the different directions of trunk rotation between genders in healthy older adults. There were 62 right hand dominant older adults in this study (31 female subjects (68.4 [5.62]years) and 31 male subjects (68.7 [5.68]years)). The participants performed trunk axial rotation from the left to the right direction (RP1) and then returned to the left side (RP2), three times repeatedly in standing. The measurements included shoulder and pelvic ROM, RP1, and RP2. The RP was defined as the average absolute relative phase, which was the difference between the phase angle of the shoulder and the phase angle of the pelvis during trunk rotation. The female group demonstrated significantly greater pelvic rotation compared to the male group (98.64 [24.67] vs. 86.96 [18.97]; t=2.09, p=0.04) during trunk rotation. The pelvic ROM demonstrated a significant positive correlation with shoulder ROM in both genders; however, the RP was negatively correlated with the pelvis. For pelvic rotation, the male group demonstrated a negative correlation with RP1 (r=-0.68, p<0.01) and RP2 (r=-0.60, p<0.01) while the female group demonstrated a negative correlation with RP2 (r=-0.53, p<0.01). The ageing factor demonstrated negative correlations with ROM for the shoulder and pelvis in both genders. Although no gender difference was indicated on the direction of RP, the pelvic ROM was significantly lesser in the male group. The male group demonstrated lesser pelvic rotation in both directions of rotation; however, the female group showed lesser pelvic rotation in RP2. The male group demonstrated stiffened pelvic rotation and greater shoulder rotation in both directions while the female group demonstrated pelvic stiffness only in the direction from right to left rotation. Clinicians need to consider this directional asymmetry of trunk rotation to enhance integrated shoulder-pelvic coordination in female older adults. A coordinative pattern of different directions of trunk rotation was investigated in healthy older adults. The pelvic range of motion was lesser in the male group compared with the female group. The female group demonstrated pelvic stiffness only in the direction from right to left rotation, while the male group demonstrated pelvic stiffness in both directions. Clinicians need to understand the gender difference of directional coordination as integrated coordination in female older adults. Copyright © 2017 Elsevier Ltd. All rights reserved.

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.

Calibration of a dual-PTZ camera system for stereo vision

NASA Astrophysics Data System (ADS)

Chang, Yau-Zen; Hou, Jung-Fu; Tsao, Yi Hsiang; Lee, Shih-Tseng

2010-08-01

In this paper, we propose a calibration process for the intrinsic and extrinsic parameters of dual-PTZ camera systems. The calibration is based on a complete definition of six coordinate systems fixed at the image planes, and the pan and tilt rotation axes of the cameras. Misalignments between estimated and ideal coordinates of image corners are formed into cost values to be solved by the Nelder-Mead simplex optimization method. Experimental results show that the system is able to obtain 3D coordinates of objects with a consistent accuracy of 1 mm when the distance between the dual-PTZ camera set and the objects are from 0.9 to 1.1 meters.

Structural Assembly of Multidomain Proteins and Protein Complexes Guided by the Overall Rotational Diffusion Tensor

PubMed Central

Ryabov, Yaroslav; Fushman, David

2008-01-01

We present a simple and robust approach that uses the overall rotational diffusion tensor as a structural constraint for domain positioning in multidomain proteins and protein-protein complexes. This method offers the possibility to use NMR relaxation data for detailed structure characterization of such systems provided the structures of individual domains are available. The proposed approach extends the concept of using long-range information contained in the overall rotational diffusion tensor. In contrast to the existing approaches, we use both the principal axes and principal values of protein’s rotational diffusion tensor to determine not only the orientation but also the relative positioning of the individual domains in a protein. This is achieved by finding the domain arrangement in a molecule that provides the best possible agreement with all components of the overall rotational diffusion tensor derived from experimental data. The accuracy of the proposed approach is demonstrated for two protein systems with known domain arrangement and parameters of the overall tumbling: the HIV-1 protease homodimer and Maltose Binding Protein. The accuracy of the method and its sensitivity to domain positioning is also tested using computer-generated data for three protein complexes, for which the experimental diffusion tensors are not available. In addition, the proposed method is applied here to determine, for the first time, the structure of both open and closed conformations of Lys48-linked di-ubiquitin chain, where domain motions render impossible accurate structure determination by other methods. The proposed method opens new avenues for improving structure characterization of proteins in solution. PMID:17550252

Cervico-ocular coordination during neck rotation is distorted in people with whiplash-associated disorders.

PubMed

Bexander, Catharina S M; Hodges, Paul W

2012-03-01

People with whiplash-associated disorders (WAD) not only suffer from neck/head pain, but commonly report deficits in eye movement control. Recent work has highlighted a strong relationship between eye and neck muscle activation in pain-free subjects. It is possible that WAD may disrupt the intricate coordination between eye and neck movement. Electromyographic activity (EMG) of muscles that rotate the cervical spine to the right (left sternocleidomastoid, right obliquus capitis inferior (OI), right splenius capitis (SC) and right multifidus (MF)) was recorded in nine people with chronic WAD. Cervical rotation was performed with five gaze conditions involving different gaze directions relative to cervical rotation. The relationship between eye position/movement and neck muscle activity was contrasted with previous observations from pain-free controls. Three main differences were observed in WAD. First, the superficial muscle SC was active with both directions of cervical rotation in contrast to activity only with right rotation in pain-free controls. Second, activity of OI and MF varied between directions of cervical rotation, unlike the non-direction-specific activity in controls. Third, the effect of horizontal gaze direction on neck muscle EMG was augmented compared to controls. These observations provide evidence of redistribution of activity between neck muscles during cervical rotation and increased interaction between eye and neck muscle activity in people with WAD. These changes in cervico-ocular coordination may underlie clinical symptoms reported by people with WAD that involve visual deficits and changes in function during cervical rotation such as postural control.

Apparatus and methods for controlling electron microscope stages

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

Duden, Thomas

Methods and apparatus for generating an image of a specimen with a microscope (e.g., TEM) are disclosed. In one aspect, the microscope may generally include a beam generator, a stage, a detector, and an image generator. A plurality of crystal parameters, which describe a plurality of properties of a crystal sample, are received. In a display associated with the microscope, an interactive control sphere based at least in part on the received crystal parameters and that is rotatable by a user to different sphere orientations is presented. The sphere includes a plurality of stage coordinates that correspond to a pluralitymore » of positions of the stage and a plurality of crystallographic pole coordinates that correspond to a plurality of polar orientations of the crystal sample. Movement of the sphere causes movement of the stage, wherein the stage coordinates move in conjunction with the crystallographic coordinates represented by pole positions so as to show a relationship between stage positions and the pole positions.« less

Comparison between iteration schemes for three-dimensional coordinate-transformed saturated-unsaturated flow model

NASA Astrophysics Data System (ADS)

An, Hyunuk; Ichikawa, Yutaka; Tachikawa, Yasuto; Shiiba, Michiharu

2012-11-01

SummaryThree different iteration methods for a three-dimensional coordinate-transformed saturated-unsaturated flow model are compared in this study. The Picard and Newton iteration methods are the common approaches for solving Richards' equation. The Picard method is simple to implement and cost-efficient (on an individual iteration basis). However it converges slower than the Newton method. On the other hand, although the Newton method converges faster, it is more complex to implement and consumes more CPU resources per iteration than the Picard method. The comparison of the two methods in finite-element model (FEM) for saturated-unsaturated flow has been well evaluated in previous studies. However, two iteration methods might exhibit different behavior in the coordinate-transformed finite-difference model (FDM). In addition, the Newton-Krylov method could be a suitable alternative for the coordinate-transformed FDM because it requires the evaluation of a 19-point stencil matrix. The formation of a 19-point stencil is quite a complex and laborious procedure. Instead, the Newton-Krylov method calculates the matrix-vector product, which can be easily approximated by calculating the differences of the original nonlinear function. In this respect, the Newton-Krylov method might be the most appropriate iteration method for coordinate-transformed FDM. However, this method involves the additional cost of taking an approximation at each Krylov iteration in the Newton-Krylov method. In this paper, we evaluated the efficiency and robustness of three iteration methods—the Picard, Newton, and Newton-Krylov methods—for simulating saturated-unsaturated flow through porous media using a three-dimensional coordinate-transformed FDM.

Polarization-phase tomography of biological fluids polycrystalline structure

NASA Astrophysics Data System (ADS)

Dubolazov, A. V.; Vanchuliak, O. Ya.; Garazdiuk, M.; Sidor, M. I.; Motrich, A. V.; Kostiuk, S. V.

2013-12-01

Our research is aimed at designing an experimental method of Fourier's laser polarization phasometry of the layers of human effusion for an express diagnostics during surgery and a differentiation of the degree of severity (acute - gangrenous) appendectomy by means of statistical, correlation and fractal analysis of the coherent scattered field. A model of generalized optical anisotropy of polycrystal networks of albumin and globulin of the effusion of appendicitis has been suggested and the method of Fourier's phasometry of linear (a phase shift between the orthogonal components of the laser wave amplitude) and circular (the angle of rotation of the polarization plane) birefringence with a spatial-frequency selection of the coordinate distributions for the differentiation of acute and gangrenous conditions have been analytically substantiated. Comparative studies of the efficacy of the methods of direct mapping of phase distributions and Fourier's phasometry of a laser radiation field transformed by the dendritic and spherolitic networks of albumin and globulin of the layers of effusion of appendicitis on the basis of complex statistical, correlation and fractal analysis of the structure of phase maps.

Reconstruction From Multiple Particles for 3D Isotropic Resolution in Fluorescence Microscopy.

PubMed

Fortun, Denis; Guichard, Paul; Hamel, Virginie; Sorzano, Carlos Oscar S; Banterle, Niccolo; Gonczy, Pierre; Unser, Michael

2018-05-01

The imaging of proteins within macromolecular complexes has been limited by the low axial resolution of optical microscopes. To overcome this problem, we propose a novel computational reconstruction method that yields isotropic resolution in fluorescence imaging. The guiding principle is to reconstruct a single volume from the observations of multiple rotated particles. Our new operational framework detects particles, estimates their orientation, and reconstructs the final volume. The main challenge comes from the absence of initial template and a priori knowledge about the orientations. We formulate the estimation as a blind inverse problem, and propose a block-coordinate stochastic approach to solve the associated non-convex optimization problem. The reconstruction is performed jointly in multiple channels. We demonstrate that our method is able to reconstruct volumes with 3D isotropic resolution on simulated data. We also perform isotropic reconstructions from real experimental data of doubly labeled purified human centrioles. Our approach revealed the precise localization of the centriolar protein Cep63 around the centriole microtubule barrel. Overall, our method offers new perspectives for applications in biology that require the isotropic mapping of proteins within macromolecular assemblies.

Flipping of the coordinated triazine moiety in Cu(I)-L2 and the small electronic factor, κel, for direct outer-sphere cross reactions: syntheses, crystal structures and redox behaviour of copper(II)/(I)-L2 complexes (L = 3-(2-pyridyl)-5,6-diphenyl-1,2,4-triazine).

PubMed

Yamada, Atsutoshi; Mabe, Takuya; Yamane, Ryohei; Noda, Kyoko; Wasada, Yuko; Inamo, Masahiko; Ishihara, Koji; Suzuki, Takayoshi; Takagi, Hideo D

2015-08-21

Six-coordinate [Cu(pdt)2(H2O)2](2+) and four-coordinate [Cu(pdt)2](+) complexes were synthesized and the cross redox reactions were studied in acetonitrile (pdt = 3-(2-pyridyl)-5,6-diphenyl-1,2,4-triazine). Single crystal analyses revealed that [Cu(pdt)2(H2O)2](BF4)2 was of pseudo-D2h symmetry with two axial water molecules and two symmetrically coordinated equatorial pdt ligands, while the coordination structure of [Cu(pdt)2]BF4 was a squashed tetrahedron (dihedral angle = 54.87°) with an asymmetric coordination by two pdt ligands: one pdt ligand was coordinated to Cu(i) through pyridine-N and triazine-N2 while another pdt ligand was coordinated through pyridine-N and triazine-N4, and a stacking interaction between the phenyl ring on one pdt ligand and the triazine ring on another pdt ligand caused the squashed structure and non-equivalent Cu-N bond lengths. The cyclic voltammograms for [Cu(pdt)2(H2O)2](2+) and [Cu(pdt)2](+) in acetonitrile were identical to each other and quasi-reversible. The reduction of [Cu(pdt)2(H2O)2](2+) by decamethylferrocene and the oxidation of [Cu(pdt)2](+) by [Co(2,2'-bipyridine)3](3+) in acetonitrile revealed that both cross reactions were sluggish through a gated process (the structural change took place prior to the electron transfer) accompanied by slow direct electron transfer processes. It was found that the triazine ring of the coordinated pdt ligand rotates around the C-C bond between the triazine and pyridine rings with the kinetic parameters k = 51 ± 5 s(-1) (297.8 K), ΔH(‡) = 6.2 ± 1.1 kJ mol(-1) and ΔS(‡) = -192 ± 4 J mol(-1) K(-1). The electron self-exchange process was directly measured using the line-broadening method: kex = (9.9 ± 0.5) × 10(4) kg mol(-1) s(-1) (297.8 K) with ΔH(‡) = 44 ± 7 kJ mol(-1) and ΔS(‡) = 0.2 ± 2.6 J mol(-1) K(-1). By comparing this rate constant with the self-exchange rate constants estimated from the cross reactions using the Marcus cross relation, the non-adiabaticity (electronic) factors, κel, for the direct electron transfer processes between [Cu(pdt)2](+/2+) and non-copper metal (Fe(2+) and Co(3+)) complexes were estimated as ca. 10(-7), indicating that the electronic coupling between the d orbitals of copper and of non-copper metals is very small.

Ellipsoidal analysis of coordination polyhedra

PubMed Central

Cumby, James; Attfield, J. Paul

2017-01-01

The idea of the coordination polyhedron is essential to understanding chemical structure. Simple polyhedra in crystalline compounds are often deformed due to structural complexity or electronic instabilities so distortion analysis methods are useful. Here we demonstrate that analysis of the minimum bounding ellipsoid of a coordination polyhedron provides a general method for studying distortion, yielding parameters that are sensitive to various orders in metal oxide examples. Ellipsoidal analysis leads to discovery of a general switching of polyhedral distortions at symmetry-disallowed transitions in perovskites that may evidence underlying coordination bistability, and reveals a weak off-centre ‘d5 effect' for Fe3+ ions that could be exploited in multiferroics. Separating electronic distortions from intrinsic deformations within the low temperature superstructure of magnetite provides new insights into the charge and trimeron orders. Ellipsoidal analysis can be useful for exploring local structure in many materials such as coordination complexes and frameworks, organometallics and organic molecules. PMID:28146146

Long-Term Variations of the EOP and ICRF2

NASA Technical Reports Server (NTRS)

Zharov, Vladimir; Sazhin, Mikhail; Sementsov, Valerian; Sazhina, Olga

2010-01-01

We analyzed the time series of the coordinates of the ICRF radio sources. We show that part of the radio sources, including the defining sources, shows a significant apparent motion. The stability of the celestial reference frame is provided by a no-net-rotation condition applied to the defining sources. In our case this condition leads to a rotation of the frame axes with time. We calculated the effect of this rotation on the Earth orientation parameters (EOP). In order to improve the stability of the celestial reference frame we suggest a new method for the selection of the defining sources. The method consists of two criteria: the first one we call cosmological and the second one kinematical. It is shown that a subset of the ICRF sources selected according to cosmological criteria provides the most stable reference frame for the next decade.

Crystal structure of tetra-kis-(μ3-2-{[1,1-bis-(hy-droxy-meth-yl)-2-oxidoeth-yl]imino-meth-yl}phenolato)tetra-copper(II) ethanol monosolvate 2.5-hydrate.

PubMed

Wang, Weilun; Ran, Jingwen

2015-05-01

The title compound, [Cu4(C11H13NO4)4]·CH3CH2OH·2.5H2O, is an electronically neutral tetra-nuclear copper(II) complex with a cubane-like Cu4O4 core. The complete molecule has point group symmetry 2. The phenol hy-droxy group and one of the three alcohol hy-droxy groups of each 2-{[tris-(hy-droxy-meth-yl)meth-yl]imino-meth-yl}phenol ligand are depro-ton-ated, while the secondary amine and the other two hy-droxy groups remain unchanged. The Cu(II) atoms in the Cu4O4 core are connected by four μ3-O atoms from the deprotonated alcohol hy-droxy groups. Each of the penta-coordinated Cu(II) ions has an NO4 distorted square-pyramidal environment through coordination to the tridentate Schiff base ligands. The Cu-N/O bond lengths span the range 1.902 (4)-1.955 (4) Å, similar to values reported for related structures. There are O-H⋯O hydrogen-bond inter-actions between the complex molecules and the ethanol and water solvent molecules, leading to the formation of a three-dimensional network. The ethanol solvent molecule is disordered about a twofold rotation axis. One of the two independent water molecules is also located on this twofold rotation axis and shows half-occupancy.

Report of the IAU Working Group on cartographic coordinates and rotational elements: 2009

USGS Publications Warehouse

Archinal, B.A.; A'Hearn, M.F.; Bowell, E.; Conrad, A.; Consolmagno, G.J.; Courtin, R.; Fukushima, T.; Hestroffer, D.; Hilton, J.L.; Krasinsky, G.A.; Neumann, G.; Oberst, J.; Seidelmann, P.K.; Stooke, P.; Tholen, D.J.; Thomas, P.C.; Williams, I.P.

2010-01-01

Every three years the IAU Working Group on Cartographic Coordinates and Rotational Elements revises tables giving the directions of the poles of rotation and the prime meridians of the planets, satellites, minor planets, and comets. This report takes into account the IAU Working Group for Planetary System Nomenclature (WGPSN) and the IAU Committee on Small Body Nomenclature (CSBN) definition of dwarf planets, introduces improved values for the pole and rotation rate of Mercury, returns the rotation rate of Jupiter to a previous value, introduces improved values for the rotation of five satellites of Saturn, and adds the equatorial radius of the Sun for comparison. It also adds or updates size and shape information for the Earth, Mars’ satellites Deimos and Phobos, the four Galilean satellites of Jupiter, and 22 satellites of Saturn. Pole, rotation, and size information has been added for the asteroids (21) Lutetia, (511) Davida, and (2867) Šteins. Pole and rotation information has been added for (2) Pallas and (21) Lutetia. Pole and rotation and mean radius information has been added for (1) Ceres. Pole information has been updated for (4) Vesta. The high precision realization for the pole and rotation rate of the Moon is updated. Alternative orientation models for Mars, Jupiter, and Saturn are noted. The Working Group also reaffirms that once an observable feature at a defined longitude is chosen, a longitude definition origin should not change except under unusual circumstances. It is also noted that alternative coordinate systems may exist for various (e.g. dynamical) purposes, but specific cartographic coordinate system information continues to be recommended for each body. The Working Group elaborates on its purpose, and also announces its plans to occasionally provide limited updates to its recommendations via its website, in order to address community needs for some updates more often than every 3 years. Brief recommendations are also made to the general planetary community regarding the need for controlled products, and improved or consensus rotation models for Mars, Jupiter, and Saturn.

Report of the IAU Working Group on cartographic coordinates and rotational elements: 2009

USGS Publications Warehouse

Archinal, Brent A.; A’Hearn, Michael F.; Bowell, Edward; Conrad, Al; Consolmagno, Guy J.; Courtin, Regis; Fukushima, Toshio; Hestroffer, Daniel; Hilton, James L.; Krasinsky, Georgij A.; Neumann, Gregory; Oberst, Jurgen; Seidelmann, P. Kenneth; Stooke, Philip; Tholen, David J.; Thomas, Peter C.; Williams, Iwan P.

2010-01-01

Every three years the IAU Working Group on Cartographic Coordinates and Rotational Elements revises tables giving the directions of the poles of rotation and the prime meridians of the planets, satellites, minor planets, and comets. This report takes into account the IAU Working Group for Planetary System Nomenclature (WGPSN) and the IAU Committee on Small Body Nomenclature (CSBN) definition of dwarf planets, introduces improved values for the pole and rotation rate of Mercury, returns the rotation rate of Jupiter to a previous value, introduces improved values for the rotation of five satellites of Saturn, and adds the equatorial radius of the Sun for comparison. It also adds or updates size and shape information for the Earth, Mars’ satellites Deimos and Phobos, the four Galilean satellites of Jupiter, and 22 satellites of Saturn. Pole, rotation, and size information has been added for the asteroids (21) Lutetia, (511) Davida, and (2867) Šteins. Pole and rotation information has been added for (2) Pallas and (21) Lutetia. Pole and rotation and mean radius information has been added for (1) Ceres. Pole information has been updated for (4) Vesta. The high precision realization for the pole and rotation rate of the Moon is updated. Alternative orientation models for Mars, Jupiter, and Saturn are noted. The Working Group also reaffirms that once an observable feature at a defined longitude is chosen, a longitude definition origin should not change except under unusual circumstances. It is also noted that alternative coordinate systems may exist for various (e.g. dynamical) purposes, but specific cartographic coordinate system information continues to be recommended for each body. The Working Group elaborates on its purpose, and also announces its plans to occasionally provide limited updates to its recommendations via its website, in order to address community needs for some updates more often than every 3 years. Brief recommendations are also made to the general planetary community regarding the need for controlled products, and improved or consensus rotation models for Mars, Jupiter, and Saturn.

Parallel Computing of Upwelling in a Rotating Stratified Flow

NASA Astrophysics Data System (ADS)

Cui, A.; Street, R. L.

1997-11-01

A code for the three-dimensional, unsteady, incompressible, and turbulent flow has been implemented on the IBM SP2, using message passing. The effects of rotation and variable density are included. A finite volume method is used to discretize the Navier-Stokes equations in general curvilinear coordinates on a non-staggered grid. All the spatial derivatives are approximated using second-order central differences with the exception of the convection terms, which are handled with special upwind-difference schemes. The semi-implicit, second-order accurate, time-advancement scheme employs the Adams-Bashforth method for the explicit terms and Crank-Nicolson for the implicit terms. A multigrid method, with the four-color ZEBRA as smoother, is used to solve the Poisson equation for pressure, while the momentum equations are solved with an approximate factorization technique. The code was successfully validated for a variety test cases. Simulations of a laboratory model of coastal upwelling in a rotating annulus are in progress and will be presented.

Architecture of the nitric-oxide synthase holoenzyme reveals large conformational changes and a calmodulin-driven release of the FMN domain.

PubMed

Yokom, Adam L; Morishima, Yoshihiro; Lau, Miranda; Su, Min; Glukhova, Alisa; Osawa, Yoichi; Southworth, Daniel R

2014-06-13

Nitric-oxide synthase (NOS) is required in mammals to generate NO for regulating blood pressure, synaptic response, and immune defense. NOS is a large homodimer with well characterized reductase and oxygenase domains that coordinate a multistep, interdomain electron transfer mechanism to oxidize l-arginine and generate NO. Ca(2+)-calmodulin (CaM) binds between the reductase and oxygenase domains to activate NO synthesis. Although NOS has long been proposed to adopt distinct conformations that alternate between interflavin and FMN-heme electron transfer steps, structures of the holoenzyme have remained elusive and the CaM-bound arrangement is unknown. Here we have applied single particle electron microscopy (EM) methods to characterize the full-length of the neuronal isoform (nNOS) complex and determine the structural mechanism of CaM activation. We have identified that nNOS adopts an ensemble of open and closed conformational states and that CaM binding induces a dramatic rearrangement of the reductase domain. Our three-dimensional reconstruction of the intact nNOS-CaM complex reveals a closed conformation and a cross-monomer arrangement with the FMN domain rotated away from the NADPH-FAD center, toward the oxygenase dimer. This work captures, for the first time, the reductase-oxygenase structural arrangement and the CaM-dependent release of the FMN domain that coordinates to drive electron transfer across the domains during catalysis. © 2014 by The American Society for Biochemistry and Molecular Biology, Inc.

Counter-rotational cell flows drive morphological and cell fate asymmetries in mammalian hair follicles.

PubMed

Cetera, Maureen; Leybova, Liliya; Joyce, Bradley; Devenport, Danelle

2018-05-01

Organ morphogenesis is a complex process coordinated by cell specification, epithelial-mesenchymal interactions and tissue polarity. A striking example is the pattern of regularly spaced, globally aligned mammalian hair follicles, which emerges through epidermal-dermal signaling and planar polarized morphogenesis. Here, using live-imaging, we discover that developing hair follicles polarize through dramatic cell rearrangements organized in a counter-rotational pattern of cell flows. Upon hair placode induction, Shh signaling specifies a radial pattern of progenitor fates that, together with planar cell polarity, induce counter-rotational rearrangements through myosin and ROCK-dependent polarized neighbour exchanges. Importantly, these cell rearrangements also establish cell fate asymmetry by repositioning radial progenitors along the anterior-posterior axis. These movements concurrently displace associated mesenchymal cells, which then signal asymmetrically to maintain polarized cell fates. Our results demonstrate how spatial patterning and tissue polarity generate an unexpected collective cell behaviour that in turn, establishes both morphological and cell fate asymmetry.

Detecting Molecular Rotational Dynamics Complementing the Low-Frequency Terahertz Vibrations in a Zirconium-Based Metal-Organic Framework

NASA Astrophysics Data System (ADS)

Ryder, Matthew R.; Van de Voorde, Ben; Civalleri, Bartolomeo; Bennett, Thomas D.; Mukhopadhyay, Sanghamitra; Cinque, Gianfelice; Fernandez-Alonso, Felix; De Vos, Dirk; Rudić, Svemir; Tan, Jin-Chong

2017-06-01

We show clear experimental evidence of cooperative terahertz (THz) dynamics observed below 3 THz (˜100 cm-1 ), for a low-symmetry Zr-based metal-organic framework structure, termed MIL-140A [ZrO (O2C-C 6H4-CO2) ]. Utilizing a combination of high-resolution inelastic neutron scattering and synchrotron radiation far-infrared spectroscopy, we measured low-energy vibrations originating from the hindered rotations of organic linkers, whose energy barriers and detailed dynamics have been elucidated via ab initio density functional theory calculations. The complex pore architecture caused by the THz rotations has been characterized. We discovered an array of soft modes with trampolinelike motions, which could potentially be the source of anomalous mechanical phenomena such as negative thermal expansion. Our results demonstrate coordinated shear dynamics (2.47 THz), a mechanism which we have shown to destabilize the framework structure, in the exact crystallographic direction of the minimum shear modulus (Gmin ).

Solid-state polymerisation via [2+2] cycloaddition reaction involving coordination polymers.

PubMed

Medishetty, Raghavender; Park, In-Hyeok; Lee, Shim Sung; Vittal, Jagadese J

2016-03-14

Highly crystalline metal ions containing organic polymers are potentially useful to manipulate the magnetic and optical properties to make advanced multifunctional materials. However, it is challenging to synthesise monocrystalline metal complexes of organic polymers and single-phase hybrid materials made up of both coordination and organic polymers by traditional solution crystallisation. This requires an entirely different approach in the solid-state by thermal or photo polymerisation of the ligands. Among the photochemical methods available, [2+2] cycloaddition reaction has been recently employed to generate cyclobutane based coordination polymers from the metal complexes. Cyclobutane polymers have also been integrated into coordination polymers in this way. Recent advancements in the construction of polymeric chains of cyclobutane rings through photo-dimerisation reaction in the monocrystalline solids containing metal complexes, coordination polymers and metal-organic framework structures are discussed here.

Mueller-matrix of laser-induced autofluorescence of polycrystalline films of dried peritoneal fluid in diagnostics of endometriosis

NASA Astrophysics Data System (ADS)

Ushenko, Yuriy A.; Koval, Galina D.; Ushenko, Alexander G.; Dubolazov, Olexander V.; Ushenko, Vladimir A.; Novakovskaia, Olga Yu.

2016-07-01

This research presents investigation results of the diagnostic efficiency of an azimuthally stable Mueller-matrix method of analysis of laser autofluorescence of polycrystalline films of dried uterine cavity peritoneal fluid. A model of the generalized optical anisotropy of films of dried peritoneal fluid is proposed in order to define the processes of laser autofluorescence. The influence of complex mechanisms of both phase (linear and circular birefringence) and amplitude (linear and circular dichroism) anisotropies is taken into consideration. The interconnections between the azimuthally stable Mueller-matrix elements characterizing laser autofluorescence and different mechanisms of optical anisotropy are determined. The statistical analysis of coordinate distributions of such Mueller-matrix rotation invariants is proposed. Thereupon the quantitative criteria (statistic moments of the first to the fourth order) of differentiation of polycrystalline films of dried peritoneal fluid, group 1 (healthy donors) and group 2 (uterus endometriosis patients), are determined.

Gait in patients with pregnancy-related pain in the pelvis: an emphasis on the coordination of transverse pelvic and thoracic rotations.

PubMed

Wu, Wenhua; Meijer, Onno G; Jutte, Paul C; Uegaki, Kimi; Lamoth, Claudine J C; Sander de Wolf, G; van Dieën, Jaap H; Wuisman, Paul I J M; Kwakkel, Gert; de Vries, Johanna I P; Beek, Peter J

2002-01-01

To quantify gait impairments in women with pregnancy-related pain in the pelvis which persisted post-partum.Design. Nine patients and nine healthy subjects were studied during treadmill walking at different velocities. Walking problems in patients with pregnancy-related pain in the pelvis have been known to exist for a long time. To date, no quantitative gait studies have been conducted in this population. Maximum attainable walking velocity was determined, amplitudes of pelvic and thoracic rotations were calculated, and spectral analysis was used to assess the harmonicity of these rotations. Coordination between pelvic and thoracic rotations was characterized as mean relative Fourier phase and weighted coherence. Maximum attainable walking velocity was highly variable between patients, but on average significantly lower than in healthy controls. Moreover, patients had a significantly lower mean relative Fourier phase (again, highly variable) and higher weighted coherence. The other parameters did not differ significantly between groups. Coordination between pelvic and thoracic rotations in the transverse plane was affected in patients with pregnancy-related pain in the pelvis. Individual patients may apply different strategies during walking to cope with the underlying problems. Pregnancy-related pain in the pelvis is poorly understood. Patients with this condition are known to have problems with locomotion. The present study reveals that gait coordination is altered. Theoretically, this underlines the importance of analysing coordination in pathological movement. Clinically, better understanding the gait problems of women with pregnancy-related pain in the pelvis may contribute to more appropriate treatments.

Transient simulation of hydropower station with consideration of three-dimensional unsteady flow in turbine

NASA Astrophysics Data System (ADS)

Huang, W. D.; Fan, H. G.; Chen, N. X.

2012-11-01

To study the interaction between the transient flow in pipe and the unsteady turbulent flow in turbine, a coupled model of the transient flow in the pipe and three-dimensional unsteady flow in the turbine is developed based on the method of characteristics and the fluid governing equation in the accelerated rotational relative coordinate. The load-rejection process under the closing of guide vanes of the hydraulic power plant is simulated by the coupled method, the traditional transient simulation method and traditional three-dimensional unsteady flow calculation method respectively and the results are compared. The pressure, unit flux and rotation speed calculated by three methods show a similar change trend. However, because the elastic water hammer in the pipe and the pressure fluctuation in the turbine have been considered in the coupled method, the increase of pressure at spiral inlet is higher and the pressure fluctuation in turbine is stronger.

Numerical calculation of the internal flow field in a centrifugal compressor impeller

NASA Technical Reports Server (NTRS)

Walitt, L.; Harp, J. L., Jr.; Liu, C. Y.

1975-01-01

An iterative numerical method has been developed for the calculation of steady, three-dimensional, viscous, compressible flow fields in centrifugal compressor impellers. The computer code, which embodies the method, solves the steady three dimensional, compressible Navier-Stokes equations in rotating, curvilinear coordinates. The solution takes place on blade-to-blade surfaces of revolution which move from the hub to the shroud during each iteration.

The Effects of Adding Coordinate Axes To a Mental Rotations Task in Measuring Spatial Visualization Ability in Introductory Undergraduate Technical Graphics Courses.

ERIC Educational Resources Information Center

Branoff, Ted

1998-01-01

Reports on a study to determine whether the presence of coordinate axes in a test of spatial-visualization ability affects scores and response times on a mental-rotations task for students enrolled in undergraduate introductory graphic communications classes. Based on Pavios's dual-coding theory. Contains 36 references. (DDR)

Vibration-rotation-tunneling dynamics in small water clusters

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

Pugliano, Nick

The goal of this work is to characterize the intermolecular vibrations of small water clusters. Using tunable far infrared laser absorption spectroscopy, large amplitude vibration-rotation-tunneling (VRT) dynamics in vibrationally excited states of the water dimer and the water trimer are investigated. This study begins with the measurement of 12 VRT subbands, consisting of approximately 230 transitions, which are assigned to an 82.6 cm -1 intermolecular vibration of the water dimer-d 4. Each of the VRT subbands originate from K a''=0 and terminate in either K a'=0 or 1. These data provide a complete characterization of the tunneling dynamics in themore » vibrationally excited state as well as definitive symmetry labels for all VRT energy levels. Furthermore, an accurate value for the A' rotational constant is found to agree well with its corresponding ground state value. All other excited state rotational constants are fitted, and discussed in terms of the corresponding ground state constants. In this vibration, the quantum tunneling motions are determined to exhibit large dependencies with both the K a' quantum number and the vibrational coordinate, as is evidenced by the measured tunneling splittings. The generalized internal-axis-method treatment which has been developed to model the tunneling dynamics, is considered for the qualitative description of each tunneling pathway, however, the variation of tunneling splittings with vibrational excitation indicate that the high barrier approximation does not appear to be applicable for this vibrational coordinate. The data are consistent with a motion possessing a' symmetry, and the vibration is assigned as the v 12 acceptor bending coordinate. This assignment is in agreement with the vibrational symmetry, the resultsof high level ab initio calculations, and preliminary data assigned to the analogous vibration in the D 2O-DOH isotopomer.« less

Crystal structure of catena-poly[[[tetra­aqua­zinc(II)]-μ-1,4-bis­[4-(1H-imidazol-1-yl)benzo­yl]piperazine] dinitrate monohydrate

PubMed Central

Hou, Chen; Gan, Hong-Mei; Liu, Jia-Cheng

2015-01-01

In the title polymeric complex, {[Zn(C24H22N6O2)(H2O)4](NO3)2·2H2O}n, the ZnII cation, located about a twofold rotation axis, is coordinated by two imidazole groups and four water mol­ecules in a distorted N2O4 octa­hedral geometry; among the four coordinate water mol­ecules, two are located on the same twofold rotation axis. The 1,4-bis­[4-(1H-imidazol-1-yl)benzo­yl]piperazine] ligand is centro-symmetric, with the centroid of the piperazine ring located on an inversion center, and bridges the ZnII cations, forming polymeric chains propagating along [201]. In the crystal, O—H⋯O and weak C—H⋯O hydrogen bonds link the polymeric chains, nitrate anions and solvent water mol­ecules into a three-dimensional supra­molecular architecture. A short O⋯O contact of 2.823 (13) Å is observed between neighboring nitrate anions. PMID:25995894

SU-E-P-45: An Analytical Formula for Deriving Mechanical Iso-Center of Rotational Gantry Treatment Unit Rotational Gantry Treatment Unit

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

Ding, X; Bues, M

2015-06-15

Purpose: To present an analytical formula for deriving mechanical isocenter (MIC) of a rotational gantry treatment unit. The input data to the formula is obtained by a custom-made device. The formula has been implemented and used in an operational proton therapy facility since 2005. Methods: The custom made device consisted of 3 mutually perpendicular dial indicators and 5 clinometers, to obtain displacement data and gantry angle data simultaneously. During measurement, a steel sphere was affixed to the patient couch, and the device was attached to the snout rotating with the gantry. The displacement data and angle data were obtained simultaneouslymore » at angular increments of less than 1 degree. The analytical formula took the displacement and angle as input and derived the positions of dial indicator tips (DIT) position in room-fixed coordinate system. The formula derivation presupposes trigonometry and 3-dimentional coordinate transformations. Due to the symmetry properties of the defining equations, the DIT position can be solved for analytically without using mathematical approximations. We define the mean of all points in the DIT trajectory as the MIC. The formula was implemented in computer code, which has been employed during acceptance test, commissioning, as well as routine QA practice in an operational proton facility since 2005. Results: It took one minute for the custom-made device to acquire the measurement data for a full gantry rotation. The DIT trajectory and MIS are instantaneously available after the measurement. The MIC Result agrees well with vendor’s Result, which came from a different measurement setup, as well as different data analysis algorithm. Conclusion: An analytical formula for deriving mechanical isocenter was developed and validated. The formula is considered to be absolutely accurate mathematically. Be analyzing measured data of radial displacements as function of gantry angle, the formula calculates the MI position in room coordinate.« less

Three-Dimensional ISAR Imaging Method for High-Speed Targets in Short-Range Using Impulse Radar Based on SIMO Array.

PubMed

Zhou, Xinpeng; Wei, Guohua; Wu, Siliang; Wang, Dawei

2016-03-11

This paper proposes a three-dimensional inverse synthetic aperture radar (ISAR) imaging method for high-speed targets in short-range using an impulse radar. According to the requirements for high-speed target measurement in short-range, this paper establishes the single-input multiple-output (SIMO) antenna array, and further proposes a missile motion parameter estimation method based on impulse radar. By analyzing the motion geometry relationship of the warhead scattering center after translational compensation, this paper derives the receiving antenna position and the time delay after translational compensation, and thus overcomes the shortcomings of conventional translational compensation methods. By analyzing the motion characteristics of the missile, this paper estimates the missile's rotation angle and the rotation matrix by establishing a new coordinate system. Simulation results validate the performance of the proposed algorithm.

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

Study on the Application of the Combination of TMD Simulation and Umbrella Sampling in PMF Calculation for Molecular Conformational Transitions

PubMed Central

Wang, Qing; Xue, Tuo; Song, Chunnian; Wang, Yan; Chen, Guangju

2016-01-01

Free energy calculations of the potential of mean force (PMF) based on the combination of targeted molecular dynamics (TMD) simulations and umbrella samplings as a function of physical coordinates have been applied to explore the detailed pathways and the corresponding free energy profiles for the conformational transition processes of the butane molecule and the 35-residue villin headpiece subdomain (HP35). The accurate PMF profiles for describing the dihedral rotation of butane under both coordinates of dihedral rotation and root mean square deviation (RMSD) variation were obtained based on the different umbrella samplings from the same TMD simulations. The initial structures for the umbrella samplings can be conveniently selected from the TMD trajectories. For the application of this computational method in the unfolding process of the HP35 protein, the PMF calculation along with the coordinate of the radius of gyration (Rg) presents the gradual increase of free energies by about 1 kcal/mol with the energy fluctuations. The feature of conformational transition for the unfolding process of the HP35 protein shows that the spherical structure extends and the middle α-helix unfolds firstly, followed by the unfolding of other α-helices. The computational method for the PMF calculations based on the combination of TMD simulations and umbrella samplings provided a valuable strategy in investigating detailed conformational transition pathways for other allosteric processes. PMID:27171075

Facial and meridional isomers of holmium-nitrate N-tert-butylacetamide complexes

NASA Astrophysics Data System (ADS)

Chang, Ye-Di; Xue, Jun-Hui; Kang, Xiao-Yan; Yang, Li-Min; Li, Wei-Hong; Xu, Yi-Zhuang; Zhao, Guo-Zhong; Zhang, Gao-Hui; Liu, Ke-Xin; Chen, Jia-Er; Wu, Jin-Guang

2018-06-01

Two Ho(C6H13NO)3(NO3)3 complexes formed by holmium nitrate and N-tert-butylacetamide (NtBA) (Ho-NtBA(I) in a Cc space group, and Ho-NtBA(II) in a P21/c space group) are reported here to investigate the coordination of lanthanide ions with amide groups. Using X-ray single crystal diffraction, FTIR, Raman, FIR and THz methods the structures of the two complexes were identified, in which Ho3+ is 9-coordinated to three carbonyl oxygen atoms provided by three NtBA ligands and three bidentate nitrate ions to form the "facial" and "meridional" isomers. Their FTIR and Raman spectra indicate the formation of two holmium complexes, the variations of NtBA after holmium coordination and the spectra are similar for the isomers in some extent. Their FIR and THz spectroscopic results show the coordination of holmium ions and THz maybe more sensitive to isomers. The results demonstrate the coordination behaviors of holmium ions and NtBA ligand.

On geodesics of the rotation group SO(3)

NASA Astrophysics Data System (ADS)

Novelia, Alyssa; O'Reilly, Oliver M.

2015-11-01

Geodesics on SO(3) are characterized by constant angular velocity motions and as great circles on a three-sphere. The former interpretation is widely used in optometry and the latter features in the interpolation of rotations in computer graphics. The simplicity of these two disparate interpretations belies the complexity of the corresponding rotations. Using a quaternion representation for a rotation, we present a simple proof of the equivalence of the aforementioned characterizations and a straightforward method to establish features of the corresponding rotations.

Role of coordination geometry in dictating the barrier to hydride migration in d6 square-pyramidal iridium and rhodium pincer complexes.

PubMed

Findlater, Michael; Cartwright-Sykes, Alison; White, Peter S; Schauer, Cynthia K; Brookhart, Maurice

2011-08-10

Syntheses of the olefin hydride complexes [(POCOP)M(H)(olefin)][BAr(f)(4)] (6a-M, M = Ir or Rh, olefin = C(2)H(4); 6b-M, M = Ir or Rh, olefin = C(3)H(6); POCOP = 2,6-bis(di-tert-butylphosphinito)benzene; BAr(f) = tetrakis(3,5-trifluoromethylphenyl)borate) are reported. A single-crystal X-ray structure determination of 6b-Ir shows a square-pyramidal coordination geometry for Ir, with the hydride ligand occupying the apical position. Dynamic NMR techniques were used to characterize these complexes. The rates of site exchange between the hydride and the olefinic hydrogens yielded ΔG(++) = 15.6 (6a-Ir), 16.8 (6b-Ir), 12.0 (6a-Rh), and 13.7 (6b-Rh) kcal/mol. The NMR exchange data also established that hydride migration in the propylene complexes yields exclusively the primary alkyl intermediate arising from 1,2-insertion. Unexpectedly, no averaging of the top and bottom faces of the square-pyramidal complexes is observed in the NMR spectra at high temperatures, indicating that the barrier for facial equilibration is >20 kcal/mol for both the Ir and Rh complexes. A DFT computational study was used to characterize the free energy surface for the hydride migration reactions. The classical terminal hydride complexes, [M(POCOP)(olefin)H](+), are calculated to be the global minima for both Rh and Ir, in accord with experimental results. In both the Rh ethylene and propylene complexes, the transition state for hydride migration (TS1) to form the agostic species is higher on the energy surface than the transition state for in-place rotation of the coordinated C-H bond (TS2), while for Ir, TS2 is the high point on the energy surface. Therefore, only for the case of the Rh complexes is the NMR exchange rate a direct measure of the hydride migration barrier. The trends in the experimental barriers as a function of M and olefin are in good agreement with the trends in the calculated exchange barriers. The calculated barriers for the hydride migration reaction in the Rh complexes are ∼2 kcal/mol higher than for the Ir complexes, despite the fact that the energy difference between the olefin hydride ground state and the agostic alkyl structure is ∼4 kcal/mol larger for Ir than for Rh. This feature, together with the high barrier for interchange of the top and bottom faces of the complexes, is proposed to arise from the unique coordination geometry of the agostic complexes and the strong preference for a cis-divacant octahedral geometry in four-coordinate intermediates. © 2011 American Chemical Society

Rotations with Rodrigues' Vector

ERIC Educational Resources Information Center

Pina, E.

2011-01-01

The rotational dynamics was studied from the point of view of Rodrigues' vector. This vector is defined here by its connection with other forms of parametrization of the rotation matrix. The rotation matrix was expressed in terms of this vector. The angular velocity was computed using the components of Rodrigues' vector as coordinates. It appears…

Aquabis[1-hydroxy-2-(imidazol-3-ium-1-yl)-1,1′-ethylidenediphophonato-κ2 O,O′]zinc(II) dihydrate

PubMed Central

Freire, Eleonora; Vega, Daniel R.

2009-01-01

In the title complex, [Zn(C5H9NO7P2)2(H2O)]·2H2O, the zinc atom is coordinated by two zoledronate anions [zoledronate = (2-(1-imidazole)-1-hydr­oxy-1,1′-ethyl­idenediphophonate)] and one water mol­ecule. The coordination number is 5. There is one half-mol­ecule in the asymmetric unit, the zinc atom being located on a twofold rotation axis passing through the metal centre and the coordinating water O atom. The anion exists as a zwitterion with an overall charge of −1; the protonated nitro­gen in the ring has a positive charge and the two phospho­nates groups each have a single negative charge. Inter­molecular O—H⋯O hydrogen bonds link the mol­ecules. An N—H⋯O inter­action is also present. PMID:21578165

Trichlorido[(meth­yl{2-[meth­yl(2-pyridyl­meth­yl)amino]eth­yl}amino)acetonitrile]iron(III) methanol hemisolvate

PubMed Central

Nielsen, Anne; McKenzie, Christine J.; Bond, Andrew D.

2009-01-01

The title compound, [FeCl3(C12H18N4)]·0.5CH3OH, contains an FeIII ion in a distorted octa­hedral coordination environment. The neutral N,N′,N′′-tridentate ligand adopts a fac coordination mode, and chloride ligands lie trans to each of the three coordinated N atoms. In the crystal, the complexes form columns extending parallel to the approximate local threefold axes of the FeN3Cl3 octa­hedra, and the columns are arranged so that the uncoordinated nitrile groups align in an anti­parallel manner and the pyridyl rings form offset face-to-face arrangements [inter­planar separations = 2.95 (1) and 3.11 (1) Å; centroid–centroid distances = 5.31 (1) and 4.92 (1) Å]. The methanol solvent mol­ecule is disordered about a twofold rotation axis. PMID:21578169

Methods and means of Fourier-Stokes polarimetry and the spatial frequency filtering of phase anisotropy manifestations

NASA Astrophysics Data System (ADS)

Novakovskaya, O. Yu.; Ushenko, A. G.; Dubolazov, A. V.; Ushenko, V. A.; Ushenko, Yu. A.; Sakhnovskiy, M. Yu.; Soltys, I. V.; Zhytaryuk, V. H.; Olar, O. V.; Sidor, M.; Gorsky, M. P.

2016-12-01

The theoretical background of azimuthally stable method of Jones-matrix mapping of histological sections of biopsy of myocardium tissue on the basis of spatial frequency selection of the mechanisms of linear and circular birefringence is presented. The diagnostic application of a new correlation parameter - complex degree of mutual anisotropy - is analytically substantiated. The method of measuring coordinate distributions of complex degree of mutual anisotropy with further spatial filtration of their high- and low-frequency components is developed. The interconnections of such distributions with parameters of linear and circular birefringence of myocardium tissue histological sections are found. The comparative results of measuring the coordinate distributions of complex degree of mutual anisotropy formed by fibrillar networks of myosin fibrils of myocardium tissue of different necrotic states - dead due to coronary heart disease and acute coronary insufficiency are shown. The values and ranges of change of the statistical (moments of the 1st - 4th order) parameters of complex degree of mutual anisotropy coordinate distributions are studied. The objective criteria of differentiation of cause of death are determined.

Composite system in rotationally invariant noncommutative phase space

NASA Astrophysics Data System (ADS)

Gnatenko, Kh. P.; Tkachuk, V. M.

2018-03-01

Composite system is studied in noncommutative phase space with preserved rotational symmetry. We find conditions on the parameters of noncommutativity on which commutation relations for coordinates and momenta of the center-of-mass of composite system reproduce noncommutative algebra for coordinates and momenta of individual particles. Also, on these conditions, the coordinates and the momenta of the center-of-mass satisfy noncommutative algebra with effective parameters of noncommutativity which depend on the total mass of the system and do not depend on its composition. Besides, it is shown that on these conditions the coordinates in noncommutative space do not depend on mass and can be considered as kinematic variables, the momenta are proportional to mass as it has to be. A two-particle system with Coulomb interaction is studied and the corrections to the energy levels of the system are found in rotationally invariant noncommutative phase space. On the basis of this result the effect of noncommutativity on the spectrum of exotic atoms is analyzed.

A Viral Packaging Motor Varies Its DNA Rotation and Step Size to Preserve Subunit Coordination as the Capsid Fills

PubMed Central

Tafoya, Sara; Aathavan, K.; Schnitzbauer, Joerg; Grimes, Shelley; Jardine, Paul J.; Bustamante, Carlos

2014-01-01

SUMMARY Multimeric, ring-shaped molecular motors rely on the coordinated action of their subunits to perform crucial biological functions. During these tasks, motors often change their operation in response to regulatory signals. Here, we investigate a viral packaging machine as it fills the capsid with DNA and encounters increasing internal pressure. We find that the motor rotates the DNA during packaging and that the rotation per basepair increases with filling. This change accompanies a reduction in the motor’s step size. We propose that these adjustments preserve motor coordination by allowing one subunit to make periodic, specific, and regulatory contacts with the DNA. At high filling, we also observe the down-regulation of the ATP-binding rate and the emergence of long-lived pauses, suggesting a throttling-down mechanism employed by the motor near the completion of packaging. This study illustrates how a biological motor adjusts its operation in response to changing conditions, while remaining highly coordinated. PMID:24766813

SU-E-T-570: New Quality Assurance Method Using Motion Tracking for 6D Robotic Couches

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

Cheon, W; Cho, J; Ahn, S

Purpose: To accommodate geometrically accurate patient positioning, a robotic couch that is capable of 6-degrees of freedom has been introduced. However, conventional couch QA methods are not sufficient to enable the necessary accuracy of tests. Therefore, we have developed a camera based motion detection and geometry calibration system for couch QA. Methods: Employing a Visual-Tracking System (VTS, BonitaB10, Vicon, UK) which tracks infrared reflective(IR) markers, camera calibration was conducted using a 5.7 × 5.7 × 5.7 cm{sup 3} cube attached with IR markers at each corner. After positioning a robotic-couch at the origin with the cube on the table top,more » 3D coordinates of the cube’s eight corners were acquired by VTS in the VTS coordinate system. Next, positions in reference coordinates (roomcoordinates) were assigned using the known relation between each point. Finally, camera calibration was completed by finding a transformation matrix between VTS and reference coordinate systems and by applying a pseudo inverse matrix method. After the calibration, the accuracy of linear and rotational motions as well as couch sagging could be measured by analyzing the continuously acquired data of the cube while the couch moves to a designated position. Accuracy of the developed software was verified through comparison with measurement data when using a Laser tracker (FARO, Lake Mary, USA) for a robotic-couch installed for proton therapy. Results: VTS system could track couch motion accurately and measured position in room-coordinates. The VTS measurements and Laser tracker data agreed within 1% of difference for linear and rotational motions. Also because the program analyzes motion in 3-Dimension, it can compute couch sagging. Conclusion: Developed QA system provides submillimeter/ degree accuracy which fulfills the high-end couch QA. This work was supported by the National Research Foundation of Korea funded by Ministry of Science, ICT & Future Planning. (2013M2A2A7043507 and 2012M3A9B6055201)« less

Moments of Inertia of Disks and Spheres without Integration

ERIC Educational Resources Information Center

Hong, Seok-Cheol; Hong, Seok-In

2013-01-01

Calculation of moments of inertia is often challenging for introductory-level physics students due to the use of integration, especially in non-Cartesian coordinates. Methods that do not employ calculus have been described for finding the rotational inertia of thin rods and other simple bodies. In this paper we use the parallel axis theorem and…

Transition Manifolds of Complex Metastable Systems: Theory and Data-Driven Computation of Effective Dynamics.

PubMed

Bittracher, Andreas; Koltai, Péter; Klus, Stefan; Banisch, Ralf; Dellnitz, Michael; Schütte, Christof

2018-01-01

We consider complex dynamical systems showing metastable behavior, but no local separation of fast and slow time scales. The article raises the question of whether such systems exhibit a low-dimensional manifold supporting its effective dynamics. For answering this question, we aim at finding nonlinear coordinates, called reaction coordinates, such that the projection of the dynamics onto these coordinates preserves the dominant time scales of the dynamics. We show that, based on a specific reducibility property, the existence of good low-dimensional reaction coordinates preserving the dominant time scales is guaranteed. Based on this theoretical framework, we develop and test a novel numerical approach for computing good reaction coordinates. The proposed algorithmic approach is fully local and thus not prone to the curse of dimension with respect to the state space of the dynamics. Hence, it is a promising method for data-based model reduction of complex dynamical systems such as molecular dynamics.

Transition Manifolds of Complex Metastable Systems

NASA Astrophysics Data System (ADS)

Bittracher, Andreas; Koltai, Péter; Klus, Stefan; Banisch, Ralf; Dellnitz, Michael; Schütte, Christof

2018-04-01

We consider complex dynamical systems showing metastable behavior, but no local separation of fast and slow time scales. The article raises the question of whether such systems exhibit a low-dimensional manifold supporting its effective dynamics. For answering this question, we aim at finding nonlinear coordinates, called reaction coordinates, such that the projection of the dynamics onto these coordinates preserves the dominant time scales of the dynamics. We show that, based on a specific reducibility property, the existence of good low-dimensional reaction coordinates preserving the dominant time scales is guaranteed. Based on this theoretical framework, we develop and test a novel numerical approach for computing good reaction coordinates. The proposed algorithmic approach is fully local and thus not prone to the curse of dimension with respect to the state space of the dynamics. Hence, it is a promising method for data-based model reduction of complex dynamical systems such as molecular dynamics.

New approach to isometric transformations in oblique local coordinate systems of reference

NASA Astrophysics Data System (ADS)

Stępień, Grzegorz; Zalas, Ewa; Ziębka, Tomasz

2017-12-01

The research article describes a method of isometric transformation and determining an exterior orientation of a measurement instrument. The method is based on a designation of a "virtual" translation of two relative oblique orthogonal systems to a common, known in the both systems, point. The relative angle orientation of the systems does not change as each of the systems is moved along its axis. The next step is the designation of the three rotation angles (e.g. Tait-Bryan or Euler angles), transformation of the system convoluted at the calculated angles and moving the system to the initial position where the primary coordinate system was. This way eliminates movements of the systems from the calculations and makes it possible to calculate angles of mutual rotation angles of two orthogonal systems primarily involved in the movement. The research article covers laboratory calculations for simulated data. The accuracy of the results is 10-6 m (10-3 regarding the accuracy of the input data). This confi rmed the correctness of the assumed calculation method. In the following step the method was verifi ed under fi eld conditions, where the accuracy of the method raised to 0.003 m. The proposed method enabled to make the measurements with the oblique and uncentered instrument, e.g. total station instrument set over an unknown point. This is the reason why the method was named by the authors as Total Free Station - TFS. The method may be also used for isometric transformations for photogrammetric purposes.

Why three-body physics does not solve the proton-radius puzzle.

PubMed

Karr, Jean-Philippe; Hilico, Laurent

2012-09-07

The possible involvement of weakly bound three-body systems in the muonic hydrogen spectroscopy experiment, which could resolve the current discrepancy between determinations of the proton radius, is investigated. Using variational calculations with complex coordinate rotation, we show that in the pμe ion, which was recently proposed as a possible candidate, the pμ core fails to bind the outer electron tightly enough to explain the discrepancy. It is also shown that the ppμ molecular ion cannot play any role in the observed line.

Surfing on Protein Waves: Proteophoresis as a Mechanism for Bacterial Genome Partitioning

NASA Astrophysics Data System (ADS)

Walter, J.-C.; Dorignac, J.; Lorman, V.; Rech, J.; Bouet, J.-Y.; Nollmann, M.; Palmeri, J.; Parmeggiani, A.; Geniet, F.

2017-07-01

Efficient bacterial chromosome segregation typically requires the coordinated action of a three-component machinery, fueled by adenosine triphosphate, called the partition complex. We present a phenomenological model accounting for the dynamic activity of this system that is also relevant for the physics of catalytic particles in active environments. The model is obtained by coupling simple linear reaction-diffusion equations with a proteophoresis, or "volumetric" chemophoresis, force field that arises from protein-protein interactions and provides a physically viable mechanism for complex translocation. This minimal description captures most known experimental observations: dynamic oscillations of complex components, complex separation, and subsequent symmetrical positioning. The predictions of our model are in phenomenological agreement with and provide substantial insight into recent experiments. From a nonlinear physics view point, this system explores the active separation of matter at micrometric scales with a dynamical instability between static positioning and traveling wave regimes triggered by the dynamical spontaneous breaking of rotational symmetry.

Isotropic stochastic rotation dynamics

NASA Astrophysics Data System (ADS)

Mühlbauer, Sebastian; Strobl, Severin; Pöschel, Thorsten

2017-12-01

Stochastic rotation dynamics (SRD) is a widely used method for the mesoscopic modeling of complex fluids, such as colloidal suspensions or multiphase flows. In this method, however, the underlying Cartesian grid defining the coarse-grained interaction volumes induces anisotropy. We propose an isotropic, lattice-free variant of stochastic rotation dynamics, termed iSRD. Instead of Cartesian grid cells, we employ randomly distributed spherical interaction volumes. This eliminates the requirement of a grid shift, which is essential in standard SRD to maintain Galilean invariance. We derive analytical expressions for the viscosity and the diffusion coefficient in relation to the model parameters, which show excellent agreement with the results obtained in iSRD simulations. The proposed algorithm is particularly suitable to model systems bound by walls of complex shape, where the domain cannot be meshed uniformly. The presented approach is not limited to SRD but is applicable to any other mesoscopic method, where particles interact within certain coarse-grained volumes.

Identification of complex flows in Taylor-Couette counter-rotating cavities

NASA Technical Reports Server (NTRS)

Czarny, O.; Serre, E.; Bontoux, P.; Lueptow, R. M.

2001-01-01

The transition in confined rotating flows is a topical problem with many industrial and fundamental applications. The purpose of this study is to investigate the Taylor-Couette flow in a finite-length cavity with counter-rotating walls, for two aspect ratios L=5 or L=6. Two complex regimes of wavy vortex and spirals are emphasized for the first time via direct numerical simulation, by using a three-dimensional spectral method. The spatio-temporal behavior of the solutions is analyzed and compared to the few data actually available. c2001 Academie des sciences/Editions scientifiques et medicales Elsevier SAS.

Structures, physicochemical and cytoprotective properties of new oxidovanadium(IV) complexes -[VO(mIDA)(dmbipy)]·1.5H2O and [VO(IDA)(dmbipy)]·2H2O

NASA Astrophysics Data System (ADS)

Drzeżdżon, Joanna; Jacewicz, Dagmara; Wyrzykowski, Dariusz; Inkielewicz-Stępniak, Iwona; Sikorski, Artur; Tesmar, Aleksandra; Chmurzyński, Lech

2017-09-01

New oxidovanadium(IV) complexes with a modification of the ligand in the VO2+ coordination sphere were synthesized. [VO(mIDA)(dmbipy)]•1.5H2O and [VO(IDA)(dmbipy)]•2H2O were obtained as dark green crystals and grey-green powder, respectively (mIDA = N-methyliminodiacetic anion, IDA = iminodiacetic anion, dmbipy = 4,4‧-dimethoxy-2,2‧-dipyridyl). The crystal structure of [VO(mIDA)(dmbipy)]·1.5H2O has been determined by the X-ray diffraction method. The studies of structure of [VO(mIDA)(dmbipy)]•1.5H2O have shown that this compound occurs in the crystal as two rotational conformers. Furthermore, the stability constants of [VO(mIDA)(dmbipy)]•1.5H2O and [VO(IDA)(dmbipy)]•2H2O complexes in aqueous solutions were studied by using the potentiometric titration method and, consequently, determined using the Hyperquad2008 program. Moreover, the title complexes were investigated as antioxidant substances. The impact of the structure modification in the VO2+ complexes on the radical scavenging activity has been studied. The ability to scavenge the superoxide radical by two complexes - [VO(mIDA)(dmbipy)]·1.5H2O and [VO(IDA)(dmbipy)]·2H2O was studied by cyclic voltammetry (CV) and nitrobluetetrazolium (NBT) methods. The title complexes were also examined by the spectrophotometric method as scavengers of neutral organic radical - 1,1-diphenyl-2-picrylhydrazyl (DPPH•) and radical cation - 2,2'-azinobis-(3-ethylbenzothiazoline)-6-sulfonic acid (ABTS•+). Furthermore, the biological properties of two oxidovanadium(IV) complexes were investigated in relation to its cytoprotective properties by the MTT and LDH tests based on the hippocampal HT22 neuronal cell line during the oxidative damage induced by hydrogen peroxide. Finally, the results presented in this paper have shown that the both new oxidovanadium(IV) complexes with the 4,4‧-dimethoxy-2,2‧-dipyridyl ligand can be treated as the cytoprotective substances.

Small amplitude, transverse vibrations of circular plates with an eccentric rectangular perforation elastically restrained against rotation and translation on both edges

NASA Astrophysics Data System (ADS)

Laura, P. A. A.; Avalos, D. R.

2008-05-01

The Rayleigh-Ritz variational method is applied to the determination of the first four frequency coefficients for small amplitude, transverse vibrations of circular plates with an eccentric, rectangular perforation that is elastically restrained against rotation and translation on both edges. Coordinate functions are used which identically satisfy the boundary conditions at the outer circular edge, while the restraining boundary conditions at the inner edge of the cutout are dealt with directly through the energetic terms in the functional expressions. The procedure seems to show very good numerical stability and convergence properties. As an added bonus, the method allows for increased flexibility in dealing with boundary conditions at the edge of the cutout.

Complex coronary lesions and rotational atherectomy: one hospital’s experience*

PubMed Central

Jiang, Jun; Sun, Yong; Xiang, Mei-xiang; Dong, Liang; Liu, Xian-bao; Hu, Xin-yang; Feng, Yan; Wang, Jian-an

2012-01-01

Objective: To evaluate the safety and effectiveness of rotational atherectomy followed by drug eluting stent (DES) implantation in patients with complex coronary lesions. Methods: From August 2006 to August 2012, 253 consecutive patients with 289 lesions and who underwent rotational atherectomy in our center were enrolled in this study. Results: The overall procedure success rate was 98% with the cost of two (0.8%) coronary perforations, three (1.2%) dissections, five (2.0%) slow flows or no flows, three (1.2%) peri-procedure myocardial infarctions, and two (0.8%) in hospital deaths. During follow-up (mean three years), one (0.4%) patient died, two (0.8%) patients had acute myocardial infarction, 14 (5.5%) had restenosis, and target lesion revascularization occurred in eight patients (3.2%). Conclusions: Rotational atherectomy followed by DES implantation is a safe and effective technique for patients with complex coronary lesions, especially calcified and non-dilatable lesions. PMID:22843185

Direct estimation of tidally induced Earth rotation variations observed by VLBI

NASA Astrophysics Data System (ADS)

Englich, S.; Heinkelmann, R.; BOHM, J.; Schuh, H.

2009-09-01

The subject of our study is the investigation of periodical variations induced by solid Earth tides and ocean tides in Earth rotation parameters (ERP: polar motion, UT1)observed by VLBI. There are two strategies to determine the amplitudes and phases of Earth rotation variations from observations of space geodetic techniques. The common way is to derive time series of Earth rotation parameters first and to estimate amplitudes and phases in a second step. Results obtained by this means were shown in previous studies for zonal tidal variations (Englich et al.; 2008a) and variations caused by ocean tides (Englich et al.; 2008b). The alternative method is to estimate the tidal parameters directly within the VLBI data analysis procedure together with other parameters such as station coordinates, tropospheric delays, clocks etc. The purpose of this work was the application of this direct method to a combined VLBI data analysis using the software packages OCCAM (Version 6.1, Gauss-Markov-Model) and DOGSCS (Gerstl et al.; 2001). The theoretical basis and the preparatory steps for the implementation of this approach are presented here.

Comparison of radiated noise from shrouded and unshrouded propellers

NASA Technical Reports Server (NTRS)

Eversman, Walter

1992-01-01

The ducted propeller in a free field is modeled using the finite element method. The generation, propagation, and radiation of sound from a ducted fan is described by the convened wave equation with volumetric body forces. Body forces are used to introduce the blade loading for rotating blades and stationary exit guide vanes. For an axisymmetric nacelle or shroud, the problem is formulated in cylindrical coordinates. For a specified angular harmonic, the angular coordinate is eliminated, resulting in a two-dimensional representation. A finite element discretization based on nine-node quadratic isoparametric elements is used.

Null test fourier domain alignment technique for phase-shifting point diffraction interferometer

DOEpatents

Naulleau, Patrick; Goldberg, Kenneth Alan

2000-01-01

Alignment technique for calibrating a phase-shifting point diffraction interferometer involves three independent steps where the first two steps independently align the image points and pinholes in rotation and separation to a fixed reference coordinate system, e.g, CCD. Once the two sub-elements have been properly aligned to the reference in two parameters (separation and orientation), the third step is to align the two sub-element coordinate systems to each other in the two remaining parameters (x,y) using standard methods of locating the pinholes relative to some easy to find reference point.

An effective rectification method for lenselet-based plenoptic cameras

NASA Astrophysics Data System (ADS)

Jin, Jing; Cao, Yiwei; Cai, Weijia; Zheng, Wanlu; Zhou, Ping

2016-10-01

The Lenselet-Based Plenoptic has recently drawn a lot of attention in the field of computational photography. The additional information inherent in light field allows a wide range of applications, but some preliminary processing of the raw image is necessary before further operations. In this paper, an effective method is presented for the rotation rectification of the raw image. The rotation is caused by imperfectly position of micro-lens array relative to the sensor plane in commercially available Lytro plenoptic cameras. The key to our method is locating the center of each microlens image, which is projected by a micro-lens. Because of vignetting, the pixel values at centers of the micro-lens image are higher than those at the peripheries. A mask is applied to probe the micro-lens image to locate the center area by finding the local maximum response. The error of the center coordinate estimate is corrected and the angle of rotation is computed via a subsequent line fitting. The algorithm is performed on two images captured by different Lytro cameras. The angles of rotation are -0.3600° and -0.0621° respectively and the rectified raw image is useful and reliable for further operations, such as extraction of the sub-aperture images. The experimental results demonstrate that our method is efficient and accurate.

Station coordinates, baselines, and earth rotation from Lageos laser ranging - 1976-1984

NASA Technical Reports Server (NTRS)

Tapley, B. D.; Schultz, B. E.; Eanes, R. J.

1985-01-01

The orbit of the Lageos satellite is well suited as a reference frame for studying the rotation of the earth and the relative motion of points on the earth's crust. The satellite laser measurements can determine the location of a set of tracking stations in an appropriate terrestrial coordinate system. The motion of the earth's rotation axis relative to this system can be studied on the basis of the established tracking station locations. The present investigation is concerned with an analysis of 7.7 years of Lageos laser ranging data. In the first solution considered, the entire data span was used to adjust a single set of station positions simultaneously with orbit and earth rotation parameters. Attention is given to the accuracy of earth rotation parameters which are determined as an inherent part of the solution process.

Attitude dynamics simulation subroutines for systems of hinge-connected rigid bodies

NASA Technical Reports Server (NTRS)

Fleischer, G. E.; Likins, P. W.

1974-01-01

Several computer subroutines are designed to provide the solution to minimum-dimension sets of discrete-coordinate equations of motion for systems consisting of an arbitrary number of hinge-connected rigid bodies assembled in a tree topology. In particular, these routines may be applied to: (1) the case of completely unrestricted hinge rotations, (2) the totally linearized case (all system rotations are small), and (3) the mixed, or partially linearized, case. The use of the programs in each case is demonstrated using a five-body spacecraft and attitude control system configuration. The ability of the subroutines to accommodate prescribed motions of system bodies is also demonstrated. Complete listings and user instructions are included for these routines (written in FORTRAN V) which are intended as multi- and general-purpose tools in the simulation of spacecraft and other complex electromechanical systems.

From reaching to reach-to-grasp: the arm posture difference and its implications on human motion control strategy.

PubMed

Li, Zhi; Milutinović, Dejan; Rosen, Jacob

2017-05-01

Reach-to-grasp arm postures differ from those in pure reaching because they are affected by grasp position/orientation, rather than simple transport to a position during a reaching motion. This paper investigates this difference via an analysis of experimental  data collected on reaching and reach-to-grasp motions. A seven-degree-of-freedom (DOFs) kinematic arm model with the swivel angle is used for the motion analysis. Compared to a widely used anatomical arm model, this model distinguishes clearly the four grasping-relevant DOFs (GR-DOFs) that are affected by positions and orientations of the objects to be grasped. These four GR-DOFs include the swivel angle that measures the elbow rotation about the shoulder-wrist axis, and three wrist joint angles. For each GR-DOF, we quantify position vs orientation task-relevance bias that measures how much the DOF is affected by the grasping position vs orientation. The swivel angle and forearm supination have similar bias, and the analysis of their motion suggests two hypotheses regarding the synergistic coordination of the macro- and micro-structures of the human arm (1) DOFs with similar task-relevance are synergistically coordinated; and (2) such synergy breaks when a task-relevant DOF is close to its joint limit without necessarily reaching the limit. This study provides a motion analysis method to reduce the control complexity for reach-to-grasp tasks, and suggests using dynamic coupling to coordinate the hand and arm of upper-limb exoskeletons.

Information needs of physicians, care coordinators, and families to support care coordination of children and youth with special health care needs (CYSHCN).

PubMed

Ranade-Kharkar, Pallavi; Weir, Charlene; Norlin, Chuck; Collins, Sarah A; Scarton, Lou Ann; Baker, Gina B; Borbolla, Damian; Taliercio, Vanina; Del Fiol, Guilherme

2017-09-01

Identify and describe information needs and associated goals of physicians, care coordinators, and families related to coordinating care for medically complex children and youth with special health care needs (CYSHCN). We conducted 19 in-depth interviews with physicians, care coordinators, and parents of CYSHCN following the Critical Decision Method technique. We analyzed the interviews for information needs posed as questions using a systematic content analysis approach and categorized the questions into information need goal types and subtypes. The Critical Decision Method interviews resulted in an average of 80 information needs per interview. We categorized them into 6 information need goal types: (1) situation understanding, (2) care networking, (3) planning, (4) tracking/monitoring, (5) navigating the health care system, and (6) learning, and 32 subtypes. Caring for CYSHCN generates a large amount of information needs that require significant effort from physicians, care coordinators, parents, and various other individuals. CYSHCN are often chronically ill and face developmental challenges that translate into intense demands on time, effort, and resources. Care coordination for CYCHSN involves multiple information systems, specialized resources, and complex decision-making. Solutions currently offered by health information technology fall short in providing support to meet the information needs to perform the complex care coordination tasks. Our findings present significant opportunities to improve coordination of care through multifaceted and fully integrated informatics solutions. © The Author 2017. Published by Oxford University Press on behalf of the American Medical Informatics Association. All rights reserved. For Permissions, please email: journals.permissions@oup.com

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

Qian, X; Wuu, C; Admovics, J

Purpose: A 3-D radiochromic plastic dosimeter has been used to cross-test the isocentricity of a high resolution image-guided small animal microirradiation platform. In this platform, the mouse stage rotating for cone beam CT imaging is perpendicular to the gantry rotation for sub-millimeter radiation delivery. A 3-D dosimeter can be used to verify both imaging and irradiation coordinates. Methods: A 3-D dosimeter and optical CT scanner were used in this study. In the platform, both mouse stage and gantry can rotate 360° with rotation axis perpendicular to each other. Isocentricity and coincidence of mouse stage and gantry rotations were evaluated usingmore » star patterns. A 3-D dosimeter was placed on mouse stage with center at platform isocenter approximately. For CBCT isocentricity, with gantry moved to 90°, the mouse stage rotated horizontally while the x-ray was delivered to the dosimeter at certain angles. For irradiation isocentricity, the gantry rotated 360° to deliver beams to the dosimeter at certain angles for star patterns. The uncertainties and agreement of both CBCT and irradiation isocenters can be determined from the star patterns. Both procedures were repeated 3 times using 3 dosimeters to determine short-term reproducibility. Finally, dosimeters were scanned using optical CT scanner to obtain the results. Results: The gantry isocentricity is 0.9 ± 0.1 mm and mouse stage rotation isocentricity is about 0.91 ± 0.11 mm. Agreement between the measured isocenters of irradiation and imaging coordinates was determined. The short-term reproducibility test yielded 0.5 ± 0.1 mm between the imaging isocenter and the irradiation isocenter, with a maximum displacement of 0.7 ± 0.1 mm. Conclusion: The 3-D dosimeter can be very useful in precise verification of targeting for a small animal irradiation research. In addition, a single 3-D dosimeter can provide information in both geometric and dosimetric uncertainty, which is crucial for translational studies.« less

Polarization-correlation optical microscopy of anisotropic biological layers

NASA Astrophysics Data System (ADS)

Ushenko, A. G.; Dubolazov, A. V.; Ushenko, V. A.; Ushenko, Yu. A.; Sakhnovskiy, M. Y.; Balazyuk, V. N.; Khukhlina, O.; Viligorska, K.; Bykov, A.; Doronin, A.; Meglinski, I.

2016-09-01

The theoretical background of azimuthally stable method of Jones-matrix mapping of histological sections of biopsy of myocardium tissue on the basis of spatial frequency selection of the mechanisms of linear and circular birefringence is presented. The diagnostic application of a new correlation parameter - complex degree of mutual anisotropy - is analytically substantiated. The method of measuring coordinate distributions of complex degree of mutual anisotropy with further spatial filtration of their high- and low-frequency components is developed. The interconnections of such distributions with parameters of linear and circular birefringence of myocardium tissue histological sections are found. The comparative results of measuring the coordinate distributions of complex degree of mutual anisotropy formed by fibrillar networks of myosin fibrils of myocardium tissue of different necrotic states - dead due to coronary heart disease and acute coronary insufficiency are shown. The values and ranges of change of the statistical (moments of the 1st - 4th order) parameters of complex degree of mutual anisotropy coordinate distributions are studied. The objective criteria of differentiation of cause of death are determined.

An imaging method of wavefront coding system based on phase plate rotation

NASA Astrophysics Data System (ADS)

Yi, Rigui; Chen, Xi; Dong, Liquan; Liu, Ming; Zhao, Yuejin; Liu, Xiaohua

2018-01-01

Wave-front coding has a great prospect in extending the depth of the optical imaging system and reducing optical aberrations, but the image quality and noise performance are inevitably reduced. According to the theoretical analysis of the wave-front coding system and the phase function expression of the cubic phase plate, this paper analyzed and utilized the feature that the phase function expression would be invariant in the new coordinate system when the phase plate rotates at different angles around the z-axis, and we proposed a method based on the rotation of the phase plate and image fusion. First, let the phase plate rotated at a certain angle around the z-axis, the shape and distribution of the PSF obtained on the image surface remain unchanged, the rotation angle and direction are consistent with the rotation angle of the phase plate. Then, the middle blurred image is filtered by the point spread function of the rotation adjustment. Finally, the reconstruction images were fused by the method of the Laplacian pyramid image fusion and the Fourier transform spectrum fusion method, and the results were evaluated subjectively and objectively. In this paper, we used Matlab to simulate the images. By using the Laplacian pyramid image fusion method, the signal-to-noise ratio of the image is increased by 19% 27%, the clarity is increased by 11% 15% , and the average gradient is increased by 4% 9% . By using the Fourier transform spectrum fusion method, the signal-to-noise ratio of the image is increased by 14% 23%, the clarity is increased by 6% 11% , and the average gradient is improved by 2% 6%. The experimental results show that the image processing by the above method can improve the quality of the restored image, improving the image clarity, and can effectively preserve the image information.

Application of coordinate transform on ball plate calibration

NASA Astrophysics Data System (ADS)

Wei, Hengzheng; Wang, Weinong; Ren, Guoying; Pei, Limei

2015-02-01

For the ball plate calibration method with coordinate measurement machine (CMM) equipped with laser interferometer, it is essential to adjust the ball plate parallel to the direction of laser beam. It is very time-consuming. To solve this problem, a method based on coordinate transformation between machine system and object system is presented. With the fixed points' coordinates of the ball plate measured in the object system and machine system, the transformation matrix between the coordinate systems is calculated. The laser interferometer measurement data error due to the placement of ball plate can be corrected with this transformation matrix. Experimental results indicate that this method is consistent with the handy adjustment method. It avoids the complexity of ball plate adjustment. It also can be applied to the ball beam calibration.

Ligand reprogramming in dinuclear helicate complexes: a consequence of allosteric or electrostatic effects?

PubMed

Jeffery, John C; Rice, Craig R; Harding, Lindsay P; Baylies, Christian J; Riis-Johannessen, Thomas

2007-01-01

The ditopic ligand 6,6'-bis(4-methylthiazol-2-yl)-3,3'-([18]crown-6)-2,2'-bipyridine (L(1)) contains both a potentially tetradentate pyridyl-thiazole (py-tz) N-donor chain and an additional "external" crown ether binding site which spans the central 2,2'-bipyridine unit. In polar solvents (MeCN, MeNO(2)) this ligand forms complexes with Zn(II), Cd(II), Hg(II) and Cu(I) ions via coordination of the N donors to the metal ion. Reaction with both Hg(II) and Cu(I) ions results in the self-assembly of dinuclear double-stranded helicate complexes. The ligands are partitioned by rotation about the central py--py bond, such that each can coordinate to both metals as a bis-bidentate donor ligand. With Zn(II) ions a single-stranded mononuclear species is formed in which one ligand coordinates the metal ion in a planar tetradentate fashion. Reaction with Cd(II) ions gives rise to an equilibrium between both the dinuclear double-stranded helicate and the mononuclear species. These complexes can further coordinate s-block metal cations via the remote crown ether O-donor domains; a consequence of which are some remarkable changes in the binding modes of the N-donor domains. Reaction of the Hg(II)- or Cd(II)-containing helicate with either Ba(2+) or Sr(2+) ions effectively reprogrammes the ligand to form only the single-stranded heterobinuclear complexes [MM'(L(1))](4+) (M=Hg(II), Cd(II); M'=Ba(2+), Sr(2+)), where the transition and s-block cations reside in the N- and O-donor sites, respectively. In contrast, the same ions have only a minor structural impact on the Zn(II) species, which already exists as a single-stranded mononuclear complex. Similar reactions with the Cd(II) system result in a shift in equilibrium towards the single-stranded species, the extent of which depends on the size and charge of the s-block cation in question. Reaction of the dicopper(I) double-stranded helicate with Ba(2+) shows that the dinuclear structure still remains intact but the pitch length is significantly increased.

Plate measurement techniques and reduction methods used by the West German satellite observers, and resulting consequences for the observation

NASA Technical Reports Server (NTRS)

Deker, H.

1971-01-01

The West German tracking stations are equipped with ballistic cameras. Plate measurement and plate reduction must therefore follow photogrammetric methods. Approximately 100 star positions and 200 satellite positions are measured on each plate. The mathematical model for spatial rotation of the bundle of rays is extended by including terms for distortion and internal orientation of the camera as well as by providing terms for refraction which are computed for the measured coordinates of the star positions on the plate. From the measuring accuracy of the plate coordinates it follows that the timing accuracy for the exposures has to be about one millisecond, in order to obtain a homogeneous system.

PI and repetitive control for single phase inverter based on virtual rotating coordinate system

NASA Astrophysics Data System (ADS)

Li, Mengqi; Tong, Yibin; Jiang, Jiuchun; Liang, Jiangang

2018-03-01

Microgrid technology developed rapidly and nonlinear loads were connected increasingly. A new control strategy was proposed for single phase inverter when connected nonlinear loads under island condition. PI and repetitive compound controller was realized under synchronous rotating coordinate system and acquired high quality sinusoidal voltage output without voltage spike when loads step changed. Validity and correctness were verified by simulation using MATLAB/Simulink.

Synthesis, crystal structures and Hirshfeld surface analyses of two new Salen type nickel/sodium heteronuclear complexes

NASA Astrophysics Data System (ADS)

Mahlooji, Niloofar; Behzad, Mahdi; Tarahhomi, Atekeh; Maroney, Michael; Rudbari, Hadi Amiri; Bruno, Giuseppe; Ghanbari, Bahram

2016-04-01

Two new heteronuclear Nickel(II)/Sodium(I) complexes of a side-off compartmental Schiff base ligand were synthesized and characterized by spectroscopic methods. Crystal structures of both of the complexes were also obtained. The Schiff base ligand was synthesized from the condensation of meso-1,2-diphenyl-1,2-ethylenediamine with 2-hydroxy-3-methoxybenzaldehyde. In both of the complexes the Ni(II) ion is coordinated to the inner N2O2 coordination sphere with square-planar geometry and the Na(I) ion is coordinated to the outer O2 O2‧ coordination sphere. In Complex (1) with general formula [Ni(L)Na(CH3OH)(ClO4)] the sodium ion is seven coordinated while in (2) with general formula [{Ni(L)Na(OH2)}2(μ-Ni(CN)4)] the sodium ion is six coordinated. Intermolecular interactions in two studied complexes were analyzed using 3D Hirshfeld surfaces and corresponding 2D fingerprint plots. This analysis showed that the H … H and C … H/H … C contacts for both structures (altogether 67.5% of total Hirshfeld surface area for (1) and 77.6% for (2)) and the O … H/H … O (24.2%) for (1) and the N … H/H … N (8.1%) contacts for (2) were the characteristic intermolecular contacts in the related crystal structures.

Expressing the joint moments of drop jumps and sidestep cutting in different reference frames--does it matter?

PubMed

Kristianslund, Eirik; Krosshaug, Tron; Mok, Kam-Ming; McLean, Scott; van den Bogert, Antonie J

2014-01-03

Joint moments help us understand joint loading and muscle function during movement. However, the interpretation depends on the choice of reference frame, but the different reference frames have not been compared in dynamic, high-impact sporting movements. We have compared the magnitude and the resulting ranking of hip and knee joint moments expressed in the laboratory coordinate system, the local system of the distal segment and projected or decomposed to the Joint Coordinate System (JCS) axes. Hip and knee joint moments of drop jumps and sidestep cutting in 70 elite female handball players were calculated based on recordings from an eight-camera 240 Hz system and two force platforms and expressed with the four methods. The greatest variations in magnitude between conditions were seen for drop jump hip internal rotation (range: 0.31-0.71 Nm/kg) and sidestep cutting knee flexion (2.87-3.39 Nm/kg) and hip internal rotation (0.87-2.36 Nm/kg) and knee internal rotation (0.10-0.40 Nm/kg) moments. The rank correlations were highest between conditions for flexion moments (0.88-1.00) and sidestep cutting abduction moments (0.71-0.98). The rank correlations ranged from 0.64 to 0.73 for drop jump knee abduction moments and between -0.17 and 0.67 for hip and knee internal rotation moments. Expression of joint moments in different reference systems affects the magnitude and ranking of athletes. This lack of consistency may complicate the comparison and combination of results. Projection to the JCS is the only method where joint moments correspond to muscle and ligament loading. More widespread adoption of this convention could facilitate comparison of studies and ease the interpretation of results. © 2013 Elsevier Ltd. All rights reserved.

Estimation of the axis of a screw motion from noisy data--a new method based on Plücker lines.

PubMed

Kiat Teu, Koon; Kim, Wangdo

2006-01-01

The problems of estimating the motion and orientation parameters of a body segment from two n point-set patterns are analyzed using the Plücker coordinates of a line (Plücker lines). The aim is to find algorithms less complex than those in conventional use, and thus facilitating more accurate computation of the unknown parameters. All conventional techniques use point transformation to calculate the screw axis. In this paper, we present a novel technique that directly estimates the axis of a screw motion as a Plücker line. The Plücker line can be transformed via the dual-number coordinate transformation matrix. This method is compared with Schwartz and Rozumalski [2005. A new method for estimating joint parameters from motion data. Journal of Biomechanics 38, 107-116] in simulations of random measurement errors and systematic skin movements. Simulation results indicate that the methods based on Plücker lines (Plücker line method) are superior in terms of extremely good results in the determination of the screw axis direction and position as well as a concise derivation of mathematical statements. This investigation yielded practical results, which can be used to locate the axis of a screw motion in a noisy environment. Developing the dual transformation matrix (DTM) from noisy data and determining the screw axis from a given DTM is done in a manner analogous to that for handling simple rotations. A more robust approach to solve for the dual vector associated with DTM is also addressed by using the eigenvector and the singular value decomposition.

Coordinating properties of uridine 5'-monophosphate with selected Ln(3+) ions in ionic micellar media.

PubMed

Sudhiranjan Singh, M; Homendra, Naorem; Lonibala, R K

2012-12-01

Coordinating properties of uridine 5'-monophosphate (UMP) towards trivalent La, Pr, Nd, Sm, Eu and Gd ions in presence of cationic and anionic micelles have been investigated by potentiometric pH-titration and spectroscopic methods. Stability constants of the 2:1 complexes have been determined and the change in free energy, enthalpy and entropy associated with the complexation are also calculated. Nd(III) complexes isolated from aqueous and aqueous-micellar media do not show any significant structural difference. Formation of Ln(III) complexes in all cases completes below pH 7.5 showing that UMP best interacts with Ln(3+) ions at the physiological pH range 7.3-7.5. The nucleobase is not involved in the complexation and the metal ion coordination of UMP is through the phosphate moiety only. Coordinating tendency of UMP with lanthanides, Nd(III) ion in particular, at different pH is also discussed. Luminescent properties of Eu(III) complex and its decay lifetime are also presented. This information may prove helpful regarding the use of lanthanides as biological probes for calcium/magnesium ions.

Study of the solar coronal hole rotation

NASA Astrophysics Data System (ADS)

Oghrapishvili, N. B.; Bagashvili, S. R.; Maghradze, D. A.; Gachechiladze, T. Z.; Japaridze, D. R.; Shergelashvili, B. M.; Mdzinarishvili, T. G.; Chargeishvili, B. B.

2018-06-01

Rotation of coronal holes is studied using data from SDO/AIA for 2014 and 2015. A new approach to the treatment of data is applied. Instead of calculated average angular velocities of each coronal hole centroid and then grouping them in latitudinal bins for calculating average rotation rates of corresponding latitudes, we compiled instant rotation rates of centroids and their corresponding heliographic coordinates in one matrix for further processing. Even unfiltered data showed clear differential nature of rotation of coronal holes. We studied possible reasons for distortion of data by the limb effects to eliminate some discrepancies at high latitudes caused by the high order of scattering of data in that region. A study of the longitudinal distribution of angular velocities revealed the optimal longitudinal interval for the best result. We examined different methods of data filtering and realized that filtration using targeting on the local medians of data with a constant threshold is a more acceptable approach that is not biased towards a predefined notion of an expected result. The results showed a differential pattern of rotation of coronal holes.

Three-Dimensional ISAR Imaging Method for High-Speed Targets in Short-Range Using Impulse Radar Based on SIMO Array

PubMed Central

Zhou, Xinpeng; Wei, Guohua; Wu, Siliang; Wang, Dawei

2016-01-01

This paper proposes a three-dimensional inverse synthetic aperture radar (ISAR) imaging method for high-speed targets in short-range using an impulse radar. According to the requirements for high-speed target measurement in short-range, this paper establishes the single-input multiple-output (SIMO) antenna array, and further proposes a missile motion parameter estimation method based on impulse radar. By analyzing the motion geometry relationship of the warhead scattering center after translational compensation, this paper derives the receiving antenna position and the time delay after translational compensation, and thus overcomes the shortcomings of conventional translational compensation methods. By analyzing the motion characteristics of the missile, this paper estimates the missile’s rotation angle and the rotation matrix by establishing a new coordinate system. Simulation results validate the performance of the proposed algorithm. PMID:26978372

Metallosupramolecular Architectures Formed with Ferrocene-Linked Bis-Bidentate Ligands: Synthesis, Structures, and Electrochemical Studies.

PubMed

Findlay, James A; McAdam, C John; Sutton, Joshua J; Preston, Dan; Gordon, Keith C; Crowley, James D

2018-04-02

The self-assembly of ligands of different geometries with metal ions gives rise to metallosupramolecular architectures of differing structural types. The rotational flexibility of ferrocene allows for conformational diversity, and, as such, self-assembly processes with 1,1'-disubstituted ferrocene ligands could lead to a variety of interesting architectures. Herein, we report a small family of three bis-bidentate 1,1'-disubstituted ferrocene ligands, functionalized with either 2,2'-bipyridine or 2-pyridyl-1,2,3-triazole chelating units. The self-assembly of these ligands with the (usually) four-coordinate, diamagnetic metal ions Cu(I), Ag(I), and Pd(II) was examined using a range of techniques including 1 H and DOSY NMR spectroscopies, high-resolution electrospray ionization mass spectrometry, X-ray crystallography, and density functional theory calculations. Additionally, the electrochemical properties of these redox-active metallosupramolecular assemblies were examined using cyclic voltammetry and differential pulse voltammetry. The copper(I) complexes of the 1,1'-disubstituted ferrocene ligands were found to be coordination polymers, while the silver(I) and palladium(II) complexes formed discrete [1 + 1] or [2 + 2] metallomacrocyclic architectures.

Measurement of the translation and rotation of a sphere in fluid flow

NASA Astrophysics Data System (ADS)

Barros, Diogo; Hiltbrand, Ben; Longmire, Ellen K.

2018-06-01

The problem of determining the translation and rotation of a spherical particle moving in fluid flow is considered. Lagrangian tracking of markers printed over the surface of a sphere is employed to compute the center motion and the angular velocity of the solid body. The method initially calculates the sphere center from the 3D coordinates of the reconstructed markers, then finds the optimal rotation matrix that aligns a set of markers tracked at sequential time steps. The parameters involved in the experimental implementation of this procedure are discussed, and the associated uncertainty is estimated from numerical analysis. Finally, the proposed methodology is applied to characterize the motion of a large spherical particle released in a turbulent boundary layer developing in a water channel.

Low-frequency periodicity in the coordination of progressive handwriting.

PubMed

Thomassen, A J; Meulenbroek, R G

1998-11-01

The paper addresses the question how the effector segments are coordinated during handwriting, in particular as a function of the left-to-right progression within words. It studies the phase relations between wrist and finger-joint rotations during a repetitive graphic task (long words consisting of letters 'e'), and it subjects the resulting continuous phase-relation plots to autocorrelation analysis. A novel phenomenon, viz. that of low-frequency (1-Hz) periodicity, is observed which presumably reflects adjustments of the coordination pattern about once per second, i.e., after every three or four letters 'e'. Moreover, word length and word position are found to affect this periodicity in a predictable manner. These results are related to those of an earlier study which used an ad-hoc method of analysing wrist-finger coordination adjustments. The paper underlines the value of phase-relation analysis for certain graphic tasks, but it also points out its limitations for this purpose.

Large eddy simulation of rotating turbulent flows and heat transfer by the lattice Boltzmann method

NASA Astrophysics Data System (ADS)

Liou, Tong-Miin; Wang, Chun-Sheng

2018-01-01

Due to its advantage in parallel efficiency and wall treatment over conventional Navier-Stokes equation-based methods, the lattice Boltzmann method (LBM) has emerged as an efficient tool in simulating turbulent heat and fluid flows. To properly simulate the rotating turbulent flow and heat transfer, which plays a pivotal role in tremendous engineering devices such as gas turbines, wind turbines, centrifugal compressors, and rotary machines, the lattice Boltzmann equations must be reformulated in a rotating coordinate. In this study, a single-rotating reference frame (SRF) formulation of the Boltzmann equations is newly proposed combined with a subgrid scale model for the large eddy simulation of rotating turbulent flows and heat transfer. The subgrid scale closure is modeled by a shear-improved Smagorinsky model. Since the strain rates are also locally determined by the non-equilibrium part of the distribution function, the calculation process is entirely local. The pressure-driven turbulent channel flow with spanwise rotation and heat transfer is used for validating the approach. The Reynolds number characterized by the friction velocity and channel half height is fixed at 194, whereas the rotation number in terms of the friction velocity and channel height ranges from 0 to 3.0. A working fluid of air is chosen, which corresponds to a Prandtl number of 0.71. Calculated results are demonstrated in terms of mean velocity, Reynolds stress, root mean square (RMS) velocity fluctuations, mean temperature, RMS temperature fluctuations, and turbulent heat flux. Good agreement is found between the present LBM predictions and previous direct numerical simulation data obtained by solving the conventional Navier-Stokes equations, which confirms the capability of the proposed SRF LBM and subgrid scale relaxation time formulation for the computation of rotating turbulent flows and heat transfer.

Newton gauge cosmological perturbations for static spherically symmetric modifications of the de Sitter metric

NASA Astrophysics Data System (ADS)

Santa Vélez, Camilo; Enea Romano, Antonio

2018-05-01

Static coordinates can be convenient to solve the vacuum Einstein's equations in presence of spherical symmetry, but for cosmological applications comoving coordinates are more suitable to describe an expanding Universe, especially in the framework of cosmological perturbation theory (CPT). Using CPT we develop a method to transform static spherically symmetric (SSS) modifications of the de Sitter solution from static coordinates to the Newton gauge. We test the method with the Schwarzschild de Sitter (SDS) metric and then derive general expressions for the Bardeen's potentials for a class of SSS metrics obtained by adding to the de Sitter metric a term linear in the mass and proportional to a general function of the radius. Using the gauge invariance of the Bardeen's potentials we then obtain a gauge invariant definition of the turn around radius. We apply the method to an SSS solution of the Brans-Dicke theory, confirming the results obtained independently by solving the perturbation equations in the Newton gauge. The Bardeen's potentials are then derived for new SSS metrics involving logarithmic, power law and exponential modifications of the de Sitter metric. We also apply the method to SSS metrics which give flat rotation curves, computing the radial energy density profile in comoving coordinates in presence of a cosmological constant.

A method of measuring three-dimensional scapular attitudes using the optotrak probing system.

PubMed

Hébert, L J; Moffet, H; McFadyen, B J; St-Vincent, G

2000-01-01

To develop a method to obtain accurate three-dimensional scapular attitudes and to assess their concurrent validity and reliability. In this methodological study, the three-dimensional scapular attitudes were calculated in degrees, using a rotation matrix (cyclic Cardanic sequence), from spatial coordinates obtained with the probing of three non colinear landmarks first on an anatomical model and second on a healthy subject. Although abnormal movement of the scapula is related to shoulder impingement syndrome, it is not clearly understood whether or not scapular motion impairment is a predisposing factor. Characterization of three-dimensional scapular attitudes in planes and at joint angles for which sub-acromial impingement is more likely to occur is not known. The Optotrak probing system was used. An anatomical model of the scapula was built and allowed us to impose scapular attitudes of known direction and magnitude. A local coordinate reference system was defined with three non colinear anatomical landmarks to assess accuracy and concurrent validity of the probing method with fixed markers. Axial rotation angles were calculated from a rotation matrix using a cyclic Cardanic sequence of rotations. The same three non colinear body landmarks were digitized on one healthy subject and the three dimensional scapular attitudes obtained were compared between sessions in order to assess the reliability. The measure of three dimensional scapular attitudes calculated from data using the Optotrak probing system was accurate with means of the differences between imposed and calculated rotation angles ranging from 1.5 degrees to 4.2 degrees. Greatest variations were observed around the third axis of the Cardanic sequence associated with posterior-anterior transverse rotations. The mean difference between the Optotrak probing system method and fixed markers was 1.73 degrees showing a good concurrent validity. Differences between the two methods were generally very low for one and two direction displacements and the largest discrepancies were observed for imposed displacements combining movement about the three axes. The between sessions variation of three dimensional scapular attitudes was less than 10% for most of the arm positions adopted by a healthy subject suggesting a good reliability. The Optotrak probing system used with a standardized protocol lead to accurate, valid and reliable measures of scapular attitudes. Although abnormal range of motion of the scapula is often related to shoulder pathologies, reliable outcome measures to quantify three-dimensional scapular motion on subjects are not available. It is important to establish a standardized protocol to characterize three-dimensional scapular motion on subjects using a method for which the accuracy and validity are known. The method used in the present study has provided such a protocol and will now allow to verify to what extent, scapular motion impairment is linked to the development of specific shoulder pathologies.

Parametrization of a force field for metals complexed to biomacromolecules: applications to Fe(II), Cu(II) and Pb(II)

NASA Astrophysics Data System (ADS)

David, Laurent; Amara, Patricia; Field, Martin J.; Major, François

2002-08-01

Although techniques for the simulation of biomolecules, such as proteins and RNAs, have greatly advanced in the last decade, modeling complexes of biomolecules with metal ions remains problematic. Precise calculations can be done with quantum mechanical methods but these are prohibitive for systems the size of macromolecules. More qualitative modeling can be done with molecular mechanical potentials but the parametrization of force fields for metals is often difficult, particularly if the bonding between the metal and the groups in its coordination shell has significant covalent character. In this paper we present a method for deriving bond and bond-angle parameters for metal complexes from experimental bond and bond-angle distributions obtained from the Cambridge Structural Database. In conjunction with this method, we also introduce a non-standard energy term of gaussian form that allows us to obtain a stable description of the coordination about a metal center during a simulation. The method was evaluated on Fe(II)-porphyrin complexes, on simple Cu(II) ion complexes and a number of complexes of the Pb(II) ion.

A single camera roentgen stereophotogrammetry method for static displacement analysis.

PubMed

Gussekloo, S W; Janssen, B A; George Vosselman, M; Bout, R G

2000-06-01

A new method to quantify motion or deformation of bony structures has been developed, since quantification is often difficult due to overlaying tissue, and the currently used roentgen stereophotogrammetry method requires significant investment. In our method, a single stationary roentgen source is used, as opposed to the usual two, which, in combination with a fixed radiogram cassette holder, forms a camera with constant interior orientation. By rotating the experimental object, it is possible to achieve a sufficient angle between the various viewing directions, enabling photogrammetric calculations. The photogrammetric procedure was performed on digitised radiograms and involved template matching to increase accuracy. Co-ordinates of spherical markers in the head of a bird (Rhea americana), were calculated with an accuracy of 0.12mm. When these co-ordinates were used in a deformation analysis, relocations of about 0.5mm could be accurately determined.

A purely Lagrangian method for simulating the shallow water equations on a sphere using smooth particle hydrodynamics

NASA Astrophysics Data System (ADS)

Capecelatro, Jesse

2018-03-01

It has long been suggested that a purely Lagrangian solution to global-scale atmospheric/oceanic flows can potentially outperform tradition Eulerian schemes. Meanwhile, a demonstration of a scalable and practical framework remains elusive. Motivated by recent progress in particle-based methods when applied to convection dominated flows, this work presents a fully Lagrangian method for solving the inviscid shallow water equations on a rotating sphere in a smooth particle hydrodynamics framework. To avoid singularities at the poles, the governing equations are solved in Cartesian coordinates, augmented with a Lagrange multiplier to ensure that fluid particles are constrained to the surface of the sphere. An underlying grid in spherical coordinates is used to facilitate efficient neighbor detection and parallelization. The method is applied to a suite of canonical test cases, and conservation, accuracy, and parallel performance are assessed.

Novel developments and applications of the classical adiabatic dynamics technique

NASA Astrophysics Data System (ADS)

Rosso, Lula

The present work aims to apply and develop modern molecular dynamics techniques based on a novel analysis of the classical adiabatic dynamics approach. In the first part of this thesis, Car-Parrinello ab-initio molecular dynamics, a successful technique based on adiabatic dynamics, is used to study the charge transport mechanism in solid ammonium perchlorate (AP) crystal exposed to an ammonia-rich environment. AP is a solid-state proton conductor composed of NH+4 and ClO-4 units that can undergo a decomposition process at high temperature, leading to its use such as rocket fuel. After computing IR spectra and carefully analysing the dynamics at different temperatures, we found that the charge transport mechanism in the pure crystal is dominated by diffusion of the ammonium ions and that the translational diffusion is strongly coupled to rotational diffusion of the two types of ions present. When the pure ammonium-perchlorate crystal is doped with neutral ammonia, another mechanism comes into play, namely, the Grotthuss proton hopping mechanism via short-lived N2H+7 complexes. In the second part of this thesis, adiabatic dynamics will be used to develop an alternative approach to the calculation of free energy profiles along reaction paths. The new method (AFED) is based on the creation of an adiabatic separation between the reaction coordinate subspace and the remaining degrees of freedom within a molecular dynamics run. This is achieved by associating with the reaction coordinate(s) a high temperature and large mass. These conditions allow the activated process to occur while permitting the remaining degrees of freedom to respond adiabatically. In this limit, by applying a formal multiple time scale Liouville operator factorization, it can be rigorously shown that the free energy profile is obtained directly from the probability distribution of the reaction coordinate subspace and, therefore, no postprocessing of the output data is required. The new method is applied to a variety of model problems and extended to calculate conformational surfaces of small peptides and the chemical potential of a Lennard-Jones liquid. The comparison with established methods shows that the new approach calculates free energy profiles with greater ease and efficiency.

M-estimator for the 3D symmetric Helmert coordinate transformation

NASA Astrophysics Data System (ADS)

Chang, Guobin; Xu, Tianhe; Wang, Qianxin

2018-01-01

The M-estimator for the 3D symmetric Helmert coordinate transformation problem is developed. Small-angle rotation assumption is abandoned. The direction cosine matrix or the quaternion is used to represent the rotation. The 3 × 1 multiplicative error vector is defined to represent the rotation estimation error. An analytical solution can be employed to provide the initial approximate for iteration, if the outliers are not large. The iteration is carried out using the iterative reweighted least-squares scheme. In each iteration after the first one, the measurement equation is linearized using the available parameter estimates, the reweighting matrix is constructed using the residuals obtained in the previous iteration, and then the parameter estimates with their variance-covariance matrix are calculated. The influence functions of a single pseudo-measurement on the least-squares estimator and on the M-estimator are derived to theoretically show the robustness. In the solution process, the parameter is rescaled in order to improve the numerical stability. Monte Carlo experiments are conducted to check the developed method. Different cases to investigate whether the assumed stochastic model is correct are considered. The results with the simulated data slightly deviating from the true model are used to show the developed method's statistical efficacy at the assumed stochastic model, its robustness against the deviations from the assumed stochastic model, and the validity of the estimated variance-covariance matrix no matter whether the assumed stochastic model is correct or not.

The Natural-CCD Algorithm, a Novel Method to Solve the Inverse Kinematics of Hyper-redundant and Soft Robots.

PubMed

Martín, Andrés; Barrientos, Antonio; Del Cerro, Jaime

2018-03-22

This article presents a new method to solve the inverse kinematics problem of hyper-redundant and soft manipulators. From an engineering perspective, this kind of robots are underdetermined systems. Therefore, they exhibit an infinite number of solutions for the inverse kinematics problem, and to choose the best one can be a great challenge. A new algorithm based on the cyclic coordinate descent (CCD) and named as natural-CCD is proposed to solve this issue. It takes its name as a result of generating very harmonious robot movements and trajectories that also appear in nature, such as the golden spiral. In addition, it has been applied to perform continuous trajectories, to develop whole-body movements, to analyze motion planning in complex environments, and to study fault tolerance, even for both prismatic and rotational joints. The proposed algorithm is very simple, precise, and computationally efficient. It works for robots either in two or three spatial dimensions and handles a large amount of degrees-of-freedom. Because of this, it is aimed to break down barriers between discrete hyper-redundant and continuum soft robots.

Planar dielectric waveguides in rotation are optical fibers: comparison with the classical model.

PubMed

Peña García, Antonio; Pérez-Ocón, Francisco; Jiménez, José Ramón

2008-01-21

A novel and simpler method to calculate the main parameters in fiber optics is presented. This method is based in a planar dielectric waveguide in rotation and, as an example, it is applied to calculate the turning points and the inner caustic in an optical fiber with a parabolic refractive index. It is shown that the solution found using this method agrees with the standard (and more complex) method, whose solutions for these points are also summarized in this paper.

Rotational 3D printing of damage-tolerant composites with programmable mechanics

PubMed Central

Raney, Jordan R.; Compton, Brett G.; Ober, Thomas J.; Shea, Kristina; Lewis, Jennifer A.

2018-01-01

Natural composites exhibit exceptional mechanical performance that often arises from complex fiber arrangements within continuous matrices. Inspired by these natural systems, we developed a rotational 3D printing method that enables spatially controlled orientation of short fibers in polymer matrices solely by varying the nozzle rotation speed relative to the printing speed. Using this method, we fabricated carbon fiber–epoxy composites composed of volume elements (voxels) with programmably defined fiber arrangements, including adjacent regions with orthogonally and helically oriented fibers that lead to nonuniform strain and failure as well as those with purely helical fiber orientations akin to natural composites that exhibit enhanced damage tolerance. Our approach broadens the design, microstructural complexity, and performance space for fiber-reinforced composites through site-specific optimization of their fiber orientation, strain, failure, and damage tolerance. PMID:29348206

Parameter estimation in 3D affine and similarity transformation: implementation of variance component estimation

NASA Astrophysics Data System (ADS)

Amiri-Simkooei, A. R.

2018-01-01

Three-dimensional (3D) coordinate transformations, generally consisting of origin shifts, axes rotations, scale changes, and skew parameters, are widely used in many geomatics applications. Although in some geodetic applications simplified transformation models are used based on the assumption of small transformation parameters, in other fields of applications such parameters are indeed large. The algorithms of two recent papers on the weighted total least-squares (WTLS) problem are used for the 3D coordinate transformation. The methodology can be applied to the case when the transformation parameters are generally large of which no approximate values of the parameters are required. Direct linearization of the rotation and scale parameters is thus not required. The WTLS formulation is employed to take into consideration errors in both the start and target systems on the estimation of the transformation parameters. Two of the well-known 3D transformation methods, namely affine (12, 9, and 8 parameters) and similarity (7 and 6 parameters) transformations, can be handled using the WTLS theory subject to hard constraints. Because the method can be formulated by the standard least-squares theory with constraints, the covariance matrix of the transformation parameters can directly be provided. The above characteristics of the 3D coordinate transformation are implemented in the presence of different variance components, which are estimated using the least squares variance component estimation. In particular, the estimability of the variance components is investigated. The efficacy of the proposed formulation is verified on two real data sets.

Hemodynamic Improvement in Cardiac Resynchronization Does Not Require Improvement in Left Ventricular Rotation Mechanics

PubMed Central

Ashikaga, Hiroshi; Leclercq, Christophe; Wang, Jiangxia; Kass, David A.; McVeigh, Elliot R.

2010-01-01

Background Earlier studies have yielded conflicting evidence on whether or not cardiac resynchronization therapy (CRT) improves left ventricular (LV) rotation mechanics. Methods and Results In dogs with left bundle branch block and pacing-induced heart failure (n=7), we studied the effects of CRT on LV rotation mechanics in vivo by 3-dimensional tagged magnetic resonance imaging with a temporal resolution of 14 ms. CRT significantly improved hemodynamic parameters but did not significantly change the LV rotation or rotation rate. LV torsion, defined as LV rotation of each slice with respect to that of the most basal slice, was not significantly changed by CRT. CRT did not significantly change the LV torsion rate. There was no significant circumferential regional heterogeneity (anterior, lateral, inferior, and septal) in LV rotation mechanics in either left bundle branch block with pacing-induced heart failure or CRT, but there was significant apex-to-base regional heterogeneity. Conclusions CRT acutely improves hemodynamic parameters without improving LV rotation mechanics. There is no significant circumferential regional heterogeneity of LV rotation mechanics in the mechanically dyssynchronous heart. These results suggest that LV rotation mechanics is an index of global LV function, which requires coordination of all regions of the left ventricle, and improvement in LV rotation mechanics appears to be a specific but insensitive index of acute hemodynamic response to CRT. PMID:20478988

Coolant side heat transfer with rotation: User manual for 3D-TEACH with rotation

NASA Technical Reports Server (NTRS)

Syed, S. A.; James, R. H.

1989-01-01

This program solves the governing transport equations in Reynolds average form for the flow of a 3-D, steady state, viscous, heat conducting, multiple species, single phase, Newtonian fluid with combustion. The governing partial differential equations are solved in physical variables in either a Cartesian or cylindrical coordinate system. The effects of rotation on the momentum and enthalpy calculations modeled in Cartesian coordinates are examined. The flow of the fluid should be confined and subsonic with a maximum Mach number no larger than 0.5. This manual describes the operating procedures and input details for executing a 3D-TEACH computation.

a Chiral Tag Study of the Absolute Configuration of Camphor

NASA Astrophysics Data System (ADS)

Pratt, David; Evangelisti, Luca; Smart, Taylor; Holdren, Martin S.; Mayer, Kevin J.; West, Channing; Pate, Brooks

2017-06-01

The chiral tagging method for rotational spectroscopy uses an established approach in chiral analysis of creating a complex with an enantiopure tag so that enantiomers of the molecule of interest are converted to diastereomer complexes. Since the diastereomers have distinct structure, they give distinguishable rotational spectra. Camphor was chosen as an example for the chiral tag method because it has spectral properties that could pose challenges to the use of three wave mixing rotational spectroscopy to establish absolute configuration. Specifically, one of the dipole moment components of camphor is small making three wave mixing measurements challenging and placing high accuracy requirements on computational chemistry for calculating the dipole moment direction in the principal axis system. The chiral tag measurements of camphor used the hydrogen bond donor 3-butyn-2-ol. Quantum chemistry calculations using the B3LYP-D3BJ method and the def2TZVP basis set identified 7 low energy isomers of the chiral complex. The two lowest energy complexes of the homochiral and heterochiral complexes are observed in a measurement using racemic tag. Absolute configuration is confirmed by the use of an enantiopure tag sample. Spectra with ^{13}C-sensitivity were acquired so that the carbon substitution structure of the complex could be obtained to provide a structure of camphor with correct stereochemistry. The chiral tag complex spectra can also be used to estimate the enantiomeric excess of the sample and analysis of the broadband spectrum indicates that the sample enantiopurity is higher than 99.5%. The structure of the complex is analyzed to determine the extent of geometry modification that occurs upon formation of the complex. These results show that initial isomer searches with fixed geometries will be accurate. The reduction in computation time from fixed geometry assumptions will be discussed.

Rational Design in Catalysis: A Mechanistic Study of β-Hydride Eliminations in Gold(I) and Gold(III) Complexes Based on Features of the Reaction Valley.

PubMed

Castiñeira Reis, Marta; López, Carlos Silva; Kraka, Elfi; Cremer, Dieter; Faza, Olalla Nieto

2016-09-06

β-Hydride eliminations for ethylgold(III) dichloride complexes are identified as reactions with an unusually long prechemical stage corresponding to the conformational preparation of the reaction complex and spanning six phases. The prechemical process is characterized by a geared rotation of the L-Au-L group (L = Cl) driving methyl group rotation and causing a repositioning of the ligands. This requires more than 28 kcal/mol of the total barrier of 34.0 kcal/mol, according to the unified reaction valley approach, which also determines that the energy requirements of the actual chemical process leading to the β-elimination product are only about 5.5 kcal/mol. A detailed mechanistic analysis was used as a basis for a rational design of substrates (via substituents on the ethyl group) and/or ligands, which can significantly reduce the reaction barrier. This strategy takes advantage of either a higher trans activity of the ligands or a tuned electronic demand of the ethyl group. The β-hydride elimination of gold(I) was found to suffer from strong Coulomb and exchange repulsion when a positively charged hydrogen atom enforces a coordination position in a d(10)-configured gold atom, thus triggering an unassisted σ-π Au(I)-C conversion.

Generalization and modularization of two-dimensional adaptive coordinate transformations for the Fourier modal method.

PubMed

Küchenmeister, Jens

2014-04-21

The Fourier modal method (FMM) has advanced greatly by using adaptive coordinates and adaptive spatial resolution. The convergence characteristics were shown to be improved significantly, a construction principle for suitable meshes was demonstrated and a guideline for the optimal choice of the coordinate transformation parameters was found. However, the construction guidelines published so far rely on a certain restriction that is overcome with the formulation presented in this paper. Moreover, a modularization principle is formulated that significantly eases the construction of coordinate transformations in unit cells with reappearing shapes and complex sub-structures.

Computation of turbulent boundary layers on curved surfaces, 1 June 1975 - 31 January 1976

NASA Technical Reports Server (NTRS)

Wilcox, D. C.; Chambers, T. L.

1976-01-01

An accurate method was developed for predicting effects of streamline curvature and coordinate system rotation on turbulent boundary layers. A new two-equation model of turbulence was developed which serves as the basis of the study. In developing the new model, physical reasoning is combined with singular perturbation methods to develop a rational, physically-based set of equations which are, on the one hand, as accurate as mixing-length theory for equilibrium boundary layers and, on the other hand, suitable for computing effects of curvature and rotation. The equations are solved numerically for several boundary layer flows over plane and curved surfaces. For incompressible boundary layers, results of the computations are generally within 10% of corresponding experimental data. Somewhat larger discrepancies are noted for compressible applications.

Coordinate references for the indoor/outdoor seamless positioning

NASA Astrophysics Data System (ADS)

Ruan, Ling; Zhang, Ling; Long, Yi; Cheng, Fei

2018-05-01

Indoor positioning technologies are being developed rapidly, and seamless positioning which connected indoor and outdoor space is a new trend. The indoor and outdoor positioning are not applying the same coordinate system and different indoor positioning scenes uses different indoor local coordinate reference systems. A specific and unified coordinate reference frame is needed as the space basis and premise in seamless positioning application. Trajectory analysis of indoor and outdoor integration also requires a uniform coordinate reference. However, the coordinate reference frame in seamless positioning which can applied to various complex scenarios is lacking of research for a long time. In this paper, we proposed a universal coordinate reference frame in indoor/outdoor seamless positioning. The research focus on analysis and classify the indoor positioning scenes and put forward the coordinate reference system establishment and coordinate transformation methods in each scene. And, through some experiments, the calibration method feasibility was verified.

DNA/RNA binding and anticancer/antimicrobial activities of polymer-copper(II) complexes

NASA Astrophysics Data System (ADS)

Lakshmipraba, Jagadeesan; Arunachalam, Sankaralingam; Riyasdeen, Anvarbatcha; Dhivya, Rajakumar; Vignesh, Sivanandham; Akbarsha, Mohammad Abdulkader; James, Rathinam Arthur

2013-05-01

Water soluble polymer-copper(II) complexes with various degrees of coordination in the polymer chain were synthesized and characterized by elemental analysis, IR, UV-visible and EPR spectra. The DNA/RNA binding behavior of these polymer-copper(II) complexes was examined by UV-visible absorption, emission and circular dichroism spectroscopic methods, and cyclic voltammetry techniques. The binding of the polymer-copper(II) complexes with DNA/RNA was mainly through intercalation but some amount of electrostatic interaction was also observed. This binding capacity increased with the degree of coordination of the complexes. The polymer-copper(II) complex having the highest degree of coordination was subjected to analysis of cytotoxic and antimicrobial properties. The cytotoxicity study indicated that the polymer-copper(II) complexes affected the viability of MCF-7 mammary carcinoma cells, and the cells responded to the treatment with mostly through apoptosis although a few cells succumbed to necrosis. The antimicrobial screening showed activity against some human pathogens.

Zn and Fe complexes containing a redox active macrocyclic biquinazoline ligand.

PubMed

Banerjee, Priyabrata; Company, Anna; Weyhermüller, Thomas; Bill, Eckhard; Hess, Corinna R

2009-04-06

A series of iron and zinc complexes has been synthesized, coordinated by the macrocyclic biquinazoline ligand, 2-4:6-8-bis(3,3,4,4-tetramethyldihydropyrrolo)-10-15-(2,2'-biquinazolino)-[15]-1,3,5,8,10,14-hexaene-1,3,7,9,11,14-N(6) (Mabiq). The Mabiq ligand consists of a bipyrimidine moiety and two dihydropyrrole units. The electronic structures of the metal-Mabiq complexes have been characterized using spectroscopic and density-functional theory (DFT) computational methods. The parent zinc complex exhibits a ligand-centered reduction to generate the metal-coordinated Mabiq radical dianion, establishing the redox non-innocence of this ligand. Iron-Mabiq complexes have been isolated in three oxidation states. This redox series includes low-spin ferric and low-spin ferrous species, as well as an intermediate-spin Fe(II) compound. In the latter complex, the iron ion is antiferromagnetically coupled to a Mabiq-centered pi-radical. The results demonstrate the rich redox chemistry and electronic properties of metal complexes coordinated by the Mabiq ligand.

Supramolecular complexes of Co(II), Ni(II) and Zn(II) p-hydroxybenzoates with caffeine: Synthesis, spectral characterization and crystal structure

NASA Astrophysics Data System (ADS)

Taşdemir, Erdal; Özbek, Füreya Elif; Sertçelik, Mustafa; Hökelek, Tuncer; Çelik, Raziye Çatak; Necefoğlu, Hacali

2016-09-01

Three novel complexes Co(II), Ni(II) and Zn(II) containing p-hydroxybenzoates and caffeine ligands were synthesized and characterized by elemental analysis, FT-IR and UV-vis Spectroscopy, molar conductivity and single crystal X-ray diffraction methods. The thermal properties of the synthesized complexes were investigated by TGA/DTA. The general formula of the complexes is [M(HOC6H4COO)2(H2O)4]·2(C8H10N4O2)·8H2O (where: M: Co, Ni and Zn). The IR studies showed that carboxylate groups of p-hydroxybenzoate ligands have monodentate coordination mode. The M2+ ions are octahedrally coordinated by two p-hydroxybenzoate ligands, four water molecules leading to an overall MO6 coordination environment. The medium-strength hydrogen bondings involving the uncoordinated caffeine ligands and water molecules, coordinated and uncoordinated water molecules and p-hydroxybenzoate ligands lead to three-dimensional supramolecular networks in the crystal structures.

Measuring Positions of Objects using Two or More Cameras

NASA Technical Reports Server (NTRS)

Klinko, Steve; Lane, John; Nelson, Christopher

2008-01-01

An improved method of computing positions of objects from digitized images acquired by two or more cameras (see figure) has been developed for use in tracking debris shed by a spacecraft during and shortly after launch. The method is also readily adaptable to such applications as (1) tracking moving and possibly interacting objects in other settings in order to determine causes of accidents and (2) measuring positions of stationary objects, as in surveying. Images acquired by cameras fixed to the ground and/or cameras mounted on tracking telescopes can be used in this method. In this method, processing of image data starts with creation of detailed computer- aided design (CAD) models of the objects to be tracked. By rotating, translating, resizing, and overlaying the models with digitized camera images, parameters that characterize the position and orientation of the camera can be determined. The final position error depends on how well the centroids of the objects in the images are measured; how accurately the centroids are interpolated for synchronization of cameras; and how effectively matches are made to determine rotation, scaling, and translation parameters. The method involves use of the perspective camera model (also denoted the point camera model), which is one of several mathematical models developed over the years to represent the relationships between external coordinates of objects and the coordinates of the objects as they appear on the image plane in a camera. The method also involves extensive use of the affine camera model, in which the distance from the camera to an object (or to a small feature on an object) is assumed to be much greater than the size of the object (or feature), resulting in a truly two-dimensional image. The affine camera model does not require advance knowledge of the positions and orientations of the cameras. This is because ultimately, positions and orientations of the cameras and of all objects are computed in a coordinate system attached to one object as defined in its CAD model.

Generalized procrustean image deformation for subtraction of mammograms

NASA Astrophysics Data System (ADS)

Good, Walter F.; Zheng, Bin; Chang, Yuan-Hsiang; Wang, Xiao Hui; Maitz, Glenn S.

1999-05-01

This project is a preliminary evaluation of two simple fully automatic nonlinear transformations which can map any mammographic image onto a reference image while guaranteeing registration of specific features. The first method automatically identifies skin lines, after which each pixel is given coordinates in the range [0,1] X [0,1], where the actual value of a coordinate is the fractional distance of the pixel between tissue boundaries in either the horizontal or vertical direction. This insures that skin lines are put in registration. The second method, which is the method of primary interest, automatically detects pectoral muscles, skin lines and nipple locations. For each image, a polar coordinate system is established with its origin at the intersection of the nipple axes line (NAL) and a line indicating the pectoral muscle. Points within a mammogram are identified by the angle of their position vector, relative to the NAL, and by their fractional distance between the origin and the skin line. This deforms mammograms in such a way that their pectoral lines, NALs and skin lines are all in registration. After images are deformed, their grayscales are adjusted by applying linear regression to pixel value pairs for corresponding tissue pixels. In a comparison of these methods to a previously reported 'translation/rotation' technique, evaluation of difference images clearly indicates that the polar coordinates method results in the most accurate registration of the transformations considered.

Electromers of the benzene dimer radical cation.

PubMed

Błoch-Mechkour, Anna; Bally, Thomas

2015-04-28

The well-studied benzene dimer radical cation, which is prototypical for this class of species, has been reinvestigated computationally. Thereby it turned out that both the σ-hemibonded and the half-shifted sandwich structures of the benzene dimer cation, which had been independently proposed, represent stationary points on the B2PLYP-D potential energy surfaces. However, these structures belong to distinct electronic states, both of which are associated with potential surfaces that are very flat with regard to rotation of the two benzene rings in an opposite sense relative to each other. The surfaces of these two "electromers" of the benzene dimer cation are separated by only 3-4 kcal mol(-1) and do not intersect along the rotation coordinate, which represents a rather unique electronic structure situation. When moving on either of the two surfaces the title complex is an extremely fluxional species, in spite of its being bound by over 20 kcal mol(-1).

Transient Flows in a Pipe System with Pump Shut-Down and the Simultaneous Closing of a Spherical Valve

NASA Astrophysics Data System (ADS)

Zhang, Zh.

2016-11-01

Because of the limited value of the wave propagation speed in water the propagation of a pressure surge in transient flows can be tracked in the time series. This enables both the pressure head and the flow velocity in pipe flows to be determined as a function of both the coordinate along the pipe and the time. The propagation of the pressure surge includes both wave transmission and reflection. The latter occurs where the flow section is changed. The wave tracking method has been demonstrated as highly accurate and subsequently was applied to much more complex hydraulic systems, in which the pump is shut off and the spherical valve is simultaneously progressively closed. A combined four-quadrant characteristic of the pump and a spherical valve has been worked out, with which the computational procedure for the transient flow in the complex system could be significantly simplified. It has been demonstrated that not only the pressure surge in the hydraulic system but also the rotational speed of the pump could be satisfactorily computed. The computational algorithm has been demonstrated as quite simple, so that all calculations could be performed simply by means of the Microsoft Excel module.

The coordinating evaluation and spatial correlation analysis of CSGC: A case study of Henan province, China.

PubMed

Xie, Mingxia; Wang, Jiayao; Chen, Ke

2017-01-01

This study investigates the basic characteristics and proposes a concept for the complex system of geographical conditions (CSGC). By analyzing the DPSIR model and its correlation with the index system, we selected indexes for geographical conditions according to the resources, ecology, environment, economy and society parameters to build a system. This system consists of four hierarchies: index, classification, element and target levels. We evaluated the elements or indexes of the complex system using the TOPSIS method and a general model coordinating multiple complex systems. On this basis, the coordination analysis experiment of geographical conditions is applied to cities in the Henan province in China. The following conclusions were reached: ①According to the pressure, state and impact of geographical conditions, relatively consistent measures are taken around the city, but with conflicting results. ②The coordination degree of geographical conditions is small among regions showing large differences in classification index value. The degree of coordination of such regions is prone to extreme values; however, the smaller the difference the larger the coordination degree. ③The coordinated development of geographical conditions in the Henan province is at the stage of the point axis.

Image phase shift invariance based cloud motion displacement vector calculation method for ultra-short-term solar PV power forecasting

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

Wang, Fei; Zhen, Zhao; Liu, Chun

Irradiance received on the earth's surface is the main factor that affects the output power of solar PV plants, and is chiefly determined by the cloud distribution seen in a ground-based sky image at the corresponding moment in time. It is the foundation for those linear extrapolation-based ultra-short-term solar PV power forecasting approaches to obtain the cloud distribution in future sky images from the accurate calculation of cloud motion displacement vectors (CMDVs) by using historical sky images. Theoretically, the CMDV can be obtained from the coordinate of the peak pulse calculated from a Fourier phase correlation theory (FPCT) method throughmore » the frequency domain information of sky images. The peak pulse is significant and unique only when the cloud deformation between two consecutive sky images is slight enough, which is likely possible for a very short time interval (such as 1?min or shorter) with common changes in the speed of cloud. Sometimes, there will be more than one pulse with similar values when the deformation of the clouds between two consecutive sky images is comparatively obvious under fast changing cloud speeds. This would probably lead to significant errors if the CMDVs were still only obtained from the single coordinate of the peak value pulse. However, the deformation estimation of clouds between two images and its influence on FPCT-based CMDV calculations are terrifically complex and difficult because the motion of clouds is complicated to describe and model. Therefore, to improve the accuracy and reliability under these circumstances in a simple manner, an image-phase-shift-invariance (IPSI) based CMDV calculation method using FPCT is proposed for minute time scale solar power forecasting. First, multiple different CMDVs are calculated from the corresponding consecutive images pairs obtained through different synchronous rotation angles compared to the original images by using the FPCT method. Second, the final CMDV is generated from all of the calculated CMDVs through a centroid iteration strategy based on its density and distance distribution. Third, the influence of different rotation angle resolution on the final CMDV is analyzed as a means of parameter estimation. Simulations under various scenarios including both thick and thin clouds conditions indicated that the proposed IPSI-based CMDV calculation method using FPCT is more accurate and reliable than the original FPCT method, optimal flow (OF) method, and particle image velocimetry (PIV) method.« less

Image phase shift invariance based cloud motion displacement vector calculation method for ultra-short-term solar PV power forecasting

DOE PAGES

Wang, Fei; Zhen, Zhao; Liu, Chun; ...

2017-12-18

Irradiance received on the earth's surface is the main factor that affects the output power of solar PV plants, and is chiefly determined by the cloud distribution seen in a ground-based sky image at the corresponding moment in time. It is the foundation for those linear extrapolation-based ultra-short-term solar PV power forecasting approaches to obtain the cloud distribution in future sky images from the accurate calculation of cloud motion displacement vectors (CMDVs) by using historical sky images. Theoretically, the CMDV can be obtained from the coordinate of the peak pulse calculated from a Fourier phase correlation theory (FPCT) method throughmore » the frequency domain information of sky images. The peak pulse is significant and unique only when the cloud deformation between two consecutive sky images is slight enough, which is likely possible for a very short time interval (such as 1?min or shorter) with common changes in the speed of cloud. Sometimes, there will be more than one pulse with similar values when the deformation of the clouds between two consecutive sky images is comparatively obvious under fast changing cloud speeds. This would probably lead to significant errors if the CMDVs were still only obtained from the single coordinate of the peak value pulse. However, the deformation estimation of clouds between two images and its influence on FPCT-based CMDV calculations are terrifically complex and difficult because the motion of clouds is complicated to describe and model. Therefore, to improve the accuracy and reliability under these circumstances in a simple manner, an image-phase-shift-invariance (IPSI) based CMDV calculation method using FPCT is proposed for minute time scale solar power forecasting. First, multiple different CMDVs are calculated from the corresponding consecutive images pairs obtained through different synchronous rotation angles compared to the original images by using the FPCT method. Second, the final CMDV is generated from all of the calculated CMDVs through a centroid iteration strategy based on its density and distance distribution. Third, the influence of different rotation angle resolution on the final CMDV is analyzed as a means of parameter estimation. Simulations under various scenarios including both thick and thin clouds conditions indicated that the proposed IPSI-based CMDV calculation method using FPCT is more accurate and reliable than the original FPCT method, optimal flow (OF) method, and particle image velocimetry (PIV) method.« less

Experimentally driven atomistic model of 1,2 polybutadiene

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

Gkourmpis, Thomas, E-mail: thomas.gkourmpis@borealisgroup.com; Mitchell, Geoffrey R.; Centre for Rapid and Sustainable Product Development, Institute Polytechnic Leiria, Marinha Grande

2014-02-07

We present an efficient method of combining wide angle neutron scattering data with detailed atomistic models, allowing us to perform a quantitative and qualitative mapping of the organisation of the chain conformation in both glass and liquid phases. The structural refinement method presented in this work is based on the exploitation of the intrachain features of the diffraction pattern and its intimate linkage with atomistic models by the use of internal coordinates for bond lengths, valence angles, and torsion rotations. Atomic connectivity is defined through these coordinates that are in turn assigned by pre-defined probability distributions, thus allowing for themore » models in question to be built stochastically. Incremental variation of these coordinates allows for the construction of models that minimise the differences between the observed and calculated structure factors. We present a series of neutron scattering data of 1,2 polybutadiene at the region 120–400 K. Analysis of the experimental data yields bond lengths for Cî—¸C and C î—» C of 1.54 Å and 1.35 Å, respectively. Valence angles of the backbone were found to be at 112° and the torsion distributions are characterised by five rotational states, a three-fold trans-skew± for the backbone and gauche± for the vinyl group. Rotational states of the vinyl group were found to be equally populated, indicating a largely atactic chan. The two backbone torsion angles exhibit different behaviour with respect to temperature of their trans population, with one of them adopting an almost all trans sequence. Consequently, the resulting configuration leads to a rather persistent chain, something indicated by the value of the characteristic ratio extrapolated from the model. We compare our results with theoretical predictions, computer simulations, RIS models and previously reported experimental results.« less

SU-E-T-465: Dose Calculation Method for Dynamic Tumor Tracking Using a Gimbal-Mounted Linac

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

Sugimoto, S; Inoue, T; Kurokawa, C

Purpose: Dynamic tumor tracking using the gimbal-mounted linac (Vero4DRT, Mitsubishi Heavy Industries, Ltd., Japan) has been available when respiratory motion is significant. The irradiation accuracy of the dynamic tumor tracking has been reported to be excellent. In addition to the irradiation accuracy, a fast and accurate dose calculation algorithm is needed to validate the dose distribution in the presence of respiratory motion because the multiple phases of it have to be considered. A modification of dose calculation algorithm is necessary for the gimbal-mounted linac due to the degrees of freedom of gimbal swing. The dose calculation algorithm for the gimbalmore » motion was implemented using the linear transformation between coordinate systems. Methods: The linear transformation matrices between the coordinate systems with and without gimbal swings were constructed using the combination of translation and rotation matrices. The coordinate system where the radiation source is at the origin and the beam axis along the z axis was adopted. The transformation can be divided into the translation from the radiation source to the gimbal rotation center, the two rotations around the center relating to the gimbal swings, and the translation from the gimbal center to the radiation source. After operating the transformation matrix to the phantom or patient image, the dose calculation can be performed as the no gimbal swing. The algorithm was implemented in the treatment planning system, PlanUNC (University of North Carolina, NC). The convolution/superposition algorithm was used. The dose calculations with and without gimbal swings were performed for the 3 × 3 cm{sup 2} field with the grid size of 5 mm. Results: The calculation time was about 3 minutes per beam. No significant additional time due to the gimbal swing was observed. Conclusions: The dose calculation algorithm for the finite gimbal swing was implemented. The calculation time was moderate.« less

Computational study of the rovibrational spectrum of CO₂-CS₂.

PubMed

Brown, James; Wang, Xiao-Gang; Carrington, Tucker; Grubbs, G S; Dawes, Richard

2014-03-21

A new intermolecular potential energy surface, rovibrational transition frequencies, and line strengths are computed for CO2-CS2. The potential is made by fitting energies obtained from explicitly correlated coupled-cluster calculations using an interpolating moving least squares method. The rovibrational Schrödinger equation is solved with a symmetry-adapted Lanczos algorithm and an uncoupled product basis set. All four intermolecular coordinates are included in the calculation. In agreement with previous experiments, the global minimum of the potential energy surface (PES) is cross shaped. The PES also has slipped-parallel minima. Rovibrational wavefunctions are localized in the cross minima and the slipped-parallel minima. Vibrational parent analysis was used to assign vibrational labels to rovibrational states. Tunneling occurs between the two cross minima. Because more than one symmetry operation interconverts the two wells, the symmetry (-oo) of the upper component of the tunneling doublet is different from the symmetry (-ee) of the tunneling coordinate. This unusual situation is due to the multidimensional nature of the double well tunneling. For the cross ground vibrational state, calculated rotational constants differ from their experimental counterparts by less than 0.0001 cm(-1). Most rovibrational states were found to be incompatible with the standard effective rotational Hamiltonian often used to fit spectra. This appears to be due to coupling between internal and overall rotation of the dimer. A simple 2D model accounting for internal rotation was used for two cross-shaped fundamentals to obtain good fits.

Full-degrees-of-freedom frequency based substructuring

NASA Astrophysics Data System (ADS)

Drozg, Armin; Čepon, Gregor; Boltežar, Miha

2018-01-01

Dividing the whole system into multiple subsystems and a separate dynamic analysis is common practice in the field of structural dynamics. The substructuring process improves the computational efficiency and enables an effective realization of the local optimization, modal updating and sensitivity analyses. This paper focuses on frequency-based substructuring methods using experimentally obtained data. An efficient substructuring process has already been demonstrated using numerically obtained frequency-response functions (FRFs). However, the experimental process suffers from several difficulties, among which, many of them are related to the rotational degrees of freedom. Thus, several attempts have been made to measure, expand or combine numerical correction methods in order to obtain a complete response model. The proposed methods have numerous limitations and are not yet generally applicable. Therefore, in this paper an alternative approach based on experimentally obtained data only, is proposed. The force-excited part of the FRF matrix is measured with piezoelectric translational and rotational direct accelerometers. The incomplete moment-excited part of the FRF matrix is expanded, based on the modal model. The proposed procedure is integrated in a Lagrange Multiplier Frequency Based Substructuring method and demonstrated on a simple beam structure, where the connection coordinates are mainly associated with the rotational degrees of freedom.

Reactive scattering with row-orthonormal hyperspherical coordinates. 4. Four-dimensional-space Wigner rotation function for pentaatomic systems.

PubMed

Kuppermann, Aron

2011-05-14

The row-orthonormal hyperspherical coordinate (ROHC) approach to calculating state-to-state reaction cross sections and bound state levels of N-atom systems requires the use of angular momentum tensors and Wigner rotation functions in a space of dimension N - 1. The properties of those tensors and functions are discussed for arbitrary N and determined for N = 5 in terms of the 6 Euler angles involved in 4-dimensional space.

Combined Optimal Control System for excavator electric drive

NASA Astrophysics Data System (ADS)

Kurochkin, N. S.; Kochetkov, V. P.; Platonova, E. V.; Glushkin, E. Y.; Dulesov, A. S.

2018-03-01

The article presents a synthesis of the combined optimal control algorithms of the AC drive rotation mechanism of the excavator. Synthesis of algorithms consists in the regulation of external coordinates - based on the theory of optimal systems and correction of the internal coordinates electric drive using the method "technical optimum". The research shows the advantage of optimal combined control systems for the electric rotary drive over classical systems of subordinate regulation. The paper presents a method for selecting the optimality criterion of coefficients to find the intersection of the range of permissible values of the coordinates of the control object. There is possibility of system settings by choosing the optimality criterion coefficients, which allows one to select the required characteristics of the drive: the dynamic moment (M) and the time of the transient process (tpp). Due to the use of combined optimal control systems, it was possible to significantly reduce the maximum value of the dynamic moment (M) and at the same time - reduce the transient time (tpp).

Humanoid monocular stereo measuring system with two degrees of freedom using bionic optical imaging system

NASA Astrophysics Data System (ADS)

Du, Jia-Wei; Wang, Xuan-Yin; Zhu, Shi-Qiang

2017-10-01

Based on the process by which the spatial depth clue is obtained by a single eye, a monocular stereo vision to measure the depth information of spatial objects was proposed in this paper and a humanoid monocular stereo measuring system with two degrees of freedom was demonstrated. The proposed system can effectively obtain the three-dimensional (3-D) structure of spatial objects of different distances without changing the position of the system and has the advantages of being exquisite, smart, and flexible. The bionic optical imaging system we proposed in a previous paper, named ZJU SY-I, was employed and its vision characteristic was just like the resolution decay of the eye's vision from center to periphery. We simplified the eye's rotation in the eye socket and the coordinated rotation of other organs of the body into two rotations in the orthogonal direction and employed a rotating platform with two rotation degrees of freedom to drive ZJU SY-I. The structure of the proposed system was described in detail. The depth of a single feature point on the spatial object was deduced, as well as its spatial coordination. With the focal length adjustment of ZJU SY-I and the rotation control of the rotation platform, the spatial coordinates of all feature points on the spatial object could be obtained and then the 3-D structure of the spatial object could be reconstructed. The 3-D structure measurement experiments of two spatial objects with different distances and sizes were conducted. Some main factors affecting the measurement accuracy of the proposed system were analyzed and discussed.

Three-dimensional multigrid Navier-Stokes computations for turbomachinery applications

NASA Astrophysics Data System (ADS)

Subramanian, S. V.

1989-07-01

The fully three-dimensional, time-dependent compressible Navier-Stokes equations in cylindrical coordinates are presently used, in conjunction with the multistage Runge-Kutta numerical integration scheme for solution of the governing flow equations, to simulate complex flowfields within turbomechanical components whose pertinent effects encompass those of viscosity, compressibility, blade rotation, and tip clearance. Computed results are presented for selected cascades, emphasizing the code's capabilities in the accurate prediction of such features as airfoil loadings, exit flow angles, shocks, and secondary flows. Computations for several test cases have been performed on a Cray-YMP, using nearly 90,000 grid points.

Studies in turbulence

NASA Technical Reports Server (NTRS)

Gatski, Thomas B. (Editor); Sarkar, Sutanu (Editor); Speziale, Charles G. (Editor)

1992-01-01

Various papers on turbulence are presented. Individual topics addressed include: modeling the dissipation rate in rotating turbulent flows, mapping closures for turbulent mixing and reaction, understanding turbulence in vortex dynamics, models for the structure and dynamics of near-wall turbulence, complexity of turbulence near a wall, proper orthogonal decomposition, propagating structures in wall-bounded turbulence flows. Also discussed are: constitutive relation in compressible turbulence, compressible turbulence and shock waves, direct simulation of compressible turbulence in a shear flow, structural genesis in wall-bounded turbulence flows, vortex lattice structure of turbulent shear slows, etiology of shear layer vortices, trilinear coordinates in fluid mechanics.

Software and hardware complex for research and management of the separation process

NASA Astrophysics Data System (ADS)

Borisov, A. P.

2018-01-01

The article is devoted to the development of a program for studying the operation of an asynchronous electric drive using vector-algorithmic switching of windings, as well as the development of a hardware-software complex for controlling parameters and controlling the speed of rotation of an asynchronous electric drive for investigating the operation of a cyclone. To study the operation of an asynchronous electric drive, a method was used in which the average value of flux linkage is found and a method for vector-algorithmic calculation of the power and electromagnetic moment of an asynchronous electric drive feeding from a single-phase network is developed, with vector-algorithmic commutation, and software for calculating parameters. The software part of the complex allows to regulate the speed of rotation of the motor by vector-algorithmic switching of transistors or, using pulse-width modulation (PWM), set any engine speed. Also sensors are connected to the hardware-software complex at the inlet and outlet of the cyclone. The developed cyclone with an inserted complex allows to receive high efficiency of product separation at various entrance speeds. At an inlet air speed of 18 m / s, the cyclone’s maximum efficiency is achieved. For this, it is necessary to provide the rotational speed of an asynchronous electric drive with a frequency of 45 Hz.

Crystal structure of octa-kis-(4-meth-oxy-pyridinium) bis-(4-meth-oxy-pyridine-κN)tetra-kis-(thio-cyanato-κN)ferrate(III) bis-[(4-meth-oxypyri-dine-κN)pentakis-(thio-cyanato-κN)ferrate(III)] hexa-kis-(thio-cyanato-κN)ferrate(III) with iron in three different octa-hedral coordination environments.

PubMed

Jochim, Aleksej; Jess, Inke; Näther, Christian

2018-03-01

The crystal structure of the title salt, (C 6 H 8 NO) 8 [Fe(NCS) 4 (C 6 H 7 NO) 2 ][Fe(NCS) 5 (C 6 H 7 NO)] 2 [Fe(NCS) 6 ], comprises three negatively charged octa-hedral Fe III complexes with different coordination environments in which the Fe III atoms are coordinated by a different number of thio-cyanate anions and 4-meth-oxy-pyridine ligands. Charge balance is achieved by 4-meth-oxy-pyridinium cations. The asymmetric unit consists of three Fe III cations, one of which is located on a centre of inversion, one on a twofold rotation axis and one in a general position, and ten thio-cyanate anions, two 4-meth-oxy-pyridine ligands and 4-meth-oxy-pyridinium cations (one of which is disordered over two sets of sites). Beside to Coulombic inter-actions between organic cations and the ferrate(III) anions, weak N-H⋯S hydrogen-bonding inter-actions involving the pyridinium N-H groups of the cations and the thio-cyanate S atoms of the complex anions are mainly responsible for the cohesion of the crystal structure.

Numerically constructed internal-coordinate Hamiltonian with Eckart embedding and its application for the inversion tunneling of ammonia.

PubMed

Fábri, Csaba; Mátyus, Edit; Császár, Attila G

2014-02-05

It is shown that the use of an Eckart-frame embedding with a kinetic energy operator expressed in curvilinear internal coordinates becomes feasible and straightforward to implement for arbitrary molecular compositions and internal coordinates if the operator is defined numerically over a (discrete variable representation) grid. The algorithm proposed utilizes the transformation method of Dymarsky and Kudin to maintain the rotational Eckart condition. In order to demonstrate the applicability and flexibility of our approach the non-rigid ammonia molecule is considered and the corresponding rotational-vibrational energy levels and wave functions are computed using kinetic energy operators with three different embeddings. Two of them fulfill the Eckart conditions corresponding to a trigonal pyramidal (C3v) and a trigonal planar (D3h) reference structure and the third one is a non-Eckart frame. The computed energy levels are, of course, identical, and the structure of the three different wave-function representations are analyzed in terms of the rigid rotor functions for a symmetric top. The possible advantages of one frame representation over another are discussed concerning the interpretation of the rovibrational states in terms of the traditional rigid rotor labels. Copyright © 2013 Elsevier B.V. All rights reserved.

Curvature estimation for multilayer hinged structures with initial strains

NASA Astrophysics Data System (ADS)

Nikishkov, G. P.

2003-10-01

Closed-form estimate of curvature for hinged multilayer structures with initial strains is developed. The finite element method is used for modeling of self-positioning microstructures. The geometrically nonlinear problem with large rotations and large displacements is solved using step procedure with node coordinate update. Finite element results for curvature of the hinged micromirror with variable width is compared to closed-form estimates.

Method for data compression by associating complex numbers with files of data values

DOEpatents

Feo, J.T.; Hanks, D.C.; Kraay, T.A.

1998-02-10

A method for compressing data for storage or transmission is disclosed. Given a complex polynomial and a value assigned to each root, a root generated data file (RGDF) is created, one entry at a time. Each entry is mapped to a point in a complex plane. An iterative root finding technique is used to map the coordinates of the point to the coordinates of one of the roots of the polynomial. The value associated with that root is assigned to the entry. An equational data compression (EDC) method reverses this procedure. Given a target data file, the EDC method uses a search algorithm to calculate a set of m complex numbers and a value map that will generate the target data file. The error between a simple target data file and generated data file is typically less than 10%. Data files can be transmitted or stored without loss by transmitting the m complex numbers, their associated values, and an error file whose size is at most one-tenth of the size of the input data file. 4 figs.

Method for data compression by associating complex numbers with files of data values

DOEpatents

Feo, John Thomas; Hanks, David Carlton; Kraay, Thomas Arthur

1998-02-10

A method for compressing data for storage or transmission. Given a complex polynomial and a value assigned to each root, a root generated data file (RGDF) is created, one entry at a time. Each entry is mapped to a point in a complex plane. An iterative root finding technique is used to map the coordinates of the point to the coordinates of one of the roots of the polynomial. The value associated with that root is assigned to the entry. An equational data compression (EDC) method reverses this procedure. Given a target data file, the EDC method uses a search algorithm to calculate a set of m complex numbers and a value map that will generate the target data file. The error between a simple target data file and generated data file is typically less than 10%. Data files can be transmitted or stored without loss by transmitting the m complex numbers, their associated values, and an error file whose size is at most one-tenth of the size of the input data file.

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

Hansen, Jacob; Edgar, Thomas W.; Daily, Jeffrey A.

With an ever-evolving power grid, concerns regarding how to maintain system stability, efficiency, and reliability remain constant because of increasing uncertainties and decreasing rotating inertia. To alleviate some of these concerns, demand response represents a viable solution and is virtually an untapped resource in the current power grid. This work describes a hierarchical control framework that allows coordination between distributed energy resources and demand response. This control framework is composed of two control layers: a coordination layer that ensures aggregations of resources are coordinated to achieve system objectives and a device layer that controls individual resources to assure the predeterminedmore » power profile is tracked in real time. Large-scale simulations are executed to study the hierarchical control, requiring advancements in simulation capabilities. Technical advancements necessary to investigate and answer control interaction questions, including the Framework for Network Co-Simulation platform and Arion modeling capability, are detailed. Insights into the interdependencies of controls across a complex system and how they must be tuned, as well as validation of the effectiveness of the proposed control framework, are yielded using a large-scale integrated transmission system model coupled with multiple distribution systems.« less

Vibration-rotation-tunneling dynamics in small water clusters

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

Pugliano, N.

The goal of this work is to characterize the intermolecular vibrations of small water clusters. Using tunable far infrared laser absorption spectroscopy, large amplitude vibration-rotation-tunneling (VRT) dynamics in vibrationally excited states of the water dimer and the water trimer are investigated. This study begins with the measurement of 12 VRT subbands, consisting of approximately 230 transitions, which are assigned to an 82.6 cm[sup [minus]1] intermolecular vibration of the water dimer-d[sub 4]. Each of the VRT subbands originate from K[sub a][double prime]=0 and terminate in either K[sub a][prime]=0 or 1. These data provide a complete characterization of the tunneling dynamics inmore » the vibrationally excited state as well as definitive symmetry labels for all VRT energy levels. Furthermore, an accurate value for the A[prime] rotational constant is found to agree well with its corresponding ground state value. All other excited state rotational constants are fitted, and discussed in terms of the corresponding ground state constants. In this vibration, the quantum tunneling motions are determined to exhibit large dependencies with both the K[sub a][prime] quantum number and the vibrational coordinate, as is evidenced by the measured tunneling splittings. The generalized internal-axis-method treatment which has been developed to model the tunneling dynamics, is considered for the qualitative description of each tunneling pathway, however, the variation of tunneling splittings with vibrational excitation indicate that the high barrier approximation does not appear to be applicable for this vibrational coordinate. The data are consistent with a motion possessing a[prime] symmetry, and the vibration is assigned as the [nu][sub 12] acceptor bending coordinate. This assignment is in agreement with the vibrational symmetry, the resultsof high level ab initio calculations, and preliminary data assigned to the analogous vibration in the D[sub 2]O-DOH isotopomer.« less

Rotational 3D printing of damage-tolerant composites with programmable mechanics.

PubMed

Raney, Jordan R; Compton, Brett G; Mueller, Jochen; Ober, Thomas J; Shea, Kristina; Lewis, Jennifer A

2018-02-06

Natural composites exhibit exceptional mechanical performance that often arises from complex fiber arrangements within continuous matrices. Inspired by these natural systems, we developed a rotational 3D printing method that enables spatially controlled orientation of short fibers in polymer matrices solely by varying the nozzle rotation speed relative to the printing speed. Using this method, we fabricated carbon fiber-epoxy composites composed of volume elements (voxels) with programmably defined fiber arrangements, including adjacent regions with orthogonally and helically oriented fibers that lead to nonuniform strain and failure as well as those with purely helical fiber orientations akin to natural composites that exhibit enhanced damage tolerance. Our approach broadens the design, microstructural complexity, and performance space for fiber-reinforced composites through site-specific optimization of their fiber orientation, strain, failure, and damage tolerance. Copyright © 2018 the Author(s). Published by PNAS.

η6-Cycloparaphenylene transition metal complexes: synthesis, structure, photophysical properties, and application to the selective monofunctionalization of cycloparaphenylenes.

PubMed

Kubota, Natsumi; Segawa, Yasutomo; Itami, Kenichiro

2015-01-28

The synthesis, structure, photophysical properties, and reactivity of cycloparaphenylenes (CPPs) coordinated to group 6 transition metal fragments are described. The η(6)-coordination of [9]CPP or [12]CPP with M(CO)6 (M = Cr, Mo, W) afforded the corresponding [n]CPP-M(CO)3 complexes (n = 9, 12; M = Cr, Mo, W). In the (1)H NMR spectra of these complexes, characteristic upfield-shifted singlet signals corresponding to the four hydrogen atoms attached to the coordinated C6H4 ring of the CPPs were observed at 5.4-5.9 ppm. The complex [9]CPP-Cr(CO)3 could be successfully isolated in spite of its instability. X-ray crystallographic analysis and computational studies of [9]CPP-Cr(CO)3 revealed that chromium-CPP coordination occurs at the convex surface of [9]CPP both in the solid state and in solution. TD-DFT calculations suggested that the emerging high-wavenumber absorption peak upon coordination of [9]CPP to Cr(CO)3 should be assigned to a weak HOMO-LUMO transition. Moreover, by using the complex [9]CPP-Cr(CO)3, a rapid and highly monoselective CPP functionalization has been achieved. The established one-pot method, consisting of complexation, deprotonation, nucleophilic substitution, and decomplexation steps, yielded silyl-, boryl-, and methoxycarbonyl-substituted CPPs in up to 93% yield relative to reacted starting material.

Multi-axis planar slide system

DOEpatents

Bieg, Lothar F.

2002-01-01

An apparatus for positioning an item that provides two-dimensional, independent orthogonal motion of a platform in a X-Y plane. A pair of master and slave disks engages opposite sides of the platform. Rotational drivers are connected to master disks so the disks rotate eccentrically about axes of rotation. Opposing slave disks are connected to master disks on opposite sides of the platform by a timing belt, or are electronically synchronized together using stepper motors, to effect coordinated motion. The coordinated eccentric motion of the pairs of master/slave disks compels smooth linear motion of the platform in the X-Y plane without backlash. The apparatus can be a planar mechanism implemented in a MEMS device.

a Hamiltonian to Obtain a Global Frequency Analysis of all the Vibrational Bands of Ethane

NASA Astrophysics Data System (ADS)

Moazzen-Ahmadi, Nasser; Norooz Oliaee, Jalal

2016-06-01

The interest in laboratory spectroscopy of ethane stems from the desire to understand the methane cycle in the atmospheres of planets and their moons and from the importance of ethane as a trace species in the terrestrial atmosphere. Solar decomposition of methane in the upper part of these atmospheres followed by a series of reactions leads to a variety of hydrocarbon compounds among which ethane is often the second most abundant species. Because of its high abundance, ethane spectra have been measured by Voyager and Cassini in the regions around 30, 12, 7, and 3 μm. Therefore, a complete knowledge of line parameters of ethane is crucial for spectroscopic remote sensing of planetary atmospheres. Experimental characterization of torsion-vibration states of ethane lying below 1400 cm-1 have been made previously, but extension of the Hamiltonian model for treatment of the strongly perturbed νb{8} fundamental and the complex band system of ethane in the 3 micron region requires careful examination of the operators for many new torsionally mediated vibration-rotation interactions. Following the procedures outlined by Hougen, we have re-examined the transformation properties of the total angular momentum, the translational and vibrational coordinates and momenta of ethane, and for vibration-torsion-rotation interaction terms constructed by taking products of these basic operators. It is found that for certain choices of phase, the doubly degenerate vibrational coordinates with and symmetry can be made to transform under the group elements in such a way as to yield real matrix elements for the torsion-vibration-rotation couplings whereas other choices of phase may require complex algebra. In this talk, I will discuss the construction of a very general torsion-vibration-rotation Hamiltonian for ethane, as well as the prospect for using such a Hamiltonian to obtain a global frequency analysis (based in large part on an extension of earlier programs and ethane fits^a from our laboratory) of all the vibrational bands of ethane at or below the 3-micron region. N. Moazzen-Ahmadi and J. Norooz Oliaee, J. Quant. Spectrosc. Radiat. Transfer, submitted. J.T. Hougen, Can. J. Phys., 42, 1920 (1964) J. T. Hougen, Can. J. Phys., 43, 935 (1965)

Real-Time Adaptive Control of Mixing in a Plane Shear Layer

DTIC Science & Technology

1994-02-02

l’icoulement d’un fuide visqueux incompressible autour d’un cylinder fixe ou en rotation. Effet Magnus . J. Mdc. 14, 109-134. TANEDA, S. 1977 Visual study...Mokhtarian & Yokomizo 1990), and in lift enhancement schemes employing the Magnus effect (Swanson 1961). Rotation of all or part of a body may also have...coordinate system. In this work, the body-fitted grid is simply one of cylindrical polar coordinates and is time-independent, except for a = 3.25 where

Multigrid Computations of 3-D Incompressible Internal and External Viscous Rotating Flows

NASA Technical Reports Server (NTRS)

Sheng, Chunhua; Taylor, Lafayette K.; Chen, Jen-Ping; Jiang, Min-Yee; Whitfield, David L.

1996-01-01

This report presents multigrid methods for solving the 3-D incompressible viscous rotating flows in a NASA low-speed centrifugal compressor and a marine propeller 4119. Numerical formulations are given in both the rotating reference frame and the absolute frame. Comparisons are made for the accuracy, efficiency, and robustness between the steady-state scheme and the time-accurate scheme for simulating viscous rotating flows for complex internal and external flow applications. Prospects for further increase in efficiency and accuracy of unsteady time-accurate computations are discussed.

Tracking single particle rotation: Probing dynamics in four dimensions

DOE PAGES

Anthony, Stephen Michael; Yu, Yan

2015-04-29

Direct visualization and tracking of small particles at high spatial and temporal resolution provides a powerful approach to probing complex dynamics and interactions in chemical and biological processes. Analysis of the rotational dynamics of particles adds a new dimension of information that is otherwise impossible to obtain with conventional 3-D particle tracking. In this review, we survey recent advances in single-particle rotational tracking, with highlights on the rotational tracking of optically anisotropic Janus particles. Furthermore, strengths and weaknesses of the various particle tracking methods, and their applications are discussed.

A SOLAR TORNADO OBSERVED BY AIA/SDO: ROTATIONAL FLOW AND EVOLUTION OF MAGNETIC HELICITY IN A PROMINENCE AND CAVITY

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

Li, Xing; Morgan, Huw; Leonard, Drew

During 2011 September 24, as observed by the Atmospheric Imaging Assembly instrument of the Solar Dynamic Observatory and ground-based H{alpha} telescopes, a prominence and associated cavity appeared above the southwest limb. On 2011 September 25 8:00 UT, material flows upward from the prominence core along a narrow loop-like structure, accompanied by a rise ({>=}50,000 km) of the prominence core and the loop. As the loop fades by 10:00, small blobs and streaks of varying brightness rotate around the top part of the prominence and cavity, mimicking a cyclone. The most intense and coherent rotation lasts for over three hours, withmore » emission in both hot ({approx}1 MK) and cold (hydrogen and helium) lines. We suggest that the cyclonic appearance and overall evolution of the structure can be interpreted in terms of the expansion of helical structures into the cavity, and the movement of plasma along helical structures which appears as a rotation when viewed along the helix axis. The coordinated movement of material between prominence and cavity suggests that they are structurally linked. Complexity is great due to the combined effect of these actions and the line-of-sight integration through the structure which contains tangled fields.« less

Effects of five hindfoot arthrodeses on foot and ankle motion: Measurements in cadaver specimens

PubMed Central

Zhang, Kun; Chen, Yanxi; Qiang, Minfei; Hao, Yini

2016-01-01

Single, double, and triple hindfoot arthrodeses are used to correct hindfoot deformities and relieve chronic pain. However, joint fusion may lead to dysfunction in adjacent articular surfaces. We compared range of motion in adjacent joints before and after arthrodesis to determine the effects of each procedure on joint motion. The theory of moment of couple, bending moment and balanced loading was applied to each of 16 fresh cadaver feet to induce dorsiflexion, plantarflexion, internal rotation, external rotation, inversion, and eversion. Range of motion was measured with a 3-axis coordinate measuring machine in a control foot and in feet after subtalar, talonavicular, calcaneocuboid, double, or triple arthrodesis. All arthrodeses restricted mainly internal-external rotation and inversion-eversion. The restriction in a double arthrodesis was more than that in a single arthrodesis, but that in a calcaneocuboid arthrodesis was relatively low. After triple arthrodeses, the restriction on dorsiflexion and plantarflexion movements was substantial, and internal-external rotation and inversion-eversion were almost lost. Considering that different arthrodesis procedures cause complex, three-dimensional hindfoot motion reductions, we recommend talonavicular or calcaneocuboid arthrodesis for patients with well-preserved functions of plantarflexion/dorsiflexion before operation, subtalar or calcaneocuboid arthrodesis for patients with well-preserved abduction/adduction, and talonavicular arthrodesis for patients with well-preserved eversion/inversion. PMID:27752084

Restoring paleomagnetic data in complex superposed folding settings: The Boltaña anticline (Southern Pyrenees)

NASA Astrophysics Data System (ADS)

Mochales, T.; Pueyo, E. L.; Casas, A. M.; Barnolas, A.

2016-03-01

Complex kinematic scenarios in fold-and-thrust belts often produce superposed and non-coaxial folding. Interpretation of primary linear indicators must be based on a careful restoration to the undeformed stage following the reverse order of the deformation events. Therefore, sequential restoration to the ancient coordinate system is of key importance to obtain reliable kinematic interpretations using paleomagnetic data. In this paper, a new paleomagnetic study in the western flank of the Boltaña anticline (Southern Pyrenees) illustrates a case study of a complex tectonic setting having superposed, non-coaxial folds. The first stage of NW-SE folding linked to the oblique Boltaña anticline took place during Lutetian times. The second stage was linked to the vertical axis rotation and placed the Boltaña anticline in its present-day N-S configuration. Our data support a long-lasting Lutetian to Priabonian period with main rotational activity during the Bartonian-Priabonian; other authors support a VAR coeval with anticlinal growth. The third stage resulted in southwards tilting related to the emplacement of the N120E striking Guarga basement thrust (Oligocene-Early Miocene). Based on this deformational history, a sequential restoration was applied and compared with the classic bedding correction. At the site scale, single bedding correction gives errors ranging between 31° and - 31° in the estimation of vertical axis rotations. At the locality scale, in sites grouped in three folds (from W to E Arbella, Planillo and San Felizes), the bedding corrected data display rotation values in accordance with those found in the Ainsa Basin by other authors. Sequential restoration (based on the afore-mentioned evolution in three-steps) improves both some locality-means and the internal consistency of the data. Therefore, reasonably-constrained sequential restoration becomes essential to reconstruct the actual history of superposed folding areas.

Theory of retrieving orientation-resolved molecular information using time-domain rotational coherence spectroscopy

NASA Astrophysics Data System (ADS)

Wang, Xu; Le, Anh-Thu; Zhou, Zhaoyan; Wei, Hui; Lin, C. D.

2017-08-01

We provide a unified theoretical framework for recently emerging experiments that retrieve fixed-in-space molecular information through time-domain rotational coherence spectroscopy. Unlike a previous approach by Makhija et al. (V. Makhija et al., arXiv:1611.06476), our method can be applied to the retrieval of both real-valued (e.g., ionization yield) and complex-valued (e.g., induced dipole moment) molecular response information. It is also a direct retrieval method without using iterations. We also demonstrate that experimental parameters, such as the fluence of the aligning laser pulse and the rotational temperature of the molecular ensemble, can be quite accurately determined using a statistical method.

[Tl(III)(dota)](-): An Extraordinarily Robust Macrocyclic Complex.

PubMed

Fodor, Tamás; Bányai, István; Bényei, Attila; Platas-Iglesias, Carlos; Purgel, Mihály; Horváth, Gábor L; Zékány, László; Tircsó, Gyula; Tóth, Imre

2015-06-01

The X-ray structure of {C(NH2)3}[Tl(dota)]·H2O shows that the Tl(3+) ion is deeply buried in the macrocyclic cavity of the dota(4-) ligand (1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetate) with average Tl-N and Tl-O distances of 2.464 and 2.365 Å, respectively. The metal ion is directly coordinated to the eight donor atoms of the ligand, which results in a twisted square antiprismatic (TSAP') coordination around Tl(3+). A multinuclear (1)H, (13)C, and (205)Tl NMR study combined with DFT calculations confirmed the TSAP' structure of the complex in aqueous solution, which exists as the Λ(λλλλ)/Δ(δδδδ) enantiomeric pair. (205)Tl NMR spectroscopy allowed the protonation constant associated with the protonation of the complex according to [Tl(dota)](-) + H(+) ⇆ [Tl(Hdota)] to be determined, which turned out to be pK(H)Tl(dota) = 1.4 ± 0.1. [Tl(dota)](-) does not react with Br(-), even when using an excess of the anion, but it forms a weak mixed complex with cyanide, [Tl(dota)](-) + CN(-) ⇆ [Tl(dota)(CN)](2-), with an equilibrium constant of Kmix = 6.0 ± 0.8. The dissociation of the [Tl(dota)](-) complex was determined by UV-vis spectrophotometry under acidic conditions using a large excess of Br(-), and it was found to follow proton-assisted kinetics and to take place very slowly (∼10 days), even in 1 M HClO4, with the estimated half-life of the process being in the 10(9) h range at neutral pH. The solution dynamics of [Tl(dota)](-) were investigated using (13)C NMR spectroscopy and DFT calculations. The (13)C NMR spectra recorded at low temperature (272 K) point to C4 symmetry of the complex in solution, which averages to C4v as the temperature increases. This dynamic behavior was attributed to the Λ(λλλλ) ↔ Δ(δδδδ) enantiomerization process, which involves both the inversion of the macrocyclic unit and the rotation of the pendant arms. According to our calculations, the arm-rotation process limits the Λ(λλλλ) ↔ Δ(δδδδ) interconversion.

Three-dimensional computer simulation of radiostereometric analysis (RSA) in distal radius fractures.

PubMed

Madanat, Rami; Moritz, Niko; Aro, Hannu T

2007-01-01

Physical phantom models have conventionally been used to determine the accuracy and precision of radiostereometric analysis (RSA) in various orthopaedic applications. Using a phantom model of a fracture of the distal radius it has previously been shown that RSA is a highly accurate and precise method for measuring both translation and rotation in three-dimensions (3-D). The main shortcoming of a physical phantom model is its inability to mimic complex 3-D motion. The goal of this study was to create a realistic computer model for preoperative planning of RSA studies and to test the accuracy of RSA in measuring complex movements in fractures of the distal radius using this new model. The 3-D computer model was created from a set of tomographic scans. The simulation of the radiographic imaging was performed using ray-tracing software (POV-Ray). RSA measurements were performed according to standard protocol. Using a two-part fracture model (AO/ASIF type A2), it was found that for simple movements in one axis, translations in the range of 25microm-2mm could be measured with an accuracy of +/-2microm. Rotations ranging from 16 degrees to 2 degrees could be measured with an accuracy of +/-0.015 degrees . Using a three-part fracture model the corresponding values of accuracy were found to be +/-4microm and +/-0.031 degrees for translation and rotation, respectively. For complex 3-D motion in a three-part fracture model (AO/ASIF type C1) the accuracy was +/-6microm for translation and +/-0.120 degrees for rotation. The use of 3-D computer modelling can provide a method for preoperative planning of RSA studies in complex fractures of the distal radius and in other clinical situations in which the RSA method is applicable.

New coordination compounds of Cr(III) used in leather tanning

NASA Astrophysics Data System (ADS)

Crudu, Marian; Sibiescu, Doina; Rosca, Ioan; Sutiman, Daniel; Vizitiu, Mihaela; Apostolescu, Gabriela

2009-01-01

Some new coordination compounds of Cr(III) using as ligand N-hydroxy - succinimide, were obtained and studied. The combination ratio, central atom: ligand were 1:1; 1:2 and 1:3. The new complex compounds were studied using UV-Vis spectroscopy, conductance and pH measurements. The studies of obtaining and of stability of the new compounds were accomplished in aqueous solutions using methods characteristic for coordination compounds: conductance and pH measurements. The combination ratios and the stability constants were determined with methods characteristic for studies in solutions.

Thermodynamic stability and relaxation studies of small, triaza-macrocyclic Mn(II) chelates.

PubMed

de Sá, Arsénio; Bonnet, Célia S; Geraldes, Carlos F G C; Tóth, Éva; Ferreira, Paula M T; André, João P

2013-04-07

Due to its favorable relaxometric properties, Mn(2+) is an appealing metal ion for magnetic resonance imaging (MRI) contrast agents. This paper reports the synthesis and characterization of three new triazadicarboxylate-type ligands and their Mn(2+) chelates (NODAHep, 1,4,7-triazacyclononane-1,4-diacetate-7-heptanil; NODABA, 1,4,7-triazacyclononane-1,4-diacetate-7-benzoic acid; and NODAHA, 1,4,7-triazacyclononane-1,4-diacetate-7-hexanoic acid). The protonation constants of the ligands and the stability constants of the chelates formed with Mn(2+) and the endogenous Zn(2+) ion have been determined by potentiometry. In overall, the thermodynamic stability of the chelates is lower than that of the corresponding NOTA analogues (NOTA = 1,4,7-triazacyclononane-1,4,7-triacetate), consistent with the decreased number of coordinating carboxylate groups. Variable temperature (1)H NMRD and (17)O NMR measurements have been performed on the paramagnetic chelates to provide information on the water exchange rates and the rotational dynamics. The values of the (17)O chemical shifts are consistent with the presence of one water molecule in the first coordination sphere of Mn(2+). The three complexes are in the slow to intermediate regime for the water exchange rate, and they all display relatively high rotational correlation times, which explain the relaxivity values between 4.7 and 5.8 mM(-1) s(-1) (20 MHz and 298 K). These relaxivities are higher than expected for Mn(2+) chelates of such size and comparable to those of small monohydrated Gd(3+) complexes. The amphiphilic [Mn(NODAHep)] forms micelles above 22 mM (its critical micellar concentration was determined by relaxometry and fluorescence), and interacts with HSA via its alkylic carbon chain providing a 60% relaxivity increase at 20 MHz due to a longer tumbling time.

Partial differential equations of 3D boundary layer and their numerical solutions in turbomachinery

NASA Astrophysics Data System (ADS)

Zhang, Guoqing; Hua, Yaonan; Wu, Chung-Hua

1991-08-01

This paper studies the 3D boundary layer equations (3DBLE) and their numerical solutions in turbomachinery: (1) the general form of 3DBLE in turbomachines with rotational and curvature effects are derived under the semiorthogonal coordinate system, in which the normal pressure gradient is not equal to zero; (2) the method of solution of the 3DBLE is discussed; (3) the 3D boundary layers on the rotating blade surface, IGV endwall, rotor endwall (with a relatively moving boundary) are numerically solved, and the predicted data correlates well with the measured data; and (4) the comparison is made between the numerical results of 3DBLE with and without normal pressure gradient.

Instantons re-examined: dynamical tunneling and resonant tunneling.

PubMed

Le Deunff, Jérémy; Mouchet, Amaury

2010-04-01

Starting from trace formulas for the tunneling splittings (or decay rates) analytically continued in the complex time domain, we obtain explicit semiclassical expansions in terms of complex trajectories that are selected with appropriate complex-time paths. We show how this instantonlike approach, which takes advantage of an incomplete Wick rotation, accurately reproduces tunneling effects not only in the usual double-well potential but also in situations where a pure Wick rotation is insufficient, for instance dynamical tunneling or resonant tunneling. Even though only one-dimensional autonomous Hamiltonian systems are quantitatively studied, we discuss the relevance of our method for multidimensional and/or chaotic tunneling.

Nonuniformity of the Earth's rotation and the motion of the poles

NASA Technical Reports Server (NTRS)

Sidorenkov, N. S.

1983-01-01

The study of the nonuniformity of the Earth's rotation and the motion of the poles has great practical and theoretical significance. This study makes it possible to determine the coordinates of celestial and terrestrial objects, and to gain information in many domains of earth science. This paper reviews studies of rotation nonuniformity and polar motion, giving attention to astronomical data; the nature of periodic oscillations of the Earth's rotation; the nature of long-period variations of the Earth's rotation rate; and the use of Earth-rotation data in hydrometeorology.

Rotational spectroscopy with an optical centrifuge.

PubMed

Korobenko, Aleksey; Milner, Alexander A; Hepburn, John W; Milner, Valery

2014-03-07

We demonstrate a new spectroscopic method for studying electronic transitions in molecules with extremely broad range of angular momentum. We employ an optical centrifuge to create narrow rotational wave packets in the ground electronic state of (16)O2. Using the technique of resonance-enhanced multi-photon ionization, we record the spectrum of multiple ro-vibrational transitions between X(3)Σg(-) and C(3)Πg electronic manifolds of oxygen. Direct control of rotational excitation, extending to rotational quantum numbers as high as N ≳ 120, enables us to interpret the complex structure of rotational spectra of C(3)Πg beyond thermally accessible levels.

Automatic pose correction for image-guided nonhuman primate brain surgery planning

NASA Astrophysics Data System (ADS)

Ghafurian, Soheil; Chen, Antong; Hines, Catherine; Dogdas, Belma; Bone, Ashleigh; Lodge, Kenneth; O'Malley, Stacey; Winkelmann, Christopher T.; Bagchi, Ansuman; Lubbers, Laura S.; Uslaner, Jason M.; Johnson, Colena; Renger, John; Zariwala, Hatim A.

2016-03-01

Intracranial delivery of recombinant DNA and neurochemical analysis in nonhuman primate (NHP) requires precise targeting of various brain structures via imaging derived coordinates in stereotactic surgeries. To attain targeting precision, the surgical planning needs to be done on preoperative three dimensional (3D) CT and/or MR images, in which the animals head is fixed in a pose identical to the pose during the stereotactic surgery. The matching of the image to the pose in the stereotactic frame can be done manually by detecting key anatomical landmarks on the 3D MR and CT images such as ear canal and ear bar zero position. This is not only time intensive but also prone to error due to the varying initial poses in the images which affects both the landmark detection and rotation estimation. We have introduced a fast, reproducible, and semi-automatic method to detect the stereotactic coordinate system in the image and correct the pose. The method begins with a rigid registration of the subject images to an atlas and proceeds to detect the anatomical landmarks through a sequence of optimization, deformable and multimodal registration algorithms. The results showed similar precision (maximum difference of 1.71 in average in-plane rotation) to a manual pose correction.

Propagation Velocity of Solid Earth Tides

NASA Astrophysics Data System (ADS)

Pathak, S.

2017-12-01

One of the significant considerations in most of the geodetic investigations is to take into account the outcome of Solid Earth tides on the location and its consequent impact on the time series of coordinates. In this research work, the propagation velocity resulting from the Solid Earth tides between the Indian stations is computed. Mean daily coordinates for the stations have been computed by applying static precise point positioning technique for a day. The computed coordinates are used as an input for computing the tidal displacements at the stations by Gravity method along three directions at 1-minute interval for 24 hours. Further the baseline distances are computed between four Indian stations. Computation of the propagation velocity for Solid Earth tides can be done by the virtue of study of the concurrent effect of it in-between the stations of identified baseline distance along with the time consumed by the tides for reaching from one station to another. The propagation velocity helps in distinguishing the impact at any station if the consequence at a known station for a specific time-period is known. Thus, with the knowledge of propagation velocity, the spatial and temporal effects of solid earth tides can be estimated with respect to a known station. As theoretically explained, the tides generated are due to the position of celestial bodies rotating about Earth. So the need of study is to observe the correlation of propagation velocity with the rotation speed of the Earth. The propagation velocity of Solid Earth tides comes out to be in the range of 440-470 m/s. This velocity comes out to be in a good agreement with the Earth's rotation speed.

The Athena Astrophysical MHD Code in Cylindrical Geometry

NASA Astrophysics Data System (ADS)

Skinner, M. A.; Ostriker, E. C.

2011-10-01

We have developed a method for implementing cylindrical coordinates in the Athena MHD code (Skinner & Ostriker 2010). The extension has been designed to alter the existing Cartesian-coordinates code (Stone et al. 2008) as minimally and transparently as possible. The numerical equations in cylindrical coordinates are formulated to maintain consistency with constrained transport, a central feature of the Athena algorithm, while making use of previously implemented code modules such as the eigensystems and Riemann solvers. Angular-momentum transport, which is critical in astrophysical disk systems dominated by rotation, is treated carefully. We describe modifications for cylindrical coordinates of the higher-order spatial reconstruction and characteristic evolution steps as well as the finite-volume and constrained transport updates. Finally, we have developed a test suite of standard and novel problems in one-, two-, and three-dimensions designed to validate our algorithms and implementation and to be of use to other code developers. The code is suitable for use in a wide variety of astrophysical applications and is freely available for download on the web.

Broadband Microwave Spectroscopy as a Tool to Study the Structures of Odorant Molecules and Weakly Bound Complexes in the Gas Phase

NASA Astrophysics Data System (ADS)

Zinn, Sabrina; Betz, Thomas; Medcraft, Chris; Schnell, Melanie

2015-06-01

The rotational spectrum of trans-cinnamaldehyde ((2E)-3-phenylprop-2-enal) has been obtained with chirped-pulse microwave spectroscopy in the frequency range of 2 - 8.5 GHz. The odorant molecule is the essential component in cinnamon oil and causes the characteristic smell. In the measured high-resolution spectrum, we were able to assign the rotational spectra of two conformers of trans-cinnamaldehyde as well as all singly 13C-substituted species of the lowest-energy conformer in natural abundance. Two different methods were used to determine the structure from the rotational constants, which will be compared within this contribution. In addition, the current progress of studying ether-alcohol complexes, aiming at an improved understanding of the interplay between hydrogen bonding and dispersion interaction, will be reported. Here, a special focus is placed on the complexes of diphenylether with small aliphatic alcohols.

Milestone Deliverable: FY18-Q1: Deploy production sliding mesh capability with linear solver benchmarking.

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

Domino, Stefan P.

2017-12-01

This milestone was focused on deploying and verifying a “sliding-mesh interface,” and establishing baseline timings for blade-resolved simulations of a sub-MW-scale turbine. In the ExaWind project, we are developing both sliding-mesh and overset-mesh approaches for handling the rotating blades in an operating wind turbine. In the sliding-mesh approach, the turbine rotor and its immediate surrounding fluid are captured in a “disk” that is embedded in the larger fluid domain. The embedded fluid is simulated in a coordinate system that rotates with the rotor. It is important that the coupling algorithm (and its implementation) between the rotating and inertial discrete modelsmore » maintains the accuracy of the numerical methods on either side of the interface, i.e., the interface is “design order.”« less

Horizontal high speed stacking for batteries with prismatic cans

DOEpatents

Bartos, Andrew L.; Lin, Yhu-Tin; Turner, III, Raymond D.

2016-06-14

A system and method for stacking battery cells or related assembled components. Generally planar, rectangular (prismatic-shaped) battery cells are moved from an as-received generally vertical stacking orientation to a generally horizontal stacking orientation without the need for robotic pick-and-place equipment. The system includes numerous conveyor belts that work in cooperation with one another to deliver, rotate and stack the cells or their affiliated assemblies. The belts are outfitted with components to facilitate the cell transport and rotation. The coordinated movement between the belts and the components promote the orderly transport and rotation of the cells from a substantially vertical stacking orientation into a substantially horizontal stacking orientation. The approach of the present invention helps keep the stacked assemblies stable so that subsequent assembly steps--such as compressing the cells or attaching electrical leads or thermal management components--may proceed with a reduced chance of error.

ESR, spectroscopic, and quantum-chemical studies on the electronic structures of complexes formed by Cu(I) with radicals (in Russian)

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

Gritsan, N.P.; Usov, O.M.; Shokhirev, N.V.

1986-07-01

The optical and ESR spectra have been examined for complexes of Cu(I) with various radicals, which contain various numbers of Cl/sup -/ ions in the central-atom coordination sphere. The spin-Hamiltonian parameters have been determined for all these radical complexes, and the observed ESR spectra have been compared with those calculated with allowance for second-order effects. The observed values for the isotropic and anisotropic components of the HFI constant from the central ion have been used to estimate the contributions from the 4s and 3d/sup 2//sub z/ orbitals of the copper ion to the unpaired-electron MO. Quantum-chemical calculations have been performedmore » by the INDO method on the electronic structures and geometries of complexes formed by CH/sub 2/OH with Cu(I) for various Cl/sup -/ contents in the coordination sphere. The radical is coordinated by the ..pi.. orbital on the carbon atom, and the stabilities of the radical complexes decrease as the number of Cl/sup -/ ions in the coordination sphere increases. A geometry close to planar for the CuCl/sub 4//sup 3 -/ fragment in a complex containing four Cl/sup -/ ions.« less

Measurement of M²-Curve for Asymmetric Beams by Self-Referencing Interferometer Wavefront Sensor.

PubMed

Du, Yongzhao

2016-11-29

For asymmetric laser beams, the values of beam quality factor M x 2 and M y 2 are inconsistent if one selects a different coordinate system or measures beam quality with different experimental conditionals, even when analyzing the same beam. To overcome this non-uniqueness, a new beam quality characterization method named as M²-curve is developed. The M²-curve not only contains the beam quality factor M x 2 and M y 2 in the x -direction and y -direction, respectively; but also introduces a curve of M x α 2 versus rotation angle α of coordinate axis. Moreover, we also present a real-time measurement method to demonstrate beam propagation factor M²-curve with a modified self-referencing Mach-Zehnder interferometer based-wavefront sensor (henceforth SRI-WFS). The feasibility of the proposed method is demonstrated with the theoretical analysis and experiment in multimode beams. The experimental results showed that the proposed measurement method is simple, fast, and a single-shot measurement procedure without movable parts.

Measurement of M2-Curve for Asymmetric Beams by Self-Referencing Interferometer Wavefront Sensor

PubMed Central

Du, Yongzhao

2016-01-01

For asymmetric laser beams, the values of beam quality factor Mx2 and My2 are inconsistent if one selects a different coordinate system or measures beam quality with different experimental conditionals, even when analyzing the same beam. To overcome this non-uniqueness, a new beam quality characterization method named as M2-curve is developed. The M2-curve not only contains the beam quality factor Mx2 and My2 in the x-direction and y-direction, respectively; but also introduces a curve of Mxα2 versus rotation angle α of coordinate axis. Moreover, we also present a real-time measurement method to demonstrate beam propagation factor M2-curve with a modified self-referencing Mach-Zehnder interferometer based-wavefront sensor (henceforth SRI-WFS). The feasibility of the proposed method is demonstrated with the theoretical analysis and experiment in multimode beams. The experimental results showed that the proposed measurement method is simple, fast, and a single-shot measurement procedure without movable parts. PMID:27916845

Single camera photogrammetry system for EEG electrode identification and localization.

PubMed

Baysal, Uğur; Sengül, Gökhan

2010-04-01

In this study, photogrammetric coordinate measurement and color-based identification of EEG electrode positions on the human head are simultaneously implemented. A rotating, 2MP digital camera about 20 cm above the subject's head is used and the images are acquired at predefined stop points separated azimuthally at equal angular displacements. In order to realize full automation, the electrodes have been labeled by colored circular markers and an electrode recognition algorithm has been developed. The proposed method has been tested by using a plastic head phantom carrying 25 electrode markers. Electrode locations have been determined while incorporating three different methods: (i) the proposed photogrammetric method, (ii) conventional 3D radiofrequency (RF) digitizer, and (iii) coordinate measurement machine having about 6.5 mum accuracy. It is found that the proposed system automatically identifies electrodes and localizes them with a maximum error of 0.77 mm. It is suggested that this method may be used in EEG source localization applications in the human brain.

Estimating the accuracy of the technique of reconstructing the rotational motion of a satellite based on the measurements of its angular velocity and the magnetic field of the Earth

NASA Astrophysics Data System (ADS)

Belyaev, M. Yu.; Volkov, O. N.; Monakhov, M. I.; Sazonov, V. V.

2017-09-01

The paper has studied the accuracy of the technique that allows the rotational motion of the Earth artificial satellites (AES) to be reconstructed based on the data of onboard measurements of angular velocity vectors and the strength of the Earth magnetic field (EMF). The technique is based on kinematic equations of the rotational motion of a rigid body. Both types of measurement data collected over some time interval have been processed jointly. The angular velocity measurements have been approximated using convenient formulas, which are substituted into the kinematic differential equations for the quaternion that specifies the transition from the body-fixed coordinate system of a satellite to the inertial coordinate system. Thus obtained equations represent a kinematic model of the rotational motion of a satellite. The solution of these equations, which approximate real motion, has been found by the least-square method from the condition of best fitting between the data of measurements of the EMF strength vector and its calculated values. The accuracy of the technique has been estimated by processing the data obtained from the board of the service module of the International Space Station ( ISS). The reconstruction of station motion using the aforementioned technique has been compared with the telemetry data on the actual motion of the station. The technique has allowed us to reconstruct the station motion in the orbital orientation mode with a maximum error less than 0.6° and the turns with a maximal error of less than 1.2°.

Crystal structures of two mononuclear complexes of terbium(III) nitrate with the tripodal alcohol 1,1,1-tris-(hy-droxy-meth-yl)propane.

PubMed

Gregório, Thaiane; Giese, Siddhartha O K; Nunes, Giovana G; Soares, Jaísa F; Hughes, David L

2017-02-01

Two new mononuclear cationic complexes in which the Tb III ion is bis-chelated by the tripodal alcohol 1,1,1-tris-(hy-droxy-meth-yl)propane (H 3 L Et , C 6 H 14 O 3 ) were prepared from Tb(NO 3 ) 3 ·5H 2 O and had their crystal and mol-ecular structures solved by single-crystal X-ray diffraction analysis after data collection at 100 K. Both products were isolated in reasonable yields from the same reaction mixture by using different crystallization conditions. The higher-symmetry complex dinitratobis[1,1,1-tris-(hy-droxy-meth-yl)propane]-terbium(III) nitrate di-meth-oxy-ethane hemisolvate, [Tb(NO 3 ) 2 (H 3 L Et ) 2 ]NO 3 ·0.5C 4 H 10 O 2 , 1 , in which the lanthanide ion is 10-coordinate and adopts an s -bicapped square-anti-prismatic coordination geometry, contains two bidentate nitrate ions bound to the metal atom; another nitrate ion functions as a counter-ion and a half-mol-ecule of di-meth-oxy-ethane (completed by a crystallographic twofold rotation axis) is also present. In product aqua-nitratobis[1,1,1-tris-(hy-droxy-meth-yl)propane]-terbium(III) dinitrate, [Tb(NO 3 )(H 3 L Et ) 2 (H 2 O)](NO 3 ) 2 , 2 , one bidentate nitrate ion and one water mol-ecule are bound to the nine-coordinate terbium(III) centre, while two free nitrate ions contribute to charge balance outside the tricapped trigonal-prismatic coordination polyhedron. No free water mol-ecule was found in either of the crystal structures and, only in the case of 1 , di-meth-oxy-ethane acts as a crystallizing solvent. In both mol-ecular structures, the two tripodal ligands are bent to one side of the coordination sphere, leaving room for the anionic and water ligands. In complex 2 , the methyl group of one of the H 3 L Et ligands is disordered over two alternative orientations. Strong hydrogen bonds, both intra- and inter-molecular, are found in the crystal structures due to the number of different donor and acceptor groups present.

Sex differences in mental rotation with polygons of different complexity: Do men utilize holistic processes whereas women prefer piecemeal ones?

PubMed

Heil, Martin; Jansen-Osmann, Petra

2008-05-01

Sex differences in mental rotation were investigated as a function of stimulus complexity with a sample size of N = 72. Replicating earlier findings with polygons, mental rotation was faster for males than for females, and reaction time increased with more complex polygons. Additionally, sex differences increased for complex polygons. Most importantly, however, mental rotation speed decreased with increasing complexity for women but did not change for men. Thus, the sex effects reflect a difference in strategy, with women mentally rotating the polygons in an analytic, piecemeal fashion and men using a holistic mode of mental rotation.

Analysis of Fractal Parameters of the Lunar Surface

NASA Astrophysics Data System (ADS)

Nefedyev, Yuri; Petrova, Natalia; Andreev, Alexey; Demina, Natalya; Demin, Sergey

2016-07-01

Analysis of complex selenographic systems is a complicatedissue. This fully applies to the lunar topography. In this report a new method of the comparative reliable estimation of thelunar mapsdata is represented. The estimation was made by the comparison of high-altitude lines using the fractal analysis. The influence of the lunar macrofigure variances were determined by the method of fractal dimensions comparison. It should be noted the investigations of the lunar figure and rotation implystudy itsmarginal zone charts constructionwith various methods and this is traditionally carried out at the Engelhardt Astronomical Observatory (EAO). In particular this research is important for lunar occultations reductions and on the basis of that it is possible to solve a number of astrometric and astrophysical problems. By now the highly accurate theories of the lunar movement have been obtained and stars coordinates have been determined on the basis of space measurements with the several multiarcseconds accuracy but there are factors highly influencingon the accuracy of the results of these observations. They are: exactitude of the occultation moment recording, errors of the stars coordinates, accuracy of lunar ephemeris positions and unreliability of lunar marginal zone charts. Therefore difficulties arise during the reduction process of lunar occultations by the reason of irregularities of lunar limb. Existing charts of the lunar marginal zone have some defects. The researching of lunar marginal zone maps is very difficult. First of all, it concernsthe reliability of maps data. To resolve this task thecomparison method in which the structure of the high-altitude lines of data appropriated with identical lunar coordinates can used. However, such comparison requires a lot of calculations. In addition there is a large number of the marginal zone maps constructed by different methods and the accuracy of their data causes many questions. In other words, the lunar relief has a very complex structure and traditional research methods are unacceptable. After considering this, it was decided to use the method of fractal dimensionsd comparisons. For this purpose lunar marginal zone maps made in the celestial coordinate system (maps N1) and oneconstructed on the basis of data obtained from heliometric observations with taking into account thefirst model of the figure of the Moon given by Jakovkin (maps N2) were taken. The charts contain isohypses of the lunar marginal zone extending over 10" on both sides of the mean position of the limb line. In order to find thevariations of irregularities for thelimb points above the mean level of lunar surface werecomputed the position angles of this pointsP (reckoned from the centre of the Moon's disc) and D coordinates. This coordinates introduced by Hayn: P is the selenocentric longitude reckoned along the mean limb from the north pole of the Moon, like the position angles, and D is the latitude counted positively for that part of the disc that is nearer to the observer. Thus the data of our studies was obtained by identical types. Then the first, segments of a lunar marginal zone for every 45" on P were considered. For each segment profile of the surface for a constant D were constructed with a step of 2". Thus 80 profiles were obtained. Secondly the fractal dimensions d for each considered structure was defined. Third the obtained values d werecompared with the othersmaps considered in this work. The obtained results show some well agreement between the mean fractal dimensions for maps N1 and N2. Thus it can be concluded that the using of fractal method for lunar maps analysis to determine the accuracy of the presented to themdata give good results. The work was supported by grants RFBR 15-02-01638-a, 16-32-60071-mol-dk-a and 16-02-00496-a.

Coordinated Control of Three-Dimensional Components of Smooth Pursuit to Rotating and Translating Textures.

PubMed

Edinger, Janick; Pai, Dinesh K; Spering, Miriam

2017-01-01

The neural control of pursuit eye movements to visual textures that simultaneously translate and rotate has largely been neglected. Here we propose that pursuit of such targets-texture pursuit-is a fully three-dimensional task that utilizes all three degrees of freedom of the eye, including torsion. Head-fixed healthy human adults (n = 8) tracked a translating and rotating random dot pattern, shown on a computer monitor, with their eyes. Horizontal, vertical, and torsional eye positions were recorded with a head-mounted eye tracker. The torsional component of pursuit is a function of the rotation of the texture, aligned with its visual properties. We observed distinct behaviors between those trials in which stimulus rotation was in the same direction as that of a rolling ball ("natural") in comparison to those with the opposite rotation ("unnatural"): Natural rotation enhanced and unnatural rotation reversed torsional velocity during pursuit, as compared to torsion triggered by a nonrotating random dot pattern. Natural rotation also triggered pursuit with a higher horizontal velocity gain and fewer and smaller corrective saccades. Furthermore, we show that horizontal corrective saccades are synchronized with torsional corrective saccades, indicating temporal coupling of horizontal and torsional saccade control. Pursuit eye movements have a torsional component that depends on the visual stimulus. Horizontal and torsional eye movements are separated in the motor periphery. Our findings suggest that translational and rotational motion signals might be coordinated in descending pursuit pathways.

Studies of superresolution range-Doppler imaging

NASA Astrophysics Data System (ADS)

Zhu, Zhaoda; Ye, Zhenru; Wu, Xiaoqing; Yin, Jun; She, Zhishun

1993-02-01

This paper presents three superresolution imaging methods, including the linear prediction data extrapolation DFT (LPDEDFT), the dynamic optimization linear least squares (DOLLS), and the Hopfield neural network nonlinear least squares (HNNNLS). Live data of a metalized scale model B-52 aircraft, mounted on a rotating platform in a microwave anechoic chamber, have in this way been processed, as has a flying Boeing-727 aircraft. The imaging results indicate that, compared to the conventional Fourier method, either higher resolution for the same effective bandwidth of transmitted signals and total rotation angle in imaging, or equal-quality images from smaller bandwidth and total rotation, angle may be obtained by these superresolution approaches. Moreover, these methods are compared in respect of their resolution capability and computational complexity.

Advances in Molecular Rotational Spectroscopy for Applied Science

NASA Astrophysics Data System (ADS)

Harris, Brent; Fields, Shelby S.; Pulliam, Robin; Muckle, Matt; Neill, Justin L.

2017-06-01

Advances in chemical sensitivity and robust, solid-state designs for microwave/millimeter-wave instrumentation compel the expansion of molecular rotational spectroscopy as research tool into applied science. It is familiar to consider molecular rotational spectroscopy for air analysis. Those techniques for molecular rotational spectroscopy are included in our presentation of a more broad application space for materials analysis using Fourier Transform Molecular Rotational Resonance (FT-MRR) spectrometers. There are potentially transformative advantages for direct gas analysis of complex mixtures, determination of unknown evolved gases with parts per trillion detection limits in solid materials, and unambiguous chiral determination. The introduction of FT-MRR as an alternative detection principle for analytical chemistry has created a ripe research space for the development of new analytical methods and sampling equipment to fully enable FT-MRR. We present the current state of purpose-built FT-MRR instrumentation and the latest application measurements that make use of new sampling methods.

Book Review:

NASA Astrophysics Data System (ADS)

Ernst, Frederick J.

2007-06-01

Shortly after Einstein published his general theory of relativity, the spherically symmetric solution of the vacuum field equations was discovered by Karl Schwarzschild, while Hermann Weyl showed that from any axisymmetric solution ψ of the Laplace equation ∇²ψ = 0 (satisfying appropriate boundary conditions) the metric tensor of a static axisymmetric vacuum spacetime can be constructed. In particular, the Schwarzschild solution corresponds to a rather trivial solution of Laplace's equation expressed in terms of prolate spheroidal coordinates. It took about 45 years before Roy Kerr discovered what he called the 'rotating Schwarzschild solution', and an additional five years before I established that from any complex axisymmetric solution \\E of the nonlinear equation (\\Re E)\

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

Jin, Xin; Zhou, Pei; Zheng, Chunying

A copper complex ([Cu(py){sub 2}(L){sub 2}]·2CH{sub 3}OH){sub n} (HL=(E)-3-(3-hydroxyl-phenyl)-acrylic acid) (1) with acrylic acid ligand was synthesized and structurally analyzed by IR, elemental analysis, TGA and the single-crystal X-ray diffraction methods. It is the first time to find that phenolic hydroxyl of L coordinates to Cu(II). Complex 1 exhibits 1D chain by a double-bridge of ligands, and the 3D supramolecular framework in complex 1 is constructed by π–π stacking interactions and van der Waals Contacts among the 1D chains. The magnetic properties of complex 1 have been studied. - Graphical abstract: A copper complex based on (E)-3-(3-hydroxyl-phenyl)-acrylic acid in amore » novel coordinated way was synthesized and a ferromagnetic exchange interactions between neighboring Cu(II) ions has be achieved. - Highlights: • A new copper complex with acrylic acid ligand was synthesized and analyzed. • We find the phenolic hydroxyl of MCA ligand coordinates to metal ion firstly. • A ferromagnetic exchange interactions between Cu(II) ions has been achieved.« less

WE-DE-BRA-03: Construction of An Ultrasound Guidance Platform for Image-Guided Radiotherapy with the Intent to Treat Transitional Cell Carcinoma

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

Sick, J; Rancilio, N; Fulkerson, C

Purpose: Ultrasound (US) is a noninvasive, nonradiographic imaging technique with high spatial and temporal resolution that can be used for localizing soft-tissue structures and tumors in real-time during radiotherapy (inter- and intra-fraction). A detailed methodology integrating 3D-US within RT is presented. This method is easier to adopt into current treatment protocol than current US based systems and reduces user variability for image acquisition, thus eliminating transducer induced changes that limit CT planning system. Methods: We designed an in-house integrated US manipulator and platform to relate CT, 3D-US and linear accelerator coordinate systems. To validate the platform, an agar-based phantom withmore » measured densities and speed-of-sound consistent with tissues surrounding the bladder, was rotated (0–45°) resulting in translations (up to 55mm) relative to the CT and US coordinate systems. After acquiring and integrating CT and US images into the treatment planning system, US-to-US and US-to-CT images were co-registered to re-align the phantom relative to the linear accelerator. Errors in the transformation matrix components were calculate to determine precision of this method under different patient positions. Results: Statistical errors from US-US registrations for different patient orientations ranged from 0.06–1.66mm for x, y, and z translational components, and 0.00–1.05° for rotational components. Statistical errors from US-CT registrations were 0.23–1.18mm for the x, y and z translational components, and 0.08–2.52° for the rotational components. Conclusion: Based on our result, this is consistent with currently used techniques for positioning prostate patients if couch re-positioning is less than a 5 degree rotation. We are now testing this on a dog patient to obtain both inter and intra-fractional positional errors. Additional design considerations include the future use of ultrasound-based functionality (photoacoustics, radioacoustics, Doppler) to monitor blood flow and hypoxia and/or in-vivo dosimetry for applications in other therapeutic techniques, such as hyperthermia, anti-angiogenesis, and particle therapy.« less

Random Positional Variation Among the Skull, Mandible, and Cervical Spine With Treatment Progression During Head-and-Neck Radiotherapy

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

Ahn, Peter H.; Ahn, Andrew I.; Lee, C. Joe

2009-02-01

Purpose: With 54{sup o} of freedom from the skull to mandible to C7, ensuring adequate immobilization for head-and-neck radiotherapy (RT) is complex. We quantify variations in skull, mandible, and cervical spine movement between RT sessions. Methods and Materials: Twenty-three sequential head-and-neck RT patients underwent serial computed tomography. Patients underwent planned rescanning at 11, 22, and 33 fractions for a total of 93 scans. Coordinates of multiple bony elements of the skull, mandible, and cervical spine were used to calculate rotational and translational changes of bony anatomy compared with the original planning scan. Results: Mean translational and rotational variations on rescanningmore » were negligible, but showed a wide range. Changes in scoliosis and lordosis of the cervical spine between fractions showed similar variability. There was no correlation between positional variation and fraction number and no strong correlation with weight loss or skin separation. Semi-independent rotational and translation movement of the skull in relation to the lower cervical spine was shown. Positioning variability measured by means of vector displacement was largest in the mandible and lower cervical spine. Conclusions: Although only small overall variations in position between head-and-neck RT sessions exist on average, there is significant random variation in patient positioning of the skull, mandible, and cervical spine elements. Such variation is accentuated in the mandible and lower cervical spine. These random semirigid variations in positioning of the skull and spine point to a need for improved immobilization and/or confirmation of patient positioning in RT of the head and neck.« less

Method and apparatus for continuous annular electrochromatography

DOEpatents

Scott, Charles D.

1987-01-01

Separation of complex mixtures and solutions can be carried out using a method and apparatus for continuous annular electrochromatography. Solutes are diverted radially by an imposed electrical field as they move downward in a rotating chromatographic column.

Centrifugal compressor surge detecting method based on wavelet analysis of unsteady pressure fluctuations in typical stages

NASA Astrophysics Data System (ADS)

Izmaylov, R.; Lebedev, A.

2015-08-01

Centrifugal compressors are complex energy equipment. Automotive control and protection system should meet the requirements: of operation reliability and durability. In turbocompressors there are at least two dangerous areas: surge and rotating stall. Antisurge protecting systems usually use parametric or feature methods. As a rule industrial system are parametric. The main disadvantages of anti-surge parametric systems are difficulties in mass flow measurements in natural gas pipeline compressor. The principal idea of feature method is based on the experimental fact: as a rule just before the onset of surge rotating or precursor stall established in compressor. In this case the problem consists in detecting of unsteady pressure or velocity fluctuations characteristic signals. Wavelet analysis is the best method for detecting onset of rotating stall in spite of high level of spurious signals (rotating wakes, turbulence, etc.). This method is compatible with state of the art DSP systems of industrial control. Examples of wavelet analysis application for detecting onset of rotating stall in typical stages centrifugal compressor are presented. Experimental investigations include unsteady pressure measurement and sophisticated data acquisition system. Wavelet transforms used biorthogonal wavelets in Mathlab systems.

Polymer Directed Self-Assembly of pH-Responsive Antioxidant Nanoparticles

PubMed Central

Tang, Christina; Amin, Devang; Messersmith, Phillip B.; Anthony, John E.; Prud’homme, Robert K.

2015-01-01

We have developed pH-responsive, multifunctional nanoparticles based on encapsulation of an antioxidant, tannic acid (TA), using Flash NanoPrecipitation, a polymer directed self-assembly method. Formation of insoluble coordination complexes of tannic acid and iron during mixing drives nanoparticle assembly. Tuning the core material to polymer ratio, the size of the nanoparticles can be readily tuned between 50 and 265 nm. The resulting nanoparticle is pH-responsive, i.e. stable at pH 7.4 and soluble under acidic conditions due to the nature of the coordination complex. Further, the coordination complex can be coprecipitated with other hydrophobic materials such as therapeutics or imaging agents. For example, coprecipitation with a hydrophobic fluorescent dye creates fluorescent nanoparticles. In vitro, the nanoparticles have low cytotoxicity show antioxidant activity. Therefore, these particles may facilitate intracellular delivery of antioxidants. PMID:25760226

Synthesis, structure and catalytic activities of nickel(II) complexes bearing N4 tetradentate Schiff base ligand

NASA Astrophysics Data System (ADS)

Sarkar, Saikat; Nag, Sanat Kumar; Chattopadhyay, Asoke Prasun; Dey, Kamalendu; Islam, Sk. Manirul; Sarkar, Avijit; Sarkar, Sougata

2018-05-01

Two new nickel(II) complexes [Ni(L)Cl2] (1) and [Ni(L)(NCS)2] (2) of a neutral tetradentate mono-condensed Schiff base ligand, 3-(2-(2-aminoethylamino)ethylimino)butan-2-one oxime (L) have been synthesized and characterized using different physicochemical techniques e.g. elemental analyses, spectroscopic (IR, Electronic, NMR) methods, conductivity and molecular measurements. The crystal structure of complex (2) has been determined by using single crystal X-ray diffraction method and it suggests a distorted octahedral geometry around nickel(II) having a NiN6 coordinating atmosphere. The non-coordinated Osbnd H group on the ligand L remain engaged in H-bonding interactions with the S end of the coordinated thiocyanate moiety. These H-bonding interactions lead to Osbnd S separations of 3.132 Å and play prominent role in crystal packing. It is observed that the mononuclear units are glued together with such Osbnd H…S interactions and finally results in an 1D supramolecular sheet-like arrangement. DFT/TDDFT based theoretical calculations were also performed on the ligand and the complexes aiming at the accomplishment of idea regarding their optimized geometry, electronic transitions and the molecular energy levels. Finally the catalytic behavior of the complexes for oxidation of styrene has also been carried out. A variety of reaction conditions like the effect of solvent, effect of temperature and time as well as the effect of ratio of substrate to oxidant were thoroughly studied to judge the catalytic efficiency of the Ni(II) coordination entity.

Highly Luminescent Lanthanide Complexes of 1 Hydroxy-2-pyridinones

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

University of California, Berkeley; Lawrence National Laboratory; Raymond, Kenneth

2007-11-01

The synthesis, X-ray structure, stability, and photophysical properties of several trivalent lanthanide complexes formed from two differing bis-bidentate ligands incorporating either alkyl or alkyl ether linkages and featuring the 1-hydroxy-2-pyridinone (1,2-HOPO) chelate group in complex with Eu(III), Sm(III) and Gd(III) are reported. The Eu(III) complexes are among some of the best examples, pairing highly efficient emission ({Phi}{sub tot}{sup Eu} {approx} 21.5%) with high stability (pEu {approx} 18.6) in aqueous solution, and are excellent candidates for use in biological assays. A comparison of the observed behavior of the complexes with differing backbone linkages shows remarkable similarities, both in stability and photophysicalmore » properties. Low temperature photophysical measurements for a Gd(III) complex were also used to gain insight into the electronic structure, and were found to agree with corresponding TD-DFT calculations for a model complex. A comparison of the high resolution Eu(III) emission spectra in solution and from single crystals also revealed a more symmetric coordination geometry about the metal ion in solution due to dynamic rotation of the observed solid state structure.« less

Interaction of polyethyleneimine-anchored copper(II) complexes with tRNA studied by spectroscopy methods and biological activities.

PubMed

Lakshmipraba, Jagadeesan; Arunachalam, Sankaralingam; Gandi, Devadas A; Thirunalasundari, Thyagarajan; Vignesh, Sivanandham; James, Rathinam A

2017-05-01

Ultraviolet-visible, emission and circular dichroism spectroscopic methods were used in transfer RNA (tRNA) interaction studies performed for polyethyleneimine-copper(II) complexes [Cu(phen)(l-Tyr)BPEI]ClO 4 (where phen =1,10-phenanthroline, l-Tyr = l-tyrosine and BPEI = branched polyethyleneimine) with various degrees of coordination (x = 0.059, 0.149, 0.182) in the polymer chain. The results indicated that polyethyleneimine-copper(II) complexes bind with tRNA mostly through surface binding, although other binding modes, such as hydrogen bonding and van der Waals interactions, might also be present. Dye-exclusion, sulforhodamine B and 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide assays of a polyethyleneimine-copper(II) complex with a higher degree of coordination against different cancer cell lines proved that the complex exhibited cytotoxic specificity and a significant cancer cell inhibition rate. Antimicrobial screening showed activity against some human pathogens. Copyright © 2016 John Wiley & Sons, Ltd.

MO-FG-CAMPUS-JeP3-01: A Statistical Model for Analyzing the Rotational Error of Single Iso-Center Technique

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

Chang, J; Dept of Radiation Oncology, New York Weill Cornell Medical Ctr, New York, NY

Purpose: To develop a generalized statistical model that incorporates the treatment uncertainty from the rotational error of single iso-center technique, and calculate the additional PTV (planning target volume) margin required to compensate for this error. Methods: The random vectors for setup and additional rotation errors in the three-dimensional (3D) patient coordinate system were assumed to follow the 3D independent normal distribution with zero mean, and standard deviations σx, σy, σz, for setup error and a uniform σR for rotational error. Both random vectors were summed, normalized and transformed to the spherical coordinates to derive the chi distribution with 3 degreesmore » of freedom for the radical distance ρ. PTV margin was determined using the critical value of this distribution for 0.05 significant level so that 95% of the time the treatment target would be covered by ρ. The additional PTV margin required to compensate for the rotational error was calculated as a function of σx, σy, σz and σR. Results: The effect of the rotational error is more pronounced for treatments that requires high accuracy/precision like stereotactic radiosurgery (SRS) or stereotactic body radiotherapy (SBRT). With a uniform 2mm PTV margin (or σx =σy=σz=0.7mm), a σR=0.32mm will decrease the PTV coverage from 95% to 90% of the time, or an additional 0.2mm PTV margin is needed to prevent this loss of coverage. If we choose 0.2 mm as the threshold, any σR>0.3mm will lead to an additional PTV margin that cannot be ignored, and the maximal σR that can be ignored is 0.0064 rad (or 0.37°) for iso-to-target distance=5cm, or 0.0032 rad (or 0.18°) for iso-to-target distance=10cm. Conclusions: The rotational error cannot be ignored for high-accuracy/-precision treatments like SRS/SBRT, particularly when the distance between the iso-center and target is large.« less

Dynamic motion analysis of dart throwers motion visualized through computerized tomography and calculation of the axis of rotation.

PubMed

Edirisinghe, Y; Troupis, J M; Patel, M; Smith, J; Crossett, M

2014-05-01

We used a dynamic three-dimensional (3D) mapping method to model the wrist in dynamic unrestricted dart throwers motion in three men and four women. With the aid of precision landmark identification, a 3D coordinate system was applied to the distal radius and the movement of the carpus was described. Subsequently, with dynamic 3D reconstructions and freedom to position the camera viewpoint anywhere in space, we observed the motion pathways of all carpal bones in dart throwers motion and calculated its axis of rotation. This was calculated to lie in 27° of anteversion from the coronal plane and 44° of varus angulation relative to the transverse plane. This technique is a safe and a feasible carpal imaging method to gain key information for decision making in future hand surgical and rehabilitative practices.

Core-mass nonadiabatic corrections to molecules: H2, H2+, and isotopologues.

PubMed

Diniz, Leonardo G; Alijah, Alexander; Mohallem, José Rachid

2012-10-28

For high-precision calculations of rovibrational states of light molecules, it is essential to include non-adiabatic corrections. In the absence of crossings of potential energy surfaces, they can be incorporated in a single surface picture through coordinate-dependent vibrational and rotational reduced masses. We present a compact method for their evaluation and relate in particular the vibrational mass to a well defined nuclear core mass derived from a Mulliken analysis of the electronic density. For the rotational mass we propose a simple, but very effective parametrization. The use of these masses in the nuclear Schrödinger equation yields numerical data for the corrections of a much higher quality than can be obtained with optimized constant masses, typically better than 0.1 cm(-1). We demonstrate the method for H(2), H(2)(+), and singly deuterated isotopologues. Isotopic asymmetry does not present any particular difficulty. Generalization to polyatomic molecules is straightforward.

Eye-Hand Coordination during Visuomotor Adaptation with Different Rotation Angles

PubMed Central

Rentsch, Sebastian; Rand, Miya K.

2014-01-01

This study examined adaptive changes of eye-hand coordination during a visuomotor rotation task. Young adults made aiming movements to targets on a horizontal plane, while looking at the rotated feedback (cursor) of hand movements on a monitor. To vary the task difficulty, three rotation angles (30°, 75°, and 150°) were tested in three groups. All groups shortened hand movement time and trajectory length with practice. However, control strategies used were different among groups. The 30° group used proportionately more implicit adjustments of hand movements than other groups. The 75° group used more on-line feedback control, whereas the 150° group used explicit strategic adjustments. Regarding eye-hand coordination, timing of gaze shift to the target was gradually changed with practice from the late to early phase of hand movements in all groups, indicating an emerging gaze-anchoring behavior. Gaze locations prior to the gaze anchoring were also modified with practice from the cursor vicinity to an area between the starting position and the target. Reflecting various task difficulties, these changes occurred fastest in the 30° group, followed by the 75° group. The 150° group persisted in gazing at the cursor vicinity. These results suggest that the function of gaze control during visuomotor adaptation changes from a reactive control for exploring the relation between cursor and hand movements to a predictive control for guiding the hand to the task goal. That gaze-anchoring behavior emerged in all groups despite various control strategies indicates a generality of this adaptive pattern for eye-hand coordination in goal-directed actions. PMID:25333942

C–IBI: Targeting cumulative coordination within an iterative protocol to derive coarse-grained models of (multi-component) complex fluids

DOE PAGES

de Oliveira, Tiago E.; Netz, Paulo A.; Kremer, Kurt; ...

2016-05-03

We present a coarse-graining strategy that we test for aqueous mixtures. The method uses pair-wise cumulative coordination as a target function within an iterative Boltzmann inversion (IBI) like protocol. We name this method coordination iterative Boltzmann inversion (C–IBI). While the underlying coarse-grained model is still structure based and, thus, preserves pair-wise solution structure, our method also reproduces solvation thermodynamics of binary and/or ternary mixtures. In addition, we observe much faster convergence within C–IBI compared to IBI. To validate the robustness, we apply C–IBI to study test cases of solvation thermodynamics of aqueous urea and a triglycine solvation in aqueous urea.

Strong anticipation and long-range cross-correlation: Application of detrended cross-correlation analysis to human behavioral data

NASA Astrophysics Data System (ADS)

Delignières, Didier; Marmelat, Vivien

2014-01-01

In this paper, we analyze empirical data, accounting for coordination processes between complex systems (bimanual coordination, interpersonal coordination, and synchronization with a fractal metronome), by using a recently proposed method: detrended cross-correlation analysis (DCCA). This work is motivated by the strong anticipation hypothesis, which supposes that coordination between complex systems is not achieved on the basis of local adaptations (i.e., correction, predictions), but results from a more global matching of complexity properties. Indeed, recent experiments have evidenced a very close correlation between the scaling properties of the series produced by two coordinated systems, despite a quite weak local synchronization. We hypothesized that strong anticipation should result in the presence of long-range cross-correlations between the series produced by the two systems. Results allow a detailed analysis of the effects of coordination on the fluctuations of the series produced by the two systems. In the long term, series tend to present similar scaling properties, with clear evidence of long-range cross-correlation. Short-term results strongly depend on the nature of the task. Simulation studies allow disentangling the respective effects of noise and short-term coupling processes on DCCA results, and suggest that the matching of long-term fluctuations could be the result of short-term coupling processes.

Birefringence study on 3-C/2-D: Barinas Basin (Venezuela)

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

Donati, M.S.; Brown, R.J.

1995-12-31

P-SV data from the Barinas Basin (Venezuela) was processed with the goal of estimating the birefringence effect caused by an anisotropic layer. The target zone is a fractured carbonate reservoir at 3,000 m located in southwestern Venezuela. The time-lag between fast and slow S-waves (S-waves splitting), and the angle between line azimuth and orientation of the natural coordinates are determined using the Harrison rotation method based upon a modeling of the crosscorrelation function between rotated radial and transverse field components. Due to the small statics observed on the brute stacks of radial and transverse components, the time-shift could be associatedmore » with splitting effects due to the carbonate reservoir in this area.« less

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.

Rational design and dynamics of self-propelled colloidal bead chains: from rotators to flagella.

PubMed

Vutukuri, Hanumantha Rao; Bet, Bram; van Roij, René; Dijkstra, Marjolein; Huck, Wilhelm T S

2017-12-01

The quest for designing new self-propelled colloids is fuelled by the demand for simple experimental models to study the collective behaviour of their more complex natural counterparts. Most synthetic self-propelled particles move by converting the input energy into translational motion. In this work we address the question if simple self-propelled spheres can assemble into more complex structures that exhibit rotational motion, possibly coupled with translational motion as in flagella. We exploit a combination of induced dipolar interactions and a bonding step to create permanent linear bead chains, composed of self-propelled Janus spheres, with a well-controlled internal structure. Next, we study how flexibility between individual swimmers in a chain can affect its swimming behaviour. Permanent rigid chains showed only active rotational or spinning motion, whereas longer semi-flexible chains showed both translational and rotational motion resembling flagella like-motion, in the presence of the fuel. Moreover, we are able to reproduce our experimental results using numerical calculations with a minimal model, which includes full hydrodynamic interactions with the fluid. Our method is general and opens a new way to design novel self-propelled colloids with complex swimming behaviours, using different complex starting building blocks in combination with the flexibility between them.

Cooling systems and hybrid A/C systems using an electromagnetic radiation-absorbing complex

DOEpatents

Halas, Nancy J.; Nordlander, Peter; Neumann, Oara

2015-05-19

A method for powering a cooling unit. The method including applying electromagnetic (EM) radiation to a complex, where the complex absorbs the EM radiation to generate heat, transforming, using the heat generated by the complex, a fluid to vapor, and sending the vapor from the vessel to a turbine coupled to a generator by a shaft, where the vapor causes the turbine to rotate, which turns the shaft and causes the generator to generate the electric power, wherein the electric powers supplements the power needed to power the cooling unit

Age and sex influences on running mechanics and coordination variability.

PubMed

Boyer, Katherine A; Freedman Silvernail, Julia; Hamill, Joseph

2017-11-01

The purpose of this study was to examine the impact of age on running mechanics separately for male and female runners and to quantify sex differences in running mechanics and coordination variability for older runners. Kinematics and kinetics were captured for 20 younger (10 male) and 20 older (10 male) adults running overground at 3.5 m · s -1 . A modified vector coding technique was used to calculate segment coordination variability. Lower extremity joint angles, moments and segment coordination variability were compared between age and sex groups. Significant sex-age interaction effects were found for heel-strike hip flexion and ankle in/eversion angles and peak ankle dorsiflexion angle. In older adults, mid-stance knee flexion angle, ankle inversion and abduction moments and hip abduction and external rotation moments differed by sex. Older compared with younger females had reduced coordination variability in the thigh-shank transverse plane couple but greater coordination variability for the shank rotation-foot eversion couple in early stance. These results suggest there may be a non-equivalent aging process in the movement mechanics for males and females. The age and sex differences in running mechanics and coordination variability highlight the need for sex-based analyses for future studies examining injury risk with age.

A CAD/CAE analysis of photographic and engineering data

NASA Technical Reports Server (NTRS)

Goza, S. Michael; Peterson, Wayne L.

1987-01-01

In the investigation of the STS 51L accident, NASA engineers were given the task of visual analysis of photographic data extracted from the tracking cameras located at the launch pad. An analysis of the rotations associated with the right Solid Rocket Booster (SRB) was also performed. The visual analysis involved pinpointing coordinates of specific areas on the photographs. The objective of the analysis on the right SRB was to duplicate the rotations provided by the SRB rate gyros and to determine the effects of the rotations on the launch configuration. To accomplish the objectives, computer aided design and engineering was employed. The solid modeler, GEOMOD, inside the Structural Dynamics Research Corp. I-DEAS package, proved invaluable. The problem areas that were encountered and the corresponding solutions that were obtained are discussed. A brief description detailing the construction of the computer generated solid model of the STS launch configuration is given. A discussion of the coordinate systems used in the analysis is provided for the purpose of positioning the model in coordinate space. The techniques and theory used in the model analysis are described.

A low-complexity attitude control method for large-angle agile maneuvers of a spacecraft with control moment gyros

NASA Astrophysics Data System (ADS)

Kawajiri, Shota; Matunaga, Saburo

2017-10-01

This study examines a low-complexity control method that satisfies mechanical constraints by using control moment gyros for an agile maneuver. The method is designed based on the fact that a simple rotation around an Euler's principal axis corresponds to a well-approximated solution of a time-optimal rest-to-rest maneuver. With respect to an agile large-angle maneuver using CMGs, it is suggested that there exists a coasting period in which all gimbal angles are constant, and a constant body angular velocity is almost along the Euler's principal axis. The gimbals are driven such that the coasting period is generated in the proposed method. This allows the problem to be converted into obtaining only a coasting time and gimbal angles such that their combination maximizes body angular velocity along the rotational axis of the maneuver. The effectiveness of the proposed method is demonstrated by using numerical simulations. The results indicate that the proposed method shortens the settling time by 20-70% when compared to that of a traditional feedback method. Additionally, a comparison with an existing path planning method shows that the proposed method achieves a low computational complexity (that is approximately 150 times faster) and a certain level of shortness in the settling time.

FIDDLE: A Computer Code for Finite Difference Development of Linear Elasticity in Generalized Curvilinear Coordinates

NASA Technical Reports Server (NTRS)

Kaul, Upender K.

2005-01-01

A three-dimensional numerical solver based on finite-difference solution of three-dimensional elastodynamic equations in generalized curvilinear coordinates has been developed and used to generate data such as radial and tangential stresses over various gear component geometries under rotation. The geometries considered are an annulus, a thin annular disk, and a thin solid disk. The solution is based on first principles and does not involve lumped parameter or distributed parameter systems approach. The elastodynamic equations in the velocity-stress formulation that are considered here have been used in the solution of problems of geophysics where non-rotating Cartesian grids are considered. For arbitrary geometries, these equations along with the appropriate boundary conditions have been cast in generalized curvilinear coordinates in the present study.

A NEW THREE-DIMENSIONAL SOLAR WIND MODEL IN SPHERICAL COORDINATES WITH A SIX-COMPONENT GRID

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

Feng, Xueshang; Zhang, Man; Zhou, Yufen, E-mail: fengx@spaceweather.ac.cn

In this paper, we introduce a new three-dimensional magnetohydrodynamics numerical model to simulate the steady state ambient solar wind from the solar surface to 215 R {sub s} or beyond, and the model adopts a splitting finite-volume scheme based on a six-component grid system in spherical coordinates. By splitting the magnetohydrodynamics equations into a fluid part and a magnetic part, a finite volume method can be used for the fluid part and a constrained-transport method able to maintain the divergence-free constraint on the magnetic field can be used for the magnetic induction part. This new second-order model in space andmore » time is validated when modeling the large-scale structure of the solar wind. The numerical results for Carrington rotation 2064 show its ability to produce structured solar wind in agreement with observations.« less

A new method for getting the three-dimensional curve of the groove of a spectacle frame by optical measuring

NASA Astrophysics Data System (ADS)

Rückwardt, M.; Göpfert, A.; Schnellhorn, M.; Correns, M.; Rosenberger, M.; Linß, G.

2010-07-01

Precise measuring of spectacle frames is an important field of quality assurance for opticians and their customers. Different supplier and a number of measuring methods are available but all of them are tactile ones. In this paper the possible employment of optical coordinate measuring machines is discussed for detecting the groove of a spectacle frame. The ambient conditions like deviation and measuring time are even multifaceted like quantity of quality characteristics and measuring objects itself and have to be tested. But the main challenge for an optical coordinate measuring machine is the blocked optical path, because the device under test is located behind an undercut. In this case it is necessary to deflect the beam of the machine for example with a rotating plane mirror. In the next step the difficulties of machine vision connecting to the spectacle frame are explained. Finally first results are given.

Mg co-ordination with potential carcinogenic molecule acrylamide: Spectroscopic, computational and cytotoxicity studies

NASA Astrophysics Data System (ADS)

Singh, Ranjana; Mishra, Vijay K.; Singh, Hemant K.; Sharma, Gunjan; Koch, Biplob; Singh, Bachcha; Singh, Ranjan K.

2018-03-01

Acrylamide (acr) is a potential toxic molecule produced in thermally processed food stuff. Acr-Mg complex has been synthesized chemically and characterized by spectroscopic techniques. The binding sites of acr with Mg were identified by experimental and computational methods. Both experimental and theoretical results suggest that Mg coordinated with the oxygen atom of Cdbnd O group of acr. In-vitro cytotoxicity studies revealed significant decrease in the toxic level of acr-Mg complex as compared to pure acr. The decrease in toxicity on complexation with Mg may be a useful step for future research to reduce the toxicity of acr.

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.

Crystal structures of palladium(II) ternary complexes of 5-x-2-aminobenzoic acid with 1,10-phenanthroline and their interaction with calf thymus DNA (where X=Cl, Br and I).

PubMed

Wang, Yue; Okabe, Nobuo; Odoko, Mamiko

2005-10-01

The crystal structures of a series of three palladium(II) ternary complexes of 5-halogeno-2-aminobenzoic acid (5-X-AB, where X=Cl, Br and I) with 1,10-phenanthroline [Pd(5-Cl-AB)(phen)] (1), [Pd(5-Br-AB)(phen)] (2) and [Pd(5-I-AB)(phen)] (3) have been determined, and their coordination geometries and the crystal architecture characterized. All of the complexes are an isostructure in which each Pd(II) atom has basically similar square planar coordination geometry. The substitute halogen group at 5-position of AB plays an important role in producing the coordination bonds of the carboxylate and amino groups in which the carboxylate O atom and the amino N atom act as the negative monodentate ligand atoms. The coordination bond distances of O-Pd increase in the order 1<2<3, while those of N-Pd decrease in the same order. The binding of the complexes to the calf thymus DNA has also been studied by the fluorescence method. Each of the complexes shows high binding propensity to DNA which can be reflected as the relative order 1<2<3.

Rovibrational spectroscopy using a kinetic energy operator in Eckart frame and the multi-configuration time-dependent Hartree (MCTDH) approach

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

Sadri, Keyvan, E-mail: keyvan.sadri@pci.uni-heidelberg.de; Meyer, Hans-Dieter, E-mail: hans-dieter.meyer@pci.uni-heidelberg.de; Lauvergnat, David, E-mail: david.lauvergnat@u-psud.fr

2014-09-21

For computational rovibrational spectroscopy the choice of the frame is critical for an approximate separation of overall rotation from internal motions. To minimize the coupling between internal coordinates and rotation, Eckart proposed a condition [“Some studies concerning rotating axes and polyatomic molecules,” Phys. Rev. 47, 552–558 (1935)] and a frame that fulfills this condition is hence called an Eckart frame. A method is developed to introduce in a systematic way the Eckart frame for the expression of the kinetic energy operator (KEO) in the polyspherical approach. The computed energy levels of a water molecule are compared with those obtained usingmore » a KEO in the standard definition of the Body-fixed frame of the polyspherical approach. The KEO in the Eckart frame leads to a faster convergence especially for large J states and vibrationally excited states. To provide an example with more degrees of freedom, rotational states of the vibrational ground state of the trans nitrous acid (HONO) are also investigated.« less

Energetic lanthanide complexes: coordination chemistry and explosives applications

NASA Astrophysics Data System (ADS)

Manner, V. W.; Barker, B. J.; Sanders, V. E.; Laintz, K. E.; Scott, B. L.; Preston, D. N.; Sandstrom, M.; Reardon, B. L.

2014-05-01

Metals are generally added to organic molecular explosives in a heterogeneous composite to improve overall heat and energy release. In order to avoid creating a mixture that can vary in homogeneity, energetic organic molecules can be directly bonded to high molecular weight metals, forming a single metal complex with Angstrom-scale separation between the metal and the explosive. To probe the relationship between the structural properties of metal complexes and explosive performance, a new series of energetic lanthanide complexes has been prepared using energetic ligands such as NTO (5-nitro-2,4-dihydro-1,2,4-triazole-3-one). These are the first examples of lanthanide NTO complexes where no water is coordinated to the metal, demonstrating novel control of the coordination environment. The complexes have been characterized by X-ray crystallography, NMR and IR spectroscopies, photoluminescence, and sensitivity testing. The structural and energetic properties are discussed in the context of enhanced blast effects and detection. Cheetah calculations have been performed to fine-tune physical properties, creating a systematic method for producing explosives with 'tailor made' characteristics. These new complexes will be benchmarks for further study in the field of metalized high explosives.

Energetic Lanthanide Complexes: Coordination Chemistry and Explosives Applications

NASA Astrophysics Data System (ADS)

Manner, Virginia; Barker, Beau; Sanders, Eric; Laintz, Kenneth; Scott, Brian; Preston, Daniel; Sandstrom, Mary; Reardon, Bettina

2013-06-01

Metals are generally added to organic molecular explosives in a heterogeneous composite to improve overall heat and energy release. In order to avoid creating a mixture that can vary in homogeneity, energetic organic molecules can be directly bonded to high molecular weight metals, forming a single metal complex with Angstrom-scale separation between the metal and the explosive. To probe the relationship between the structural properties of metal complexes and explosive performance, a new series of energetic lanthanide complexes has been prepared using energetic ligands such as NTO (5-nitro-2,4-dihydro-1,2,4-triazole-3-one). These are the first examples of lanthanide NTO complexes where no water is coordinated to the metal, demonstrating novel control of the coordination environment. The complexes have been characterized by X-ray crystallography, NMR and IR spectroscopies, photoluminescence, and sensitivity testing. The structural and energetic properties are discussed in the context of enhanced blast effects and detection. Cheetah calculations have been performed to fine-tune physical properties, creating a systematic method for producing explosives with ``tailor made'' characteristics. These new complexes will be benchmarks for further study in the field of metalized high explosives.

Efficient method for calculations of ro-vibrational states in triatomic molecules near dissociation threshold: Application to ozone

NASA Astrophysics Data System (ADS)

Teplukhin, Alexander; Babikov, Dmitri

2016-09-01

A method for calculations of rotational-vibrational states of triatomic molecules up to dissociation threshold (and scattering resonances above it) is devised, that combines hyper-spherical coordinates, sequential diagonalization-truncation procedure, optimized grid DVR, and complex absorbing potential. Efficiency and accuracy of the method and new code are tested by computing the spectrum of ozone up to dissociation threshold, using two different potential energy surfaces. In both cases good agreement with results of previous studies is obtained for the lower energy states localized in the deep (˜10 000 cm-1) covalent well. Upper part of the bound state spectrum, within 600 cm-1 below dissociation threshold, is also computed and is analyzed in detail. It is found that long progressions of symmetric-stretching and bending states (up to 8 and 11 quanta, respectively) survive up to dissociation threshold and even above it, whereas excitations of the asymmetric-stretching overtones couple to the local vibration modes, making assignments difficult. Within 140 cm-1 below dissociation threshold, large-amplitude vibrational states of a floppy complex O⋯O2 are formed over the shallow van der Waals plateau. These are assigned using two local modes: the rocking-motion and the dissociative-motion progressions, up to 6 quanta in each, both with frequency ˜20 cm-1. Many of these plateau states are mixed with states of the covalent well. Interestingly, excitation of the rocking-motion helps keeping these states localized within the plateau region, by raising the effective barrier.

Hierarchical scheme for detecting the rotating MIMO transmission of the in-door RGB-LED visible light wireless communications using mobile-phone camera

NASA Astrophysics Data System (ADS)

Chen, Shih-Hao; Chow, Chi-Wai

2015-01-01

Multiple-input and multiple-output (MIMO) scheme can extend the transmission capacity for the light-emitting-diode (LED) based visible light communication (VLC) systems. The MIMO VLC system that uses the mobile-phone camera as the optical receiver (Rx) to receive MIMO signal from the n×n Red-Green-Blue (RGB) LED array is desirable. The key step of decoding this signal is to detect the signal direction. If the LED transmitter (Tx) is rotated, the Rx may not realize the rotation and transmission error can occur. In this work, we propose and demonstrate a novel hierarchical transmission scheme which can reduce the computation complexity of rotation detection in LED array VLC system. We use the n×n RGB LED array as the MIMO Tx. In our study, a novel two dimensional Hadamard coding scheme is proposed. Using the different LED color layers to indicate the rotation, a low complexity rotation detection method can be used for improving the quality of received signal. The detection correction rate is above 95% in the indoor usage distance. Experimental results confirm the feasibility of the proposed scheme.

Coordination Between Ribs Motion and Thoracoabdominal Volumes in Swimmers During Respiratory Maneuvers

PubMed Central

Sarro, Karine J.; Silvatti, Amanda P.; Barros, Ricardo M. L.

2008-01-01

This work aimed to verify if swimmers present better chest wall coordination during breathing than healthy non-athletes analyzing the correlation between ribs motion and the variation of thoracoabdominal volumes. The results of two up-to-date methods based on videogrammetry were correlated in this study. The first one measured the volumes of 4 separate compartments of the chest wall (superior thorax, inferior thorax, superior abdomen and inferior abdomen) as a function of time. The second calculated the rotation angle of the 2nd to the 10th ribs around the quasi-transversal axis also in function of time. The chest wall was represented by 53 markers, attached to the ribs, vertebrae, thorax and abdomen of 15 male swimmers and of 15 non- athletes. A kinematical analysis system equipped with 6 digital video cameras (60Hz) was used to obtain the 3D coordinates of the markers. Correlating the curves of ribs rotation angles with the curves of the separate volumes, swimmers presented higher values than non-athletes when the superior and inferior abdomen were considered and the highest correlation values were found in swimmers for the inferior thorax. These results suggest a better coordination between ribs motion and thoracoabdominal volumes in swimmers, indicating the prevalent and coordinated action of the diaphragm and abdominal muscles to inflate and deflate the chest wall. The results further suggest that swimming practice leads to the formation of an optimized breathing pattern and can partially explain the higher lung volumes found in these athletes reported in literature. Key pointsThe study revealed that swimmers present higher correlation between the ribs motion and the variation of abdominal volumes than non-swimmers, suggesting that swimming practice might lead to the formation of an optimized breathing pattern, increasing the coordination between the thoracoabdominal volumes and the ribs motion.No previous work was found in the literature reporting this optimized breathing pattern in swimmers.The higher coordination between the thoracoabdominal volumes and the ribs motion found in swimmers can partially explain the higher lung volumes reported in literature for these athletes. PMID:24149449

Technical Note: FreeCT_ICD: An Open Source Implementation of a Model-Based Iterative Reconstruction Method using Coordinate Descent Optimization for CT Imaging Investigations.

PubMed

Hoffman, John M; Noo, Frédéric; Young, Stefano; Hsieh, Scott S; McNitt-Gray, Michael

2018-06-01

To facilitate investigations into the impacts of acquisition and reconstruction parameters on quantitative imaging, radiomics and CAD using CT imaging, we previously released an open source implementation of a conventional weighted filtered backprojection reconstruction called FreeCT_wFBP. Our purpose was to extend that work by providing an open-source implementation of a model-based iterative reconstruction method using coordinate descent optimization, called FreeCT_ICD. Model-based iterative reconstruction offers the potential for substantial radiation dose reduction, but can impose substantial computational processing and storage requirements. FreeCT_ICD is an open source implementation of a model-based iterative reconstruction method that provides a reasonable tradeoff between these requirements. This was accomplished by adapting a previously proposed method that allows the system matrix to be stored with a reasonable memory requirement. The method amounts to describing the attenuation coefficient using rotating slices that follow the helical geometry. In the initially-proposed version, the rotating slices are themselves described using blobs. We have replaced this description by a unique model that relies on tri-linear interpolation together with the principles of Joseph's method. This model offers an improvement in memory requirement while still allowing highly accurate reconstruction for conventional CT geometries. The system matrix is stored column-wise and combined with an iterative coordinate descent (ICD) optimization. The result is FreeCT_ICD, which is a reconstruction program developed on the Linux platform using C++ libraries and the open source GNU GPL v2.0 license. The software is capable of reconstructing raw projection data of helical CT scans. In this work, the software has been described and evaluated by reconstructing datasets exported from a clinical scanner which consisted of an ACR accreditation phantom dataset and a clinical pediatric thoracic scan. For the ACR phantom, image quality was comparable to clinical reconstructions as well as reconstructions using open-source FreeCT_wFBP software. The pediatric thoracic scan also yielded acceptable results. In addition, we did not observe any deleterious impact in image quality associated with the utilization of rotating slices. These evaluations also demonstrated reasonable tradeoffs in storage requirements and computational demands. FreeCT_ICD is an open-source implementation of a model-based iterative reconstruction method that extends the capabilities of previously released open source reconstruction software and provides the ability to perform vendor-independent reconstructions of clinically acquired raw projection data. This implementation represents a reasonable tradeoff between storage and computational requirements and has demonstrated acceptable image quality in both simulated and clinical image datasets. This article is protected by copyright. All rights reserved. This article is protected by copyright. All rights reserved.

Influences of Sentence Length and Syntactic Complexity on the Speech Motor Control of Children Who Stutter

ERIC Educational Resources Information Center

MacPherson, Megan K.; Smith, Anne

2013-01-01

Purpose: To investigate the potential effects of increased sentence length and syntactic complexity on the speech motor control of children who stutter (CWS). Method: Participants repeated sentences of varied length and syntactic complexity. Kinematic measures of articulatory coordination variability and movement duration during perceptually…

Global optimization method based on ray tracing to achieve optimum figure error compensation

NASA Astrophysics Data System (ADS)

Liu, Xiaolin; Guo, Xuejia; Tang, Tianjin

2017-02-01

Figure error would degrade the performance of optical system. When predicting the performance and performing system assembly, compensation by clocking of optical components around the optical axis is a conventional but user-dependent method. Commercial optical software cannot optimize this clocking. Meanwhile existing automatic figure-error balancing methods can introduce approximate calculation error and the build process of optimization model is complex and time-consuming. To overcome these limitations, an accurate and automatic global optimization method of figure error balancing is proposed. This method is based on precise ray tracing to calculate the wavefront error, not approximate calculation, under a given elements' rotation angles combination. The composite wavefront error root-mean-square (RMS) acts as the cost function. Simulated annealing algorithm is used to seek the optimal combination of rotation angles of each optical element. This method can be applied to all rotational symmetric optics. Optimization results show that this method is 49% better than previous approximate analytical method.

X-Ray absorption spectroscopy quantitative analysis of biomimetic copper(II) complexes with tridentate nitrogen ligands mimicking the tris(imidazole) array of protein centres.

PubMed

Borghi, Elena; Casella, Luigi

2010-02-21

In this study copper(ii) complexes with the tridentate nitrogen ligand bis[2-(1-methylbenzimidazol-2-yl)ethyl]amine (2-BB) are considered as model compounds for the Cu-tris(imidazole) array found in several copper proteins. 2-BB chelates copper(ii) forming two six-membered rings and the complexes contain methanol, nitrite, azide and water as ancillary ligands; both the coordination numbers and stereochemistries differ in these complexes. Their key structural features were investigated by using full multiple-scattering theoretical analysis of the copper K-edge X-ray absorption spectrum with the MXAN code. We showed that using cluster sizes large enough to include all atoms of the ligand, the analysis of the XANES region can give both a structural model of the metal centre and map the structure of the 2-BB complexes. Complex [Cu(2-BB)(N(3))](+) provided a critical test through the comparison of the XANES simulation results with crystallographic data, thus permitting the extension of the method to the complex [Cu(2-BB)(H(2)O)(n)](+) (n = 1 or 2), for which crystallographic data are not available but is expected to bear a five-coordinated Cu(3N)(2O) core (n = 2). The structural data of [Cu(2-BB)(MeOH)(ClO(4))](+) and [Cu(2-BB)(NO(2))](+), both with a Cu(3N)(2O) core but with a different stereochemistry, were used as the starting parameters for two independent simulations of the XANES region of the [Cu(2-BB)(H(2)O)(2)](+) cation. The two structural models generated by simulation converge towards a structure for the aqua-cation with a lower coordination number. New calculations, where four-coordinated Cu(3N)(O) cores were considered as the starting structures, validated that the structure of the aqua-complex in the powder state has a copper(ii) centre with a four-coordinated Cu(3N)(O) core and a molecular formula [Cu(2-BB)(H(2)O)](ClO(4)).(H(2)O). A water solvation molecule, presumed to be disordered from the simulations with the two Cu(3N)(2O) cores, is present. The successful treatment of this Cu-2-BB complex system allows the extension of the method to other biomimetic compounds when a structural characterization is lacking.

Complex Information Coordination Performance: Differential Changes in Working Memory Contributions Following Training. Cognitive Components of Information Coordination

DTIC Science & Technology

1993-06-30

UNIVERSITY DEPARTMENT OF PSYCHOLOGY EDUCATION BUILDING TALLAHASSEE FL 32306 W LAFAYETTE IN 47907 DR NEIL DORANS DR RODNEY COCKING EDUCATIONAL TESTING SERVICE...DR LORRAINE D EYDE PSYCHOLOGY DEPARTMENT US OFFICE OF PERSONNEL MGMT IOWA STATE UNIVERSITY OFFICE OF PERSONNEL RESEARCH AMES IA 50010 AND DEVELOP...judgments were performed under the added cognitive load of the coordination task. Method Subjects A total of eighty subjects were tested , with one

Four-coordinate, 14-electron Ru(II) complexes: unusual trigonal pyramidal geometry enforced by bis(phosphino)silyl ligation.

PubMed

MacInnis, Morgan C; McDonald, Robert; Ferguson, Michael J; Tobisch, Sven; Turculet, Laura

2011-08-31

Unprecedented diamagnetic, four-coordinate, formally 14-electron (Cy-PSiP)RuX (Cy-PSiP = [κ(3)-(2-R(2)PC(6)H(4))(2)SiMe](-); X = amido, alkoxo) complexes that do not require agostic stabilization and that adopt a highly unusual trigonal pyramidal coordination geometry are reported. The tertiary silane [(2-Cy(2)PC(6)H(4))(2)SiMe]H ((Cy-PSiP)H) reacted with 0.5 [(p-cymene)RuCl(2)](2) in the presence of Et(3)N and PCy(3) to afford [(Cy-PSiP)RuCl](2) (1) in 74% yield. Treatment of 1 with KO(t)Bu led to the formation of (Cy-PSiP)RuO(t)Bu (2, 97% yield), which was crystallographically characterized and shown to adopt a trigonal pyramidal coordination geometry in the solid state. Treatment of 1 with NaN(SiMe(3))(2) led to the formation of (Cy-PSiP)RuN(SiMe(3))(2) (3, 70% yield), which was also found to adopt a trigonal pyramidal coordination geometry in the solid state. The related anilido complexes (Cy-PSiP)RuNH(2,6-R(2)C(6)H(3)) (4, R = H; 5, R = Me) were also prepared in >90% yields by treating 1 with LiNH(2,6-R(2)C(6)H(3)) (R = H, Me) reagents. The solid state structure of 5 indicates a monomeric trigonal pyramidal complex that features a C-H agostic interaction. Complexes 2 and 3 were found to react readily with 1 equiv of H(2)O to form the dimeric hydroxo-bridged complex [(Cy-PSiP)RuOH](2) (6, 94% yield), which was crystallographically characterized. Complexes 2 and 3 also reacted with 1 equiv of PhOH to form the new 18-electron η(5)-oxocyclohexadienyl complex (Cy-PSiP)Ru(η(5)-C(6)H(5)O) (7, 84% yield). Both amido and alkoxo (Cy-PSiP)RuX complexes reacted with H(3)B·NHRR' reagents to form bis(σ-B-H) complexes of the type (Cy-PSiP)RuH(η(2):η(2)-H(2)BNRR') (8, R = R' = H; 9, R = R' = Me; 10, R = H, R' = (t)Bu), which illustrates that such four-coordinate (Cy-PSiP)RuX (X = amido, alkoxo) complexes are able to undergo multiple E-H (E = main group element) bond activation steps. Computational methods were used to investigate structurally related PCP, PPP, PNP, and PSiP four-coordinate Ru complexes and confirmed the key role of the strongly σ-donating silyl group of the PSiP ligand set in enforcing the unusual trigonal pyramidal coordination geometry featured in complexes 2-5, thus substantiating a new strategy for the synthesis of low-coordinate Ru species. The mechanism of the activation of ammonia-borane by such low-coordinate (R-PSiP)RuX (X = amido, alkoxo) species was also studied computationally and was determined to proceed most likely in a stepwise fashion via intramolecular deprotonation of ammonia and subsequent borane B-H bond oxidative addition steps.

Conjugate gradient optimization programs for shuttle reentry

NASA Technical Reports Server (NTRS)

Powers, W. F.; Jacobson, R. A.; Leonard, D. A.

1972-01-01

Two computer programs for shuttle reentry trajectory optimization are listed and described. Both programs use the conjugate gradient method as the optimization procedure. The Phase 1 Program is developed in cartesian coordinates for a rotating spherical earth, and crossrange, downrange, maximum deceleration, total heating, and terminal speed, altitude, and flight path angle are included in the performance index. The programs make extensive use of subroutines so that they may be easily adapted to other atmospheric trajectory optimization problems.

Processing digital images and calculation of beam emittance (pepper-pot method for the Krion source)

NASA Astrophysics Data System (ADS)

Alexandrov, V. S.; Donets, E. E.; Nyukhalova, E. V.; Kaminsky, A. K.; Sedykh, S. N.; Tuzikov, A. V.; Philippov, A. V.

2016-12-01

Programs for the pre-processing of photographs of beam images on the mask based on Wolfram Mathematica and Origin software are described. Angles of rotation around the axis and in the vertical plane are taken into account in the generation of the file with image coordinates. Results of the emittance calculation by the Pep_emit program written in Visual Basic using the generated file in the test mode are presented.

Measurement of aspheric mirror by nanoprofiler using normal vector tracing

NASA Astrophysics Data System (ADS)

Kitayama, Takao; Shiraji, Hiroki; Yamamura, Kazuya; Endo, Katsuyoshi

2016-09-01

Aspheric or free-form optics with high accuracy are necessary in many fields such as third-generation synchrotron radiation and extreme-ultraviolet lithography. Therefore the demand of measurement method for aspherical or free-form surface with nanometer accuracy increases. Purpose of our study is to develop a non-contact measurement technology for aspheric or free-form surfaces directly with high repeatability. To achieve this purpose we have developed threedimensional Nanoprofiler which detects normal vectors of sample surface. The measurement principle is based on the straightness of laser light and the accurate motion of rotational goniometers. This machine consists of four rotational stages, one translational stage and optical head which has the quadrant photodiode (QPD) and laser source. In this measurement method, we conform the incident light beam to reflect the beam by controlling five stages and determine the normal vectors and the coordinates of the surface from signal of goniometers, translational stage and QPD. We can obtain three-dimensional figure from the normal vectors and their coordinates by surface reconstruction algorithm. To evaluate performance of this machine we measure a concave aspheric mirror with diameter of 150 mm. As a result we achieve to measure large area of 150mm diameter. And we observe influence of systematic errors which the machine has. Then we simulated the influence and subtracted it from measurement result.

Liquid phase low temperature method for production of methanol from synthesis gas and catalyst formulations therefor

DOEpatents

Mahajan, Devinder

2005-07-26

The invention provides a homogenous catalyst for the production of methanol from purified synthesis gas at low temperature and low pressure which includes a transition metal capable of forming transition metal complexes with coordinating ligands and an alkoxide, the catalyst dissolved in a methanol solvent system, provided the transition metal complex is not transition metal carbonyl. The coordinating ligands can be selected from the group consisting of N-donor ligands, P-donor ligands, O-donor ligands, C-donor ligands, halogens and mixtures thereof.

Identifying non-elliptical entity mentions in a coordinated NP with ellipses.

PubMed

Chae, Jeongmin; Jung, Younghee; Lee, Taemin; Jung, Soonyoung; Huh, Chan; Kim, Gilhan; Kim, Hyeoncheol; Oh, Heungbum

2014-02-01

Named entities in the biomedical domain are often written using a Noun Phrase (NP) along with a coordinating conjunction such as 'and' and 'or'. In addition, repeated words among named entity mentions are frequently omitted. It is often difficult to identify named entities. Although various Named Entity Recognition (NER) methods have tried to solve this problem, these methods can only deal with relatively simple elliptical patterns in coordinated NPs. We propose a new NER method for identifying non-elliptical entity mentions with simple or complex ellipses using linguistic rules and an entity mention dictionary. The GENIA and CRAFT corpora were used to evaluate the performance of the proposed system. The GENIA corpus was used to evaluate the performance of the system according to the quality of the dictionary. The GENIA corpus comprises 3434 non-elliptical entity mentions in 1585 coordinated NPs with ellipses. The system achieves 92.11% precision, 95.20% recall, and 93.63% F-score in identification of non-elliptical entity mentions in coordinated NPs. The accuracy of the system in resolving simple and complex ellipses is 94.54% and 91.95%, respectively. The CRAFT corpus was used to evaluate the performance of the system under realistic conditions. The system achieved 78.47% precision, 67.10% recall, and 72.34% F-score in coordinated NPs. The performance evaluations of the system show that it efficiently solves the problem caused by ellipses, and improves NER performance. The algorithm is implemented in PHP and the code can be downloaded from https://code.google.com/p/medtextmining/. Copyright © 2013. Published by Elsevier Inc.

Catalytic Transformation of Aldehydes with Nickel Complexes through η(2) Coordination and Oxidative Cyclization.

PubMed

Hoshimoto, Yoichi; Ohashi, Masato; Ogoshi, Sensuke

2015-06-16

Chemists no longer doubt the importance of a methodology that could activate and utilize aldehydes in organic syntheses since many products prepared from them support our daily life. Tremendous effort has been devoted to the development of these methods using main-group elements and transition metals. Thus, many organic chemists have used an activator-(aldehyde oxygen) interaction, namely, η(1) coordination, whereby a Lewis or Brønsted acid activates an aldehyde. In the field of coordination chemistry, η(2) coordination of aldehydes to transition metals by coordination of a carbon-oxygen double bond has been well-studied; this activation mode, however, is rarely found in transition-metal catalysis. In view of the distinctive reactivity of an η(2)-aldehyde complex, unprecedented reactions via this intermediate are a distinct possibility. In this Account, we summarize our recent results dealing with nickel(0)-catalyzed transformations of aldehydes via η(2)-aldehyde nickel and oxanickelacycle intermediates. The combination of electron-rich nickel(0) and strong electron-donating N-heterocyclic carbene (NHC) ligands adequately form η(2)-aldehyde complexes in which the aldehyde is highly activated by back-bonding. With Ni(0)/NHC catalysts, processes involving intramolecular hydroacylation of alkenes and homo/cross-dimerization of aldehydes (the Tishchenko reaction) have been developed, and both proceed via the simultaneous η(2) coordination of aldehydes and other π components (alkenes or aldehydes). The results of the mechanistic studies are consistent with a reaction pathway that proceeds via an oxanickelacycle intermediate generated by the oxidative cyclization with a nickel(0) complex. In addition, we have used the η(2)-aldehyde nickel complex as an effective activator for an organosilane in order to generate a silicate reactant. These reactions show 100% atom efficiency, generate no wastes, and are conducted under mild conditions.

Ultrasound assisted synthesis, characterization and electrochemical study of a tetradentate oxovanadium diazomethine complex

NASA Astrophysics Data System (ADS)

Merzougui, Moufida; Ouari, Kamel; Weiss, Jean

2016-09-01

The oxovanadium (IV) complex ;VOL; of a tetradentate Schiff base ligand derived from the condensation of diaminoethane and 2-hydroxy-1-naphthaldehyde was efficiently prepared via ultrasound irradiation and the template effect of VO(acac)2. The resulting product was characterized by elemental analysis, infrared, electronic absorption and molar conductance measurement. Single X-ray structure analysis showed that the complex is a monomeric five-coordinate with a distorted square pyramidal geometry. It crystallizes in monoclinic system having unit cell parameters a = 8.3960 (5) Å; b = 12.5533 (8) Å and c = 18.7804 (11) Å; α = γ = 90°; β = 104.843°(2), with P 21/c space group. Cyclic voltammetry of the complex, carried out on a glassy carbon (GC) electrode in DMF, showed reversible cyclic voltammograms response in the potential range 0.15-0.60 V involving a single electron redox wave VV/VIV, the diffusion coefficient is determinedusing GC rotating disk electrode. The Levich plot Ilim = f(ω1/2), was used to calculate the diffusion-convection controlled currents.

The Axial Curve Rotator.

ERIC Educational Resources Information Center

Hunter, Walter M.

This document contains detailed directions for constructing a device that mechanically produces the three-dimensional shape resulting from the rotation of any algebraic line or curve around either axis on the coordinate plant. The device was developed in response to student difficulty in visualizing, and thus grasping the mathematical principles…

Finite-element analysis and modal testing of a rotating wind turbine

NASA Astrophysics Data System (ADS)

Carne, T. G.; Lobitz, D. W.; Nord, A. R.; Watson, R. A.

1982-10-01

A finite element procedure, which includes geometric stiffening, and centrifugal and Coriolis terms resulting from the use of a rotating coordinate system, was developed to compute the mode shapes and frequencies of rotating structures. Special applications of this capability was made to Darrieus, vertical axis wind turbines. In a parallel development effort, a technique for the modal testing of a rotating vertical axis wind turbine is established to measure modal parameters directly. Results from the predictive and experimental techniques for the modal frequencies and mode shapes are compared over a wide range of rotational speeds.

Finite element analysis and modal testing of a rotating wind turbine

NASA Astrophysics Data System (ADS)

Carne, T. G.; Lobitz, D. W.; Nord, A. R.; Watson, R. A.

A finite element procedure, which includes geometric stiffening, and centrifugal and Coriolis terms resulting from the use of a rotating coordinate system, has been developed to compute the mode shapes and frequencies of rotating structures. Special application of this capability has been made to Darrieus, vertical axis wind turbines. In a parallel development effort, a technique for the modal testing of a rotating vertical axis wind turbine has been established to measure modal parameters directly. Results from the predictive and experimental techniques for the modal frequencies and mode shapes are compared over a wide range of rotational speeds.

How should spin-weighted spherical functions be defined?

NASA Astrophysics Data System (ADS)

Boyle, Michael

2016-09-01

Spin-weighted spherical functions provide a useful tool for analyzing tensor-valued functions on the sphere. A tensor field can be decomposed into complex-valued functions by taking contractions with tangent vectors on the sphere and the normal to the sphere. These component functions are usually presented as functions on the sphere itself, but this requires an implicit choice of distinguished tangent vectors with which to contract. Thus, we may more accurately say that spin-weighted spherical functions are functions of both a point on the sphere and a choice of frame in the tangent space at that point. The distinction becomes extremely important when transforming the coordinates in which these functions are expressed, because the implicit choice of frame will also transform. Here, it is proposed that spin-weighted spherical functions should be treated as functions on the spin or rotation groups, which simultaneously tracks the point on the sphere and the choice of tangent frame by rotating elements of an orthonormal basis. In practice, the functions simply take a quaternion argument and produce a complex value. This approach more cleanly reflects the geometry involved, and allows for a more elegant description of the behavior of spin-weighted functions. In this form, the spin-weighted spherical harmonics have simple expressions as elements of the Wigner 𝔇 representations, and transformations under rotation are simple. Two variants of the angular-momentum operator are defined directly in terms of the spin group; one is the standard angular-momentum operator L, while the other is shown to be related to the spin-raising operator ð.

Substituent Effects on the Coordination Chemistry of Metal-Binding Pharmacophores

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

Craig, Whitney R.; Baker, Tessa W.; Marts, Amy R.

2017-09-12

A combination of XAS, UV–vis, NMR, and EPR was used to examine the binding of a series of α-hydroxythiones to CoCA. All three appear to bind preferentially in their neutral, protonated forms. Two of the three clearly bind in a monodentate fashion, through the thione sulfur alone. Thiomaltol (TM) appears to show some orientational preference, on the basis of the NMR, while it appears that thiopyromeconic acid (TPMA) retains rotational freedom. In contrast, allothiomaltol (ATM), after initially binding in its neutral form, presumably through the thione sulfur, forms a final complex that is five-coordinate via bidentate coordination of ATM. Onmore » the basis of optical titrations, we speculate that this may be due to the lower initial pKa of ATM (8.3) relative to those of TM (9.0) and TPMA (9.5). Binding through the thione is shown to reduce the hydroxyl pKa by ~0.7 pH unit on metal binding, bringing only ATM’s pKa close to the pH of the experiment, facilitating deprotonation and subsequent coordination of the hydroxyl. The data predict the presence of a solvent-exchangeable proton on TM and TPMA, and Q-band 2-pulse ESEEM experiments on CoCA + TM suggest that the proton is present. ESE-detected EPR also showed a surprising frequency dependence, giving only a subset of the expected resonances at X-band.« less

Synthesis, structure, and excited state kinetics of heteroleptic Cu(i) complexes with a new sterically demanding phenanthroline ligand

DOE PAGES

Kohler, Lars; Hadt, Ryan G.; Hayes, Dugan; ...

2017-09-25

In this paper we describe the synthesis of a new phenanthroline ligand, 2,9-di(2,4,6-tri-isopropyl-phenyl)-1,10-phenanthroline (bL2) and its use as the blocking ligand in the preparation of two new heteroleptic Cu(I)diimine complexes. Analysis of the CuHETPHEN single crystal structures shows a distinct distortion from an ideal tetrahedral geometry around the Cu(I) center, forced by the secondary phenanthroline ligand rotating to accommodate the isopropyl groups of bL2. The increased steric bulk of bL2 as compared to the more commonly used 2,9-dimesityl-1,10-phenanthroline blocking ligand prohibits intramolecular ligand–ligand interaction, which is unique among CuHETPHEN complexes. The ground state optical and redox properties of CuHETPHEN complexesmore » are responsive to the substitution on the blocking ligand even though the differences in structure are far removed from the Cu(I) center. Transient optical spectroscopy was used to understand the excited state kinetics in both coordinating and non-coordinating solvents following visible excitation. Substitution of the blocking phenanthroline ligand has a significant impact on the 3MLCT decay and can be used to increase the excited state lifetime by 50%. Electronic structure calculations established relationships between ground and excited state properties, and general entatic state concepts are discussed for copper photosensitizers. This work contributes to the growing library of CuHETPHEN complexes and broadens the fundamental understanding of their ground and excited state properties.« less

The Sensorimotor System Can Sculpt Behaviorally Relevant Representations for Motor Learning

PubMed Central

2016-01-01

Abstract The coordinate system in which humans learn novel motor skills is controversial. The representation of sensorimotor skills has been extensively studied by examining generalization after learning perturbations specifically designed to be ambiguous as to their coordinate system. Recent studies have found that learning is not represented in any simple coordinate system and can potentially be accounted for by a mixed representation. Here, instead of probing generalization, which has led to conflicting results, we examine whether novel dynamics can be learned when explicitly and unambiguously presented in particular coordinate systems. Subjects performed center–out reaches to targets in the presence of a force field, while varying the orientation of their hand (i.e., the wrist angle) across trials. Different groups of subjects experienced force fields that were explicitly presented either in Cartesian coordinates (field independent of hand orientation), in object coordinates (field rotated with hand orientation), or in anti-object coordinates (field rotated counter to hand orientation). Subjects learned to represent the dynamics when presented in either Cartesian or object coordinates, learning these as well as an ambiguous force field. However, learning was slower for the object-based dynamics and substantially impaired for the anti-object presentation. Our results show that the motor system is able to tune its representation to at least two natural coordinate systems but is impaired when the representation of the task does not correspond to a behaviorally relevant coordinate system. Our results show that the motor system can sculpt its representation through experience to match those of natural tasks. PMID:27588304

Impact of orbit modeling on DORIS station position and Earth rotation estimates

NASA Astrophysics Data System (ADS)

Štěpánek, Petr; Rodriguez-Solano, Carlos Javier; Hugentobler, Urs; Filler, Vratislav

2014-04-01

The high precision of estimated station coordinates and Earth rotation parameters (ERP) obtained from satellite geodetic techniques is based on the precise determination of the satellite orbit. This paper focuses on the analysis of the impact of different orbit parameterizations on the accuracy of station coordinates and the ERPs derived from DORIS observations. In a series of experiments the DORIS data from the complete year 2011 were processed with different orbit model settings. First, the impact of precise modeling of the non-conservative forces on geodetic parameters was compared with results obtained with an empirical-stochastic modeling approach. Second, the temporal spacing of drag scaling parameters was tested. Third, the impact of estimating once-per-revolution harmonic accelerations in cross-track direction was analyzed. And fourth, two different approaches for solar radiation pressure (SRP) handling were compared, namely adjusting SRP scaling parameter or fixing it on pre-defined values. Our analyses confirm that the empirical-stochastic orbit modeling approach, which does not require satellite attitude information and macro models, results for most of the monitored station parameters in comparable accuracy as the dynamical model that employs precise non-conservative force modeling. However, the dynamical orbit model leads to a reduction of the RMS values for the estimated rotation pole coordinates by 17% for x-pole and 12% for y-pole. The experiments show that adjusting atmospheric drag scaling parameters each 30 min is appropriate for DORIS solutions. Moreover, it was shown that the adjustment of cross-track once-per-revolution empirical parameter increases the RMS of the estimated Earth rotation pole coordinates. With recent data it was however not possible to confirm the previously known high annual variation in the estimated geocenter z-translation series as well as its mitigation by fixing the SRP parameters on pre-defined values.

Variable Acceleration Force Calibration System (VACS)

NASA Technical Reports Server (NTRS)

Rhew, Ray D.; Parker, Peter A.; Johnson, Thomas H.; Landman, Drew

2014-01-01

Conventionally, force balances have been calibrated manually, using a complex system of free hanging precision weights, bell cranks, and/or other mechanical components. Conventional methods may provide sufficient accuracy in some instances, but are often quite complex and labor-intensive, requiring three to four man-weeks to complete each full calibration. To ensure accuracy, gravity-based loading is typically utilized. However, this often causes difficulty when applying loads in three simultaneous, orthogonal axes. A complex system of levers, cranks, and cables must be used, introducing increased sources of systematic error, and significantly increasing the time and labor intensity required to complete the calibration. One aspect of the VACS is a method wherein the mass utilized for calibration is held constant, and the acceleration is changed to thereby generate relatively large forces with relatively small test masses. Multiple forces can be applied to a force balance without changing the test mass, and dynamic forces can be applied by rotation or oscillating acceleration. If rotational motion is utilized, a mass is rigidly attached to a force balance, and the mass is exposed to a rotational field. A large force can be applied by utilizing a large rotational velocity. A centrifuge or rotating table can be used to create the rotational field, and fixtures can be utilized to position the force balance. The acceleration may also be linear. For example, a table that moves linearly and accelerates in a sinusoidal manner may also be utilized. The test mass does not have to move in a path that is parallel to the ground, and no re-leveling is therefore required. Balance deflection corrections may be applied passively by monitoring the orientation of the force balance with a three-axis accelerometer package. Deflections are measured during each test run, and adjustments with respect to the true applied load can be made during the post-processing stage. This paper will present the development and testing of the VASC concept.

Error Estimates for Approximate Solutions of the Riccati Equation with Real or Complex Potentials

NASA Astrophysics Data System (ADS)

Finster, Felix; Smoller, Joel

2010-09-01

A method is presented for obtaining rigorous error estimates for approximate solutions of the Riccati equation, with real or complex potentials. Our main tool is to derive invariant region estimates for complex solutions of the Riccati equation. We explain the general strategy for applying these estimates and illustrate the method in typical examples, where the approximate solutions are obtained by gluing together WKB and Airy solutions of corresponding one-dimensional Schrödinger equations. Our method is motivated by, and has applications to, the analysis of linear wave equations in the geometry of a rotating black hole.

Influence of ocean tides on the diurnal and semidiurnal earth rotation variations from VLBI observations

NASA Astrophysics Data System (ADS)

Gubanov, V. S.; Kurdubov, S. L.

2015-05-01

The International astrogeodetic standard IERS Conventions (2010) contains a model of the diurnal and semidiurnal variations in Earth rotation parameters (ERPs), the pole coordinates and the Universal Time, arising from lunisolar tides in the world ocean. This model was constructed in the mid-1990s through a global analysis of Topex/Poseidon altimetry. The goal of this study is to try to estimate the parameters of this model by processing all the available VLBI observations on a global network of stations over the last 35 years performed within the framework of IVS (International VLBI Service) geodetic programs. The complexity of the problemlies in the fact that the sought-for corrections to the parameters of this model lie within 1 mm and, thus, are at the limit of their detectability by all currently available methods of ground-based positional measurements. This requires applying universal software packages with a high accuracy of reduction calculations and a well-developed system of controlling the simultaneous adjustment of observational data to analyze long series of VLBI observations. This study has been performed with the QUASAR software package developed at the Institute of Applied Astronomy of the Russian Academy of Sciences. Although the results obtained, on the whole, confirm a high accuracy of the basic model in the IERS Conventions (2010), statistically significant corrections that allow this model to be refined have been detected for some harmonics of the ERP variations.

Tidal disruptions by rotating black holes: relativistic hydrodynamics with Newtonian codes

NASA Astrophysics Data System (ADS)

Tejeda, Emilio; Gafton, Emanuel; Rosswog, Stephan; Miller, John C.

2017-08-01

We propose an approximate approach for studying the relativistic regime of stellar tidal disruptions by rotating massive black holes. It combines an exact relativistic description of the hydrodynamical evolution of a test fluid in a fixed curved space-time with a Newtonian treatment of the fluid's self-gravity. Explicit expressions for the equations of motion are derived for Kerr space-time using two different coordinate systems. We implement the new methodology within an existing Newtonian smoothed particle hydrodynamics code and show that including the additional physics involves very little extra computational cost. We carefully explore the validity of the novel approach by first testing its ability to recover geodesic motion, and then by comparing the outcome of tidal disruption simulations against previous relativistic studies. We further compare simulations in Boyer-Lindquist and Kerr-Schild coordinates and conclude that our approach allows accurate simulation even of tidal disruption events where the star penetrates deeply inside the tidal radius of a rotating black hole. Finally, we use the new method to study the effect of the black hole spin on the morphology and fallback rate of the debris streams resulting from tidal disruptions, finding that while the spin has little effect on the fallback rate, it does imprint heavily on the stream morphology, and can even be a determining factor in the survival or disruption of the star itself. Our methodology is discussed in detail as a reference for future astrophysical applications.

Metal-isonitrile adducts for preparing radionuclide complexes for labelling and imaging agents

DOEpatents

Jones, Alun G.; Davison, Alan; Abrams, Michael J.

1987-01-01

A method for preparing a coordination complex of an isonitrile ligand and radionuclide such as Tc, Ru, Co, Pt, Fe, Os, Ir, W, Re, Cr, Mo, Mn, Ni, Rh, Pd, Nb and Ta is disclosed. The method comprises preparing a soluble metal adduct of said isonitrile ligand by admixing said ligand with a salt of a displaceable metal having a complete d-electron shell selected from the group consisting of Zn, Ga, Cd, In, Sn, Hg, Tl, Pb and Bi to form a soluble metal-isonitrile salt, and admixing said metal isonitrile salt with a salt comprising said radioactive metal in a suitable solvent to displace said displaceable metal with the radioactive metal thereby forming said coordination. The complex is useful as a diagnostic agent for labelling liposomes or vesicles, and selected living cells containing lipid membranes, such as blood clots, myocardial tissue, gall bladder tissue, etc.

Design and performance of daily quality assurance system for carbon ion therapy at NIRS

NASA Astrophysics Data System (ADS)

Saotome, N.; Furukawa, T.; Hara, Y.; Mizushima, K.; Tansho, R.; Saraya, Y.; Shirai, T.; Noda, K.

2017-09-01

At National Institute of Radiological Sciences (NIRS), we have been commissioning a rotating-gantry system for carbon-ion radiotherapy. This rotating gantry can transport heavy ions at 430 MeV/u to an isocenter with irradiation angles of ±180° that can rotate around the patient so that the tumor can be irradiated from any direction. A three-dimensional pencil-beam scanning irradiation system equipped with the rotating gantry enables the optimal use of physical characteristics of carbon ions to provide accurate treatment. To ensure the treatment quality using such a complex system, the calibration of the primary dose monitor, output check, range check, dose rate check, machine safety check, and some mechanical tests should be performed efficiently. For this purpose, we have developed a measurement system dedicated for quality assurance (QA) of this gantry system: the Daily QA system. The system consists of an ionization chamber system and a scintillator system. The ionization chamber system is used for the calibration of the primary dose monitor, output check, and dose rate check, and the scintillator system is used for the range check, isocenter, and gantry angle. The performance of the Daily QA system was verified by a beam test. The stability of the output was within 0.5%, and the range was within 0.5 mm. The coincidence of the coordinates between the patient-positioning system and the irradiation system was verified using the Daily QA system. Our present findings verified that the new Daily QA system for a rotating gantry is capable of verifying the irradiation system with sufficient accuracy.

Coordination behavior of ligand based on NNS and NNO donors with ruthenium(III) complexes and their catalytic and DNA interaction studies

NASA Astrophysics Data System (ADS)

Manikandan, R.; Viswnathamurthi, P.

2012-11-01

Reactions of 2-acetylpyridine-thiosemicarbazone HL1, 2-acetylpyridine-4-methyl-thiosemicarbazone HL2, 2-acetylpyridine-4-phenyl-thiosemicarbazone HL3 and 2-acetylpyridine-semicarbazone HL4 with ruthenium(III) precursor complexes were studied and the products were characterized by analytical and spectral (FT-IR, electronic, EPR and EI-MS) methods. The ligands coordinated with the ruthenium(III) ion via pyridine nitrogen, azomethine nitrogen and thiolate sulfur/enolate oxygen. An octahedral geometry has been proposed for all the complexes based on the studies. All the complexes are redox active and display an irreversible and quasireversible metal centered redox processes. Further, the catalytic activity of the new complexes has been investigated for the transfer hydrogenation of ketones in the presence of isopropanol/KOH and the Kumada-Corriu coupling of aryl halides with aryl Grignard reagents. The DNA cleavage efficiency of new complexes has also been tested.

Synthesis, characterization and anticancer activities of two lanthanide(III) complexes with a nicotinohydrazone ligand

NASA Astrophysics Data System (ADS)

Xu, Zhou-Qin; Mao, Xian-Jie; Jia, Lei; Xu, Jun; Zhu, Tao-Feng; Cai, Hong-Xin; Bie, Hong-Yan; Chen, Ru-Hua; Ma, Tie-liang

2015-12-01

Two isostructural acylhydrazone based complexes, namely [Ce(penh)2(H2O)4](NO3)3·4H2O (1) and [Sm(penh)2(NO3)2](NO3)·C2H5OH (2) (penh = 2-acetylpyridine nicotinohydrazone), have been obtained and characterized by physico-chemical and spectroscopic methods. The ten-coordinated lanthanide metal ion in each complex is surrounded by two independent tridentate neutral acylhydrazones with two ON2 donor sets. The other four coordination oxygen atoms are from four water molecules and two bidentate nitrate anions for complexes 1 and 2, respectively, thus giving distorted bicapped square antiprism geometry. Both complexes have excellent antitumor activity towards human pancreatic cancer (PATU8988), human colorectal cancer (lovo) and human gastric cancer(SGC7901) cell line. Furthermore, the cell apoptosis of complex 1 is detected by AnnexinV/PI flow cytometry.

a Numerical Method for Stability Analysis of Pinned Flexible Mechanisms

NASA Astrophysics Data System (ADS)

Beale, D. G.; Lee, S. W.

1996-05-01

A technique is presented to investigate the stability of mechanisms with pin-jointed flexible members. The method relies on a special floating frame from which elastic link co-ordinates are defined. Energies are easily developed for use in a Lagrange equation formulation, leading to a set of non-linear and mixed ordinary differential-algebraic equations of motion with constraints. Stability and bifurcation analysis is handled using a numerical procedure (generalized co-ordinate partitioning) that avoids the tedious and difficult task of analytically reducing the system of equations to a number equalling the system degrees of freedom. The proposed method was then applied to (1) a slider-crank mechanism with a flexible connecting rod and crank of constant rotational speed, and (2) a four-bar linkage with a flexible coupler with a constant speed crank. In both cases, a single pinned-pinned beam bending mode is employed to develop resonance curves and stability boundaries in the crank length-crank speed parameter plane. Flip and fold bifurcations are common occurrences in both mechanisms. The accuracy of the proposed method was also verified by comparison with previous experimental results [1].

Odd-even parity splittings and octupole correlations in neutron-rich Ba isotopes

NASA Astrophysics Data System (ADS)

Fu, Y.; Wang, H.; Wang, L.-J.; Yao, J. M.

2018-02-01

The odd-even parity splittings in low-lying parity-doublet states of atomic nuclei with octupole correlations have usually been interpreted as rotational excitations on top of octupole vibration in the language of collective models. In this paper, we report a deep analysis of the odd-even parity splittings in the parity-doublet states of neutron-rich Ba isotopes around neutron number N =88 within a full microscopic framework of beyond-mean-field multireference covariant energy density functional theory. The dynamical correlations related to symmetry restoration and quadrupole-octupole shape fluctuation are taken into account with a generator coordinate method combined with parity, particle-number, and angular-momentum projections. We show that the behavior of odd-even parity splittings is governed by the interplay of rotation, quantum tunneling, and shape evolution. Similar to 224Ra, a picture of rotation-induced octupole shape stabilization in the positive-parity states is exhibited in the neutron-rich Ba isotopes.

Few-Body Techniques Using Coordinate Space for Bound and Continuum States

NASA Astrophysics Data System (ADS)

Garrido, E.

2018-05-01

These notes are a short summary of a set of lectures given within the frame of the "Critical Stability of Quantum Few-Body Systems" International School held in the Max Planck Institute for the Physics of Complex Systems (Dresden). The main goal of the lectures has been to provide the basic ingredients for the description of few-body systems in coordinate space. The hyperspherical harmonic and the adiabatic expansion methods are introduced in detail, and subsequently used to describe bound and continuum states. The expressions for the cross sections and reaction rates for three-body processes are derived. The case of resonant scattering and the complex scaling method as a tool to obtain the resonance energy and width is also introduced.

Motion correction for radiation therapy of prostate using B-mode ultrasound

NASA Astrophysics Data System (ADS)

Hummel, Johann; Figl, Michael; Schmidbauer, Jörg; Tinzl, Martina; Bergmann, Helmar; Birkfellner, Wolfgang

2007-03-01

The use of intensity modulated radiation therapy promises to spare organs at risk by applying better dose distribution on the tumor. The specific challenge of this methods is the exact positioning of the patient and the localization of the exposured organ. With respect to the filling of rectum and bladder the prostate can move several millimeters up to centimeters. Therefore, the position of the prostate should be determinated and corrected daily before irradiation. We used a B-mode US machine (Ultramark 9, advanced Technology Laboratories, USA) which was calibrated using an optical tracking system (Polaris, NDI, Can). After correct positioning of the patient in the simulation room three anatomical markers (apex prostate, prostate lateral sinister/dexter) were identified and their positions calculated with respect to the coordinate system of the simulator. The same situation is given in the treatment room. Both, simulator and accelerator are registered by a simple point-to-point registration using a block with five drilled holes with known coordinates in the block coordinate system. The block is aligned by means of laser markers. When the patient is placed on the treatment table, the three anatomical landmarks are located on the US images and their positions are calculated with respect to the coordinate system of the treatment room. Applying a point-to-point registration results in a rotation matrix and a translation vector in the desired coordinate system which can be used for repositioning by translating and rotating the patient table. Additionally, a fiducial registration error (FRE) is calculated which gives a dimension of the accuracy the three points were identified. We found an fiducial registration error (FRE) of 2.4 mm +/- 1.2 mm for the point-to-point registration of the anatomical landmarks. The FRE for the point-to-point registration between the block and the optical tracking system was 0.5 mm +/- 0.2 mm. According to the US calibration we found an error of 0.8 mm +/- 0.2 mm.

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.

Analytical Solution for Low-Thrust Minimum Time Control of a Satellite Formation

DTIC Science & Technology

2004-09-01

The Classical Clohessy - Wiltshire Equations . . . . . . . . . A-1 A.1 Hill’s Rotating Coordinate Frame . . . . . . . . . . . . . . . A-1 A.2 Kinematics...9 A.1. The Clohessy and Wiltshire coordinate frame with x in the radial direction and y in the velocity direction. . . . . . . . . . . . . . . . A-1 B...coordinate system and approx- imations made by Clohessy and Wiltshire , combined with body-fixed thruster control, result in a linearized dynamic system. The

[Use of social and health primary care services for older people with complex needs: Comparison of three types of gerontological coordination].

PubMed

de Stampa, M; Bagaragaza, E; Herr, M; Aegerter, P; Vedel, I; Bergman, H; Ankri, J

2014-10-01

Older people with complex needs live mainly at home. Several types of gerontological coordinations have been established on the French territory to meet their needs and to implement social and primary health care services. But we do not have any information on the use of these services at home as a function of the coordination method used. We compared the use of home care services for older people with complex needs in three types of coordination with 12 months' follow-up. The three coordinations regrouped a gerontological network with case management (n=105 persons), a nursing home service (SSIAD) with a nurse coordination (n=206 persons) and an informal coordination with a non-professional caregiver (n=117 persons). At t0, the older people addressed to the gerontological network had less access to the services offered at home; those followed by the SSIAD had the highest number of services and of weekly interventions. Hours of weekly services were two-fold higher in those with the informal coordination. At t12, there was an improvement in access to services for the network group with case management and an overall increase in the use of professional services at home with no significant difference between the three groups. The use of social and primary health care services showed differences between the three gerontological coordinations. The one-year evolution in the use of home services was comparable between the groups without an explosion in the number of services in the network group with case management. Copyright © 2014 Elsevier Masson SAS. All rights reserved.

Shaping Cutter Original Profile for Fine-module Ratchet Teeth Cutting

NASA Astrophysics Data System (ADS)

Sharkov, O. V.; Koryagin, S. I.; Velikanov, N. L.

2018-03-01

The methods for determining geometric characteristics of a theoretical original profile of the cutter for cutting ratchet teeth with a module of 0.3–1.0 mm are considered in the article. Design models describing the shaping process of cutting edges of cutter teeth are developed. Systems of expressions for determining coordinates of the points of front and back edges of cutter teeth; the workpiece angles of rotation during the cutting process; the minimum cutter radius are received. The basic data when using the proposed technique are: radii of circumferences passing through cavities of cutter teeth and external cut teeth; the gradient angle and length of straight section of the front edge of a cut tooth; angles of rotation of the cutter and the workpiece at the moment of shaping.

Non-collinear magnetism with analytic Bond-Order Potentials

NASA Astrophysics Data System (ADS)

Ford, Michael E.; Pettifor, D. G.; Drautz, Ralf

2015-03-01

The theory of analytic Bond-Order Potentials as applied to non-collinear magnetic structures of transition metals is extended to take into account explicit rotations of Hamiltonian and local moment matrix elements between locally and globally defined spin-coordinate systems. Expressions for the gradients of the energy with respect to the Hamiltonian matrix elements, the interatomic forces and the magnetic torques are derived. The method is applied to simulations of the rotation of magnetic moments in α iron, as well as α and β manganese, based on d-valent orthogonal tight-binding parametrizations of the electronic structure. A new weighted-average terminator is introduced to improve the convergence of the Bond-Order Potential energies and torques with respect to tight-binding reference values, although the general behavior is qualitatively correct for low-moment expansions.

[A method for reproducing amnesia in mice by the complex extremal exposure].

PubMed

Iasnetsov, V V; Provornova, N A

2003-01-01

It is suggested to reproduce a retrograde amnesia in mice by means of a complex extremal action: emaciating swim in cold water with simultaneous wheel rotation. It was found that nootropes such as pyracetam, mexidol, semax, nooglutil, acephen, and noopept fully or completely prevent from the amnesia development.

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

Kohler, Lars; Hadt, Ryan G.; Hayes, Dugan

In this paper we describe the synthesis of a new phenanthroline ligand, 2,9-di(2,4,6-tri-isopropyl-phenyl)-1,10-phenanthroline (bL2) and its use as the blocking ligand in the preparation of two new heteroleptic Cu(I)diimine complexes. Analysis of the CuHETPHEN single crystal structures shows a distinct distortion from an ideal tetrahedral geometry around the Cu(I) center, forced by the secondary phenanthroline ligand rotating to accommodate the isopropyl groups of bL2. The increased steric bulk of bL2 as compared to the more commonly used 2,9-dimesityl-1,10-phenanthroline blocking ligand prohibits intramolecular ligand–ligand interaction, which is unique among CuHETPHEN complexes. The ground state optical and redox properties of CuHETPHEN complexesmore » are responsive to the substitution on the blocking ligand even though the differences in structure are far removed from the Cu(I) center. Transient optical spectroscopy was used to understand the excited state kinetics in both coordinating and non-coordinating solvents following visible excitation. Substitution of the blocking phenanthroline ligand has a significant impact on the 3MLCT decay and can be used to increase the excited state lifetime by 50%. Electronic structure calculations established relationships between ground and excited state properties, and general entatic state concepts are discussed for copper photosensitizers. This work contributes to the growing library of CuHETPHEN complexes and broadens the fundamental understanding of their ground and excited state properties.« less

Crystal structure of octa­kis­(4-meth­oxy­pyridinium) bis­(4-meth­oxy­pyridine-κN)tetra­kis­(thio­cyanato-κN)ferrate(III) bis­[(4-meth­oxypyri­dine-κN)pentakis­(thio­cyanato-κN)ferrate(III)] hexa­kis­(thio­cyanato-κN)ferrate(III) with iron in three different octa­hedral coordination environments

PubMed Central

Jochim, Aleksej; Jess, Inke; Näther, Christian

2018-01-01

The crystal structure of the title salt, (C6H8NO)8[Fe(NCS)4(C6H7NO)2][Fe(NCS)5(C6H7NO)]2[Fe(NCS)6], comprises three negatively charged octa­hedral FeIII complexes with different coordination environments in which the FeIII atoms are coordinated by a different number of thio­cyanate anions and 4-meth­oxy­pyridine ligands. Charge balance is achieved by 4-meth­oxy­pyridinium cations. The asymmetric unit consists of three FeIII cations, one of which is located on a centre of inversion, one on a twofold rotation axis and one in a general position, and ten thio­cyanate anions, two 4-meth­oxy­pyridine ligands and 4-meth­oxy­pyridinium cations (one of which is disordered over two sets of sites). Beside to Coulombic inter­actions between organic cations and the ferrate(III) anions, weak N—H⋯S hydrogen-bonding inter­actions involving the pyridinium N—H groups of the cations and the thio­cyanate S atoms of the complex anions are mainly responsible for the cohesion of the crystal structure. PMID:29765708

Linguistic Complexity, Speech Production, and Comprehension in Parkinson's Disease: Behavioral and Physiological Indices

ERIC Educational Resources Information Center

Walsh, Bridget; Smith, Anne

2011-01-01

Purpose: To investigate the effects of increased syntactic complexity and utterance length demands on speech production and comprehension in individuals with Parkinson's disease (PD) using behavioral and physiological measures. Method: Speech response latency, interarticulatory coordinative consistency, accuracy of speech production, and response…

Synthesis, structure, luminescence and photocatalytic properties of an uranyl-2,5-pyridinedicarboxylate coordination polymer

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

Si, Zhen-Xiu; Xu, Wei, E-mail: xuwei@nbu.edu.cn; Zheng, Yue-Qing, E-mail: yqzhengmc@163.com

2016-07-15

An uranium coordination polymer, namely [(UO{sub 2}(pydc)(H{sub 2}O)]·H{sub 2}O (1) (H{sub 2}pydc=2,5-pyridinedicarboxylic acid), has been obtained by hydrothermal method and characterized by X-ray single crystal structure determination. Structural analysis reveals that complex 1 exhibits 1D chain coordination polymer, in which UO{sub 2}{sup 2+} ions are bridged by 2,5-pyridinedicarboxylate ligands and the chains are connected into a 3D supramolecular network by O–H···O hydrogen bond interactions and π–π stacking interactions. The photocatalytic properties of 1 for degradation of methylene blue (MB), Rhodamine B (RhB) and methyl orange (MO) under Hg-lamp irradiation have been performed, and the amount of the catalyst as wellmore » as Hg-lamp irradiation with different power on the photodegradation efficiency of MB have been investigated. Elemental analyses, infrared spectroscopy, TG-DTA analyses and luminescence properties were also discussed. - Graphical abstract: Complex 1 exhibits 1D chain coordination polymer in which UO{sub 2}{sup 2+} ions are bridged by 2,5-pyridinedicarboxylate ligand. Photoluminescence studies reveal that complex 1 exhibits characteristic emissions of uranyl centers. The compound is selective to degraded dye and displays good photocatalytic activities for the degradation of MB under Hg-lamp. Display Omitted - Highlights: • Complex 1 exhibits 1D chain coordination polymer. • Complex 1 could degrade methylene blue and Rhodamine B under Hg-lamp irradiation. • Luminescent property of 1 has been studied.« less

Time-Series Analysis of Embodied Interaction: Movement Variability and Complexity Matching As Dyadic Properties

PubMed Central

Zapata-Fonseca, Leonardo; Dotov, Dobromir; Fossion, Ruben; Froese, Tom

2016-01-01

There is a growing consensus that a fuller understanding of social cognition depends on more systematic studies of real-time social interaction. Such studies require methods that can deal with the complex dynamics taking place at multiple interdependent temporal and spatial scales, spanning sub-personal, personal, and dyadic levels of analysis. We demonstrate the value of adopting an extended multi-scale approach by re-analyzing movement time-series generated in a study of embodied dyadic interaction in a minimal virtual reality environment (a perceptual crossing experiment). Reduced movement variability revealed an interdependence between social awareness and social coordination that cannot be accounted for by either subjective or objective factors alone: it picks out interactions in which subjective and objective conditions are convergent (i.e., elevated coordination is perceived as clearly social, and impaired coordination is perceived as socially ambiguous). This finding is consistent with the claim that interpersonal interaction can be partially constitutive of direct social perception. Clustering statistics (Allan Factor) of salient events revealed fractal scaling. Complexity matching defined as the similarity between these scaling laws was significantly more pronounced in pairs of participants as compared to surrogate dyads. This further highlights the multi-scale and distributed character of social interaction and extends previous complexity matching results from dyadic conversation to non-verbal social interaction dynamics. Trials with successful joint interaction were also associated with an increase in local coordination. Consequently, a local coordination pattern emerges on the background of complex dyadic interactions in the PCE task and makes joint successful performance possible. PMID:28018274

Numerical simulation of rotating body movement in medium with various densities

NASA Astrophysics Data System (ADS)

Tenenev, Valentin A.; Korolev, Stanislav A.; Rusyak, Ivan G.

2016-10-01

The paper proposes an approach to calculate the motion of rotating bodies in resisting medium by solving the Kirchhoff equations of motion in a coordinate system moving with the body and in determination of aerodynamic characteristics of the body with a given geometry by solving the Navier-Stokes equations. We present the phase trajectories of the perturbed motion of a rotating projectile in media with different densities: gas and liquid.

Mathematical Analysis of the Effect of Rotor Geometry on Cup Anemometer Response

PubMed Central

Sanz-Andrés, Ángel; Sorribes-Palmer, Félix

2014-01-01

The calibration coefficients of two commercial anemometers equipped with different rotors were studied. The rotor cups had the same conical shape, while the size and distance to the rotation axis varied. The analysis was based on the 2-cup positions analytical model, derived using perturbation methods to include second-order effects such as pressure distribution along the rotating cups and friction. The comparison with the experimental data indicates a nonuniform distribution of aerodynamic forces on the rotating cups, with higher forces closer to the rotating axis. The 2-cup analytical model is proven to be accurate enough to study the effect of complex forces on cup anemometer performance. PMID:25110735

Crystal structures of two mononuclear complexes of terbium(III) nitrate with the tripodal alcohol 1,1,1-tris­(hy­droxy­meth­yl)propane

PubMed Central

Gregório, Thaiane; Giese, Siddhartha O. K.; Nunes, Giovana G.; Soares, Jaísa F.; Hughes, David L.

2017-01-01

Two new mononuclear cationic complexes in which the TbIII ion is bis-chelated by the tripodal alcohol 1,1,1-tris­(hy­droxy­meth­yl)propane (H3 L Et, C6H14O3) were prepared from Tb(NO3)3·5H2O and had their crystal and mol­ecular structures solved by single-crystal X-ray diffraction analysis after data collection at 100 K. Both products were isolated in reasonable yields from the same reaction mixture by using different crystallization conditions. The higher-symmetry complex dinitratobis[1,1,1-tris­(hy­droxy­meth­yl)propane]­terbium(III) nitrate di­meth­oxy­ethane hemisolvate, [Tb(NO3)2(H3 L Et)2]NO3·0.5C4H10O2, 1, in which the lanthanide ion is 10-coordinate and adopts an s-bicapped square-anti­prismatic coordination geometry, contains two bidentate nitrate ions bound to the metal atom; another nitrate ion functions as a counter-ion and a half-mol­ecule of di­meth­oxy­ethane (completed by a crystallographic twofold rotation axis) is also present. In product aqua­nitratobis[1,1,1-tris­(hy­droxy­meth­yl)propane]­terbium(III) dinitrate, [Tb(NO3)(H3 L Et)2(H2O)](NO3)2, 2, one bidentate nitrate ion and one water mol­ecule are bound to the nine-coordinate terbium(III) centre, while two free nitrate ions contribute to charge balance outside the tricapped trigonal-prismatic coordination polyhedron. No free water mol­ecule was found in either of the crystal structures and, only in the case of 1, di­meth­oxy­ethane acts as a crystallizing solvent. In both mol­ecular structures, the two tripodal ligands are bent to one side of the coordination sphere, leaving room for the anionic and water ligands. In complex 2, the methyl group of one of the H3 L Et ligands is disordered over two alternative orientations. Strong hydrogen bonds, both intra- and inter­molecular, are found in the crystal structures due to the number of different donor and acceptor groups present. PMID:28217359

Products of multiple Fourier series with application to the multiblade transformation

NASA Technical Reports Server (NTRS)

Kunz, D. L.

1981-01-01

A relatively simple and systematic method for forming the products of multiple Fourier series using tensor like operations is demonstrated. This symbolic multiplication can be performed for any arbitrary number of series, and the coefficients of a set of linear differential equations with periodic coefficients from a rotating coordinate system to a nonrotating system is also demonstrated. It is shown that using Fourier operations to perform this transformation make it easily understood, simple to apply, and generally applicable.

A Lag in Speech Motor Coordination during Sentence Production Is Associated with Stuttering Persistence in Young Children

ERIC Educational Resources Information Center

Usler, Evan; Smith, Anne; Weber, Christine

2017-01-01

Purpose: The purpose of this study was to determine if indices of speech motor coordination during the production of sentences varying in sentence length and syntactic complexity were associated with stuttering persistence versus recovery in 5- to 7-year-old children. Methods: We compared children with persistent stuttering (CWS-Per) with children…

The effects of micro-implant assisted rapid palatal expansion (MARPE) on the nasomaxillary complex--a finite element method (FEM) analysis.

PubMed

MacGinnis, Matt; Chu, Howard; Youssef, George; Wu, Kimberley W; Machado, Andre Wilson; Moon, Won

2014-08-29

Orthodontic palatal expansion appliances have been widely used with satisfactory and, most often, predictable clinical results. Recently, clinicians have successfully utilized micro-implants with palatal expander designs to work as anchors to the palate to achieve more efficient skeletal expansion and to decrease undesired dental effects. The purpose of the study was to use finite element method (FEM) to determine the stress distribution and displacement within the craniofacial complex when simulated conventional and micro-implant-assisted rapid palatal expansion (MARPE) expansion forces are applied to the maxilla. The simulated stress distribution produced within the palate and maxillary buttresses in addition to the displacement and rotation of the maxilla could then be analyzed to determine if micro-implants aid in skeletal expansion. A three-dimensional (3D) mesh model of the cranium with associated maxillary sutures was developed using computed tomography (CT) images and Mimics modeling software. To compare transverse expansion stresses in rapid palatal expansion (RPE) and MARPE, expansion forces were distributed to differing points on the maxilla and evaluated with ANSYS simulation software. The stresses distributed from forces applied to the maxillary teeth are distributed mainly along the trajectories of the three maxillary buttresses. In comparison, the MARPE showed tension and compression directed to the palate, while showing less rotation, and tipping of the maxillary complex. In addition, the conventional hyrax displayed a rotation of the maxilla around the teeth as opposed to the midpalatal suture of the MARPE. This data suggests that the MARPE causes the maxilla to bend laterally, while preventing unwanted rotation of the complex. In conclusion, the MARPE may be beneficial for hyperdivergent patients, or those that have already experienced closure of the midpalatal suture, who require palatal expansion and would worsen from buccal tipping of the teeth or maxillary complex.

Crustal dynamics project data analysis, 1991: VLBI geodetic results, 1979 - 1990

NASA Technical Reports Server (NTRS)

Ma, C.; Ryan, J. W.; Caprette, D. S.

1992-01-01

The Goddard VLBI group reports the results of analyzing 1412 Mark II data sets acquired from fixed and mobile observing sites through the end of 1990 and available to the Crustal Dynamics Project. Three large solutions were used to obtain Earth rotation parameters, nutation offsets, global source positions, site velocities, and baseline evolution. Site positions are tabulated on a yearly basis from 1979 through 1992. Site velocities are presented in both geocentric Cartesian coordinates and topocentric coordinates. Baseline evolution is plotted for 175 baselines. Rates are computed for earth rotation and nutation parameters. Included are 104 sources, 88 fixed stations and mobile sites, and 688 baselines.

Functionally relevant protein motions: Extracting basin-specific collective coordinates from molecular dynamics trajectories

NASA Astrophysics Data System (ADS)

Pan, Patricia Wang; Dickson, Russell J.; Gordon, Heather L.; Rothstein, Stuart M.; Tanaka, Shigenori

2005-01-01

Functionally relevant motion of proteins has been associated with a number of atoms moving in a concerted fashion along so-called "collective coordinates." We present an approach to extract collective coordinates from conformations obtained from molecular dynamics simulations. The power of this technique for differentiating local structural fuctuations between classes of conformers obtained by clustering is illustrated by analyzing nanosecond-long trajectories for the response regulator protein Spo0F of Bacillus subtilis, generated both in vacuo and using an implicit-solvent representation. Conformational clustering is performed using automated histogram filtering of the inter-Cα distances. Orthogonal (varimax) rotation of the vectors obtained by principal component analysis of these interresidue distances for the members of individual clusters is key to the interpretation of collective coordinates dominating each conformational class. The rotated loadings plots isolate significant variation in interresidue distances, and these are associated with entire mobile secondary structure elements. From this we infer concerted motions of these structural elements. For the Spo0F simulations employing an implicit-solvent representation, collective coordinates obtained in this fashion are consistent with the location of the protein's known active sites and experimentally determined mobile regions.

A Lag in Speech Motor Coordination During Sentence Production Is Associated With Stuttering Persistence in Young Children

PubMed Central

Smith, Anne; Weber, Christine

2017-01-01

Purpose The purpose of this study was to determine if indices of speech motor coordination during the production of sentences varying in sentence length and syntactic complexity were associated with stuttering persistence versus recovery in 5- to 7-year-old children. Methods We compared children with persistent stuttering (CWS-Per) with children who had recovered (CWS-Rec), and children who do not stutter (CWNS). A kinematic measure of articulatory coordination, lip aperture variability (LAVar), and overall movement duration were computed for perceptually fluent sentence productions varying in length and syntactic complexity. Results CWS-Per exhibited higher LAVar across sentence types compared to CWS-Rec and CWNS. For the participants who successfully completed the experimental paradigm, the demands of increasing sentence length and syntactic complexity did not appear to disproportionately affect the speech motor coordination of CWS-Per compared to their recovered and fluent peers. However, a subset of CWS-Per failed to produce the required number of accurate utterances. Conclusions These findings support our hypothesis that the speech motor coordination of school-age CWS-Per, on average, is less refined and less mature compared to CWS-Rec and CWNS. Childhood recovery from stuttering is characterized, in part, by overcoming an earlier occurring maturational lag in speech motor development. PMID:28056137

Deformation analysis of the unified lunar control networks

NASA Astrophysics Data System (ADS)

Iz, H. Bâki; Chen, Yong Qi; King, Bruce Anthony; Ding, Xiaoli; Wu, Chen

2009-12-01

This study compares the latest Unified Lunar Control Network, ULCN 2005, solution with the earlier ULCN 1994 solution at global and local scales. At the global scale, the relative rotation, translation, and deformation (normal strains and shears) parameters between the two networks are estimated as a whole using their colocated station Cartesian coordinate differences. At the local scale, the network station coordinate differences are examined in local topocentric coordinate systems whose origins are located at the geometric center of quadrangles and tetrahedrons. This study identified that the omission of the topography in the old ULCN solutions shifted the geometric center of the lunar figure up to 5 km in the lunar equatorial plane and induced a few hundred-meter level global rotations of the ULCN 1994 reference frame with respect to ULCN 2005. The displacements between the old and new control networks are less than ± 2 km on the average at the local scale, which behave like translations, caused by the omission of lunar topography in the earlier solution. The contribution of local rigid body rotations and dilatational and compressional components to the local displacements are approximately ± 100 m for a quadrangle/tetrahedron of an average side length of 10 km.

Control of linear modes in cylindrical resistive magnetohydrodynamics with a resistive wall, plasma rotation, and complex gain

NASA Astrophysics Data System (ADS)

Brennan, D. P.; Finn, J. M.

2014-10-01

Feedback stabilization of magnetohydrodynamic (MHD) modes in a tokamak is studied in a cylindrical model with a resistive wall, plasma resistivity, viscosity, and toroidal rotation. The control is based on a linear combination of the normal and tangential components of the magnetic field just inside the resistive wall. The feedback includes complex gain, for both the normal and for the tangential components, and it is known that the imaginary part of the feedback for the former is equivalent to plasma rotation [J. M. Finn and L. Chacon, Phys. Plasmas 11, 1866 (2004)]. The work includes (1) analysis with a reduced resistive MHD model for a tokamak with finite β and with stepfunction current density and pressure profiles, and (2) computations with a full compressible visco-resistive MHD model with smooth decreasing profiles of current density and pressure. The equilibria are stable for β = 0 and the marginal stability values βrp,rw < βrp,iw < βip,rw < βip,iw (resistive plasma, resistive wall; resistive plasma, ideal wall; ideal plasma, resistive wall; and ideal plasma, ideal wall) are computed for both models. The main results are: (a) imaginary gain with normal sensors or plasma rotation stabilizes below βrp,iw because rotation suppresses the diffusion of flux from the plasma out through the wall and, more surprisingly, (b) rotation or imaginary gain with normal sensors destabilizes above βrp,iw because it prevents the feedback flux from entering the plasma through the resistive wall to form a virtual wall. A method of using complex gain Gi to optimize in the presence of rotation in this regime with β > βrp,iw is presented. The effect of imaginary gain with tangential sensors is more complicated but essentially destabilizes above and below βrp,iw.

Synthesis, structure, spectroscopic and electrochemical properties of (2-amino-4-methylpyrimidine)-(pyridine-2,6-dicarboxylato)copper(II) monohydrate

NASA Astrophysics Data System (ADS)

Uçar, İbrahim; Karabulut, Bünyamin; Bulut, Ahmet; Büyükgüngör, Orhan

2007-05-01

The (2-amino-4-methylpyrimidine)-(pyridine-2,6-dicarboxylato)copper(II) monohydrate complex was synthesized and characterized by spectroscopic (IR, UV/Vis, EPR), thermal (TG/DTA) and electrochemical methods. X-ray structural analysis of the title complex revealed that the copper ion can be considered to have two coordination spheres. In the first coordination sphere the copper ion forms distorted square-planar geometry with trans-N 2O 2 donor set, and also the metal ion is weakly bonded to the amino-nitrogen in the layer over and to the carboxylic oxygen in the layer underneath in the second coordination sphere. The second coordination environment on the copper ion is attributed to pseudo octahedron. The powder EPR spectra of Cu(II) complex at room and liquid nitrogen temperature were recorded. The calculated g and A parameters have indicated that the paramagnetic centre is axially symmetric. The molecular orbital bond coefficients of the Cu(II) ion in d 9 state is also calculated by using EPR and optical absorption parameters. The cyclic voltammogram of the title complex investigated in DMSO (dimethylsulfoxide) solution exhibits only metal centered electroactivity in the potential range -1.25 to 1.5 V versus Ag/AgCl reference electrode.

Improved motor control method with measurements of fiber optics gyro (FOG) for dual-axis rotational inertial navigation system (RINS).

PubMed

Song, Tianxiao; Wang, Xueyun; Liang, Wenwei; Xing, Li

2018-05-14

Benefiting from frame structure, RINS can improve the navigation accuracy by modulating the inertial sensor errors with proper rotation scheme. In the traditional motor control method, the measurements of the photoelectric encoder are always adopted to drive inertial measurement unit (IMU) to rotate. However, when carrier conducts heading motion, the inertial sensor errors may no longer be zero-mean in navigation coordinate. Meanwhile, some high-speed carriers like aircraft need to roll a certain angle to balance the centrifugal force during the heading motion, which may result in non-negligible coupling errors, caused by the FOG installation errors and scale factor errors. Moreover, the error parameters of FOG are susceptible to the temperature and magnetic field, and the pre-calibration is a time-consuming process which is difficult to completely suppress the FOG-related errors. In this paper, an improved motor control method with the measurements of FOG is proposed to address these problems, with which the outer frame can insulate the carrier's roll motion and the inner frame can simultaneously achieve the rotary modulation on the basis of insulating the heading motion. The results of turntable experiments indicate that the navigation performance of dual-axis RINS has been significantly improved over the traditional method, which could still be maintained even with large FOG installation errors and scale factor errors, proving that the proposed method can relax the requirements for the accuracy of FOG-related errors.

Design of experimental studies of human performance under influences of simulated artificial gravity. [effects of rotation on psychomotor tasks

NASA Technical Reports Server (NTRS)

Piland, W. M.; Hausch, H. G.; Maraman, G. V.; Green, J. A.

1973-01-01

A ground based research program is now being undertaken to provide data concerning the effects of a rotating environment on man's ability to adequately perform gross and fine psychomotor tasks. Emphasis is being placed on establishing the levels of artificial gravity and rates and radii of rotation required in future space systems for preservation of crew performance and comfort. An experimental study utilizing a rotational facility to investigate crew mobility, cargo transfer and handling, and fine motor coordination at radii up to 24 meters and at rotational rates up to 5 rpm is reported.

DNA interaction studies of new nano metal based anticancer agent: validation by spectroscopic methods

NASA Astrophysics Data System (ADS)

Tabassum, Sartaj; Sharma, Girish Chandra; Arjmand, Farukh; Azam, Ameer

2010-05-01

A new nano dimensional heterobimetallic Cu-Sn containing complex as a potential drug candidate was designed, synthesized and characterized by analytical and spectral methods. The electronic absorption and electron paramagnetic resonance parameters of the complex revealed that the Cu(II) ion exhibits a square pyramidal geometry with the two pyrazole nitrogen atoms, the amine nitrogen atom and the carboxylate oxygen of the phenyl glycine chloride ligand located at the equatorial sites and the coordinated chloride ion occupying an apical position. 119Sn NMR spectral data showed a hexa-coordinated environment around the Sn(IV) metal ion. TEM, AFM and XRD measurements illustrate that the complex could induce the condensation of CT-DNA to a particulate nanostructure. The interaction of the Cu-Sn complex with CT-DNA was investigated by UV-vis absorption and emission spectroscopy, as well as cyclic voltammetric measurements. The results indicated that the complex interacts with DNA through an electrostatic mode of binding with an intrinsic binding constant Kb = 8.42 × 104 M - 1. The Cu-Sn complex exhibits effective cleavage of pBR322 plasmid DNA by an oxidative cleavage mechanism, monitored at different concentrations both in the absence and in the presence of reducing agents.

Calculations of resonances parameters for the ((2s2) 1Se, (2s2p) 1,3P0) and ((3s2) 1Se, (3s3p) 1,3P0) doubly excited states of helium-like ions with Z≤10 using a complex rotation method implemented in Scilab

NASA Astrophysics Data System (ADS)

Gning, Youssou; Sow, Malick; Traoré, Alassane; Dieng, Matabara; Diakhate, Babacar; Biaye, Mamadi; Wagué, Ahmadou

2015-01-01

In the present work a special computational program Scilab (Scientific Laboratory) in the complex rotation method has been used to calculate resonance parameters of ((2s2) 1Se, (2s2p) 1,3P0) and ((3s2) 1Se, (3s3p) 1,3P0) states of helium-like ions with Z≤10. The purpose of this study required a mathematical development of the Hamiltonian applied to Hylleraas wave function for intrashell states, leading to analytical expressions which are carried out under Scilab computational program. Results are in compliance with recent theoretical calculations.

Theoretical Study of Oxovanadium(IV) Complexation with Formamidoximate: Implications for the Design of Uranyl-Selective Adsorbents

DOE PAGES

Mehio, Nada; Ivanov, Alexander S.; Ladshaw, Austin P.; ...

2015-11-22

Poly(acrylamidoxime) fibers are the current state of the art adsorbent for mining uranium from seawater. However, the competition between uranyl (UO 2 2+) and vanadium ions poses a challenge to mining on the industrial scale. In this work, we employ density functional theory (DFT) and coupled-cluster methods (CCSD(T)) in the restricted formalism to investigate potential binding motifs of the oxovanadium(IV) ion (VO 2+) with the formamidoximate ligand. Consistent with experimental EXAFS data, the hydrated six-coordinate complex is predicted to be preferred over the hydrated five-coordinate complex. Here, our investigation of formamidoximate-VO 2+ complexes universally identified the most stable binding motifmore » formed by chelating a tautomerically rearranged imino hydroxylamine via the imino nitrogen and hydroxylamine oxygen. The alternative binding motifs for amidoxime chelation via a non-rearranged tautomer and 2 coordination are found to be ~11 kcal/mol less stable. Ultimately, the difference in the most stable VO 2+ and UO 2 2+ binding conformation has important implications for the design of more selective UO 2 2+ ligands.« less

Outcomes of a Rotational Dissection System in Gross Anatomy

ERIC Educational Resources Information Center

Marshak, David W.; Oakes, Joanne; Hsieh, Pei-Hsuan; Chuang, Alice Z.; Cleary, Leonard J.

2015-01-01

At the University of Texas Houston Medical School, a rotational dissection system was introduced to improve coordination between the Gross Anatomy and the Introduction to Clinical Medicine (ICM) courses. Six students were assigned to each cadaver and divided into two teams. For each laboratory, one team was assigned to dissect and the other to…

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).

String method for calculation of minimum free-energy paths in Cartesian space in freely-tumbling systems.

PubMed

Branduardi, Davide; Faraldo-Gómez, José D

2013-09-10

The string method is a molecular-simulation technique that aims to calculate the minimum free-energy path of a chemical reaction or conformational transition, in the space of a pre-defined set of reaction coordinates that is typically highly dimensional. Any descriptor may be used as a reaction coordinate, but arguably the Cartesian coordinates of the atoms involved are the most unprejudiced and intuitive choice. Cartesian coordinates, however, present a non-trivial problem, in that they are not invariant to rigid-body molecular rotations and translations, which ideally ought to be unrestricted in the simulations. To overcome this difficulty, we reformulate the framework of the string method to integrate an on-the-fly structural-alignment algorithm. This approach, referred to as SOMA (String method with Optimal Molecular Alignment), enables the use of Cartesian reaction coordinates in freely tumbling molecular systems. In addition, this scheme permits the dissection of the free-energy change along the most probable path into individual atomic contributions, thus revealing the dominant mechanism of the simulated process. This detailed analysis also provides a physically-meaningful criterion to coarse-grain the representation of the path. To demonstrate the accuracy of the method we analyze the isomerization of the alanine dipeptide in vacuum and the chair-to-inverted-chair transition of β -D mannose in explicit water. Notwithstanding the simplicity of these systems, the SOMA approach reveals novel insights into the atomic mechanism of these isomerizations. In both cases, we find that the dynamics and the energetics of these processes are controlled by interactions involving only a handful of atoms in each molecule. Consistent with this result, we show that a coarse-grained SOMA calculation defined in terms of these subsets of atoms yields nearidentical minimum free-energy paths and committor distributions to those obtained via a highly-dimensional string.

String method for calculation of minimum free-energy paths in Cartesian space in freely-tumbling systems

PubMed Central

Branduardi, Davide; Faraldo-Gómez, José D.

2014-01-01

The string method is a molecular-simulation technique that aims to calculate the minimum free-energy path of a chemical reaction or conformational transition, in the space of a pre-defined set of reaction coordinates that is typically highly dimensional. Any descriptor may be used as a reaction coordinate, but arguably the Cartesian coordinates of the atoms involved are the most unprejudiced and intuitive choice. Cartesian coordinates, however, present a non-trivial problem, in that they are not invariant to rigid-body molecular rotations and translations, which ideally ought to be unrestricted in the simulations. To overcome this difficulty, we reformulate the framework of the string method to integrate an on-the-fly structural-alignment algorithm. This approach, referred to as SOMA (String method with Optimal Molecular Alignment), enables the use of Cartesian reaction coordinates in freely tumbling molecular systems. In addition, this scheme permits the dissection of the free-energy change along the most probable path into individual atomic contributions, thus revealing the dominant mechanism of the simulated process. This detailed analysis also provides a physically-meaningful criterion to coarse-grain the representation of the path. To demonstrate the accuracy of the method we analyze the isomerization of the alanine dipeptide in vacuum and the chair-to-inverted-chair transition of β-D mannose in explicit water. Notwithstanding the simplicity of these systems, the SOMA approach reveals novel insights into the atomic mechanism of these isomerizations. In both cases, we find that the dynamics and the energetics of these processes are controlled by interactions involving only a handful of atoms in each molecule. Consistent with this result, we show that a coarse-grained SOMA calculation defined in terms of these subsets of atoms yields nearidentical minimum free-energy paths and committor distributions to those obtained via a highly-dimensional string. PMID:24729762

Considering Time-Scale Requirements for the Future

DTIC Science & Technology

2013-05-01

geocentric reference frame with the SI second realized on the rotating geoid as the scale unit. It is a continuous atomic time scale that was...the B8lycentric and Geocentric Celestial Reference Systems, two time scales, Barycentric Coor- dinate Time (TCB) and Geocentric Coordinate Time (TCG...defined in 2006 as a linear scaling of TCB having the approximate rate of TT. TCG is the time coordinate for the four dimensional geocentric coordinate

Minerva: Cylindrical coordinate extension for Athena

NASA Astrophysics Data System (ADS)

Skinner, M. Aaron; Ostriker, Eve C.

2013-02-01

Minerva is a cylindrical coordinate extension of the Athena astrophysical MHD code of Stone, Gardiner, Teuben, and Hawley. The extension follows the approach of Athena's original developers and has been designed to alter the existing Cartesian-coordinates code as minimally and transparently as possible. The numerical equations in cylindrical coordinates are formulated to maintain consistency with constrained transport (CT), a central feature of the Athena algorithm, while making use of previously implemented code modules such as the Riemann solvers. Angular momentum transport, which is critical in astrophysical disk systems dominated by rotation, is treated carefully.

Laplacian versus topography in the solution of the linear gravimetric boundary value problem by means of successive approximations

NASA Astrophysics Data System (ADS)

Holota, Petr; Nesvadba, Otakar

2017-04-01

The aim of this paper is to discuss the solution of the linearized gravimetric boundary value problem by means of the method of successive approximations. We start with the relation between the geometry of the solution domain and the structure of Laplace's operator. Similarly as in other branches of engineering and mathematical physics a transformation of coordinates is used that offers a possibility to solve an alternative between the boundary complexity and the complexity of the coefficients of the partial differential equation governing the solution. Laplace's operator has a relatively simple structure in terms of ellipsoidal coordinates which are frequently used in geodesy. However, the physical surface of the Earth substantially differs from an oblate ellipsoid of revolution, even if it is optimally fitted. Therefore, an alternative is discussed. A system of general curvilinear coordinates such that the physical surface of the Earth is imbedded in the family of coordinate surfaces is used. Clearly, the structure of Laplace's operator is more complicated in this case. It was deduced by means of tensor calculus and in a sense it represents the topography of the physical surface of the Earth. Nevertheless, the construction of the respective Green's function is more simple, if the solution domain is transformed. This enables the use of the classical Green's function method together with the method of successive approximations for the solution of the linear gravimetric boundary value problem expressed in terms of new coordinates. The structure of iteration steps is analyzed and where useful also modified by means of the integration by parts. Comparison with other methods is discussed.

Eye-Hand Coordination during Visuomotor Adaptation with Different Rotation Angles: Effects of Terminal Visual Feedback

PubMed Central

Rand, Miya K.; Rentsch, Sebastian

2016-01-01

This study examined adaptive changes of eye-hand coordination during a visuomotor rotation task under the use of terminal visual feedback. Young adults made reaching movements to targets on a digitizer while looking at targets on a monitor where the rotated feedback (a cursor) of hand movements appeared after each movement. Three rotation angles (30°, 75° and 150°) were examined in three groups in order to vary the task difficulty. The results showed that the 30° group gradually reduced direction errors of reaching with practice and adapted well to the visuomotor rotation. The 75° group made large direction errors of reaching, and the 150° group applied a 180° reversal shift from early practice. The 75°and 150° groups, however, overcompensated the respective rotations at the end of practice. Despite these group differences in adaptive changes of reaching, all groups gradually adapted gaze directions prior to reaching from the target area to the areas related to the final positions of reaching during the course of practice. The adaptive changes of both hand and eye movements in all groups mainly reflected adjustments of movement directions based on explicit knowledge of the applied rotation acquired through practice. Only the 30° group showed small implicit adaptation in both effectors. The results suggest that by adapting gaze directions from the target to the final position of reaching based on explicit knowledge of the visuomotor rotation, the oculomotor system supports the limb-motor system to make precise preplanned adjustments of reaching directions during learning of visuomotor rotation under terminal visual feedback. PMID:27812093

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

Full-field Deformation Measurement Techniques for a Rotating Composite Shaft

NASA Technical Reports Server (NTRS)

Kohlman, Lee W.; Ruggeri, Charles R.; Martin, Richard E.; Roberts, Gary D.; Handschuh, Robert F.; Roth, Don J.

2012-01-01

Test methods were developed to view global and local deformation in a composite tube during a test in which the tube is rotating at speeds and torques relevant to rotorcraft shafts. Digital image correlation (DIC) was used to provide quantitative displacement measurements during the tests. High speed cameras were used for the DIC measurements in order to capture images at sufficient frame rates and with sufficient resolution while the tube was rotating at speeds up to 5,000 rpm. Surface displacement data was resolved into cylindrical coordinates in order to measure rigid body rotation and global deformation of the tube. Tests were performed on both undamaged and impact damaged tubes in order to evaluate the capability to detect local deformation near an impact damaged site. Measurement of radial displacement clearly indicated a local buckling deformation near the impacted site in both dynamic and static tests. X-ray computed tomography (CT) was used to investigate variations in fiber architecture within the composite tube and to detect impact damage. No growth in the impact damage area was observed by DIC during dynamic testing or by x-ray CT in post test inspection of the composite tube.

Replica exchange Monte-Carlo simulations of helix bundle membrane proteins: rotational parameters of helices

NASA Astrophysics Data System (ADS)

Wu, H.-H.; Chen, C.-C.; Chen, C.-M.

2012-03-01

We propose a united-residue model of membrane proteins to investigate the structures of helix bundle membrane proteins (HBMPs) using coarse-grained (CG) replica exchange Monte-Carlo (REMC) simulations. To demonstrate the method, it is used to identify the ground state of HBMPs in a CG model, including bacteriorhodopsin (BR), halorhodopsin (HR), and their subdomains. The rotational parameters of transmembrane helices (TMHs) are extracted directly from the simulations, which can be compared with their experimental measurements from site-directed dichroism. In particular, the effects of amphiphilic interaction among the surfaces of TMHs on the rotational angles of helices are discussed. The proposed CG model gives a reasonably good structure prediction of HBMPs, as well as a clear physical picture for the packing, tilting, orientation, and rotation of TMHs. The root mean square deviation (RMSD) in coordinates of Cα atoms of the ground state CG structure from the X-ray structure is 5.03 Å for BR and 6.70 Å for HR. The final structure of HBMPs is obtained from the all-atom molecular dynamics simulations by refining the predicted CG structure, whose RMSD is 4.38 Å for BR and 5.70 Å for HR.

The molecular structure and vibrational spectra of corrolazine metal complexes (CzM) by density functional theory

NASA Astrophysics Data System (ADS)

Wang, Hongming; Yang, Chuanlu; Zhang, Zhihong; Wang, Meishan; Han, Keli

2006-06-01

The ground-state geometries, electronic structures and vibrational frequencies of metal corrolazine complexes, CzM (M = Mn, Co, Ni and Fe) have been studied using B3LYP/6-311g(d) method. The molecular geometries are sensitive to the species of the metal, and the bond length of the M sbnd N is increase with the metal atom radii. The ground-state electronic structures indicate that there are strong interactions between d of the metal fragments and the corrolazine fragments. The calculations also indicate that the CzNi is the stabilest among the four metal corrolazine complexes. Vibrational frequencies of these metal corrolazine complexes were also calculated and were assigned to the local coordinates of the corrolazine ring, which reveals the some common feature of the molecular vibrations of the metal corrolazine complexes as four-coordination metallocorrolazines.

A discrete geometric approach for simulating the dynamics of thin viscous threads

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

Audoly, B., E-mail: audoly@lmm.jussieu.fr; Clauvelin, N.; Brun, P.-T.

We present a numerical model for the dynamics of thin viscous threads based on a discrete, Lagrangian formulation of the smooth equations. The model makes use of a condensed set of coordinates, called the centerline/spin representation: the kinematic constraints linking the centerline's tangent to the orientation of the material frame is used to eliminate two out of three degrees of freedom associated with rotations. Based on a description of twist inspired from discrete differential geometry and from variational principles, we build a full-fledged discrete viscous thread model, which includes in particular a discrete representation of the internal viscous stress. Consistencymore » of the discrete model with the classical, smooth equations for thin threads is established formally. Our numerical method is validated against reference solutions for steady coiling. The method makes it possible to simulate the unsteady behavior of thin viscous threads in a robust and efficient way, including the combined effects of inertia, stretching, bending, twisting, large rotations and surface tension.« less

Dish layouts analysis method for concentrative solar power plant.

PubMed

Xu, Jinshan; Gan, Shaocong; Li, Song; Ruan, Zhongyuan; Chen, Shengyong; Wang, Yong; Gui, Changgui; Wan, Bin

2016-01-01

Designs leading to maximize the use of sun radiation of a given reflective area without increasing the expense on investment are important to solar power plants construction. We here provide a method that allows one to compute shade area at any given time as well as the total shading effect of a day. By establishing a local coordinate system with the origin at the apex of a parabolic dish and z -axis pointing to the sun, neighboring dishes only with [Formula: see text] would shade onto the dish when in tracking mode. This procedure reduces the required computational resources, simplifies the calculation and allows a quick search for the optimum layout by considering all aspects leading to optimized arrangement: aspect ratio, shifting and rotation. Computer simulations done with information on dish Stirling system as well as DNI data released from NREL, show that regular-spacing is not an optimal layout, shifting and rotating column by certain amount can bring more benefits.

Integration of vestibular and head movement signals in the vestibular nuclei during whole-body rotation

NASA Technical Reports Server (NTRS)

Gdowski, G. T.; McCrea, R. A.; Peterson, B. W. (Principal Investigator)

1999-01-01

Single-unit recordings were obtained from 107 horizontal semicircular canal-related central vestibular neurons in three alert squirrel monkeys during passive sinusoidal whole-body rotation (WBR) while the head was free to move in the yaw plane (2.3 Hz, 20 degrees /s). Most of the units were identified as secondary vestibular neurons by electrical stimulation of the ipsilateral vestibular nerve (61/80 tested). Both non-eye-movement (n = 52) and eye-movement-related (n = 55) units were studied. Unit responses recorded when the head was free to move were compared with responses recorded when the head was restrained from moving. WBR in the absence of a visual target evoked a compensatory vestibulocollic reflex (VCR) that effectively reduced the head velocity in space by an average of 33 +/- 14%. In 73 units, the compensatory head movements were sufficiently large to permit the effect of the VCR on vestibular signal processing to be assessed quantitatively. The VCR affected the rotational responses of different vestibular neurons in different ways. Approximately one-half of the units (34/73, 47%) had responses that decreased as head velocity decreased. However, the responses of many other units (24/73) showed little change. These cells had signals that were better correlated with trunk velocity than with head velocity. The remaining units had responses that were significantly larger (15/73, 21%) when the VCR produced a decrease in head velocity. Eye-movement-related units tended to have rotational responses that were correlated with head velocity. On the other hand, non-eye-movement units tended to have rotational responses that were better correlated with trunk velocity. We conclude that sensory vestibular signals are transformed from head-in-space coordinates to trunk-in-space coordinates on many secondary vestibular neurons in the vestibular nuclei by the addition of inputs related to head rotation on the trunk. This coordinate transformation is presumably important for controlling postural reflexes and constructing a central percept of body orientation and movement in space.

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

Chen, Wen-Hua; Yan, Hao-Jie; Chen, Hui

Dipyridyl sulphide ligands 4-(pyridin-4-ylmethylthio)pyridine (abbreviated as L1) and 3-(pyridin-4-ylmethylthio)pyridine (abbreviated as L2) have been designed and used as μ-{sub N},{sub N}-bridging linkages to construct coordination polymers with free –S–CH{sub 2}– groups as secondary donor sites. By use solvent control method, coordination polymers ([Ag{sub 3}SO{sub 4}(L1){sub 3}](Cl)·4.5H{sub 2}O){sub ∞}(1), ([Ag{sub 2}SO{sub 4}(L1){sub 2}]·6H{sub 2}O·2CH{sub 3}OH){sub ∞}(2), ([Ag{sub 2}SO{sub 4}(L2){sub 2}]·H{sub 2}O){sub ∞}(3) and ([Ag{sub 4}(SO{sub 4}){sub 2}(L2){sub 4}]·5H{sub 2}O){sub ∞}(4) with different architectures were obtained. Complexes 1, 3 and 4 feature 1D channel with different sizes and structures. Complex 1 exhibits guest exchange by THF and 1,4-dioxane, and Hg{sup 2+} sorptionmore » ability from solution due to its relative larger channel and available bonding sites of –S– exposed to the channel region. All complexes have been characterized through single-crystal and powder X-ray diffraction (PXRD), FT-IR spectra, X-ray photoelectron spectroscopy (XPS), elemental and thermogravimetric analyses. The guest exchange and Hg{sup 2+} sorption were monitored and identified, and the structure-property relationship of coordination polymers 1–4 are discussed. - Graphical abstract: Coordination polymers of silver(I) sulfate with secondary donor sites are shown guest exchange property and Hg{sup 2+} absorb ability from solution. This work provides a new method to construct functional materials with potential application. - Highlights: • New example of constructing functional coordination polymer with secondary donor methylthio group. • Guest exchange and interesting Hg(II) absorb ability from solution are investigated. • New method to construct functional materials with potential application.« less

Application of geometric algebra for the description of polymer conformations.

PubMed

Chys, Pieter

2008-03-14

In this paper a Clifford algebra-based method is applied to calculate polymer chain conformations. The approach enables the calculation of the position of an atom in space with the knowledge of the bond length (l), valence angle (theta), and rotation angle (phi) of each of the preceding bonds in the chain. Hence, the set of geometrical parameters {l(i),theta(i),phi(i)} yields all the position coordinates p(i) of the main chain atoms. Moreover, the method allows the calculation of side chain conformations and the computation of rotations of chain segments. With these features it is, in principle, possible to generate conformations of any type of chemical structure. This method is proposed as an alternative for the classical approach by matrix algebra. It is more straightforward and its final symbolic representation considerably simpler than that of matrix algebra. Approaches for realistic modeling by means of incorporation of energetic considerations can be combined with it. This article, however, is entirely focused at showing the suitable mathematical framework on which further developments and applications can be built.

Crystal structure and Hirshfeld surface analysis of aqua-bis-(nicotinamide-κN)bis-(4-sulfamoylbenzoato-κO1)copper(II).

PubMed

Hökelek, Tuncer; Yavuz, Vijdan; Dal, Hakan; Necefoğlu, Hacali

2018-01-01

In the crystal of the title complex, [Cu(C 7 H 6 NO 4 S) 2 (C 6 H 6 N 2 O) 2 (H 2 O)], the Cu II cation and the O atom of the coordinated water mol-ecule reside on a twofold rotation axis. The Cu II ion is coordinated by two carboxyl-ate O atoms of the two symmetry-related 4-sulfamoylbenzoate (SB) anions and by two N atoms of the two symmetry-related nicotinamide (NA) mol-ecules at distances of 1.978 (2) and 2.025 (3) Å, respectively, forming a slightly distorted square-planar arrangement. The distorted square-pyramidal coordination environment is completed by the water O atom in the axial position at a distance of 2.147 (4) Å. In the crystal, the mol-ecules are linked via O-H⋯O and N-H⋯O hydrogen bonds with R 2 2 (8) and R 2 2 (18) ring motifs, forming a three-dimensional architecture. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯O/O⋯H (42.2%), H⋯H (25.7%) and H⋯C/C⋯H (20.0%) inter-actions.

The rotational elements of Mars and its satellites

NASA Astrophysics Data System (ADS)

Jacobson, R. A.; Konopliv, A. S.; Park, R. S.; Folkner, W. M.

2018-03-01

The International Astronomical Union (IAU) defines planet and satellite coordinate systems relative to their axis of rotation and the angle about that axis. The rotational elements of the bodies are the right ascension and declination of the rotation axis in the International Celestial Reference Frame and the rotation angle, W, measured easterly along the body's equator. The IAU specifies the location of the body's prime meridian by providing a value for W at epoch J2000. We provide new trigonometric series representations of the rotational elements of Mars and its satellites, Phobos and Deimos. The series for Mars are from a least squares fit to the rotation model used to orient the Martian gravity field. The series for the satellites are from a least squares fit to rotation models developed in accordance with IAU conventions from recent ephemerides.

The Role of Care Coordinator for Children with Complex Care Needs: A Systematic Review

PubMed Central

Hillis, Rowan; Larkin, Philip J; Cawley, Des; Connolly, Michael

2016-01-01

Introduction: This systematic review seeks to identify the intended components of the role of care coordinator for children with complex care needs and the factors that determine its composition in practice. Theory and methods: The initial search identified 1,157 articles, of which 37 met the inclusion criteria. They were quality assessed using the SIGN hierarchy of evidence structure. Results: Core components of the role include: coordination of care needs, planning and assessment, specialist support, emotional support, administration and logistics and continuing professional development. Influencing factors on the role include the external environment (political and socio-economic), the internal environment (organisational structure and funding protocols), the skills, qualifications and experience of the coordinator, the family circumstances and the nature of the interaction between the care coordinator and the family. Discussion: The lack of consistent terminology creates challenges and there is a need for greater consensus on this issue. Organisations and healthcare professionals need to recognise the extent to which contextual factors influence the role of a care coordinator in practice and plan accordingly. Despite evidence that suggests that the role is pivotal in ensuring that care needs are sustained, there remains great variability in the understanding of the role of a care coordinator for this population. Conclusions: As the provision of care increasingly moves closer to home there is a need for greater understanding of the nature and composition of the interaction between care coordinators and families to determine the extent to which appropriate services are being provided. Further work in this area should take into consideration any potential variance in service provision, for example any potential inequity arising due to geographic location. It is also imperative, where appropriate, to seek the views of children with complex care needs and their siblings about their experiences. PMID:27616967

Use of global positioning system measurements to determine geocentric coordinates and variations in Earth orientation

NASA Technical Reports Server (NTRS)

Malla, R. P.; Wu, S.-C.; Lichten, S. M.

1993-01-01

Geocentric tracking station coordinates and short-period Earth-orientation variations can be measured with Global Positioning System (GPS) measurements. Unless calibrated, geocentric coordinate errors and changes in Earth orientation can lead to significant deep-space tracking errors. Ground-based GPS estimates of daily and subdaily changes in Earth orientation presently show centimeter-level precision. Comparison between GPS-estimated Earth-rotation variations, which are the differences between Universal Time 1 and Universal Coordinated Time (UT1-UTC), and those calculated from ocean tide models suggests that observed subdaily variations in Earth rotation are dominated by oceanic tidal effects. Preliminary GPS estimates for the geocenter location (from a 3-week experiment) agree with independent satellite laser-ranging estimates to better than 10 cm. Covariance analysis predicts that temporal resolution of GPS estimates for Earth orientation and geocenter improves significantly when data collected from low Earth-orbiting satellites as well as from ground sites are combined. The low Earth GPS tracking data enhance the accuracy and resolution for measuring high-frequency global geodynamical signals over time scales of less than 1 day.

C-O and O-H Bond Activation of Methanole by Lanthanum

NASA Astrophysics Data System (ADS)

Silva, Ruchira; Hewage, Dilrukshi; Yang, Dong-Sheng

2012-06-01

The interaction between methanol (CH_3OH) molecules and laser-vaporized La atoms resulted in the cleavage of C-O and O-H bonds and the formation of three major products, LaH_2O_2, LaCH_4O_2 and LaC_2H_6O_2, in a supersonic molecular beam. These products were identified by time-of-flight mass spectrometry, and their electronic spectra were obtained using mass-analyzed threshold ionization (MATI) spectroscopy. From the MATI spectra, adiabatic ionization energies of the three complexes were measured to be 40136 (5), 39366 (5) and 38685 (5) cm-1 for LaH_2O_2, LaCH_4O_2 and LaC_2H_6O_2, respectively. The ionization energies of these complexes decrease as the size of the coordinated organic fragments increases. The most active vibrational transitions of all three complexes were observed to be the M-O stretches in the ionic state. A metal-ligand bending mode with a frequency of 127 cm-1 was also observed for [LaH_2O_2]^+. However, the spectra of the other two complexes were less resolved, due to the existence of a large number of low frequency modes, which could be thermally excited even in the supersonic molecular beams, and of multiple rotational isomers formed by the free rotation of the methyl group in these systems. The electronic transitions responsible for the observed spectra were identified as ^1A_1 (C2v) ← ^2A_1 (C2v) for LaH_2O_2 and ^1A (C_1) ← ^2A (C_1) for LaCH_4O_2 and LaC_2H_6O_2.

Non-orthogonal tool/flange and robot/world calibration.

PubMed

Ernst, Floris; Richter, Lars; Matthäus, Lars; Martens, Volker; Bruder, Ralf; Schlaefer, Alexander; Schweikard, Achim

2012-12-01

For many robot-assisted medical applications, it is necessary to accurately compute the relation between the robot's coordinate system and the coordinate system of a localisation or tracking device. Today, this is typically carried out using hand-eye calibration methods like those proposed by Tsai/Lenz or Daniilidis. We present a new method for simultaneous tool/flange and robot/world calibration by estimating a solution to the matrix equation AX = YB. It is computed using a least-squares approach. Because real robots and localisation are all afflicted by errors, our approach allows for non-orthogonal matrices, partially compensating for imperfect calibration of the robot or localisation device. We also introduce a new method where full robot/world and partial tool/flange calibration is possible by using localisation devices providing less than six degrees of freedom (DOFs). The methods are evaluated on simulation data and on real-world measurements from optical and magnetical tracking devices, volumetric ultrasound providing 3-DOF data, and a surface laser scanning device. We compare our methods with two classical approaches: the method by Tsai/Lenz and the method by Daniilidis. In all experiments, the new algorithms outperform the classical methods in terms of translational accuracy by up to 80% and perform similarly in terms of rotational accuracy. Additionally, the methods are shown to be stable: the number of calibration stations used has far less influence on calibration quality than for the classical methods. Our work shows that the new method can be used for estimating the relationship between the robot's and the localisation device's coordinate systems. The new method can also be used for deficient systems providing only 3-DOF data, and it can be employed in real-time scenarios because of its speed. Copyright © 2012 John Wiley & Sons, Ltd.

SU-F-I-49: Vendor-Independent, Model-Based Iterative Reconstruction On a Rotating Grid with Coordinate-Descent Optimization for CT Imaging Investigations

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

Young, S; Hoffman, J; McNitt-Gray, M

Purpose: Iterative reconstruction methods show promise for improving image quality and lowering the dose in helical CT. We aim to develop a novel model-based reconstruction method that offers potential for dose reduction with reasonable computation speed and storage requirements for vendor-independent reconstruction from clinical data on a normal desktop computer. Methods: In 2012, Xu proposed reconstructing on rotating slices to exploit helical symmetry and reduce the storage requirements for the CT system matrix. Inspired by this concept, we have developed a novel reconstruction method incorporating the stored-system-matrix approach together with iterative coordinate-descent (ICD) optimization. A penalized-least-squares objective function with amore » quadratic penalty term is solved analytically voxel-by-voxel, sequentially iterating along the axial direction first, followed by the transaxial direction. 8 in-plane (transaxial) neighbors are used for the ICD algorithm. The forward problem is modeled via a unique approach that combines the principle of Joseph’s method with trilinear B-spline interpolation to enable accurate reconstruction with low storage requirements. Iterations are accelerated with multi-CPU OpenMP libraries. For preliminary evaluations, we reconstructed (1) a simulated 3D ellipse phantom and (2) an ACR accreditation phantom dataset exported from a clinical scanner (Definition AS, Siemens Healthcare). Image quality was evaluated in the resolution module. Results: Image quality was excellent for the ellipse phantom. For the ACR phantom, image quality was comparable to clinical reconstructions and reconstructions using open-source FreeCT-wFBP software. Also, we did not observe any deleterious impact associated with the utilization of rotating slices. The system matrix storage requirement was only 4.5GB, and reconstruction time was 50 seconds per iteration. Conclusion: Our reconstruction method shows potential for furthering research in low-dose helical CT, in particular as part of our ongoing development of an acquisition/reconstruction pipeline for generating images under a wide range of conditions. Our algorithm will be made available open-source as “FreeCT-ICD”. NIH U01 CA181156; Disclosures (McNitt-Gray): Institutional research agreement, Siemens Healthcare; Past recipient, research grant support, Siemens Healthcare; Consultant, Toshiba America Medical Systems; Consultant, Samsung Electronics.« less

Informatics Tools to Improve Clinical Research

PubMed Central

Argraves, S; Brandt, CA; Money, R; Nadkarni, P

2005-01-01

During the conduct of complex clinical trials, there are numerous sources and types of data collection and project coordination problems. Methods and approaches to address the conduct of a trial vary in both the cost and time to perform and the potential benefit. Informatics tools can help trial coordinators and investigators ensure the collection of high quality research data during all phases of a clinical trial. PMID:16779170

Gas Phase Conformations and Methyl Internal Rotation for 2-PHENYLETHYL Methyl Ether and its Argon Van Der Waals Complex from Fourier Transform Microwave Spectroscopy

NASA Astrophysics Data System (ADS)

Gurusinghe, Ranil M.; Tubergen, Michael

2015-06-01

A mini-cavity microwave spectrometer was used to record the rotational spectra arising from 2-phenylethyl methyl ether and its weakly bonded argon complex in the frequency range of 10.5 - 22 GHz. Rotational spectra were found for two stable conformations of the monomer: anti-anti and gauche-anti, which are 1.4 kJ mol-1 apart in energy at wB97XD/6-311++G(d,p) level. Doubled rotational transitions, arising from internal motion of the methyl group, were observed for both conformers. The program XIAM was used to fit the rotational constants, centrifugal distortion constants, and barrier to internal rotation to the measured transition frequencies of the A and E internal rotation states. The best global fit values of the rotational constants for the anti-anti conformer are A= 3799.066(3) MHz, B= 577.95180(17) MHz, C= 544.7325(3) MHz and the A state rotational constants of the gauche-anti conformer are A= 2676.1202(7) MHz, B= 760.77250(2) MHz, C= 684.78901(2) MHz. The rotational spectrum of 2-phenylethyl methyl ether - argon complex is consistent with the geometry where argon atom lies above the plane of the benzene moiety of gauche-anti conformer. Tunneling splittings were too small to resolve within experimental accuracy, likely due to an increase in three fold potential barrier when the argon complex is formed. Fitted rotational constants are A= 1061.23373(16) MHz, B= 699.81754(7) MHz, C= 518.33553(7) MHz. The lowest energy solvated ether - water complex with strong intermolecular hydrogen bonding has been identified theoretically. Progress on the assignment of the water complex will also be presented.

Internal Coordinate Molecular Dynamics: A Foundation for Multiscale Dynamics

PubMed Central

2015-01-01

Internal coordinates such as bond lengths, bond angles, and torsion angles (BAT) are natural coordinates for describing a bonded molecular system. However, the molecular dynamics (MD) simulation methods that are widely used for proteins, DNA, and polymers are based on Cartesian coordinates owing to the mathematical simplicity of the equations of motion. However, constraints are often needed with Cartesian MD simulations to enhance the conformational sampling. This makes the equations of motion in the Cartesian coordinates differential-algebraic, which adversely impacts the complexity and the robustness of the simulations. On the other hand, constraints can be easily placed in BAT coordinates by removing the degrees of freedom that need to be constrained. Thus, the internal coordinate MD (ICMD) offers an attractive alternative to Cartesian coordinate MD for developing multiscale MD method. The torsional MD method is a special adaptation of the ICMD method, where all the bond lengths and bond angles are kept rigid. The advantages of ICMD simulation methods are the longer time step size afforded by freezing high frequency degrees of freedom and performing a conformational search in the more important low frequency torsional degrees of freedom. However, the advancements in the ICMD simulations have been slow and stifled by long-standing mathematical bottlenecks. In this review, we summarize the recent mathematical advancements we have made based on spatial operator algebra, in developing a robust long time scale ICMD simulation toolkit useful for various applications. We also present the applications of ICMD simulations to study conformational changes in proteins and protein structure refinement. We review the advantages of the ICMD simulations over the Cartesian simulations when used with enhanced sampling methods and project the future use of ICMD simulations in protein dynamics. PMID:25517406

Numerical simulation of convection and heat transfer in Czochralski crystal growth by multiple-relaxation-time LBM

NASA Astrophysics Data System (ADS)

Liu, Ding; Huang, Weichao; Zhang, Ni

2017-07-01

A two-dimensional axisymmetric swirling model based on the lattice Boltzmann method (LBM) in a pseudo Cartesian coordinate system is posited to simulate Czochralski (Cz) crystal growth in this paper. Specifically, the multiple-relaxation-time LBM (MRT-LBM) combined with the finite difference method (FDM) is used to analyze the melt convection and heat transfer in the process of Cz crystal growth. An incompressible axisymmetric swirling MRT-LB D2Q9 model is applied to solve for the axial and radial velocities by inserting thermal buoyancy and rotational inertial force into the two-dimensional lattice Boltzmann equation. In addition, the melt temperature and the azimuthal velocity are solved by MRT-LB D2Q5 models, and the crystal temperature is solved by FDM. The comparison results of stream functions values of different methods demonstrate that our hybrid model can be used to simulate the fluid-thermal coupling in the axisymmetric swirling model correctly and effectively. Furthermore, numerical simulations of melt convection and heat transfer are conducted under the conditions of high Grashof (Gr) numbers, within the range of 105 ˜ 107, and different high Reynolds (Re) numbers. The experimental results show our hybrid model can obtain the exact solution of complex crystal-growth models and analyze the fluid-thermal coupling effectively under the combined action of natural convection and forced convection.

"Low-coordinate" 1,2-oxaphosphetanes - a new opportunity in coordination and main group chemistry.

PubMed

Kyri, A W; Gleim, F; García Alcaraz, A; Schnakenburg, G; Espinosa Ferao, A; Streubel, R

2018-05-17

While 1,2σ5λ5-oxaphosphetanes are well known intermediates from the Wittig-reaction, no 1,2σ3λ3-oxaphosphetanes have been described, so far. Herein, we present the first synthesis of 1,2σ3λ3-oxaphosphetanes derived from their κP-Mo(CO)5 complexes and first investigations towards metal coordination and P-oxidation. Bonding, ring strain energy and potential retro-[2+2] cycloaddition reactions of the 1,2-oxaphosphetane ring were studied by DFT methods.

Structure and decays of nuclear three-body systems: The Gamow coupled-channel method in Jacobi coordinates

NASA Astrophysics Data System (ADS)

Wang, S. M.; Michel, N.; Nazarewicz, W.; Xu, F. R.

2017-10-01

Background: Weakly bound and unbound nuclear states appearing around particle thresholds are prototypical open quantum systems. Theories of such states must take into account configuration mixing effects in the presence of strong coupling to the particle continuum space. Purpose: To describe structure and decays of three-body systems, we developed a Gamow coupled-channel (GCC) approach in Jacobi coordinates by employing the complex-momentum formalism. We benchmarked the complex-energy Gamow shell model (GSM) against the new framework. Methods: The GCC formalism is expressed in Jacobi coordinates, so that the center-of-mass motion is automatically eliminated. To solve the coupled-channel equations, we use hyperspherical harmonics to describe the angular wave functions while the radial wave functions are expanded in the Berggren ensemble, which includes bound, scattering, and Gamow states. Results: We show that the GCC method is both accurate and robust. Its results for energies, decay widths, and nucleon-nucleon angular correlations are in good agreement with the GSM results. Conclusions: We have demonstrated that a three-body GSM formalism explicitly constructed in the cluster-orbital shell model coordinates provides results similar to those with a GCC framework expressed in Jacobi coordinates, provided that a large configuration space is employed. Our calculations for A =6 systems and 26O show that nucleon-nucleon angular correlations are sensitive to the valence-neutron interaction. The new GCC technique has many attractive features when applied to bound and unbound states of three-body systems: it is precise, is efficient, and can be extended by introducing a microscopic model of the core.

The measurement of an aspherical mirror by three-dimensional nanoprofiler

NASA Astrophysics Data System (ADS)

Tokuta, Yusuke; Okita, Kenya; Okuda, Kohei; Kitayama, Takao; Nakano, Motohiro; Nakatani, Shun; Kudo, Ryota; Yamamura, Kazuya; Endo, Katsuyoshi

2015-09-01

Aspherical optical elements with high accuracy are important in several fields such as third-generation synchrotron radiation and extreme-ultraviolet lithography. Then the demand of measurement method for aspherical or free-form surface with nanometer resolution is rising. Our purpose is to develop a non-contact profiler to measure free-form surfaces directly with repeatability of figure error of less than 1 nm PV. To achieve this purpose we have developed three-dimensional Nanoprofiler which traces normal vectors of sample surface. The measurement principle is based on the straightness of LASER light and the accuracy of a rotational goniometer. This machine consists of four rotational stages, one translational stage and optical head which has the quadrant photodiode (QPD) and LASER head at optically equal position. In this measurement method, we conform the incident light beam to reflect the beam by controlling five stages and determine the normal vectors and the coordinates of the surface from signal of goniometers, translational stage and QPD. We can obtain three-dimensional figure from the normal vectors and the coordinates by a reconstruction algorithm. To evaluate performance of this machine we measure a concave aspherical mirror ten times. From ten results we calculate measurement repeatability, and we evaluate measurement uncertainty to compare the result with that measured by an interferometer. In consequence, the repeatability of measurement was 2.90 nm (σ) and the difference between the two profiles was +/-20 nm. We conclude that the two profiles was correspondent considering systematic errors of each machine.

Formulation of the rotational transformation of wave fields and their application to digital holography.

PubMed

Matsushima, Kyoji

2008-07-01

Rotational transformation based on coordinate rotation in Fourier space is a useful technique for simulating wave field propagation between nonparallel planes. This technique is characterized by fast computation because the transformation only requires executing a fast Fourier transform twice and a single interpolation. It is proved that the formula of the rotational transformation mathematically satisfies the Helmholtz equation. Moreover, to verify the formulation and its usefulness in wave optics, it is also demonstrated that the transformation makes it possible to reconstruct an image on arbitrarily tilted planes from a wave field captured experimentally by using digital holography.

An elementary singularity-free Rotational Brownian Dynamics algorithm for anisotropic particles

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

Ilie, Ioana M.; Briels, Wim J.; MESA+ Institute for Nanotechnology, University of Twente, P.O. Box 217, 7500 AE Enschede

2015-03-21

Brownian Dynamics is the designated technique to simulate the collective dynamics of colloidal particles suspended in a solution, e.g., the self-assembly of patchy particles. Simulating the rotational dynamics of anisotropic particles by a first-order Langevin equation, however, gives rise to a number of complications, ranging from singularities when using a set of three rotational coordinates to subtle metric and drift corrections. Here, we derive and numerically validate a quaternion-based Rotational Brownian Dynamics algorithm that handles these complications in a simple and elegant way. The extension to hydrodynamic interactions is also discussed.

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.

Cytotoxicity of Cyclometalated Platinum Complexes Based on Tridentate NCN and CNN-coordinating ligands: Remarkable Coordination Dependence

PubMed Central

Vezzu, Dileep A. k.; Lu, Qun; Chen, Yan-Hua; Huo, Shouquan

2014-01-01

A series of cyclometalated platinum complexes with diverse coordination patterns and geometries were screened for their anticancer activity. It was discovered that the NʌCʌN-coordinated platinum complex based on 1,3-di(pyridyl)benzene displayed much higher cytotoxicity against human lung cancer cells NCI-H522, HCC827, and NCI-H1299, and human prostate cancer cell RV1 than cisplatin. In a sharp contrast, the CʌNʌN-coordinated platinum complex based on 6-phenyl-2,2′-bipyridine was ineffective on these cancer cells. This remarkable difference in cytotoxicity displayed by NʌCʌN- and CʌNʌN-coordinated platinum complexes was related to the trans effect of the carbon donor in the cyclometalated platinum complexes, which played a crucial role in facilitating the dissociation of the chloride ligand to create an active binding site. The DNA binding was studied for the NʌCʌN-coordinated platinum complex using electrophoresis and emission titration. The cellular uptake observed by fluorescent microscope showed the complex is largely concentrated in the cytoplasm. The possible pathways for the cell apoptosis was studied by western blot analysis and the activation of PARP via caspase 7 was observed. PMID:24531534

Analysis of the dynamics and frequency spectrum synthesis of an optical-mechanical scanning device

NASA Technical Reports Server (NTRS)

Andryushkevichyus, A. I.; Kumpikas, A. L.; Kumpikas, K. L.

1973-01-01

A two-coordinate optical-mechanical scanning device (OMSD), the operating unit of which is a scanning disk, with directional and focusing optics and a board, on which the data carrier is placed, is examined. The disk and board are kinematically connected by a transmission mechanism, consisting of a worm and complex gear drive and a tightening screw-nut with correcting device, and it is run by a synchronous type motor. The dynamic errors in the system depend, first, on irregularities in rotation of the disk, fluctuations in its axis and vibrations of the table in the plane parallel to the plane of the disk. The basic sources of the fluctuations referred to above are residual disbalance of the rotor and other rotating masses, the periodic component of the driving torque of the synchronous motor, variability in the resistance, kinematic errors in the drive and other things. The fluctuations can be transmitted to the operating units through the kinematic link as a flexural-torsional system, as well as through vibrations of the housing of the device.

Microstructural evolution during sintering of copper particles studied by laboratory diffraction contrast tomography (LabDCT).

PubMed

McDonald, S A; Holzner, C; Lauridsen, E M; Reischig, P; Merkle, A P; Withers, P J

2017-07-12

Pressureless sintering of loose or compacted granular bodies at elevated temperature occurs by a combination of particle rearrangement, rotation, local deformation and diffusion, and grain growth. Understanding of how each of these processes contributes to the densification of a powder body is still immature. Here we report a fundamental study coupling the crystallographic imaging capability of laboratory diffraction contrast tomography (LabDCT) with conventional computed tomography (CT) in a time-lapse study. We are able to follow and differentiate these processes non-destructively and in three-dimensions during the sintering of a simple copper powder sample at 1050 °C. LabDCT quantifies particle rotation (to <0.05° accuracy) and grain growth while absorption CT simultaneously records the diffusion and deformation-related morphological changes of the sintering particles. We find that the rate of particle rotation is lowest for the more highly coordinated particles and decreases during sintering. Consequently, rotations are greater for surface breaking particles than for more highly coordinated interior ones. Both rolling (cooperative) and sliding particle rotations are observed. By tracking individual grains the grain growth/shrinkage kinetics during sintering are quantified grain by grain for the first time. Rapid, abnormal grain growth is observed for one grain while others either grow or are consumed more gradually.

Spectroscopic and quantum chemical study of the structure of a new paramagnetic dimeric palladium(II,III) complex with creatine

NASA Astrophysics Data System (ADS)

Mitewa, Mariana; Enchev, Venelin; Bakalova, Tatyana

2002-05-01

The structure and coordination mode of the newly synthesized dimeric paramagnetic Pd(II,III) complex are studied using magneto-chemical, EPR and IR spectroscopic methods. In order to perform reliable assignment of the IR bands, the structure and IR spectrum of the free creatine were calculated using ab initio method. For calculation of the configuration of its deprotonated and doubly deprotonated forms the semiempirical AM1 method was used.

Numerical Procedures for Analyzing Dynamical Processes.

DTIC Science & Technology

1992-02-29

different in nature and can be of the third coordinate of the numerically calcu- called crnamic in that information about the dy- lated solution. Such...recover the matrix A by changing coordinates back to the original basis. "The points x, are points on the attractor which are not For example, if we...the attractor contained witun a small distance (of rotate the coordinate axes by 45’, The dynamics Xrer. In this notation. x, and y, are consecutive

Nonlinear resonance of the rotating circular plate under static loads in magnetic field

NASA Astrophysics Data System (ADS)

Hu, Yuda; Wang, Tong

2015-11-01

The rotating circular plate is widely used in mechanical engineering, meanwhile the plates are often in the electromagnetic field in modern industry with complex loads. In order to study the resonance of a rotating circular plate under static loads in magnetic field, the nonlinear vibration equation about the spinning circular plate is derived according to Hamilton principle. The algebraic expression of the initial deflection and the magneto elastic forced disturbance differential equation are obtained through the application of Galerkin integral method. By mean of modified Multiple scale method, the strongly nonlinear amplitude-frequency response equation in steady state is established. The amplitude frequency characteristic curve and the relationship curve of amplitude changing with the static loads and the excitation force of the plate are obtained according to the numerical calculation. The influence of magnetic induction intensity, the speed of rotation and the static loads on the amplitude and the nonlinear characteristics of the spinning plate are analyzed. The proposed research provides the theory reference for the research of nonlinear resonance of rotating plates in engineering.

[Vojta's method as the early neurodevelopmental diagnosis and therapy concept].

PubMed

Banaszek, Grazyna

2010-01-01

Vaclav Vojta (1917-2000) developed an early diagnostic method of the neurodevelopmental disorder of infants and came up with therapeutic concept consisting in releasing of global motor complexes by means of the stimulation of proper areas on patients body. In the diagnostics apart from very careful observation of the spontaneous movement of the infant and examination of the reflexes that are characteristic for the first weeks of human's life, Vojta applied the examination of the 7 postural reactions. Presence of the trouble in patterns and dynamics of the postural reactions Vojta called Central Nervous Coordination Disorder--CNCD and regarded as work diagnosis or alarm signal indicating necessity of application of the therapy, especially when asymmetry of the muscle tone and primitive reflexes beyond their physiological appearance period are observed or the number of the abnormal reactions exceeds 5. Global motor complexes as reflex locomotion--crawling and rotation--consist of all the partial motion patterns, which are gradually used by healthy infant in the process of postural and motor ontogenesis. Providing the central nervous system with proper external stimulation allows to, using neuronal plasticity, recreate an access to the human's postural development program and gradually replace pathological motor patterns by those more regular. Exercises repeated several times a day rebuilt support, erectile and vertical mechanisms, improve automatic postural control and phase lower limb movement. Affecting especially on autochtonic muscles of the spine exercises balance synergic cooperation of muscle groups in the trunk and those surrounding key body joints. This way they correct body's posture and peripheral motion and pathology of the outlasted primitive reflexes gradually withdraws.

Computer numerically controlled (CNC) aspheric shaping with toroidal Wheels (Abstract Only)

NASA Astrophysics Data System (ADS)

Ketelsen, D.; Kittrell, W. C.; Kuhn, W. M.; Parks, R. E.; Lamb, George L.; Baker, Lynn

1987-01-01

Contouring with computer numerically controlled (CNC) machines can be accomplished with several different tool geometries and coordinated machine axes. To minimize the number of coordinated axes for nonsymmetric work to three, it is common practice to use a spherically shaped tool such as a ball-end mill. However, to minimize grooving due to the feed and ball radius, it is desirable to use a long ball radius, but there is clearly a practical limit to ball diameter with the spherical tool. We have found that the use of commercially available toroidal wheels permits long effective cutting radii, which in turn improve finish and minimize grooving for a set feed. In addition, toroidal wheels are easier than spherical wheels to center accurately. Cutting parameters are also easier to control because the feed rate past the tool does not change as the slope of the work changes. The drawback to the toroidal wheel is the more complex calculation of the tool path. Of course, once the algorithm is worked out, the tool path is as easily calculated as for a spherical tool. We have performed two experiments with the Large Optical Generator (LOG) that were ideally suited to three-axis contouring--surfaces that have no axis of rotational symmetry. By oscillating the cutting head horizontally or vertically (in addition to the motions required to generate the power of the surface) , and carefully coordinating those motions with table rotation, the mostly astigmatic departure for these surfaces is produced. The first experiment was a pair of reflector molds that together correct the spherical aberration of the Arecibo radio telescope. The larger of these was 5 m in diameter and had a 12 cm departure from the best-fit sphere. The second experiment was the generation of a purely astigmatic surface to demonstrate the feasibility of producing axially symmetric asphe.rics while mounted and rotated about any off-axis point. Measurements of the latter (the first experiment had relatively loose tolerances) indicate an accuracy only 3 or 4 times that achieved by conventional two-axis contouring (10 AM as opposed to 3 pm rms) The successful completion of these projects demonstrates the successful application of three-axis contouring with the LOG. Toroidal cutters have also solved many of the drawbacks of spherical wheels. Work remains to be done in improving machine response and decreasing the contribution of backlash errors.

Recent developments in rotary-wing aerodynamic theory

NASA Technical Reports Server (NTRS)

Johnson, W.

1986-01-01

Current progress in the computational analysis of rotary-wing flowfields is surveyed, and some typical results are presented in graphs. Topics examined include potential theory, rotating coordinate systems, lifting-surface theory (moving singularity, fixed wing, and rotary wing), panel methods (surface singularity representations, integral equations, and compressible flows), transonic theory (the small-disturbance equation), wake analysis (hovering rotor-wake models and transonic blade-vortex interaction), limitations on computational aerodynamics, and viscous-flow methods (dynamic-stall theories and lifting-line theory). It is suggested that the present algorithms and advanced computers make it possible to begin working toward the ultimate goal of turbulent Navier-Stokes calculations for an entire rotorcraft.

Coordination-induced spin crossover (CISCO) through axial bonding of substituted pyridines to nickel-porphyrins: sigma-donor versus pi-acceptor effects.

PubMed

Thies, Steffen; Bornholdt, Claudia; Köhler, Felix; Sönnichsen, Frank D; Näther, Christian; Tuczek, Felix; Herges, Rainer

2010-09-03

Nickel-porphyrins, with their rigid quadratic planar coordination framework, provide an excellent model to study the coordination-induced spin crossover (CISCO) effect because bonding of one or two axial ligands to the metal center leads to a spin transition from S=0 to S=1. Herein, both equilibrium constants K(1S) and K(2), and for the first time also the corresponding thermodynamic parameters DeltaH(1S), DeltaH(2), DeltaS(1S), and DeltaS(2), are determined for the reaction of a nickel-porphyrin (Ni-tetrakis(pentafluorophenyl)porphyrin) with different 4-substituted pyridines by temperature-dependent NMR spectroscopy. The association constants K(1S) and K(2) are correlated with the basicity of the 4-substituted pyridines (R: OMe>H>CO(2)Et>NO(2)) whereas the DeltaH(1S) values exhibit a completely different order (OMeCO(2)Et>NO(2)). 4-Nitropyridine exhibits the largest binding enthalpy, which, however, is overcompensated by a large negative binding entropy. We attribute the large association enthalpy of nitropyridine with porphyrin to the back donation of electrons from the Ni d(xz) and d(yz) orbitals into the pi orbitals of pyridine, and the negative association entropy to a decrease in vibrational and internal rotation entropy of the more rigid porphyrin-pyridine complex. Back donation for the nitro- and cyanopyridine complexes is also confirmed by IR spectroscopy, and shows a shift of the N-O and C-N vibrations, respectively, to lower wave numbers. X-ray structures of 2:1 complexes with nitro-, cyano-, and dimethylaminopyridine provide further indication of a back donation. A further trend has been observed: the more basic the pyridine the larger is K(1S) relative to K(2). For nitropyridine K(2) is 17 times larger than K(1S) and in the case of methoxypyridine K(2) and K(1S) are almost equal.

The motion of interconnected flexible bodies

NASA Technical Reports Server (NTRS)

Hopkins, A. S.

1975-01-01

The equations of motion for an arbitrarily interconnected collection of substructures are derived. The substructures are elastic bodies which may be idealized as finite element assemblies and are subject to small deformations relative to a nominal state. Interconnections between the elastic substructures permit large relative translations and rotations between substructures, governed by Pfaffian constraints describing the connections. Screw connections (permitting rotation about and translation along a single axis) eliminate constraint forces and incorporate modal coupling. The problem of flexible spacecraft simulation is discussed. Hurty's component mode approach is extended by permitting interconnected elastic substructures large motions relative to each other and relative to inertial space. The hybrid coordinate methods are generalized by permitting all substructures to be flexible (rather than only the terminal members of a topological tree of substructures). The basic relationships of continuum mechanics are developed.

Derivation and application of an analytical rock displacement solution on rectangular cavern wall using the inverse mapping method.

PubMed

Gao, Mingzhong; Yu, Bin; Qiu, Zhiqiang; Yin, Xiangang; Li, Shengwei; Liu, Qiang

2017-01-01

Rectangular caverns are increasingly used in underground engineering projects, the failure mechanism of rectangular cavern wall rock is significantly different as a result of the cross-sectional shape and variations in wall stress distributions. However, the conventional computational method always results in a long-winded computational process and multiple displacement solutions of internal rectangular wall rock. This paper uses a Laurent series complex method to obtain a mapping function expression based on complex variable function theory and conformal transformation. This method is combined with the Schwarz-Christoffel method to calculate the mapping function coefficient and to determine the rectangular cavern wall rock deformation. With regard to the inverse mapping concept, the mapping relation between the polar coordinate system within plane ς and a corresponding unique plane coordinate point inside the cavern wall rock is discussed. The disadvantage of multiple solutions when mapping from the plane to the polar coordinate system is addressed. This theoretical formula is used to calculate wall rock boundary deformation and displacement field nephograms inside the wall rock for a given cavern height and width. A comparison with ANSYS numerical software results suggests that the theoretical solution and numerical solution exhibit identical trends, thereby demonstrating the method's validity. This method greatly improves the computing accuracy and reduces the difficulty in solving for cavern boundary and internal wall rock displacements. The proposed method provides a theoretical guide for controlling cavern wall rock deformation failure.

An isocenter estimation tool for proton gantry alignment

NASA Astrophysics Data System (ADS)

Hansen, Peter; Hu, Dongming

2017-12-01

A novel tool has been developed to automate the process of locating the isocenter, center of rotation, and sphere of confusion of a proton therapy gantry. The tool uses a Radian laser tracker to estimate how the coordinate frame of the front-end beam-line components changes as the gantry rotates. The coordinate frames serve as an empirical model of gantry flexing. Using this model, the alignment of the front and back-end beam-line components can be chosen to minimize the sphere of confusion, improving the overall beam positioning accuracy of the gantry. This alignment can be performed without the beam active, improving the efficiency of installing new systems at customer sites.

Morphological, spectroscopic and thermal studies of samarium chloride coordinated single crystal grown by slow evaporation method

NASA Astrophysics Data System (ADS)

Slathia, Goldy; Raina, Bindu; Gupta, Rashmi; Bamzai, K. K.

2018-05-01

The synthesis of samarium chloride coordinated single crystal was carried out at room temperature by slow evaporation method. The crystal possesses a well defined hexagonal morphology with six symmetrically equivalent growth sectors separated by growth boundaries. The theoretical morphology has been established by structural approach using Bravaise-Friedele-Donnaye-Harker (BFDH) law. Fourier transform infra red spectroscopy was carried in order to study the geometry and structure of the crystal. The detailed thermogravimetric analysis elucidates the thermal stability of the complex.

Effects of coordination agents on the morphology of CdS nanocrystallites synthesized by the hydrothermal method

NASA Astrophysics Data System (ADS)

Nie, Qiulin; Yuan, Qiuli; Chen, Weixiang; Xu, Zhude

2004-05-01

CdS nanocrystallites were synthesized by the hydrothermal method and characterized by XRD, TEM, and XPS, respectively. Different coordination agents were chosen as the template to investigate their effects on the product morphology. It was found that the CdS nanocrystallites displayed a rod-like shape when ethylenediamine or methylamine were employed as the template. In contrast, only nanoparticles of CdS were observed when ammonia or pyridine were used. Based on our experimental results, a complex structure-controlling mechanism is proposed.

Coordination Complexes of Titanium(IV) and Indium(III) Phthalocyanines with Carbonyl-Containing Dyes: The Formation of Singly Bonded Anionic Squarylium Dimers.

PubMed

Konarev, Dmitri V; Kuzmin, Alexey V; Khasanov, Salavat S; Fatalov, Alexey M; Yudanova, Evgenia I; Lyubovskaya, Rimma N

2018-04-14

Reduction methods for the preparation of coordination complexes of titanium(IV) and indium(III) phthalocyanines (Pc) with organic dyes such as indigo, thioindigo, and squarylium dye III (SQ) have been developed, which allow one to obtain crystalline {cryptand(K + )}{(cis-indigo-O,O) 2- Ti IV (Pc 2- )}(Cl - )⋅C 6 H 4 Cl 2 (1), {cryptand(K + )}{(cis-thioindigo-O,O) 2- In III (Pc 2- )} - ⋅C 6 H 4 Cl 2 (2), and {cryptand(K + )}{[(SQ) 2 -O,O] 2- In III (Pc 2- )} - ⋅3.5 C 6 H 4 Cl 2 (3) complexes. The formation of these complexes is accompanied by the reduction of the starting dyes to the anionic state. Transition of trans-indigo or trans-thioindigo to the cis conformation in 1 and 2 provides coordination of both carbonyl oxygen atoms of the dye to Ti IV Pc or In III Pc. SQ is reduced to the radical anion state and forms unusual diamagnetic singly bonded (SQ - ) 2 dimers in 3. These dimers have two closely positioned carbonyl oxygen atoms coordinated to In III Pc. Dianionic Pc 2- macrocycles have been found in 1-3. The complexes contain two chromophore molecules at one metal center. However, their optical spectra are defined mainly by absorption bands of the metal phthalocyanines. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Development of the Wake Behind a Circular Cylinder Impulsively Started into Rotatory and Rectilinear Motion: Intermediate Rotation Rates

DTIC Science & Technology

1991-01-01

cylindre fixe ou en rotation. Effet Magnus . J. Mec. 14, 109-134. Taneda, S. 1977 Visual study of unsteady separated flows around bodies. Prog. Aero...enhancement schemes employing the Magnus effect (Swanson 1961). Rotating all or part of a body may also have applications in active or feedback control of...and yt into the governing equations in the generalized coordinate system. In this study, the body-fitted grid is simply one of cylindrical polar

Research and implementation of the algorithm for unwrapped and distortion correction basing on CORDIC for panoramic image

NASA Astrophysics Data System (ADS)

Zhang, Zhenhai; Li, Kejie; Wu, Xiaobing; Zhang, Shujiang

2008-03-01

The unwrapped and correcting algorithm based on Coordinate Rotation Digital Computer (CORDIC) and bilinear interpolation algorithm was presented in this paper, with the purpose of processing dynamic panoramic annular image. An original annular panoramic image captured by panoramic annular lens (PAL) can be unwrapped and corrected to conventional rectangular image without distortion, which is much more coincident with people's vision. The algorithm for panoramic image processing is modeled by VHDL and implemented in FPGA. The experimental results show that the proposed panoramic image algorithm for unwrapped and distortion correction has the lower computation complexity and the architecture for dynamic panoramic image processing has lower hardware cost and power consumption. And the proposed algorithm is valid.

Rational integrability of trigonometric polynomial potentials on the flat torus

NASA Astrophysics Data System (ADS)

Combot, Thierry

2017-07-01

We consider a lattice ℒ ⊂ ℝ n and a trigonometric potential V with frequencies k ∈ ℒ. We then prove a strong rational integrability condition on V, using the support of its Fourier transform. We then use this condition to prove that a real trigonometric polynomial potential is rationally integrable if and only if it separates up to rotation of the coordinates. Removing the real condition, we also make a classification of rationally integrable potentials in dimensions 2 and 3 and recover several integrable cases. After a complex change of variables, these potentials become real and correspond to generalized Toda integrable potentials. Moreover, along the proof, some of them with high-degree first integrals are explicitly integrated.