WorldWideScience

Sample records for rotational molecular motions

  1. Manipulation of molecular vibrational motions via pure rotational excitations

    DEFF Research Database (Denmark)

    Shu, Chuan-Cun; Henriksen, Niels Engholm

    2015-01-01

    The coupling between different molecular degrees of freedom plays a decisive role in many quantum phenomena, including electron transfer and energy redistribution. Here, we demonstrate a quantum-mechanical time-dependent simulation to explore how a vibrational motion in a molecule can be affected...

  2. Rotational motion in nuclei

    International Nuclear Information System (INIS)

    Bohr, A.

    1977-01-01

    History is surveyed of the development of the theory of rotational states in nuclei. The situation in the 40's when ideas formed of the collective states of a nucleus is evoked. The general rotation theory and the relation between the single-particle and rotational motion are briefly discussed. Future prospects of the rotation theory development are indicated. (I.W.)

  3. Rotational motion in nuclei

    International Nuclear Information System (INIS)

    Bohr, A.

    1976-01-01

    Nuclear structure theories are reviewed concerned with nuclei rotational motion. The development of the deformed nucleus model facilitated a discovery of rotational spectra of nuclei. Comprehensive verification of the rotational scheme and a successful classification of corresponding spectra stimulated investigations of the rotational movement dynamics. Values of nuclear moments of inertia proved to fall between two marginal values corresponding to rotation of a solid and hydrodynamic pattern of an unrotating flow, respectively. The discovery of governing role of the deformation and a degree of a symmetry violence for determining rotational degrees of freedon is pointed out to pave the way for generalization of the rotational spectra

  4. Dynamical heterogeneities of rotational motion in room temperature ionic liquids evidenced by molecular dynamics simulations

    Science.gov (United States)

    Usui, Kota; Hunger, Johannes; Bonn, Mischa; Sulpizi, Marialore

    2018-05-01

    Room temperature ionic liquids (RTILs) have been shown to exhibit spatial heterogeneity or structural heterogeneity in the sense that they form hydrophobic and ionic domains. Yet studies of the relationship between this structural heterogeneity and the ˜picosecond motion of the molecular constituents remain limited. In order to obtain insight into the time scales relevant to this structural heterogeneity, we perform molecular dynamics simulations of a series of RTILs. To investigate the relationship between the structures, i.e., the presence of hydrophobic and ionic domains, and the dynamics, we gradually increase the size of the hydrophobic part of the cation from ethylammonium nitrate (EAN), via propylammonium nitrate (PAN), to butylammonium nitrate (BAN). The two ends of the organic cation, namely, the charged Nhead-H group and the hydrophobic Ctail-H group, exhibit rotational dynamics on different time scales, evidencing dynamical heterogeneity. The dynamics of the Nhead-H group is slower because of the strong coulombic interaction with the nitrate counter-ionic anions, while the dynamics of the Ctail-H group is faster because of the weaker van der Waals interaction with the surrounding atoms. In particular, the rotation of the Nhead-H group slows down with increasing cationic chain length, while the rotation of the Ctail-H group shows little dependence on the cationic chain length, manifesting that the dynamical heterogeneity is enhanced with a longer cationic chain. The slowdown of the Nhead-H group with increasing cationic chain length is associated with a lower number of nitrate anions near the Nhead-H group, which presumably results in the increase of the energy barrier for the rotation. The sensitivity of the Nhead-H rotation to the number of surrounding nitrate anions, in conjunction with the varying number of nitrate anions, gives rise to a broad distribution of Nhead-H reorientation times. Our results suggest that the asymmetry of the cations and the

  5. Molecular symmetry, super-rotation, and semiclassical motion new ideas for solving old problems

    CERN Document Server

    Schmiedt, Hanno

    2017-01-01

    This book presents a range of fundamentally new approaches to solving problems involving traditional molecular models. Fundamental molecular symmetry is shown to open new avenues for describing molecular dynamics beyond standard perturbation techniques. Traditional concepts used to describe molecular dynamics are based on a few fundamental assumptions, the ball-and-stick picture of molecular structure and the respective perturbative treatment of different kinds of couplings between otherwise separate motions.  The book points out the conceptual limits of these models and, by focusing on the most essential idea of theoretical physics, namely symmetry, shows how to overcome those limits by introducing fundamentally new concepts. The book begins with an introduction to molecular symmetry in general, followed by a discussion of nuclear spin symmetry. Here, a new correlation between identical particle exchange and spin angular momentum symmetry of nuclei is exhibited. The central part of the book is the discussio...

  6. Molecular motion in restricted geometries

    Indian Academy of Sciences (India)

    Molecular dynamics in restricted geometries is known to exhibit anomalous behaviour. Diffusion, translational or rotational, of molecules is altered significantly on confinement in restricted geometries. Quasielastic neutron scattering (QENS) offers a unique possibility of studying molecular motion in such systems. Both time ...

  7. Rotational damping motion in nuclei

    International Nuclear Information System (INIS)

    Egido, J.L.; Faessler, A.

    1991-01-01

    The recently proposed model to explain the mechanism of the rotational motion damping in nuclei is exactly solved. When compared with the earlier approximative solution, we find significative differences in the low excitation energy limit (i.e. Γ μ 0 ). For the strength functions we find distributions going from the Wigner semicircle through gaussians to Breit-Wigner shapes. (orig.)

  8. Motions on a rotating planet

    Science.gov (United States)

    Schröer, H.

    In chapter 1 we want to describe the motion of a falling body on a rotating planet. The planet rotates with an arbitrary changable angular velocity and has a translational acceleration. We obtain 3 differential equations. For the general gravitational field an exact solution is possible, when the differential equation system is explicit solvable. Then we consider the case, if the angular velocity and the translational acceleration is constant. With a special transformation we get 3 partial differential equations of first order. Instead of a planet sphere we can choose a general body of rotation. Even general bodies are possible. Chapter 2 contains the motion in a local coordinate system on planet's surface. We have an inhomogeneous linear differential equation of first order. If the angular velocity is constant, we get a system with constant coefficients. There is an english and a german edition.

  9. Relaxation processes in rotational motion

    International Nuclear Information System (INIS)

    Broglia, R.A.

    1986-01-01

    At few MeV above the yrast line the normally strong correlations among γ-ray energies in a rotational sequence become weaker. This observation can be interpreted as evidence for the damping of rotational motion in hot nuclei. It seems possible to relate the spreading width of the E2-rotational decay strength to the spread in frequency Δω 0 of rotational bands. The origin of these fluctuations is found in: (1) fluctuations in the occupation of special single-particle orbits which contribute a significant part of the total angular momentum; and (2) fluctuations in the moment of inertia induced by vibrations of the nuclear shape. Estimates of Δω 0 done making use of the hundred-odd known discrete rotational bands in the rare-earth region lead, for moderate spin and excitation energies (I ≅ 30 and U ≅ 3 to 4 MeV), to rotational spreading widths of the order of 60 to 160 keV in overall agreement with the data. 24 refs

  10. Random motion and Brownian rotation

    International Nuclear Information System (INIS)

    Wyllie, G.

    1980-01-01

    The course is centred on the Brownian motion - the random movement of molecules arising from thermal fluctuations of the surrounding medium - and starts with the classical theory of A. Einstein, M.v. Smoluchowski and P. Langevin. The first part of this article is quite elementary, and several of the questions raised in it have been instructively treated in a much more sophisticated way in recent reviews by Pomeau and Resibois and by Fox. This simple material may nevertheless be helpful to some readers whose main interest lies in approaching the work on Brownian rotation reviewed in the latter part of the present article. The simplest, and most brutally idealised, problem in our field of interest is that of the random walk in one dimension of space. Its solution leads on, through the diffusivity-mobility relation of Einstein, to Langevin's treatment of the Brownian motion. The application of these ideas to the movement of a molecule in a medium of similar molecules is clearly unrealistic, and much energy has been devoted to finding a suitable generalisation. We shall discuss in particular ideas due to Green, Zwanzig and Mori. (orig./WL)

  11. Rotational Motion Control of a Spacecraft

    DEFF Research Database (Denmark)

    Wisniewski, Rafal; Kulczycki, P.

    2001-01-01

    The paper adopts the energy shaping method to control of rotational motion. A global representation of the rigid body motion is given in the canonical form by a quaternion and its conjugate momenta. A general method for motion control on a cotangent bundle to the 3-sphere is suggested. The design...... algorithm is validated for three-axis spacecraft attitude control...

  12. Rotational motion control of a spacecraft

    DEFF Research Database (Denmark)

    Wisniewski, Rafal; Kulczycki, P.

    2003-01-01

    The paper adopts the energy shaping method to control of rotational motion. A global representation of the rigid body motion is given in the canonical form by a quaternion and its conjugate momenta. A general method for motion control on a cotangent bundle to the 3-sphere is suggested. The design...... algorithm is validated for three-axis spacecraft attitude control. Udgivelsesdato: APR...

  13. Rotational and translational Brownian motion

    International Nuclear Information System (INIS)

    Coffey, W.T.; Salford Univ.

    1980-01-01

    In this review it is proposed to summarise the work on the theory of the translational and rotational Brownian movement which has been carried on over roughly the past 30 years. The review is intended to take the form of a tutorial paper rather than a list of the results obtained by the various investigators over the period in question. In this vein then it seems appropriate to firstly give a brief account of those parts of the theory of probability which are relevant to the problems under discussion. (orig.)

  14. On the effects of rotation on interstellar molecular line profiles

    International Nuclear Information System (INIS)

    Adelson, L.M.; Chunming Leung

    1988-01-01

    Theoretical models are constructed to study the effects of systematic gas rotation on the emergent profiles of interstellar molecular lines, in particular the effects of optical depth and different velocity laws. Both rotational and radial motions (expansion or contraction) may produce similar asymmetric profiles, but the behaviour of the velocity centroid of the emergent profile over the whole cloud (iso-centroid maps) can be used to distinguish between these motions. Iso-centroid maps can also be used to determine the location and orientation of the rotation axis and of the equatorial axis. For clouds undergoing both radial and rotational motion, the component of the centroid due to the rotational motion can be separated from that due to the radial motion. Information on the form of the rotational velocity law can also be derived. (author)

  15. Physical chemistry: Molecular motion watched

    Science.gov (United States)

    Siwick, Bradley; Collet, Eric

    2013-04-01

    A laser pulse can switch certain crystals from an insulating phase to a highly conducting phase. The ultrafast molecular motions that drive the transition have been directly observed using electron diffraction. See Letter p.343

  16. Rotational diffusion of a molecular cat

    Science.gov (United States)

    Katz-Saporta, Ori; Efrati, Efi

    We show that a simple isolated system can perform rotational random walk on account of internal excitations alone. We consider the classical dynamics of a ''molecular cat'': a triatomic molecule connected by three harmonic springs with non-zero rest lengths, suspended in free space. In this system, much like for falling cats, the angular momentum constraint is non-holonomic allowing for rotations with zero overall angular momentum. The geometric nonlinearities arising from the non-zero rest lengths of the springs suffice to break integrability and lead to chaotic dynamics. The coupling of the non-integrability of the system and its non-holonomic nature results in an angular random walk of the molecule. We study the properties and dynamics of this angular motion analytically and numerically. For low energy excitations the system displays normal-mode-like motion, while for high enough excitation energy we observe regular random-walk. In between, at intermediate energies we observe an angular Lévy-walk type motion associated with a fractional diffusion coefficient interpolating between the two regimes.

  17. On selection rules in vibrational and rotational molecular spectroscopy

    International Nuclear Information System (INIS)

    Guichardet, A.

    1986-01-01

    The aim of this work is a rigorous proof of the Selection Rules in Molecular Spectroscopy (Vibration and Rotation). To get this we give mathematically rigorous definitions of the (tensor) transition operators, in this case the electric dipole moment; this is done, firstly by considering the molecule as a set of point atomic kernels performing arbitrary motions, secondly by limiting ourselves either to infinitesimal vibration motions, or to arbitrary rotation motions. Then the selection rules follow from an abstract formulation of the Wigner-Eckart theorem. In a last paragraph we discuss the problem of separating vibration and rotation motions; very simple ideas from Differential Geometry, linked with the ''slice theorem'', allow us to define the relative speeds, the solid motions speeds, the Coriolis energies and the moving Eckart frames [fr

  18. The rotational temperature of polar molecular ions in Coulomb crystals

    International Nuclear Information System (INIS)

    Bertelsen, Anders; Joergensen, Solvejg; Drewsen, Michael

    2006-01-01

    With MgH + ions as a test case, we investigate to what extent the rotational motion of smaller polar molecular ions sympathetically cooled into Coulomb crystals in linear Paul traps couples to the translational motions of the ion ensemble. By comparing the results obtained from rotational resonance-enhanced multiphoton photo-dissociation experiments with data from theoretical simulations, we conclude that the effective rotational temperature exceeds the translational temperature (<100 mK) by more than two orders of magnitude, indicating a very weak coupling. (letter to the editor)

  19. Single-particle motion in rapidly rotating nuclei

    International Nuclear Information System (INIS)

    Bengtsson, R.; Frisk, H.

    1985-01-01

    The motion of particles belonging to a single-j shell is described in terms of classical orbitals. The effects of rapid rotation and pairing correlations are discussed and the results are compared with the quantum mechanical orbitals. (orig.)

  20. Precise Measurement of Velocity Dependent Friction in Rotational Motion

    Science.gov (United States)

    Alam, Junaid; Hassan, Hafsa; Shamim, Sohaib; Mahmood, Waqas; Anwar, Muhammad Sabieh

    2011-01-01

    Frictional losses are experimentally determined for a uniform circular disc exhibiting rotational motion. The clockwise and anticlockwise rotations of the disc, that result when a hanger tied to a thread is released from a certain height, give rise to vertical oscillations of the hanger as the thread winds and unwinds over a pulley attached to the…

  1. Principle and analysis of a rotational motion Fourier transform infrared spectrometer

    Science.gov (United States)

    Cai, Qisheng; Min, Huang; Han, Wei; Liu, Yixuan; Qian, Lulu; Lu, Xiangning

    2017-09-01

    Fourier transform infrared spectroscopy is an important technique in studying molecular energy levels, analyzing material compositions, and environmental pollutants detection. A novel rotational motion Fourier transform infrared spectrometer with high stability and ultra-rapid scanning characteristics is proposed in this paper. The basic principle, the optical path difference (OPD) calculations, and some tolerance analysis are elaborated. The OPD of this spectrometer is obtained by the continuously rotational motion of a pair of parallel mirrors instead of the translational motion in traditional Michelson interferometer. Because of the rotational motion, it avoids the tilt problems occurred in the translational motion Michelson interferometer. There is a cosine function relationship between the OPD and the rotating angle of the parallel mirrors. An optical model is setup in non-sequential mode of the ZEMAX software, and the interferogram of a monochromatic light is simulated using ray tracing method. The simulated interferogram is consistent with the theoretically calculated interferogram. As the rotating mirrors are the only moving elements in this spectrometer, the parallelism of the rotating mirrors and the vibration during the scan are analyzed. The vibration of the parallel mirrors is the main error during the rotation. This high stability and ultra-rapid scanning Fourier transform infrared spectrometer is a suitable candidate for airborne and space-borne remote sensing spectrometer.

  2. Rotational structure in molecular infrared spectra

    CERN Document Server

    di Lauro, Carlo

    2013-01-01

    Recent advances in infrared molecular spectroscopy have resulted in sophisticated theoretical and laboratory methods that are difficult to grasp without a solid understanding of the basic principles and underlying theory of vibration-rotation absorption spectroscopy. Rotational Structure in Molecular Infrared Spectra fills the gap between these recent, complex topics and the most elementary methods in the field of rotational structure in the infrared spectra of gaseous molecules. There is an increasing need for people with the skills and knowledge to interpret vibration-rotation spectra in many scientific disciplines, including applications in atmospheric and planetary research. Consequently, the basic principles of vibration-rotation absorption spectroscopy are addressed for contemporary applications. In addition to covering operational quantum mechanical methods, spherical tensor algebra, and group theoretical methods applied to molecular symmetry, attention is also given to phase conventions and their effe...

  3. Can walking motions improve visually induced rotational self-motion illusions in virtual reality?

    Science.gov (United States)

    Riecke, Bernhard E; Freiberg, Jacob B; Grechkin, Timofey Y

    2015-02-04

    Illusions of self-motion (vection) can provide compelling sensations of moving through virtual environments without the need for complex motion simulators or large tracked physical walking spaces. Here we explore the interaction between biomechanical cues (stepping along a rotating circular treadmill) and visual cues (viewing simulated self-rotation) for providing stationary users a compelling sensation of rotational self-motion (circular vection). When tested individually, biomechanical and visual cues were similarly effective in eliciting self-motion illusions. However, in combination they yielded significantly more intense self-motion illusions. These findings provide the first compelling evidence that walking motions can be used to significantly enhance visually induced rotational self-motion perception in virtual environments (and vice versa) without having to provide for physical self-motion or motion platforms. This is noteworthy, as linear treadmills have been found to actually impair visually induced translational self-motion perception (Ash, Palmisano, Apthorp, & Allison, 2013). Given the predominant focus on linear walking interfaces for virtual-reality locomotion, our findings suggest that investigating circular and curvilinear walking interfaces offers a promising direction for future research and development and can help to enhance self-motion illusions, presence and immersion in virtual-reality systems. © 2015 ARVO.

  4. Precise measurement of velocity dependent friction in rotational motion

    Energy Technology Data Exchange (ETDEWEB)

    Alam, Junaid; Hassan, Hafsa; Shamim, Sohaib; Mahmood, Waqas; Anwar, Muhammad Sabieh, E-mail: sabieh@lums.edu.pk [School of Science and Engineering, Lahore University of Management Sciences (LUMS), Opposite Sector U, D.H.A, Lahore 54792 (Pakistan)

    2011-09-15

    Frictional losses are experimentally determined for a uniform circular disc exhibiting rotational motion. The clockwise and anticlockwise rotations of the disc, that result when a hanger tied to a thread is released from a certain height, give rise to vertical oscillations of the hanger as the thread winds and unwinds over a pulley attached to the disc. It is thus observed how the maximum height is achieved by the hanger decrements in every bounce. From the decrements, the rotational frictional losses are measured. The precision is enhanced by correlating vertical motion with the angular motion. This method leads to a substantial improvement in precision. Furthermore, the frictional torque is shown to be proportional to the angular speed. The experiment has been successfully employed in the undergraduate lab setting.

  5. Can earthquake source inversion benefit from rotational ground motion observations?

    Science.gov (United States)

    Igel, H.; Donner, S.; Reinwald, M.; Bernauer, M.; Wassermann, J. M.; Fichtner, A.

    2015-12-01

    With the prospects of instruments to observe rotational ground motions in a wide frequency and amplitude range in the near future we engage in the question how this type of ground motion observation can be used to solve seismic inverse problems. Here, we focus on the question, whether point or finite source inversions can benefit from additional observations of rotational motions. In an attempt to be fair we compare observations from a surface seismic network with N 3-component translational sensors (classic seismometers) with those obtained with N/2 6-component sensors (with additional colocated 3-component rotational motions). Thus we keep the overall number of traces constant. Synthetic seismograms are calculated for known point- or finite-source properties. The corresponding inverse problem is posed in a probabilistic way using the Shannon information content as a measure how the observations constrain the seismic source properties. The results show that with the 6-C subnetworks the source properties are not only equally well recovered (even that would be benefitial because of the substantially reduced logistics installing N/2 sensors) but statistically significant some source properties are almost always better resolved. We assume that this can be attributed to the fact the (in particular vertical) gradient information is contained in the additional rotational motion components. We compare these effects for strike-slip and normal-faulting type sources. Thus the answer to the question raised is a definite "yes". The challenge now is to demonstrate these effects on real data.

  6. Necessary conditions for tumbling in the rotational motion

    Science.gov (United States)

    Carrera, Danny H. Z.; Weber, Hans I.

    2012-11-01

    The goal of this work is the investigation of the necessary conditions for the possible existence of tumbling in rotational motion of rigid bodies. In a stable spinning satellite, tumbling may occur by sufficient strong action of external impulses, when the conical movement characteristic of the stable attitude is de-characterized. For this purpose a methodology is chosen to simplify the study of rotational motions with great amplitude, for example free bodies in space, allowing an extension of the analysis to non-conservative systems. In the case of a satellite in space, the projection of the angular velocity along the principal axes of inertia must be known, defining completely the initial conditions of motion for stability investigations. In this paper, the coordinate systems are established according to the initial condition in order to allow a simple analytical work on the equations of motion. Also it will be proposed the definition of a parameter, calling it tumbling coefficient, to measure the intensity of the tumbling and the amplitude of the motion when crossing limits of stability in the concept of Lyapunov. Tumbling in the motion of bodies in space is not possible when this coefficient is positive. Magnus Triangle representation will be used to represent the geometry of the body, establishing regions of stability/instability for possible initial conditions of motion. In the study of nonconservative systems for an oblate body, one sufficient condition will be enough to assure damped motion, and this condition is checked for a motion damped by viscous torques. This paper seeks to highlight the physical understanding of the phenomena and the influence of various parameters that are important in the process.

  7. Analysis of macroscopic and microscopic rotating motions in rotating jets: A direct numerical simulation

    Directory of Open Access Journals (Sweden)

    Xingtuan Yang

    2015-05-01

    Full Text Available A direct numerical simulation study of the characteristics of macroscopic and microscopic rotating motions in swirling jets confined in a rectangular flow domain is carried out. The different structures of vortex cores for different swirl levels are illustrated. It is found that the vortex cores of low swirl flows are of regular cylindrical-helix patterns, whereas those of the high swirl flows are characterized by the formation of the bubble-type vortex breakdown followed by the radiant processing vortex cores. The results of mean velocity fields show the general procedures of vortex origination. Moreover, the effects of macroscopic and microscopic rotating motions with respect to the mean and fluctuation fields of the swirling flows are evaluated. The microscopic rotating effects, especially the effects with respect to the turbulent fluctuation motion, are increasingly intermittent with the increase in the swirl levels. In contrast, the maximum value of the probability density functions with respect to the macroscopic rotating effects of the fluctuation motion occurs at moderate swirl levels since the macroscopic rotating effects are attenuated by the formation of the bubble vortex breakdown with a region of stagnant fluids at supercritical swirl levels.

  8. Anisotropic Rotational Diffusion Studied by Nuclear Spin Relaxation and Molecular Dynamics Simulation: An Undergraduate Physical Chemistry Laboratory

    Science.gov (United States)

    Fuson, Michael M.

    2017-01-01

    Laboratories studying the anisotropic rotational diffusion of bromobenzene using nuclear spin relaxation and molecular dynamics simulations are described. For many undergraduates, visualizing molecular motion is challenging. Undergraduates rarely encounter laboratories that directly assess molecular motion, and so the concept remains an…

  9. Rotational temperature determinations in molecular gas lasers

    International Nuclear Information System (INIS)

    Weaver, L.A.; Taylor, L.H.; Denes, L.J.

    1975-01-01

    The small-signal gain expressions for vibrational-rotational transitions are examined in detail to determine possible methods of extracting the rotational temperature from experimental gain measurements in molecular gas lasers. Approximate values of T/subr/ can be deduced from the rotational quantum numbers for which the P- and R-branch gains are maximum. Quite accurate values of T/subr/ and the population inversion density (n/subv//sub prime/-n/subv//sub double-prime/) can be determined by fitting data to suitably linearized gain relationships, or by performing least-squares fits of the P- and R-branch experimental data to the full gain expressions. Experimental gain measurements for 15 P-branch and 12 R-branch transitions in the 10.4-μm CO 2 band have been performed for pulsed uv-preionized laser discharges in CO 2 : N 2 : He=1 : 2 : 3 mixtures at 600 Torr. These data are subjected to the several gain analyses described herein, yielding a rotational temperature of 401plus-or-minus10 degreeK and an inversion density of (3.77plus-or-minus0.07) times10 17 cm -3 for conditions of maximum gain. These techniques provide accurate values of the gas temperature in molecular gas lasers with excellent temporal and spatial resolution, and should be useful in extending the conversion efficiency and arcing limits of high-energy electrically exc []ted lasers

  10. Rotationally resolved flurorescence as a probe of molecular photoionization dynamics

    International Nuclear Information System (INIS)

    Poliakoff, E.D.; Kakar, S.; Choi, H.C.

    1993-01-01

    We present rotationally resolved data for N 2 (2σ u -1 ) photoionization in the excitation energy range 19 ≤ hν ≤ 35 eV. These are the first rotationally resolved measurements on the photoion over an extended spectral range above the ionization threshold. The requisite resolution is obtained by measuring rotationally resolved fluorescence from electronically excited photoions created by synchrotron radiation. This technique is useful for studying dynamical features embedded deep in the ionization continua and should supplement laser-based methods that are limited to probing near-threshold phenomena. The present study shows that the outgoing photoelectron can alter the rotational motion of the more massive photoion by exchanging angular momentum and this partitioning of angular momentum depends on the ionization dynamics. Thus, our data directly probe electron-molecule interactions and are sensitive probes of scattering dynamics. We are currently investigating dynamical features such as shape resonances and Cooper minima with rotational resolution for deciphering microscopic aspects of molecular scattering and these efforts will be discussed

  11. Vertical Axis Rotational Motion Cues in Hovering Flight Simulation

    Science.gov (United States)

    Schroeder, Jeffrey A.; Johnson, Walter W.; Showman, Robert D. (Technical Monitor)

    1994-01-01

    A previous study that examined how yaw motion affected a pilot's ability to perform realistic hovering flight tasks indicated that any amount of pure yaw motion had little-to-no effect on pilot performance or opinion. In that experiment, pilots were located at the vehicle's center of rotation; thus lateral or longitudinal accelerations were absent. The purpose of the new study described here was to investigate further these unanticipated results for additional flight tasks, but with the introduction of linear accelerations associated with yaw rotations when the pilot is not at the center of rotation. The question of whether a yaw motion degree-of-freedom is necessary or not is important to government regulators who specify what simulator motions are necessary according to prescribed levels of simulator sophistication. Currently, specifies two levels of motion sophistication for flight simulators: full 6-degree-of-freedom and 3-degree-of-freedom. For the less sophisticated simulator, the assumed three degrees of freedom are pitch, roll, and heave. If other degrees of freedom are selected, which are different f rom these three, they must be qualified on a case-by-case basis. Picking the assumed three axes is reasonable and based upon experience, but little empirical data are available to support the selection of critical axes. Thus, the research described here is aimed at answering this question. The yaw and lateral degrees of freedom were selected to be examined first, and maneuvers were defined to uncouple these motions from changes in the gravity vector with respect to the pilot. This approach simplifies the problem to be examined. For this experiment, the NASA Ames Vertical Motion Simulator was used in a comprehensive investigation. The math model was an AH-64 Apache in hover, which was identified from flight test data and had previously been validated by several AH-64 pilots. The pilot's head was located 4.5 ft in front of the vehicle center of gravity, which is

  12. Adiabatic motion of charged dust grains in rotating magnetospheres

    International Nuclear Information System (INIS)

    Northrop, T.G.; Hill, J.R.

    1983-01-01

    Dust grains in the ring systems and rapidly rotating magnetospheres of the outer planets such as Jupiter and Saturn may be sufficiently charged that the magnetic and electric forces on them are comparable with the gravitational force. The adiabatic theory of charged particle motion has previously been applied to electrons and atomic size particles. But it is also applicable to these charged dust grains in the micrometer and smaller size range. We derive here the guiding center equation of motion, drift velocity, and parallel equation of motion for these grains in a rotating magnetosphere. The effects of periodic grain charge-discharge have not been treated previously and have been included in this analysis. Grain charge is affected by the surrounding plasma properties and by the grain plasma velocity (among other factors), both of which may vary over the gyrocircle. The resulting charge-discharge process at the gyrofrequency destroys the invariance of the magnetic moment and causes a grain to move radially. The magnetic moment may increase or decrease, depending on the gyrophase of the charge variation. If it decreases, the motion is always toward synchronous radius for an equatorial grain. But the orbit becomes circular before the grain reaches synchronous radius, a conclusion that follows from an exact constant of the motion. This circularization can be viewed as a consequence of the gradual reduction in the magnetic moment. This circularization also suggests that dust grains leaving Io could not reach the region of the Jovian ring, but several effects could change that conclusion. Excellent qualitative and quantitative agreement is obtained between adiabatic theory and detailed numerical orbit integrations

  13. Effects of Rotational Motion in Robotic Needle Insertion

    Science.gov (United States)

    Ramezanpour, H.; Yousefi, H.; Rezaei, M.; Rostami, M.

    2015-01-01

    Background Robotic needle insertion in biological tissues has been known as one the most applicable procedures in sampling, robotic injection and different medical therapies and operations. Objective In this paper, we would like to investigate the effects of angular velocity in soft tissue insertion procedure by considering force-displacement diagram. Non-homogenous camel liver can be exploited as a tissue sample under standard compression test with Zwick/Roell device employing 1-D axial load-cell. Methods Effects of rotational motion were studied by running needle insertion experiments in 5, 50 and 200 mm/min in two types of with or without rotational velocity of 50, 150 and 300 rpm. On further steps with deeper penetrations, friction force of the insertion procedure in needle shaft was acquired by a definite thickness of the tissue. Results Designed mechanism of fixture for providing different frequencies of rotational motion is available in this work. Results for comparison of different force graphs were also provided. Conclusion Derived force-displacement graphs showed a significant difference between two procedures; however, tissue bleeding and disorganized micro-structure would be among unavoidable results. PMID:26688800

  14. Benefits of rotational ground motions for planetary seismology

    Science.gov (United States)

    Donner, S.; Joshi, R.; Hadziioannou, C.; Nunn, C.; van Driel, M.; Schmelzbach, C.; Wassermann, J. M.; Igel, H.

    2017-12-01

    Exploring the internal structure of planetary objects is fundamental to understand the evolution of our solar system. In contrast to Earth, planetary seismology is hampered by the limited number of stations available, often just a single one. Classic seismology is based on the measurement of three components of translational ground motion. Its methods are mainly developed for a larger number of available stations. Therefore, the application of classical seismological methods to other planets is very limited. Here, we show that the additional measurement of three components of rotational ground motion could substantially improve the situation. From sparse or single station networks measuring translational and rotational ground motions it is possible to obtain additional information on structure and source. This includes direct information on local subsurface seismic velocities, separation of seismic phases, propagation direction of seismic energy, crustal scattering properties, as well as moment tensor source parameters for regional sources. The potential of this methodology will be highlighted through synthetic forward and inverse modeling experiments.

  15. Can molecular cell biology explain chromosome motions?

    Directory of Open Access Journals (Sweden)

    Gagliardi L

    2011-05-01

    Full Text Available Abstract Background Mitotic chromosome motions have recently been correlated with electrostatic forces, but a lingering "molecular cell biology" paradigm persists, proposing binding and release proteins or molecular geometries for force generation. Results Pole-facing kinetochore plates manifest positive charges and interact with negatively charged microtubule ends providing the motive force for poleward chromosome motions by classical electrostatics. This conceptual scheme explains dynamic tracking/coupling of kinetochores to microtubules and the simultaneous depolymerization of kinetochore microtubules as poleward force is generated. Conclusion We question here why cells would prefer complex molecular mechanisms to move chromosomes when direct electrostatic interactions between known bound charge distributions can accomplish the same task much more simply.

  16. On connection of rotation and internal motion in deformed nuclei

    International Nuclear Information System (INIS)

    Krutov, V.A.

    1979-01-01

    In the semiphenomenological nuclear madel (SPNM) the problem of ''overestimate of Coriolis interaction'' is shown to be easily solved. The rotation and internal motion coupling operator H(rot/in) is used. Overdetermination of the operator H(rot/in) has been generalized and extended into schemes of strong and weak coupling. In this case both schemes of coupling are transformed from approximate into precise ones and become applicable for any nuclear deformation. As examples of application of the theory considered are the matrix elements of the E2-transitions and inertia parameters of a 235 U nucleus

  17. Vibrational motions in rotating nuclei studied by Coulomb excitations

    Energy Technology Data Exchange (ETDEWEB)

    Shimizu, Yoshifumi R [Kyushu Univ., Fukuoka (Japan). Dept. of Physics

    1998-03-01

    As is well-known Coulomb excitation is an excellent tool to study the nuclear collective motions. Especially the vibrational excitations in rotating nuclei, which are rather difficult to access by usual heavy-ion fusion reactions, can be investigated in detail. Combined with the famous 8{pi}-Spectrometer, which was one of the best {gamma}-ray detector and had discovered some of superdeformed bands, such Coulomb excitation experiments had been carried out at Chalk River laboratory just before it`s shutdown of physics division. In this meeting some of the experimental data are presented and compared with the results of theoretical investigations. (author)

  18. Random forcing of geostrophic motion in rotating stratified turbulence

    Science.gov (United States)

    Waite, Michael L.

    2017-12-01

    Random forcing of geostrophic motion is a common approach in idealized simulations of rotating stratified turbulence. Such forcing represents the injection of energy into large-scale balanced motion, and the resulting breakdown of quasi-geostrophic turbulence into inertia-gravity waves and stratified turbulence can shed light on the turbulent cascade processes of the atmospheric mesoscale. White noise forcing is commonly employed, which excites all frequencies equally, including frequencies much higher than the natural frequencies of large-scale vortices. In this paper, the effects of these high frequencies in the forcing are investigated. Geostrophic motion is randomly forced with red noise over a range of decorrelation time scales τ, from a few time steps to twice the large-scale vortex time scale. It is found that short τ (i.e., nearly white noise) results in about 46% more gravity wave energy than longer τ, despite the fact that waves are not directly forced. We argue that this effect is due to wave-vortex interactions, through which the high frequencies in the forcing are able to excite waves at their natural frequencies. It is concluded that white noise forcing should be avoided, even if it is only applied to the geostrophic motion, when a careful investigation of spontaneous wave generation is needed.

  19. A novel rotational invariants target recognition method for rotating motion blurred images

    Science.gov (United States)

    Lan, Jinhui; Gong, Meiling; Dong, Mingwei; Zeng, Yiliang; Zhang, Yuzhen

    2017-11-01

    The imaging of the image sensor is blurred due to the rotational motion of the carrier and reducing the target recognition rate greatly. Although the traditional mode that restores the image first and then identifies the target can improve the recognition rate, it takes a long time to recognize. In order to solve this problem, a rotating fuzzy invariants extracted model was constructed that recognizes target directly. The model includes three metric layers. The object description capability of metric algorithms that contain gray value statistical algorithm, improved round projection transformation algorithm and rotation-convolution moment invariants in the three metric layers ranges from low to high, and the metric layer with the lowest description ability among them is as the input which can eliminate non pixel points of target region from degenerate image gradually. Experimental results show that the proposed model can improve the correct target recognition rate of blurred image and optimum allocation between the computational complexity and function of region.

  20. A Motion Planning Approach to Studying Molecular Motions

    KAUST Repository

    Amato, Nancy M.

    2010-01-01

    While structurally very different, protein and RNA molecules share an important attribute. The motions they undergo are strongly related to the function they perform. For example, many diseases such as Mad Cow disease or Alzheimer\\'s disease are associated with protein misfolding and aggregation. Similarly, RNA folding velocity may regulate the plasmid copy number, and RNA folding kinetics can regulate gene expression at the translational level. Knowledge of the stability, folding, kinetics and detailed mechanics of the folding process may help provide insight into how proteins and RNAs fold. In this paper, we present an overview of our work with a computational method we have adapted from robotic motion planning to study molecular motions. We have validated against experimental data and have demonstrated that our method can capture biological results such as stochastic folding pathways, population kinetics of various conformations, and relative folding rates. Thus, our method provides both a detailed view (e.g., individual pathways) and a global view (e.g., population kinetics, relative folding rates, and reaction coordinates) of energy landscapes of both proteins and RNAs. We have validated these techniques by showing that we observe the same relative folding rates as shown in experiments for structurally similar protein molecules that exhibit different folding behaviors. Our analysis has also been able to predict the same relative gene expression rate for wild-type MS2 phage RNA and three of its mutants.

  1. Broad line and pulsed NMR study of molecular motion in furfuryl alcohol resins

    International Nuclear Information System (INIS)

    Glowinkowski, S.; Pajak, Z.

    1978-01-01

    Broad line and pulsed nuclear magnetic resonance studies are carried out on a number of furfuryl alcohol resins differentiated by viscosity. Proton NMR spectra and relaxation times T 1 and Tsub(1rho) are measured over a wide temperature range and the results are interpreted in terms of molecular motion. The marked decrease in second moment and existence of high temperature spin-lattice relaxation times minima are presumed to result from rotational motion of polymer chains. The relaxation processes at low temperature are believed to be due to rotational motion of methyl endgroup and paramagnetic centres. (author)

  2. Parallel Molecular Distributed Detection With Brownian Motion.

    Science.gov (United States)

    Rogers, Uri; Koh, Min-Sung

    2016-12-01

    This paper explores the in vivo distributed detection of an undesired biological agent's (BAs) biomarkers by a group of biological sized nanomachines in an aqueous medium under drift. The term distributed, indicates that the system information relative to the BAs presence is dispersed across the collection of nanomachines, where each nanomachine possesses limited communication, computation, and movement capabilities. Using Brownian motion with drift, a probabilistic detection and optimal data fusion framework, coined molecular distributed detection, will be introduced that combines theory from both molecular communication and distributed detection. Using the optimal data fusion framework as a guide, simulation indicates that a sub-optimal fusion method exists, allowing for a significant reduction in implementation complexity while retaining BA detection accuracy.

  3. Vector correlations in rotationally inelastic molecular collisions

    International Nuclear Information System (INIS)

    Lemeshko, Mikhail

    2011-01-01

    The thesis presents an analytic model that describes scalar and vector properties of molecular collisions, both field-free and in fields. The model is based on the sudden approximation and treats molecular scattering as the Fraunhofer diffraction of matter waves from the hard-core part of the interaction potential. The theory has no fitting parameters and is inherently quantum, rendering fully state- and energy-resolved scattering amplitudes and all the quantities that unfold from them in analytic form. This allows to obtain complex polarization moments inherent to quantum stereodynamics, and to account for interference and other non-classical effects. The simplicity and analyticity of the model paves a way to understanding the origin of the features observed in experiment and exact computations, such as the angular oscillations in the state-to-state differential cross sections and the polarization moments, the rotational-state dependent variation of the integral cross sections, and change of these quantities as a function of the applied field. The theory was applied to study the k - k ' vector correlation (differential cross section) for the following collision systems: Ar-NO(X 2 Π) and Ne-OCS(X 1 Σ) in an electrostatic field, Na + -N 2 (X 1 Σ) in a laser field, and He-CaH( 2 Σ), He-O 2 (X 3 Σ), and He-OH(X 2 Π) in a magnetic field. The model was able to reproduce the behavior of the differential cross sections and their variation with field strength. Combining the Fraunhofer model with the quantum theory of vector correlations made it possible to study three- and four-vector properties. The model results for the k-k ' -j ' vector correlation in Ar-NO(X 2 Π) and He-NO(X 2 Π) scattering were found to be in good agreement with experiment and exact computations. This allowed to demonstrate that the stereodynamics of such collisions is contained solely in the diffractive part of the scattering amplitude which is governed by a single Legendre moment

  4. Vector correlations in rotationally inelastic molecular collisions

    Energy Technology Data Exchange (ETDEWEB)

    Lemeshko, Mikhail

    2011-04-13

    The thesis presents an analytic model that describes scalar and vector properties of molecular collisions, both field-free and in fields. The model is based on the sudden approximation and treats molecular scattering as the Fraunhofer diffraction of matter waves from the hard-core part of the interaction potential. The theory has no fitting parameters and is inherently quantum, rendering fully state- and energy-resolved scattering amplitudes and all the quantities that unfold from them in analytic form. This allows to obtain complex polarization moments inherent to quantum stereodynamics, and to account for interference and other non-classical effects. The simplicity and analyticity of the model paves a way to understanding the origin of the features observed in experiment and exact computations, such as the angular oscillations in the state-to-state differential cross sections and the polarization moments, the rotational-state dependent variation of the integral cross sections, and change of these quantities as a function of the applied field. The theory was applied to study the k - k{sup '} vector correlation (differential cross section) for the following collision systems: Ar-NO(X{sup 2}{pi}) and Ne-OCS(X{sup 1}{sigma}) in an electrostatic field, Na{sup +}-N{sub 2}(X{sup 1}{sigma}) in a laser field, and He-CaH({sup 2}{sigma}), He-O{sub 2}(X{sup 3}{sigma}), and He-OH(X{sup 2}{pi}) in a magnetic field. The model was able to reproduce the behavior of the differential cross sections and their variation with field strength. Combining the Fraunhofer model with the quantum theory of vector correlations made it possible to study three- and four-vector properties. The model results for the k-k{sup '}-j{sup '} vector correlation in Ar-NO(X{sup 2}{pi}) and He-NO(X{sup 2}{pi}) scattering were found to be in good agreement with experiment and exact computations. This allowed to demonstrate that the stereodynamics of such collisions is contained solely in the

  5. Control of molecular rotation with an optical centrifuge

    Science.gov (United States)

    Korobenko, Aleksey

    2017-04-01

    The main purpose of this work is the experimental study of the applicability of an optical centrifuge - a novel tool, utilizing non-resonant broadband laser radiation to excite molecular rotation - to produce and control molecules in extremely high rotational states, so called molecular ``super rotors'', and to study their optical, magnetic, acoustic, hydrodynamic and quantum mechanical properties.

  6. Motion Controllers for Learners to Manipulate and Interact with 3D Objects for Mental Rotation Training

    Science.gov (United States)

    Yeh, Shih-Ching; Wang, Jin-Liang; Wang, Chin-Yeh; Lin, Po-Han; Chen, Gwo-Dong; Rizzo, Albert

    2014-01-01

    Mental rotation is an important spatial processing ability and an important element in intelligence tests. However, the majority of past attempts at training mental rotation have used paper-and-pencil tests or digital images. This study proposes an innovative mental rotation training approach using magnetic motion controllers to allow learners to…

  7. Molecular motion and structure in plastics

    International Nuclear Information System (INIS)

    Doolan, K.R.; Baxter, M.

    2000-01-01

    Full text: When molten thermoplastics solidify, the polymeric chains form a completely amorphous structure or a mixture of crystalline and amorphous regions. Measurement of Nuclear Magnetic Resonance (NMR) relaxation times provides information about the configuration and molecular motion of polymeric chains in solid plastics. We are currently measuring the NMR relaxation times T 1 , T 2 , T 2 and T 1p as a function of temperature using a Bruker High Power pulsed NMR Spectrometer for several different classes of thermoplastics containing varying concentrations of inorganic filler materials. We present data here for T 1 , and T 2 obtained for polyethylenes, polypropylenes, polystyrenes and acrylics in the temperature range 100 K to 450 K. At temperatures below 320 K, all of the polyethylenes and polypropylenes and some of the polystyrenes and acrylics produced NMR signals after a single radio frequency (RF) pulse with rapidly and slowly decaying components corresponding to the rigid and flexible regions within the plastic. From these results we have estimated using Mathematica the amount of crystallinity within the polyethylenes and polypropylenes. For the impact modified polystyrenes and acrylics studied we have estimated the amounts of elastomeric phases present. We find that the initial rapid decay signal produced by polyethylenes and polypropylenes is Gaussian while the long tail is Lorentzian. All of the signal components from the polystyrenes and the acrylics were fitted using Lorentzian functions indicating their structures are highly amorphous. Addition of CaCO 3 filler to polypropylene resins appears to reduce the crystallinity of the material. We also present data for the activation energy of the molecular motion inducing longitudinal relaxation, from T 1 measurements

  8. Decoding Pure Rotational Molecular Spectra for Asymmetric Molecules

    Directory of Open Access Journals (Sweden)

    S. A. Cooke

    2013-01-01

    Full Text Available Rotational spectroscopy can provide insights of unparalleled precision with respect to the wavefunctions of molecular systems that have relevance in fields as diverse as astronomy and biology. In this paper, we demonstrate how asymmetric molecular pure rotational spectra may be analyzed “pictorially” and with simple formulae. It is shown that the interpretation of such spectra relies heavily upon pattern recognition. The presentation of some common spectral line positions in near-prolate asymmetric rotational spectra provides a means by which spectral assignment, and approximate rotational constant determination, may be usefully explored. To aid in this endeavor we have created a supporting, free, web page and mobile web page.

  9. Effects of Ultrafast Molecular Rotation on Collisional Decoherence

    Science.gov (United States)

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

    2014-07-01

    Using an optical centrifuge to control molecular rotation in an extremely broad range of angular momenta, we study coherent rotational dynamics of nitrogen molecules in the presence of collisions. We cover the range of rotational quantum numbers between J=8 and J =66 at room temperature and study a crossover between the adiabatic and nonadiabatic regimes of rotational relaxation, which cannot be easily accessed by thermal means. We demonstrate that the rate of rotational decoherence changes by more than an order of magnitude in this range of J values and show that its dependence on J can be described by a simplified scaling law.

  10. A Motion Planning Approach to Studying Molecular Motions

    KAUST Repository

    Amato, Nancy M.; Tapia, Lydia; Thomas, Shawna

    2010-01-01

    While structurally very different, protein and RNA molecules share an important attribute. The motions they undergo are strongly related to the function they perform. For example, many diseases such as Mad Cow disease or Alzheimer's disease

  11. Advances in Molecular Rotational Spectroscopy for Applied Science

    Science.gov (United States)

    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.

  12. Molecular structure and motion in zero field magnetic resonance

    International Nuclear Information System (INIS)

    Jarvie, T.P.

    1989-10-01

    Zero field magnetic resonance is well suited for the determination of molecular structure and the study of motion in disordered materials. Experiments performed in zero applied magnetic field avoid the anisotropic broadening in high field nuclear magnetic resonance (NMR) experiments. As a result, molecular structure and subtle effects of motion are more readily observed

  13. Digital tomosynthesis using a 35 mm X-ray cinematogram during an isocentric rotational motion

    International Nuclear Information System (INIS)

    Maeda, Hirofumi; Aikawa, Hisayuki; Maeda, Tohru; Miyake, Hidetoshi; Sugahara, Tetsuo.

    1988-01-01

    Digital tomosynthesis is performed using a 35 mm X-ray cinematogram obtained during an isocentric rotational motion of the cineangiographic apparatus. Formula of image shift for digital tomosynthesis using an isocentric rotational motion is induced by perspective projection and affine transformation. Images of desired layer are aligned at the same point in the image processor and summed. Resultant final image is displayed in sharp focus. We can set tomosynthetic factors on any desired projection, sweep angle and depth as concerns digital tomosynthesis using an isocentric rotational motion. Especially we emphasize that tomosynthesis tilted for central axis of isocentric rotational motion can be obtained, using shear transformation of image in the image processor. (author)

  14. Usage of stereoscopic visualization in the learning contents of rotational motion.

    Science.gov (United States)

    Matsuura, Shu

    2013-01-01

    Rotational motion plays an essential role in physics even at an introductory level. In addition, the stereoscopic display of three-dimensional graphics includes is advantageous for the presentation of rotational motions, particularly for depth recognition. However, the immersive visualization of rotational motion has been known to lead to dizziness and even nausea for some viewers. Therefore, the purpose of this study is to examine the onset of nausea and visual fatigue when learning rotational motion through the use of a stereoscopic display. The findings show that an instruction method with intermittent exposure of the stereoscopic display and a simplification of its visual components reduced the onset of nausea and visual fatigue for the viewers, which maintained the overall effect of instantaneous spatial recognition.

  15. Rotation Detection Using the Precession of Molecular Electric Dipole Moment

    Science.gov (United States)

    Ke, Yi; Deng, Xiao-Bing; Hu, Zhong-Kun

    2017-11-01

    We present a method to detect the rotation by using the precession of molecular electric dipole moment in a static electric field. The molecular electric dipole moments are polarized under the static electric field and a nonzero electric polarization vector emerges in the molecular gas. A resonant radio-frequency pulse electric field is applied to realize a 90° flip of the electric polarization vector of a particular rotational state. After the pulse electric field, the electric polarization vector precesses under the static electric field. The rotation induces a shift in the precession frequency which is measured to deduce the angular velocity of the rotation. The fundamental sensitivity limit of this method is estimated. This work is only a proposal and does not involve experimental results.

  16. Correlation of glenohumeral internal rotation deficit and total rotational motion to shoulder injuries in professional baseball pitchers.

    Science.gov (United States)

    Wilk, Kevin E; Macrina, Leonard C; Fleisig, Glenn S; Porterfield, Ronald; Simpson, Charles D; Harker, Paul; Paparesta, Nick; Andrews, James R

    2011-02-01

    Glenohumeral internal rotation deficit (GIRD) indicates a 20° or greater loss of internal rotation of the throwing shoulder compared with the nondominant shoulder. To determine whether GIRD and a deficit in total rotational motion (external rotation + internal rotation) compared with the nonthrowing shoulder correlate with shoulder injuries in professional baseball pitchers. Case series; Level of evidence, 4. Over 3 competitive seasons (2005 to 2007), passive range of motion measurements were evaluated on the dominant and nondominant shoulders for 170 pitcher-seasons. This included 122 professional pitchers during the 3 seasons of data collection, in which some pitchers were measured during multiple seasons. Ranges of motion were measured with a bubble goniometer during the preseason, by the same examiner each year. External and internal rotation of the glenohumeral joint was assessed with the participant supine and the arm abducted 90° in the plane of the scapula, with the scapula stabilized anteriorly at the coracoid process. The reproducibility of the test methods had an intraclass correlation coefficient of .81. Days in which the player was unable to participate because of injury or surgery were recorded during the season by the medical staff of the team and defined as an injury. Pitchers with GIRD (n = 40) were nearly twice as likely to be injured as those without but without statistical significance (P = .17). Pitchers with total rotational motion deficit greater than 5° had a higher rate of injury. Minor league pitchers were more likely than major league pitchers to be injured. However, when players were injured, major league pitchers missed a significantly greater number of games than minor league pitchers. Compared with pitchers without GIRD, pitchers with GIRD appear to be at a higher risk for injury and shoulder surgery.

  17. Linear instability and nonlinear motion of rotating plasma

    International Nuclear Information System (INIS)

    Liu, J.

    1985-01-01

    Two coupled nonlinear equations describing the flute dynamics of the magnetically confined low-β collisionless rotating plasma are derived. The linear instability and nonlinear dynamics of the rotating column are analyzed theoretically. In the linear stability analysis, a new sufficient condition of stability is obtained. From the exact solution of eigenvalue equation for Gaussian density profile and uniform rotation of the plasma, the stability of the system strongly depends on the direction of plasma rotation, FLR effect and the location of the conducting wall. An analytic expression showing the finite wall effect on different normal modes is obtained and it explains the different behavior of (1,0) normal mode from other modes. The sheared rotation driven instability is investigated by using three model equilibrium profiles, and the analytic expressions of eigenvalues which includes the wall effect are obtained. The analogy between shear rotation driven instability and the instability driven by sheared plane parallel flow in the inviscid fluid is analyzed. Applying the linear analysis to the central cell of tandem mirror system, the trapped particle instability with only passing electronics is analyzed. For uniform rotation and Gaussian density profile, an analytic expression that determines the stability boundary is found. The nonlinear analysis shows that the nonlinear equations have a solitary vortex solution which is very similar to the vortex solution of nonlinear Rossby wave equation

  18. Semi-analytical study of the rotational motion stability of artificial satellites using quaternions

    International Nuclear Information System (INIS)

    Dos Santos, Josué C; Zanardi, Maria Cecília; Matos, Nicholas

    2013-01-01

    This study at aims performing the stability analysis of the rotational motion to artificial satellites using quaternions to describe the satellite attitude (orientation on the space). In the system of rotational motion equations, which is composed by four kinematic equations of the quaternions and by the three Euler equations in terms of the rotational spin components. The influence of the gravity gradient and the direct solar radiation pressure torques have been considered. Equilibrium points were obtained through numerical simulations using the softwares Matlab and Octave, which are then analyzed by the Routh-Hurwitz Stability Criterion

  19. The rotational barrier in ethane: a molecular orbital study.

    Science.gov (United States)

    Quijano-Quiñones, Ramiro F; Quesadas-Rojas, Mariana; Cuevas, Gabriel; Mena-Rejón, Gonzalo J

    2012-04-20

    The energy change on each Occupied Molecular Orbital as a function of rotation about the C-C bond in ethane was studied using the B3LYP, mPWB95 functional and MP2 methods with different basis sets. Also, the effect of the ZPE on rotational barrier was analyzed. We have found that σ and π energies contribution stabilize a staggered conformation. The σ(s) molecular orbital stabilizes the staggered conformation while the stabilizes the eclipsed conformation and destabilize the staggered conformation. The π(z) and molecular orbitals stabilize both the eclipsed and staggered conformations, which are destabilized by the π(v) and molecular orbitals. The results show that the method of calculation has the effect of changing the behavior of the energy change in each Occupied Molecular Orbital energy as a function of the angle of rotation about the C-C bond in ethane. Finally, we found that if the molecular orbital energy contribution is deleted from the rotational energy, an inversion in conformational preference occurs.

  20. The Rotational Barrier in Ethane: A Molecular Orbital Study

    Directory of Open Access Journals (Sweden)

    Gonzalo J. Mena-Rejón

    2012-04-01

    Full Text Available The energy change on each Occupied Molecular Orbital as a function of rotation about the C-C bond in ethane was studied using the B3LYP, mPWB95 functional and MP2 methods with different basis sets. Also, the effect of the ZPE on rotational barrier was analyzed. We have found that σ and π energies contribution stabilize a staggered conformation. The σs molecular orbital stabilizes the staggered conformation while the  stabilizes the eclipsed conformation and destabilize the staggered conformation. The πz and  molecular orbitals stabilize both the eclipsed and staggered conformations, which are destabilized by the πv and  molecular orbitals. The results show that the method of calculation has the effect of changing the behavior of the energy change in each Occupied Molecular Orbital energy as a function of the angle of rotation about the C–C bond in ethane. Finally, we found that if the molecular orbital energy contribution is deleted from the rotational energy, an inversion in conformational preference occurs.

  1. Molecular equilibrium structures from experimental rotational constants and calculated vibration-rotation interaction constants

    DEFF Research Database (Denmark)

    Pawlowski, F; Jorgensen, P; Olsen, Jeppe

    2002-01-01

    A detailed study is carried out of the accuracy of molecular equilibrium geometries obtained from least-squares fits involving experimental rotational constants B(0) and sums of ab initio vibration-rotation interaction constants alpha(r)(B). The vibration-rotation interaction constants have been...... calculated for 18 single-configuration dominated molecules containing hydrogen and first-row atoms at various standard levels of ab initio theory. Comparisons with the experimental data and tests for the internal consistency of the calculations show that the equilibrium structures generated using Hartree......-Fock vibration-rotation interaction constants have an accuracy similar to that obtained by a direct minimization of the CCSD(T) energy. The most accurate vibration-rotation interaction constants are those calculated at the CCSD(T)/cc-pVQZ level. The equilibrium bond distances determined from these interaction...

  2. Three-dimensional motion of the uncovertebral joint during head rotation.

    Science.gov (United States)

    Nagamoto, Yukitaka; Ishii, Takahiro; Iwasaki, Motoki; Sakaura, Hironobu; Moritomo, Hisao; Fujimori, Takahito; Kashii, Masafumi; Murase, Tsuyoshi; Yoshikawa, Hideki; Sugamoto, Kazuomi

    2012-10-01

    The uncovertebral joints are peculiar but clinically important anatomical structures of the cervical vertebrae. In the aged or degenerative cervical spine, osteophytes arising from an uncovertebral joint can cause cervical radiculopathy, often necessitating decompression surgery. Although these joints are believed to bear some relationship to head rotation, how the uncovertebral joints work during head rotation remains unclear. The purpose of this study is to elucidate 3D motion of the uncovertebral joints during head rotation. Study participants were 10 healthy volunteers who underwent 3D MRI of the cervical spine in 11 positions during head rotation: neutral (0°) and 15° increments to maximal head rotation on each side (left and right). Relative motions of the cervical spine were calculated by automatically superimposing a segmented 3D MR image of the vertebra in the neutral position over images of each position using the volume registration method. The 3D intervertebral motions of all 10 volunteers were standardized, and the 3D motion of uncovertebral joints was visualized on animations using data for the standardized motion. Inferred contact areas of uncovertebral joints were also calculated using a proximity mapping technique. The 3D animation of uncovertebral joints during head rotation showed that the joints alternate between contact and separation. Inferred contact areas of uncovertebral joints were situated directly lateral at the middle cervical spine and dorsolateral at the lower cervical spine. With increasing angle of rotation, inferred contact areas increased in the middle cervical spine, whereas areas in the lower cervical spine slightly decreased. In this study, the 3D motions of uncovertebral joints during head rotation were depicted precisely for the first time.

  3. The effect of the earth's rotation on ground water motion.

    Science.gov (United States)

    Loáiciga, Hugo A

    2007-01-01

    The average pore velocity of ground water according to Darcy's law is a function of the fluid pressure gradient and the gravitational force (per unit volume of ground water) and of aquifer properties. There is also an acceleration exerted on ground water that arises from the Earth's rotation. The magnitude and direction of this rotation-induced force are determined in exact mathematical form in this article. It is calculated that the gravitational force is at least 300 times larger than the largest rotation-induced force anywhere on Earth, the latter force being maximal along the equator and approximately equal to 34 N/m(3) there. This compares with a gravitational force of approximately 10(4) N/m(3).

  4. Grain boundary motion and grain rotation in aluminum bicrystals: recent experiments and simulations

    International Nuclear Information System (INIS)

    Molodov, D A; Barrales-Mora, L A; Brandenburg, J-E

    2015-01-01

    The results of experimental and computational efforts over recent years to study the motion of geometrically different grain boundaries and grain rotation under various driving forces are briefly reviewed. Novel in-situ measuring techniques based on orientation contrast imaging and applied simulation techniques are described. The experimental results obtained on specially grown aluminum bicrystals are presented and discussed. Particularly, the faceting and migration behavior of low angle grain boundaries under the curvature force is addressed. In contrast to the pure tilt boundaries, which remained flat/faceted and immobile during annealing at elevated temperatures, mixed tilt-twist boundaries readily assumed a curved shape and steadily moved under the capillary force. Computational analysis revealed that this behavior is due to the inclinational anisotropy of grain boundary energy, which in turn depends on boundary geometry. The shape evolution and shrinkage kinetics of cylindrical grains with different tilt and mixed boundaries were studied by molecular dynamics simulations. The mobility of low angle <100> boundaries with misorientation angles higher than 10°, obtained by both the experiments and simulations, was found not to differ from that of the high angle boundaries, but decreases essentially with further decrease of misorientation. The shape evolution of the embedded grains in simulations was found to relate directly to results of the energy computations. Further simulation results revealed that the shrinkage of grains with pure tilt boundaries is accompanied by grain rotation. In contrast, grains with the tilt-twist boundaries composed of dislocations with the mixed edge-screw character do not rotate during their shrinkage. Stress driven boundary migration in aluminium bicrystals was observed to be coupled to a tangential translation of the grains. The activation enthalpy of high angle boundary migration was found to vary non-monotonically with

  5. Rotational distributions of molecular photoions following resonant excitation

    International Nuclear Information System (INIS)

    Poliakoff, E.D.; Chan, J.C.K.; White, M.G.

    1986-01-01

    We demonstrate that the photoelectron energy mediates the rotational energy distribution of N + 2 ions created by photoionization, and conversely, that rotational energy determinations probe resonant excitation in molecular photoionization. Experimentally, this is accomplished by monitoring the dispersed fluorescence from N + 2 (B 2 Σ + /sub u/) photoions to determine their rotational energy distribution. These results demonstrate that while dipole selection rules constrain the total angular momentum of the electron--ion complex, the partitioning of angular momentum between the photoelectron and photoion depends on the photoejection dynamics. Implications for photoionization and electron impact ionizatin studies are discussed

  6. Potential of mechanical metamaterials to induce their own global rotational motion

    Science.gov (United States)

    Dudek, K. K.; Wojciechowski, K. W.; Dudek, M. R.; Gatt, R.; Mizzi, L.; Grima, J. N.

    2018-05-01

    The potential of several classes of mechanical metamaterials to induce their own overall rotational motion through the individual rotation of their subunits is examined. Using a theoretical approach, we confirm that for various rotating rigid unit systems, if by design the sum of angular momentum of subunits rotating in different directions is made to be unequal, then the system will experience an overall rotation, the extent of which may be controlled through careful choice of the geometric parameters defining these systems. This phenomenon of self-induced rotation is also confirmed experimentally. Furthermore, we discuss how these systems can be designed in a special way so as to permit extended rotations which allows them to overcome geometric lockage and the relevance of this concept in applications ranging from satellites to spacecraft and telescopes employed in space.

  7. Entropy generation impact on peristaltic motion in a rotating frame

    Directory of Open Access Journals (Sweden)

    H. Zahir

    Full Text Available Outcome of entropy generation in peristalsis of Casson fluid in a rotating frame is intended. Formulation is based upon thermal radiation, viscous dissipation and slip conditions of velocity and temperature. Lubrication approach is followed. The velocity components, temperature and trapping are examined. Specifically the outcomes of Taylor number, fluid parameter, slip parameters, Brinkman, radiation and compliant wall effects are focused. In addition entropy generation and Bejan numbers are examined. It is observed that entropy is controlled through slip effects. Keywords: Casson fluid, Radiative heat flux, Entropy generation, Rotating frame, Slip conditions, Wall properties

  8. Instability of nuclear wobbling motion and tilted axis rotation

    International Nuclear Information System (INIS)

    Matsuzaki, Masayuki; Ohtsubo, Shin-Ichi

    2004-01-01

    We study a possible correspondence between the softening of the wobbling mode and the 'phase transition' of the one-dimensionally rotating mean field to a three-dimensionally rotating one by comparing the properties of the wobbling mode obtained by the one-dimensional cranking model + random phase approximation with the total Routhian surface obtained by the three-dimensional tilted-axis cranking model. The potential surface for the observed wobbling mode excited on the triaxial superdeformed states in 163 Lu is also analyzed

  9. Stabilization of rotational motion with application to spacecraft attitude control

    DEFF Research Database (Denmark)

    Wisniewski, Rafal

    2000-01-01

    for global stabilization of a rotary motion. Along with a model of the system formulated in the Hamilton's canonical from the algorithm uses information about a required potential energy and a dissipation term. The control action is the sum of the gradient of the potential energy and the dissipation force......The objective of this paper is to develop a control scheme for stabilization of a hamiltonian system. The method generalizes the results available in the literature on motion control in the Euclidean space to an arbitrary differrential manifol equipped with a metric. This modification is essencial...... on a Riemannian manifold. The Lyapnov stability theory is adapted and reformulated to fit to the new framework of Riemannian manifolds. Toillustrate the results a spacecraft attitude control problem is considered. Firstly, a global canonical representation for the spacecraft motion is found, then three spacecraft...

  10. Stabilization of rotational motion with application to spacecraft attitude control

    DEFF Research Database (Denmark)

    Wisniewski, Rafal

    2001-01-01

    for global stabilization of a rotary motion. Along with a model of the system formulated in the Hamilton's canonical from the algorithm uses information about a required potential energy and a dissipation term. The control action is the sum of the gradient of the potential energy and the dissipation force......The objective of this paper is to develop a control scheme for stabilization of a hamiltonian system. The method generalizes the results available in the literature on motion control in the Euclidean space to an arbitrary differrential manifol equipped with a metric. This modification is essencial...... on a Riemannian manifold. The Lyapnov stability theory is adapted and reformulated to fit to the new framework of Riemannian manifolds. Toillustrate the results a spacecraft attitude control problem is considered. Firstly, a global canonical representation for the spacecraft motion is found, then three spacecraft...

  11. Descriptive profile of hip rotation range of motion in elite tennis players and professional baseball pitchers.

    Science.gov (United States)

    Ellenbecker, Todd S; Ellenbecker, Gail A; Roetert, E Paul; Silva, Rogerio Teixeira; Keuter, Greg; Sperling, Fabio

    2007-08-01

    Repetitive loading to the hip joint in athletes has been reported as a factor in the development of degenerative joint disease and intra-articular injury. Little information is available on the bilateral symmetry of hip rotational measures in unilaterally dominant upper extremity athletes. Side-to-side differences in hip joint range of motion may be present because of asymmetrical loading in the lower extremities of elite tennis players and professional baseball pitchers. Cohort (cross-sectional) study (prevalence); Level of evidence, 1. Descriptive measures of hip internal and external rotation active range of motion were taken in the prone position of 64 male and 83 female elite tennis players and 101 male professional baseball pitchers using digital photos and computerized angle calculation software. Bilateral differences in active range of motion between the dominant and nondominant hip were compared using paired t tests and Bonferroni correction for hip internal, external, and total rotation range of motion. A Pearson correlation test was used to test the relationship between years of competition and hip rotation active range of motion. No significant bilateral difference (P > .005) was measured for mean hip internal or external rotation for the elite tennis players or the professional baseball pitchers. An analysis of the number of subjects in each group with a bilateral difference in hip rotation greater than 10 degrees identified 17% of the professional baseball pitchers with internal rotation differences and 42% with external rotation differences. Differences in the elite male tennis players occurred in only 15% of the players for internal rotation and 9% in external rotation. Female subjects had differences in 8% and 12% of the players for internal and external rotation, respectively. Statistical differences were found between the mean total arc of hip range of internal and external rotation in the elite tennis players with the dominant side being greater

  12. Gating-by-rotation: a solution to the problem of intratreatment motion in helical tomotherapy

    International Nuclear Information System (INIS)

    Kapatoes, J.M.; Olivera, G.H.; Schloesser, E.A.; Pearson, D.W.; Balog, J.P.; Ruchala, K.J.; Schmidt, R.; Reckwerdt, P.J.; Mehta, M.P.; Mackie, T.R.

    2001-01-01

    Purpose: To assess the feasibility of addressing intratreatment motion issues in helical tomotherapy by gating the treatments by rotation. Intratreatment motion is a problem common to all IMRT techniques. Traditional methods of gating in conformal radiotherapy and some forms of IMRT are not applicable to helical tomotherapy due to the continuous rotation of the gantry. An alternative method is presented. Materials and Methods: Rotation-gating in helical tomotherapy is the process in which one rotation of treatment is immediately followed by a rotation of non-treatment. This on-off strategy is repeated for the full treatment volume. During the treatment rotations, the patient is required to hold their breath while the intensity-modulated fan beam deposits dose. For the non-treatment rotations, the patient is allowed to breathe freely as all leaves of the MLC will be closed, the accelerator disabled, or both. The couch indexes normally for treatment rotations and holds the patient stationary during non-treatment rotations. An investigation was conducted to assess the feasibility of rotation-gating. Film was placed between two hemispheres of a water phantom and a continuous helical delivery was carried out with all leaves opened. The film was replaced and another treatment was performed employing rotation-gating. The two films were compared to assess the process. The films were irradiated to dose levels within the linear region of the film response curve (maximum film dose ∼35 cGy). Films were also acquired with all leaves closed to quantify leakage dose through the collimation systems. Results: Central profiles for the inferior-superior direction (parallel to the direction of translation) for both films are displayed in Figure 1. The profiles agree very well, illustrating that a rotation-gated treatment closely mimics a continuous helical delivery. The only significant discrepancy lay in the tails of the profiles: a higher film dose is seen for the rotation

  13. New portable sensor system for rotation seismic motion measurements

    Czech Academy of Sciences Publication Activity Database

    Brokešová, J.; Málek, Jiří

    2010-01-01

    Roč. 81, č. 8 (2010), 084501 ISSN 0034-6748 R&D Projects: GA ČR GAP210/10/0925 Institutional research plan: CEZ:AV0Z30460519 Keywords : rotation al seismology * sensor system Subject RIV: DC - Siesmology, Volcanology, Earth Structure Impact factor: 1.598, year: 2010

  14. The motion of a compressible viscous fluid around rotating body

    Czech Academy of Sciences Publication Activity Database

    Kračmar, S.; Nečasová, Šárka; Novotný, A.

    2014-01-01

    Roč. 60, č. 1 (2014), s. 189-208 ISSN 0430-3202 R&D Projects: GA ČR(CZ) GAP201/11/1304 Institutional support: RVO:67985840 Keywords : compressible fluids * rotating fluids * Navier-Stokes equations Subject RIV: BA - General Mathematics http://link.springer.com/article/10.1007%2Fs11565-014-0212-5

  15. Deformations and Rotational Ground Motions Inferred from Downhole Vertical Array Observations

    Science.gov (United States)

    Graizer, V.

    2017-12-01

    Only few direct reliable measurements of rotational component of strong earthquake ground motions are obtained so far. In the meantime, high quality data recorded at downhole vertical arrays during a number of earthquakes provide an opportunity to calculate deformations based on the differences in ground motions recorded simultaneously at different depths. More than twenty high resolution strong motion downhole vertical arrays were installed in California with primary goal to study site response of different geologic structures to strong motion. Deformation or simple shear strain with the rate γ is the combination of pure shear strain with the rate γ/2 and rotation with the rate of α=γ/2. Deformations and rotations were inferred from downhole array records of the Mw 6.0 Parkfield 2004, the Mw 7.2 Sierra El Mayor (Mexico) 2010, the Mw 6.5 Ferndale area in N. California 2010 and the two smaller earthquakes in California. Highest amplitude of rotation of 0.60E-03 rad was observed at the Eureka array corresponding to ground velocity of 35 cm/s, and highest rotation rate of 0.55E-02 rad/s associated with the S-wave was observed at a close epicentral distance of 4.3 km from the ML 4.2 event in Southern California at the La Cienega array. Large magnitude Sierra El Mayor earthquake produced long duration rotational motions of up to 1.5E-04 rad and 2.05E-03 rad/s associated with shear and surface waves at the El Centro array at closest fault distance of 33.4km. Rotational motions of such levels, especially tilting can have significant effect on structures. High dynamic range well synchronized and properly oriented instrumentation is necessary for reliable calculation of rotations from vertical array data. Data from the dense Treasure Island array near San Francisco demonstrate consistent change of shape of rotational motion with depth and material. In the frequency range of 1-15 Hz Fourier amplitude spectrum of vertical ground velocity is similar to the scaled tilt

  16. Observations of Near-Field Rotational Motions from Oklahoma Seismicity using Applied Technology Associate Sensors

    Science.gov (United States)

    Ringler, A. T.; Anthony, R. E.; Holland, A. A.; Wilson, D. C.

    2017-12-01

    Characterizing rotational motions from moderate-sized earthquakes in the near-field has the potential to improve earthquake engineering and seismic gradiometry by better characterizing the rotational component of the seismic wavefield, but has remained challenging due to the limited development of portable, low-noise rotational sensors. Here, we test Applied Technology Associate (ATA) Proto-Seismic Magnetohydrodynamic (SMHD) three-component rotational rate sensors at Albuquerque Seismological Laboratory (ASL) for self-noise and sensitivity before deploying them at U.S. Geological Survey (USGS) temporary aftershock station OK38 in Waynoka, Oklahoma. The sensors have low self-noise levels below 2 Hz, making them ideal to record local rotations. From April 11, 2017 to June 6, 2017 we recorded the translational and rotational motions of over 155 earthquakes of ML≥2.0 within 2 degrees of the station. Using the recorded events we compare Peak Ground Velocity (PGV) with Peak Ground Rotation Rate (PG). For example, we measured a maximal PG of 0.00211 radians/s and 0.00186 radians/s for the horizontal components of the two rotational sensors during the Mwr=4.2 event on May 13, 2017 which was 0.5 km from that station. Similarly, our PG for the vertical rotational components were 0.00112 radians/s and 0.00085 radians/s. We also measured Peak Ground Rotations (PGω) as a function of seismic moment, as well as mean vertical Power Spectral Density (PSD) with mean horizontal PSD power levels. We compute apparent phase velocity directly from the rotational data, which may have may improve estimates of local site effects. Finally, by comparing various rotational and translational components we look at potential implications for estimating local event source parameters, which may help in identifying phenomena such as repeating earthquakes by using differences in the rotational components correlation.

  17. Isolating integrals of the motion for stellar orbits in a rotating galactic bar

    International Nuclear Information System (INIS)

    Vandervoort, P.O.

    1979-01-01

    The study of the equilibrium of a rotating galactic bar requires an enumeration of the isolating integrals of the motion of a star in the prevailing gravitational field. In general, Jacobi's integral is the only exact isolating integral known. This paper describes a search for an additional isolating integral for orbits confined to a plane perpendicular to the axis of the bar's rotation. It is shown that, in general, the equations of motion admit an additional integral exactly which is a nonhomogeneous quadratic form in the momenta of the star only if (1) the gravitational potential is axisymmetric, (2) the gravitational potential is harmonic, or (3) the bar does not rotate and the gravitational potential is separable in elliptic coordinates. A formal integral of the motion is constructed for orbits in a slightly anharmonic potential. Numerical solutions of the equations of motion for orbits in a slightly anharmonic potential behave as if there were indeed an additional isolating integral, and that behavior is represented very well in terms of the formal integral. If the rotation of the bar is rapid and/or the nonaxisymmetry of the bar is weak, then the additional integral restricts the motion of a star in much the same way that the angular momentum restricts motion in an axisymmetric potential. Conversely, if the rotation of the bar is slow and/or the nonaxisymmetry of the bar is strong, then the additional integral restricts the motion in much the same way that the difference of the separable energies would if the motion were separable in Cartesian coordinates

  18. Molecular vibration-rotation spectra starting from the Fues potential

    International Nuclear Information System (INIS)

    Ley Koo, E.

    1976-01-01

    The solution of Schroedinger's equation for the Fues potential is analyzed and compared with the corresponding problems for the Coulomb, harmonic oscillator and molecular potentials. These comparisons allow us to emphasize certain pedagogical, conceptual and computational advantages of the Fues potential which make it a favorable alternative as the starting point in the analysis of molecular vibration-rotation and in the determination of potential energy curves. (author)

  19. Solar rotation and meridional motions derived from sunspot groups

    International Nuclear Information System (INIS)

    Tuominen, J.; Tuominen, I.; Kyroelaeinen, J.

    1982-01-01

    Latitudinal and longitudinal motions of sunspot groups have been studied using the positions of recurrent sunspot groups of 103 years published by Greenwich observatory. In order to avoid any limb effects, only positions close to the central meridian have been used. The data were divided into two parts: those belonging to the years around sunspot maxima and those belonging to the years around sunspot minima. Using several different criteria it was ascertained that sunspot groups show meridional motions and that their drift curves as a function of latitude are different around maxima and around minima. In addition, also the angular velocity, as a function of latitude, was found to be different around maxima and minima. (Auth.)

  20. Theoretical study of the relativistic molecular rotational g-tensor

    Energy Technology Data Exchange (ETDEWEB)

    Aucar, I. Agustín, E-mail: agustin.aucar@conicet.gov.ar; Gomez, Sergio S., E-mail: ssgomez@exa.unne.edu.ar [Institute for Modeling and Technological Innovation, IMIT (CONICET-UNNE) and Faculty of Exact and Natural Sciences, Northeastern University of Argentina, Avenida Libertad 5400, W3404AAS Corrientes (Argentina); Giribet, Claudia G.; Ruiz de Azúa, Martín C. [Physics Department, Faculty of Exact and Natural Sciences, University of Buenos Aires and IFIBA CONICET, Ciudad Universitaria, Pab. I, 1428 Buenos Aires (Argentina)

    2014-11-21

    An original formulation of the relativistic molecular rotational g-tensor valid for heavy atom containing compounds is presented. In such formulation, the relevant terms of a molecular Hamiltonian for non-relativistic nuclei and relativistic electrons in the laboratory system are considered. Terms linear and bilinear in the nuclear rotation angular momentum and an external uniform magnetic field are considered within first and second order (relativistic) perturbation theory to obtain the rotational g-tensor. Relativistic effects are further analyzed by carrying out the linear response within the elimination of the small component expansion. Quantitative results for model systems HX (X=F, Cl, Br, I), XF (X=Cl, Br, I), and YH{sup +} (Y=Ne, Ar, Kr, Xe, Rn) are obtained both at the RPA and density functional theory levels of approximation. Relativistic effects are shown to be small for this molecular property. The relation between the rotational g-tensor and susceptibility tensor which is valid in the non-relativistic theory does not hold within the relativistic framework, and differences between both molecular parameters are analyzed for the model systems under study. It is found that the non-relativistic relation remains valid within 2% even for the heavy HI, IF, and XeH{sup +} systems. Only for the sixth-row Rn atom a significant deviation of this relation is found.

  1. Theoretical study of the relativistic molecular rotational g-tensor

    International Nuclear Information System (INIS)

    Aucar, I. Agustín; Gomez, Sergio S.; Giribet, Claudia G.; Ruiz de Azúa, Martín C.

    2014-01-01

    An original formulation of the relativistic molecular rotational g-tensor valid for heavy atom containing compounds is presented. In such formulation, the relevant terms of a molecular Hamiltonian for non-relativistic nuclei and relativistic electrons in the laboratory system are considered. Terms linear and bilinear in the nuclear rotation angular momentum and an external uniform magnetic field are considered within first and second order (relativistic) perturbation theory to obtain the rotational g-tensor. Relativistic effects are further analyzed by carrying out the linear response within the elimination of the small component expansion. Quantitative results for model systems HX (X=F, Cl, Br, I), XF (X=Cl, Br, I), and YH + (Y=Ne, Ar, Kr, Xe, Rn) are obtained both at the RPA and density functional theory levels of approximation. Relativistic effects are shown to be small for this molecular property. The relation between the rotational g-tensor and susceptibility tensor which is valid in the non-relativistic theory does not hold within the relativistic framework, and differences between both molecular parameters are analyzed for the model systems under study. It is found that the non-relativistic relation remains valid within 2% even for the heavy HI, IF, and XeH + systems. Only for the sixth-row Rn atom a significant deviation of this relation is found

  2. Relationship between massive chronic rotator cuff tear pattern and loss of active shoulder range of motion.

    Science.gov (United States)

    Collin, Philippe; Matsumura, Noboru; Lädermann, Alexandre; Denard, Patrick J; Walch, Gilles

    2014-08-01

    Management of massive chronic rotator cuff tears remains controversial, with no clearly defined clinical presentation as yet. The purpose of the study was to evaluate the effect of tear size and location on active motion in patients with chronic and massive rotator cuff tears with severe muscle degeneration. One hundred patients with massive rotator cuff tears accompanied by muscle fatty infiltration beyond Goutallier stage 3 were prospectively included in this study. All patients were divided into 5 groups on the basis of tear pattern (supraspinatus, superior subscapularis, inferior subscapularis, infraspinatus, and teres minor). Active range of shoulder motion was assessed in each group and differences were analyzed. Active elevation was significantly decreased in patients with 3 tear patterns involved. Pseudoparalysis was found in 80% of the cases with supraspinatus and complete subscapularis tears and in 45% of the cases with tears involving the supraspinatus, infraspinatus, and superior subscapularis. Loss of active external rotation was related to tears involving the infraspinatus and teres minor; loss of active internal rotation was related to tears of the subscapularis. This study revealed that dysfunction of the entire subscapularis and supraspinatus or 3 rotator cuff muscles is a risk factor for pseudoparalysis. For function to be preserved in patients with massive chronic rotator cuff tears, it may be important to avoid fatty infiltration with anterior extension into the lower subscapularis or involvement of more than 2 rotator cuff muscles. Copyright © 2014 Journal of Shoulder and Elbow Surgery Board of Trustees. Published by Mosby, Inc. All rights reserved.

  3. Early Versus Delayed Motion After Rotator Cuff Repair: A Systematic Review of Overlapping Meta-analyses.

    Science.gov (United States)

    Houck, Darby A; Kraeutler, Matthew J; Schuette, Hayden B; McCarty, Eric C; Bravman, Jonathan T

    2017-10-01

    Previous meta-analyses have been conducted to compare outcomes of early versus delayed motion after rotator cuff repair. To conduct a systematic review of overlapping meta-analyses comparing early versus delayed motion rehabilitation protocols after rotator cuff repair to determine which meta-analyses provide the best available evidence. Systematic review. A systematic review was performed by searching PubMed and Cochrane Library databases. Search terms included "rotator cuff repair," "early passive motion," "immobilization," "rehabilitation protocol," and "meta-analysis." Results were reviewed to determine study eligibility. Patient outcomes and structural healing were extracted from these meta-analyses. Meta-analysis quality was assessed using the Oxman-Guyatt and Quality of Reporting of Meta-analyses (QUOROM) systems. The Jadad decision algorithm was then used to determine which meta-analyses provided the best level of evidence. Seven meta-analyses containing a total of 5896 patients met the eligibility criteria (1 Level I evidence, 4 Level II evidence, 2 Level III evidence). None of these meta-analyses found immobilization to be superior to early motion; however, most studies suggested that early motion would increase range of motion (ROM), thereby reducing time of recovery. Three of these studies suggested that tear size contributed to the choice of rehabilitation to ensure proper healing of the shoulder. A study by Chan et al in 2014 received the highest QUOROM and Oxman-Guyatt scores, and therefore this meta-analysis appeared to have the highest level of evidence. Additionally, a study by Riboh and Garrigues in 2014 was selected as the highest quality study in this systematic review according to the Jadad decision algorithm. The current, best available evidence suggests that early motion improves ROM after rotator cuff repair but increases the risk of rotator cuff retear. Lower quality meta-analyses indicate that tear size may provide a better strategy in

  4. Oscillatory-rotational processes in the Earth motion about the center of mass: Interpolation and forecast

    Science.gov (United States)

    Akulenko, L. D.; Klimov, D. M.; Markov, Yu. G.; Perepelkin, V. V.

    2012-11-01

    The celestial-mechanics approach (the spatial version of the problem for the Earth-Moon system in the field of gravity of the Sun) is used to construct a mathematical model of the Earth's rotational-oscillatory motions. The fundamental aspects of the processes of tidal inhomogeneity in the Earth rotation and the Earth's pole oscillations are studied. It is shown that the presence of the perturbing component of gravitational-tidal forces, which is orthogonal to the Moon's orbit plane, also allows one to distinguish short-period perturbations in the Moon's motion. The obtained model of rotational-oscillatory motions of the nonrigid Earth takes into account both the basic perturbations of large amplitudes and the more complicated small-scale properties of the motion due to the Moon short-period perturbations with combination frequencies. The astrometric data of the International Earth Rotation and Reference Systems Service (IERS) are used to perform numerical simulation (interpolation and forecast) of the Earth rotation parameters (ERP) on various time intervals.

  5. SOLAR MAGNETIZED TORNADOES: ROTATIONAL MOTION IN A TORNADO-LIKE PROMINENCE

    International Nuclear Information System (INIS)

    Su, Yang; Veronig, Astrid; Temmer, Manuela; Vanninathan, Kamalam; Gömöry, Peter; Wang, Tongjiang; Gan, Weiqun; Li, YouPing

    2014-01-01

    Su et al. proposed a new explanation for filament formation and eruption, where filament barbs are rotating magnetic structures driven by underlying vortices on the surface. Such structures have been noticed as tornado-like prominences when they appear above the limb. They may play a key role as the source of plasma and twist in filaments. However, no observations have successfully distinguished rotational motion of the magnetic structures in tornado-like prominences from other motions such as oscillation and counter-streaming plasma flows. Here we report evidence of rotational motions in a tornado-like prominence. The spectroscopic observations in two coronal lines were obtained from a specifically designed Hinode/EIS observing program. The data revealed the existence of both cold and million-degree-hot plasma in the prominence leg, supporting the so-called prominence-corona transition region. The opposite velocities at the two sides of the prominence and their persistent time evolution, together with the periodic motions evident in SDO/AIA dark structures, indicate a rotational motion of both cold and hot plasma with a speed of ∼5 km s –1

  6. Solar Magnetized Tornadoes: Rotational Motion in a Tornado-like Prominence

    Science.gov (United States)

    Su, Yang; Gömöry, Peter; Veronig, Astrid; Temmer, Manuela; Wang, Tongjiang; Vanninathan, Kamalam; Gan, Weiqun; Li, YouPing

    2014-04-01

    Su et al. proposed a new explanation for filament formation and eruption, where filament barbs are rotating magnetic structures driven by underlying vortices on the surface. Such structures have been noticed as tornado-like prominences when they appear above the limb. They may play a key role as the source of plasma and twist in filaments. However, no observations have successfully distinguished rotational motion of the magnetic structures in tornado-like prominences from other motions such as oscillation and counter-streaming plasma flows. Here we report evidence of rotational motions in a tornado-like prominence. The spectroscopic observations in two coronal lines were obtained from a specifically designed Hinode/EIS observing program. The data revealed the existence of both cold and million-degree-hot plasma in the prominence leg, supporting the so-called prominence-corona transition region. The opposite velocities at the two sides of the prominence and their persistent time evolution, together with the periodic motions evident in SDO/AIA dark structures, indicate a rotational motion of both cold and hot plasma with a speed of ~5 km s-1.

  7. SOLAR MAGNETIZED TORNADOES: ROTATIONAL MOTION IN A TORNADO-LIKE PROMINENCE

    Energy Technology Data Exchange (ETDEWEB)

    Su, Yang; Veronig, Astrid; Temmer, Manuela; Vanninathan, Kamalam [IGAM-Kanzelhöhe Observatory, Institute of Physics, University of Graz, Universitätsplatz 5, A-8010 Graz (Austria); Gömöry, Peter [Astronomical Institute of the Slovak Academy of Sciences, SK-05960 Tatranská Lomnica (Slovakia); Wang, Tongjiang [Department of Physics, the Catholic University of America, Washington, DC 20064 (United States); Gan, Weiqun; Li, YouPing, E-mail: yang.su@uni-graz.at [Key Laboratory of Dark Matter and Space Astronomy, Purple Mountain Observatory, Chinese Academy of Sciences, Nanjing 210008 (China)

    2014-04-10

    Su et al. proposed a new explanation for filament formation and eruption, where filament barbs are rotating magnetic structures driven by underlying vortices on the surface. Such structures have been noticed as tornado-like prominences when they appear above the limb. They may play a key role as the source of plasma and twist in filaments. However, no observations have successfully distinguished rotational motion of the magnetic structures in tornado-like prominences from other motions such as oscillation and counter-streaming plasma flows. Here we report evidence of rotational motions in a tornado-like prominence. The spectroscopic observations in two coronal lines were obtained from a specifically designed Hinode/EIS observing program. The data revealed the existence of both cold and million-degree-hot plasma in the prominence leg, supporting the so-called prominence-corona transition region. The opposite velocities at the two sides of the prominence and their persistent time evolution, together with the periodic motions evident in SDO/AIA dark structures, indicate a rotational motion of both cold and hot plasma with a speed of ∼5 km s{sup –1}.

  8. Rotational laser cooling of vibrationally and translationally cold molecular ions

    DEFF Research Database (Denmark)

    Staanum, Peter; Højbjerre, Klaus; Skyt, Peter Sandegaard

    2010-01-01

    Stationary molecules in well-defined internal states are of broad interest for physics and chemistry. In physics, this includes metrology 1, 2, 3 , quantum computing 4, 5 and many-body quantum mechanics 6, 7 , whereas in chemistry, state-prepared molecular targets are of interest for uni......-molecular reactions with coherent light fields 8, 9 , for quantum-state-selected bi-molecular reactions 10, 11, 12 and for astrochemistry 12 . Here, we demonstrate rotational ground-state cooling of vibrationally and translationally cold MgH+ ions, using a laser-cooling scheme based on excitation of a single...

  9. Equations of motion for free-flight systems of rotating-translating bodies

    International Nuclear Information System (INIS)

    Hodapp, A.E. Jr.

    1976-09-01

    General vector differential equations of motion are developed for a system of rotating-translating, unbalanced, constant mass bodies. Complete flexibility is provided in placement of the reference coordinates within the system of bodies and in placement of body fixed axes within each body. Example cases are presented to demonstrate the ease in reduction of these equations to the equations of motion for systems of interest

  10. The effect of postoperative passive motion on rotator cuff healing in a rat model.

    Science.gov (United States)

    Peltz, Cathryn D; Dourte, Leann M; Kuntz, Andrew F; Sarver, Joseph J; Kim, Soung-Yon; Williams, Gerald R; Soslowsky, Louis J

    2009-10-01

    Surgical repairs of torn rotator cuff tendons frequently fail. Immobilization has been shown to improve tissue mechanical properties in an animal model of rotator cuff repair, and passive motion has been shown to improve joint mechanics in animal models of flexor tendon repair. Our objective was to determine if daily passive motion would improve joint mechanics in comparison with continuous immobilization in a rat rotator cuff repair model. We hypothesized that daily passive motion would result in improved passive shoulder joint mechanics in comparison with continuous immobilization initially and that there would be no differences in passive joint mechanics or insertion site mechanical properties after four weeks of remobilization. A supraspinatus injury was created and was surgically repaired in sixty-five Sprague-Dawley rats. Rats were separated into three postoperative groups (continuous immobilization, passive motion protocol 1, and passive motion protocol 2) for two weeks before all underwent a remobilization protocol for four weeks. Serial measurements of passive shoulder mechanics (internal and external range of motion and joint stiffness) were made before surgery and at two and six weeks after surgery. After the animals were killed, collagen organization and mechanical properties of the tendon-to-bone insertion site were determined. Total range of motion for both passive motion groups (49% and 45% of the pre-injury values) was less than that for the continuous immobilization group (59% of the pre-injury value) at two weeks and remained significantly less following four weeks of remobilization exercise. Joint stiffness at two weeks was increased for both passive motion groups in comparison with the continuous immobilization group. At both two and six weeks after repair, internal range of motion was significantly decreased whereas external range of motion was not. There were no differences between the groups in terms of collagen organization or mechanical

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

    Science.gov (United States)

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

    2018-01-01

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

  12. Motion of a Rigid Body Supported at One Point by a Rotating Arm

    Directory of Open Access Journals (Sweden)

    Jeffrey D. Stoen

    1993-01-01

    Full Text Available This article details a scheme for evaluating the stability of motions of a system consisting of a rigid body connected at one point to a rotating arm. The nonlinear equations of motion for the system are formulated, and a method for finding exact solutions representing motions that resemble a state of rest is presented. The equations are then linearized and roots of the eigensystem are classified and used to construct stability diagrams that facilitate the assessment of effects of varying the body's mass properties and system geometry, changing the position of the attachment joint, and adding energy dissipation in the joint.

  13. Effect of octupole interaction on the rotational motion of rotors in a solid Kr-CD4 solution

    International Nuclear Information System (INIS)

    Dudkin, V V; Bagatskii, M I; Mashchenko, D A

    2007-01-01

    The heat capacity of solid (CD 4 ) n Kr 1-n solutions with CD 4 concentrations n = 0.09, 0.17, 0.25, 0.35 and solutions with n = 0.25 doped with 0.0005, 0.0021 and 0.0123 of O 2 impurity has been investigated at T 0.6-30 K. It is found that the molecular field responsible for a qualitative change in the rotational motion of the rotators increases sharply as the number of nearest neighbours increases from one to three. Below 1.6 K the temperature dependence of the heat capacities of the rotational subsystems of the solutions can be described by a sum of the contributions made by molecules finding themselves in effective weak, moderate and strong molecular fields. The average concentration and the effective energy differences between the ground and the first excited energy levels of the CD 4 molecules in the above mentioned fields have been estimated. It is shown that the considerable changes in the experimental heat capacities of the rotational subsystem normalized to a mole of rotors are mostly due to the changes in the relative concentrations x(n) of the rotors in these molecular fields. Above T = 0.6 K the nuclear-spin A, T and E species of the molecules reach equilibrium distribution within one measurement of the heat capacity. The O 2 impurity is found to produce great influence on the heat capacity of the rotational subsystem in the solution with n = 0.25 and the equilibrium composition of the nuclear-spin species of the molecules

  14. Effects of asymptomatic rotator cuff pathology on in vivo shoulder motion and clinical outcomes.

    Science.gov (United States)

    Baumer, Timothy G; Dischler, Jack; Mende, Veronica; Zauel, Roger; van Holsbeeck, Marnix; Siegal, Daniel S; Divine, George; Moutzouros, Vasilios; Bey, Michael J

    2017-06-01

    The incidence of asymptomatic rotator cuff tears has been reported to range from 15% to 39%, but the influence of asymptomatic rotator cuff pathology on shoulder function is not well understood. This study assessed the effects of asymptomatic rotator cuff pathology on shoulder kinematics, strength, and patient-reported outcomes. A clinical ultrasound examination was performed in 46 asymptomatic volunteers (age: 60.3 ± 7.5 years) with normal shoulder function to document the condition of their rotator cuff. The ultrasound imaging identified the participants as healthy (n = 14) or pathologic (n = 32). Shoulder motion was measured with a biplane x-ray imaging system, strength was assessed with a Biodex (Biodex Medical Systems, Inc., Shirley, NY, USA), and patient-reported outcomes were assessed using the Western Ontario Rotator Cuff Index and visual analog scale pain scores. Compared with healthy volunteers, those with rotator cuff pathology had significantly less abduction (P = .050) and elevation (P = .041) strength, their humerus was positioned more inferiorly on the glenoid (P = .018), and the glenohumeral contact path length was longer (P = .007). No significant differences were detected in the Western Ontario Rotator Cuff Index, visual analog scale, range of motion, or acromiohumeral distance. The differences observed between the healthy volunteers and those with asymptomatic rotator cuff pathology lend insight into the changes in joint mechanics, shoulder strength, and conventional clinical outcomes associated with the early stages of rotator cuff pathology. Furthermore, these findings suggest a plausible mechanical progression of kinematic and strength changes associated with the development of rotator cuff pathology. Copyright © 2016 Journal of Shoulder and Elbow Surgery Board of Trustees. Published by Elsevier Inc. All rights reserved.

  15. Comment on "The motion of an arbitrarily rotating spherical projectile and its application to ball games"

    DEFF Research Database (Denmark)

    Jensen, Jens Højgaard

    2014-01-01

    In a recent paper (Robinson G and Robinson I 2013 Phys. Scr. 88 018101) the authors developed the differential equations which govern the motion of a spherical projectile rotating about an arbitrary axis in the presence of an arbitrary wind, assuming that both the drag force and the lift force...

  16. Calculations of optical rotation: Influence of molecular structure

    Directory of Open Access Journals (Sweden)

    Yu Jia

    2012-01-01

    Full Text Available Ab initio Hartree-Fock (HF method and Density Functional Theory (DFT were used to calculate the optical rotation of 26 chiral compounds. The effects of theory and basis sets used for calculation, solvents influence on the geometry and values of calculated optical rotation were all discussed. The polarizable continuum model, included in the calculation, did not improve the accuracy effectively, but it was superior to γs. Optical rotation of five or sixmembered of cyclic compound has been calculated and 17 pyrrolidine or piperidine derivatives which were calculated by HF and DFT methods gave acceptable predictions. The nitrogen atom affects the calculation results dramatically, and it is necessary in the molecular structure in order to get an accurate computation result. Namely, when the nitrogen atom was substituted by oxygen atom in the ring, the calculation result deteriorated.

  17. Integration of Visual and Vestibular Information Used to Discriminate Rotational Self-Motion

    Directory of Open Access Journals (Sweden)

    Florian Soyka

    2011-10-01

    Full Text Available Do humans integrate visual and vestibular information in a statistically optimal fashion when discriminating rotational self-motion stimuli? Recent studies are inconclusive as to whether such integration occurs when discriminating heading direction. In the present study eight participants were consecutively rotated twice (2s sinusoidal acceleration on a chair about an earth-vertical axis in vestibular-only, visual-only and visual-vestibular trials. The visual stimulus was a video of a moving stripe pattern, synchronized with the inertial motion. Peak acceleration of the reference stimulus was varied and participants reported which rotation was perceived as faster. Just-noticeable differences (JND were estimated by fitting psychometric functions. The visual-vestibular JND measurements are too high compared to the predictions based on the unimodal JND estimates and there is no JND reduction between visual-vestibular and visual-alone estimates. These findings may be explained by visual capture. Alternatively, the visual precision may not be equal between visual-vestibular and visual-alone conditions, since it has been shown that visual motion sensitivity is reduced during inertial self-motion. Therefore, measuring visual-alone JNDs with an underlying uncorrelated inertial motion might yield higher visual-alone JNDs compared to the stationary measurement. Theoretical calculations show that higher visual-alone JNDs would result in predictions consistent with the JND measurements for the visual-vestibular condition.

  18. Event-based motion correction for PET transmission measurements with a rotating point source

    International Nuclear Information System (INIS)

    Zhou, Victor W; Kyme, Andre Z; Meikle, Steven R; Fulton, Roger

    2011-01-01

    Accurate attenuation correction is important for quantitative positron emission tomography (PET) studies. When performing transmission measurements using an external rotating radioactive source, object motion during the transmission scan can distort the attenuation correction factors computed as the ratio of the blank to transmission counts, and cause errors and artefacts in reconstructed PET images. In this paper we report a compensation method for rigid body motion during PET transmission measurements, in which list mode transmission data are motion corrected event-by-event, based on known motion, to ensure that all events which traverse the same path through the object are recorded on a common line of response (LOR). As a result, the motion-corrected transmission LOR may record a combination of events originally detected on different LORs. To ensure that the corresponding blank LOR records events from the same combination of contributing LORs, the list mode blank data are spatially transformed event-by-event based on the same motion information. The number of counts recorded on the resulting blank LOR is then equivalent to the number of counts that would have been recorded on the corresponding motion-corrected transmission LOR in the absence of any attenuating object. The proposed method has been verified in phantom studies with both stepwise movements and continuous motion. We found that attenuation maps derived from motion-corrected transmission and blank data agree well with those of the stationary phantom and are significantly better than uncorrected attenuation data.

  19. Nonlinear model of a rotating hub-beams structure: Equations of motion

    Science.gov (United States)

    Warminski, Jerzy

    2018-01-01

    Dynamics of a rotating structure composed of a rigid hub and flexible beams is presented in the paper. A nonlinear model of a beam takes into account bending, extension and nonlinear curvature. The influence of geometric nonlinearity and nonconstant angular velocity on dynamics of the rotating structure is presented. The exact equations of motion and associated boundary conditions are derived on the basis of the Hamilton's principle. The simplification of the exact nonlinear mathematical model is proposed taking into account the second order approximation. The reduced partial differential equations of motion together with associated boundary conditions can be used to study natural or forced vibrations of a rotating structure considering constant or nonconstant angular speed of a rigid hub and an arbitrary number of flexible blades.

  20. Rotational Laser Cooling of Vibrationally and Translationally Cold Molecular Ions

    DEFF Research Database (Denmark)

    Drewsen, Michael

    2011-01-01

    an excellent alternative to atomic qubits in the realization of a practical ion trap based quantum computer due to favourable internal state decoherence rates. In chemistry, state prepared molecular targets are an ideal starting point for uni-molecular reactions, including coherent control...... of photofragmentation through the application of various laser sources [5,6]. In cold bi-molecular reactions, where the effect of even tiny potential barriers becomes significant, experiments with state prepared molecules can yield important information on the details of the potential curves of the molecular complexes...... by sympathetic cooling with Doppler laser cooled Mg+ ions. Giving the time for the molecules to equilibrate internally to the room temperature blackbody radiation, the vibrational degree of freedom will freeze out, leaving only the rotational degree of freedom to be cooled. We report here on the implementation...

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

    Science.gov (United States)

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

    2016-06-01

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

  2. Shoulder-Rotator Strength, Range of Motion, and Acromiohumeral Distance in Asymptomatic Adolescent Volleyball Attackers.

    Science.gov (United States)

    Harput, Gulcan; Guney, Hande; Toprak, Ugur; Kaya, Tunca; Colakoglu, Fatma Filiz; Baltaci, Gul

    2016-09-01

    Sport-specific adaptations at the glenohumeral joint could occur in adolescent athletes because they start participating in high-performance sports in early childhood. To investigate shoulder-rotator strength, internal-rotation (IR) and external-rotation (ER) range of motion (ROM), and acromiohumeral distance (AHD) in asymptomatic adolescent volleyball attackers to determine if they have risk factors for injury. Cross-sectional study. University laboratory. Thirty-nine adolescent high school-aged volleyball attackers (22 boys, 17 girls; age = 16.0 ± 1.4 years, height = 179.2 ± 9.0 cm, mass = 67.1 ± 10.9 kg, body mass index = 20.7 ± 2.6 kg/m 2 ). Shoulder IR and ER ROM, total-rotation ROM, glenohumeral IR deficit, AHD, and concentric and eccentric strength of the shoulder internal and external rotators were tested bilaterally. External-rotation ROM was greater (t 38 = 4.92, P 18°). We observed greater concentric internal-rotator (t 38 = 2.89, P = .006) and eccentric external-rotator (t 38 = 2.65, P = .01) strength in the dominant than in the nondominant shoulder. The AHD was less in the dominant shoulder (t 38 = -3.60, P volleyball attackers demonstrated decreased IR ROM, total ROM, and AHD and increased ER ROM in their dominant shoulder. Therefore, routine screening of adolescent athletes and designing training programs for hazardous adaptive changes could be important in preventing shoulder injuries.

  3. Redox control of molecular motion in switchable artificial nanoscale devices.

    Science.gov (United States)

    Credi, Alberto; Semeraro, Monica; Silvi, Serena; Venturi, Margherita

    2011-03-15

    The design, synthesis, and operation of molecular-scale systems that exhibit controllable motions of their component parts is a topic of great interest in nanoscience and a fascinating challenge of nanotechnology. The development of this kind of species constitutes the premise to the construction of molecular machines and motors, which in a not-too-distant future could find applications in fields such as materials science, information technology, energy conversion, diagnostics, and medicine. In the past 25 years the development of supramolecular chemistry has enabled the construction of an interesting variety of artificial molecular machines. These devices operate via electronic and molecular rearrangements and, like the macroscopic counterparts, they need energy to work as well as signals to communicate with the operator. Here we outline the design principles at the basis of redox switching of molecular motion in artificial nanodevices. Redox processes, chemically, electrically, or photochemically induced, can indeed supply the energy to bring about molecular motions. Moreover, in the case of electrically and photochemically induced processes, electrochemical and photochemical techniques can be used to read the state of the system, and thus to control and monitor the operation of the device. Some selected examples are also reported to describe the most representative achievements in this research area.

  4. Rotational dynamics in supercooled water from nuclear spin relaxation and molecular simulations.

    Science.gov (United States)

    Qvist, Johan; Mattea, Carlos; Sunde, Erik P; Halle, Bertil

    2012-05-28

    Structural dynamics in liquid water slow down dramatically in the supercooled regime. To shed further light on the origin of this super-Arrhenius temperature dependence, we report high-precision (17)O and (2)H NMR relaxation data for H(2)O and D(2)O, respectively, down to 37 K below the equilibrium freezing point. With the aid of molecular dynamics (MD) simulations, we provide a detailed analysis of the rotational motions probed by the NMR experiments. The NMR-derived rotational correlation time τ(R) is the integral of a time correlation function (TCF) that, after a subpicosecond librational decay, can be described as a sum of two exponentials. Using a coarse-graining algorithm to map the MD trajectory on a continuous-time random walk (CTRW) in angular space, we show that the slowest TCF component can be attributed to large-angle molecular jumps. The mean jump angle is ∼48° at all temperatures and the waiting time distribution is non-exponential, implying dynamical heterogeneity. We have previously used an analogous CTRW model to analyze quasielastic neutron scattering data from supercooled water. Although the translational and rotational waiting times are of similar magnitude, most translational jumps are not synchronized with a rotational jump of the same molecule. The rotational waiting time has a stronger temperature dependence than the translation one, consistent with the strong increase of the experimentally derived product τ(R) D(T) at low temperatures. The present CTRW jump model is related to, but differs in essential ways from the extended jump model proposed by Laage and co-workers. Our analysis traces the super-Arrhenius temperature dependence of τ(R) to the rotational waiting time. We present arguments against interpreting this temperature dependence in terms of mode-coupling theory or in terms of mixture models of water structure.

  5. Chemically Dissected Rotation Curves of the Galactic Bulge from Main-sequence Proper Motions

    Science.gov (United States)

    Clarkson, William I.; Calamida, Annalisa; Sahu, Kailash C.; Brown, Thomas M.; Gennaro, Mario; Avila, Roberto J.; Valenti, Jeff; Debattista, Victor P.; Rich, R. Michael; Minniti, Dante; Zoccali, Manuela; Aufdemberge, Emily R.

    2018-05-01

    We report results from an exploratory study implementing a new probe of Galactic evolution using archival Hubble Space Telescope imaging observations. Precise proper motions are combined with photometric relative metallicity and temperature indices, to produce the proper-motion rotation curves of the Galactic bulge separately for metal-poor and metal-rich main-sequence samples. This provides a “pencil-beam” complement to large-scale wide-field surveys, which to date have focused on the more traditional bright giant branch tracers. We find strong evidence that the Galactic bulge rotation curves drawn from “metal-rich” and “metal-poor” samples are indeed discrepant. The “metal-rich” sample shows greater rotation amplitude and a steeper gradient against line-of-sight distance, as well as possibly a stronger central concentration along the line of sight. This may represent a new detection of differing orbital anisotropy between metal-rich and metal-poor bulge objects. We also investigate selection effects that would be implied for the longitudinal proper-motion cut often used to isolate a “pure-bulge” sample. Extensive investigation of synthetic stellar populations suggests that instrumental and observational artifacts are unlikely to account for the observed rotation curve differences. Thus, proper-motion-based rotation curves can be used to probe chemodynamical correlations for main-sequence tracer stars, which are orders of magnitude more numerous in the Galactic bulge than the bright giant branch tracers. We discuss briefly the prospect of using this new tool to constrain detailed models of Galactic formation and evolution. Based on observations made with the NASA/ESA Hubble Space Telescope and obtained from the data archive at the Space Telescope Science Institute. STScI is operated by the Association of Universities for Research in Astronomy, Inc., under NASA contract NAS 5-26555.

  6. Visualizing functional motions of membrane transporters with molecular dynamics simulations.

    Science.gov (United States)

    Shaikh, Saher A; Li, Jing; Enkavi, Giray; Wen, Po-Chao; Huang, Zhijian; Tajkhorshid, Emad

    2013-01-29

    Computational modeling and molecular simulation techniques have become an integral part of modern molecular research. Various areas of molecular sciences continue to benefit from, indeed rely on, the unparalleled spatial and temporal resolutions offered by these technologies, to provide a more complete picture of the molecular problems at hand. Because of the continuous development of more efficient algorithms harvesting ever-expanding computational resources, and the emergence of more advanced and novel theories and methodologies, the scope of computational studies has expanded significantly over the past decade, now including much larger molecular systems and far more complex molecular phenomena. Among the various computer modeling techniques, the application of molecular dynamics (MD) simulation and related techniques has particularly drawn attention in biomolecular research, because of the ability of the method to describe the dynamical nature of the molecular systems and thereby to provide a more realistic representation, which is often needed for understanding fundamental molecular properties. The method has proven to be remarkably successful in capturing molecular events and structural transitions highly relevant to the function and/or physicochemical properties of biomolecular systems. Herein, after a brief introduction to the method of MD, we use a number of membrane transport proteins studied in our laboratory as examples to showcase the scope and applicability of the method and its power in characterizing molecular motions of various magnitudes and time scales that are involved in the function of this important class of membrane proteins.

  7. The effect of a rotator cuff tear and its size on three-dimensional shoulder motion.

    Science.gov (United States)

    Kolk, Arjen; Henseler, Jan Ferdinand; de Witte, Pieter Bas; van Zwet, Erik W; van der Zwaal, Peer; Visser, Cornelis P J; Nagels, Jochem; Nelissen, Rob G H H; de Groot, Jurriaan H

    2017-06-01

    Rotator cuff-disease is associated with changes in kinematics, but the effect of a rotator cuff-tear and its size on shoulder kinematics is still unknown in-vivo. In this cross-sectional study, glenohumeral and scapulothoracic kinematics of the affected shoulder were evaluated using electromagnetic motion analysis in 109 patients with 1) subacromial pain syndrome (n=34), 2) an isolated supraspinatus tear (n=21), and 3) a massive rotator cuff tear involving the supraspinatus and infraspinatus (n=54). Mixed models were applied for the comparisons of shoulder kinematics between the three groups during abduction and forward flexion. In the massive rotator cuff-tear group, we found reduced glenohumeral elevation compared to the subacromial pain syndrome (16°, 95% CI [10.5, 21.2], protator cuff tears coincides with an increase in scapulothoracic lateral rotation compared to subacromial pain syndrome (11°, 95% CI [6.5, 15.2], protator cuff-tear group had substantially less glenohumeral elevation and more scapulothoracic lateral rotation compared to the other groups. These observations suggest that the infraspinatus is essential to preserve glenohumeral elevation in the presence of a supraspinatus tear. Shoulder kinematics are associated with rotator cuff-tear size and may have diagnostic potential. Copyright © 2017 Elsevier Ltd. All rights reserved.

  8. Effects of solar radiation pressure torque on the rotational motion of an artificial satellite

    Science.gov (United States)

    Zanardi, Maria Cecilia F. P. S.; Vilhenademoraes, Rodolpho

    1992-01-01

    The motion of an artificial satellite about its center of mass is studied considering torques due to the gravity gradient and direct solar radiation pressure. A model for direct solar radiation torque is derived for a circular cylindrical satellite. An analytical solution is obtained by the method of variation of the parameters. This solution shows that the angular variables have secular variation but that the modulus of the rotational angular momentum, the projection of rotational angular momentum on the z axis of the moment of inertia and inertial axis z, suffer only periodic variations. Considering a hypothetical artificial satellite, a numerical application is demonstrated.

  9. Beyond RPA in nuclear rotation and wobbling motion at high spin

    International Nuclear Information System (INIS)

    Kaneko, Kazunari

    1991-01-01

    A quantum mechanical method of the nuclear rotation and the wobbling motion at high spin beyond the small-oscillation approximation is represented within the framework of time-dependent mean-field theory with some constraints. The constraints which determine the choice of the rotating reference frame are considered in the spin-orientation frame and the principal-axis frame. The quantization under such constraints is performed by making use of the Dirac bracket. Then the commutation relations of the angular momentum are derived. (orig.)

  10. Rotational motion of an artificial satellite perturbed by solar radiation pressure

    International Nuclear Information System (INIS)

    Moraes, R.V. de; Zanardi, M.C.

    1988-01-01

    The motion of a satellite about its center of mass is studied using a semi-analytical method. Torques produced by conservative and non conservative forces are considered. An analytical model is proposed for solar radiation torques. Andoyer variables are used to describe the rotational motion. Analytical equations are used to transform osculating to a mean set of differential equations. Since the mean equations are more slowly varying, a numerical integration using large step size can be performed to obtain the mean state at a later time. (author) [pt

  11. CHAOTIC MOTION OF CHARGED PARTICLES IN AN ELECTROMAGNETIC FIELD SURROUNDING A ROTATING BLACK HOLE

    International Nuclear Information System (INIS)

    Takahashi, Masaaki; Koyama, Hiroko

    2009-01-01

    The observational data from some black hole candidates suggest the importance of electromagnetic fields in the vicinity of a black hole. Highly magnetized disk accretion may play an importance rule, and large-scale magnetic field may be formed above the disk surface. Then, we expect that the nature of the black hole spacetime would be revealed by magnetic phenomena near the black hole. We will start investigating the motion of a charged test particle which depends on the initial parameter setting in the black hole dipole magnetic field, which is a test field on the Kerr spacetime. Particularly, we study the spin effects of a rotating black hole on the motion of the charged test particle trapped in magnetic field lines. We make detailed analysis for the particle's trajectories by using the Poincare map method, and show the chaotic properties that depend on the black hole spin. We find that the dragging effects of the spacetime by a rotating black hole weaken the chaotic properties and generate regular trajectories for some sets of initial parameters, while the chaotic properties dominate on the trajectories for slowly rotating black hole cases. The dragging effects can generate the fourth adiabatic invariant on the particle motion approximately.

  12. Three-dimensional organization of vestibular related eye movements to rotational motion in pigeons

    Science.gov (United States)

    Dickman, J. D.; Beyer, M.; Hess, B. J.

    2000-01-01

    During rotational motions, compensatory eye movement adjustments must continually occur in order to maintain objects of visual interest as stable images on the retina. In the present study, the three-dimensional organization of the vestibulo-ocular reflex in pigeons was quantitatively examined. Rotations about different head axes produced horizontal, vertical, and torsional eye movements, whose component magnitude was dependent upon the cosine of the stimulus axis relative to the animal's visual axis. Thus, the three-dimensional organization of the VOR in pigeons appears to be compensatory for any direction of head rotation. Frequency responses of the horizontal, vertical, and torsional slow phase components exhibited high pass filter properties with dominant time constants of approximately 3 s.

  13. Relative Attitude Estimation for a Uniform Motion and Slowly Rotating Noncooperative Spacecraft

    Directory of Open Access Journals (Sweden)

    Liu Zhang

    2017-01-01

    Full Text Available This paper presents a novel relative attitude estimation approach for a uniform motion and slowly rotating noncooperative spacecraft. It is assumed that the uniform motion and slowly rotating noncooperative chief spacecraft is in failure or out of control and there is no a priori rotation rate information. We utilize a very fast binary descriptor based on binary robust independent elementary features (BRIEF to obtain the features of the target, which are rotational invariance and resistance to noise. And then, we propose a novel combination of single candidate random sample consensus (RANSAC with extended Kalman filter (EKF that makes use of the available prior probabilistic information from the EKF in the RANSAC model hypothesis stage. The advantage of this combination obviously reduces the sample size to only one, which results in large computational savings without the loss of accuracy. Experimental results from real image sequence of a real model target show that the relative angular error is about 3.5% and the mean angular velocity error is about 0.1 deg/s.

  14. Rotational Laser Cooling of Vibrationally and Translationally Cold Molecular Ions

    DEFF Research Database (Denmark)

    Drewsen, Michael

    2011-01-01

    [7,8,9]. Furthermore, in order to learn more about the chemistry in interstellar clouds, astrochemists can benefit greatly from direct measurements on cold reactions in laboratories [9]. Working with MgH+ molecular ions in a linear Paul trap, we routinely cool their translational degree of freedom...... by sympathetic cooling with Doppler laser cooled Mg+ ions. Giving the time for the molecules to equilibrate internally to the room temperature blackbody radiation, the vibrational degree of freedom will freeze out, leaving only the rotational degree of freedom to be cooled. We report here on the implementation...... results imply that, through this technique, cold molecular-ion experiments can now be carried out at cryogenic temperatures in room-temperature set-ups. References [1] Koelemeij, J. C. J., Roth, B., Wicht, A., Ernsting, I. and Schiller, S., Phys. Rev. Lett. 98, 173002 (2007). [2] Hudson, J. J., Sauer, B...

  15. Double rotation NMR studies of zeolites and aluminophosphate molecular sieves

    Energy Technology Data Exchange (ETDEWEB)

    Jelinek, Raz [Univ. of California, Berkeley, CA (United States)

    1993-07-01

    Goal is to study the organization and structures of guest atoms and molecules and their reactions on internal surfaces within pores of zeolites and aluminophosphate molecular sieves. 27Al and 23Na double rotation NMR (DOR) is used since it removes the anisotropic broadening in NMR spectra of quadrupolar nuclei, thus increasing resolution. This work concentrates on probing aluminum framework atoms in aluminophosphate molecular sieves and sodium extra framework cations in porous aluminosilicates. In aluminophosphates, ordering and electronic environments of the framework 27Al nuclei are modified upon adsorption of water molecules within the channels; a relation is sought between the sieve channel topology and the organization of adsorbed water, as well as the interaction between the Al nuclei and the water molecules. Extra framework Na+ cations are directly involved in adsorption processes and reactions in zeolite cavities.

  16. Collective circular motion in synchronized and balanced formations with second-order rotational dynamics

    Science.gov (United States)

    Jain, Anoop; Ghose, Debasish

    2018-01-01

    This paper considers collective circular motion of multi-agent systems in which all the agents are required to traverse different circles or a common circle at a prescribed angular velocity. It is required to achieve these collective motions with the heading angles of the agents synchronized or balanced. In synchronization, the agents and their centroid have a common velocity direction, while in balancing, the movement of agents causes the location of the centroid to become stationary. The agents are initially considered to move at unit speed around individual circles at different angular velocities. It is assumed that the agents are subjected to limited communication constraints, and exchange relative information according to a time-invariant undirected graph. We present suitable feedback control laws for each of these motion coordination tasks by considering a second-order rotational dynamics of the agent. Simulations are given to illustrate the theoretical findings.

  17. Plastic dislocation motion via nonequilibrium molecular and continuum dynamics

    International Nuclear Information System (INIS)

    Hoover, W.G.; Ladd, A.J.C.; Hoover, N.E.

    1980-01-01

    The classical two-dimensional close-packed triangular lattice, with nearest-neighbor spring forces, is a convenient standard material for the investigation of dislocation motion and plastic flow. Two kinds of calculations, based on this standard material, are described here: (1) Molecular Dynamics simulations, incorporating adiabatic strains described with the help of Doll's Tensor, and (2) Continuum Dynamics simulations, incorporating periodic boundaries and dislocation interaction through stress-field superposition

  18. Rapid sampling of molecular motions with prior information constraints.

    Science.gov (United States)

    Raveh, Barak; Enosh, Angela; Schueler-Furman, Ora; Halperin, Dan

    2009-02-01

    Proteins are active, flexible machines that perform a range of different functions. Innovative experimental approaches may now provide limited partial information about conformational changes along motion pathways of proteins. There is therefore a need for computational approaches that can efficiently incorporate prior information into motion prediction schemes. In this paper, we present PathRover, a general setup designed for the integration of prior information into the motion planning algorithm of rapidly exploring random trees (RRT). Each suggested motion pathway comprises a sequence of low-energy clash-free conformations that satisfy an arbitrary number of prior information constraints. These constraints can be derived from experimental data or from expert intuition about the motion. The incorporation of prior information is very straightforward and significantly narrows down the vast search in the typically high-dimensional conformational space, leading to dramatic reduction in running time. To allow the use of state-of-the-art energy functions and conformational sampling, we have integrated this framework into Rosetta, an accurate protocol for diverse types of structural modeling. The suggested framework can serve as an effective complementary tool for molecular dynamics, Normal Mode Analysis, and other prevalent techniques for predicting motion in proteins. We applied our framework to three different model systems. We show that a limited set of experimentally motivated constraints may effectively bias the simulations toward diverse predicates in an outright fashion, from distance constraints to enforcement of loop closure. In particular, our analysis sheds light on mechanisms of protein domain swapping and on the role of different residues in the motion.

  19. Rapid sampling of molecular motions with prior information constraints.

    Directory of Open Access Journals (Sweden)

    Barak Raveh

    2009-02-01

    Full Text Available Proteins are active, flexible machines that perform a range of different functions. Innovative experimental approaches may now provide limited partial information about conformational changes along motion pathways of proteins. There is therefore a need for computational approaches that can efficiently incorporate prior information into motion prediction schemes. In this paper, we present PathRover, a general setup designed for the integration of prior information into the motion planning algorithm of rapidly exploring random trees (RRT. Each suggested motion pathway comprises a sequence of low-energy clash-free conformations that satisfy an arbitrary number of prior information constraints. These constraints can be derived from experimental data or from expert intuition about the motion. The incorporation of prior information is very straightforward and significantly narrows down the vast search in the typically high-dimensional conformational space, leading to dramatic reduction in running time. To allow the use of state-of-the-art energy functions and conformational sampling, we have integrated this framework into Rosetta, an accurate protocol for diverse types of structural modeling. The suggested framework can serve as an effective complementary tool for molecular dynamics, Normal Mode Analysis, and other prevalent techniques for predicting motion in proteins. We applied our framework to three different model systems. We show that a limited set of experimentally motivated constraints may effectively bias the simulations toward diverse predicates in an outright fashion, from distance constraints to enforcement of loop closure. In particular, our analysis sheds light on mechanisms of protein domain swapping and on the role of different residues in the motion.

  20. Historical Variations in Inner Core Rotation and Polar Motion at Decade Timescales

    Science.gov (United States)

    Dumberry, M.

    2005-12-01

    Exchanges of angular momentum between the mantle, the fluid core and the solid inner core result in changes in the Earth's rotation. Torques in the axial direction produce changes in amplitude, or changes in length of day, while torques in the equatorial direction lead to changes in orientation of the rotation vector with respect to the mantle, or polar motion. In this work, we explore the possibility that a combination of electromagnetic and gravitational torques on the inner core can reproduce the observed decadal variations in polar motion known as the Markowitz wobble. Torsional oscillations, which involve azimuthal motions in the fluid core with typical periods of decades, entrain the inner core by electromagnetic traction. When the inner core is axially rotated, its surfaces of constant density are no longer aligned with the gravitational potential from mantle density heterogeneities, and this results in a gravitational torque between the two. The axial component of this torque has been previously described and is believed to be partly responsible for decadal changes in length of day. In this work, we show that it has also an equatorial component, which produces a tilt of the inner core and results in polar motion. The polar motion produced by this mechanism depends on the density structure in the mantle, the rheology of the inner core, and the time-history of the angle of axial misalignment between the inner core and the mantle. We reconstruct the latter using a model of torsional oscillations derived from geomagnetic secular variation. From this time-history, and by using published models of mantle density structure, we show that we can reproduce the salient characteristics of the Markowitz wobble: an eccentric decadal polar motion of 30-50 milliarcsecs oriented along a specific longitude. We discuss the implications of this result, noting that a match in both amplitude and phase of the observed Markowitz wobble allows the recovery of the historical

  1. Protein rotational dynamics investigated with a dual EPR/optical molecular probe. Spin-labeled eosin.

    Science.gov (United States)

    Cobb, C E; Hustedt, E J; Beechem, J M; Beth, A H

    1993-01-01

    An acyl spin-label derivative of 5-aminoeosin (5-SLE) was chemically synthesized and employed in studies of rotational dynamics of the free probe and of the probe when bound noncovalently to bovine serum albumin using the spectroscopic techniques of fluorescence anisotropy decay and electron paramagnetic resonance (EPR) and their long-lifetime counterparts phosphorescence anisotropy decay and saturation transfer EPR. Previous work (Beth, A. H., Cobb, C. E., and J. M. Beechem, 1992. Synthesis and characterization of a combined fluorescence, phosphorescence, and electron paramagnetic resonance probe. Society of Photo-Optical Instrumentation Engineers. Time-Resolved Laser Spectroscopy III. 504-512) has shown that the spin-label moiety only slightly altered the fluorescence and phosphorescence lifetimes and quantum yields of 5-SLE when compared with 5-SLE whose nitroxide had been reduced with ascorbate and with the diamagnetic homolog 5-acetyleosin. In the present work, we have utilized time-resolved fluorescence anisotropy decay and linear EPR spectroscopies to observe and quantitate the psec motions of 5-SLE in solution and the nsec motions of the 5-SLE-bovine serum albumin complex. Time-resolved phosphorescence anisotropy decay and saturation transfer EPR studies have been carried out to observe and quantitate the microseconds motions of the 5-SLE-albumin complex in glycerol/buffer solutions of varying viscosity. These latter studies have enabled a rigorous comparison of rotational correlation times obtained from these complementary techniques to be made with a single probe. The studies described demonstrate that it is possible to employ a single molecular probe to carry out the full range of fluorescence, phosphorescence, EPR, and saturation transfer EPR studies. It is anticipated that "dual" molecular probes of this general type will significantly enhance capabilities for extracting dynamics and structural information from macromolecules and their functional

  2. Dynamics of molecular rotors confined in two dimensions: transition from a 2D rotational glass to a 2D rotational fluid in a periodic mesoporous organosilica.

    Science.gov (United States)

    Vogelsberg, Cortnie S; Bracco, Silvia; Beretta, Mario; Comotti, Angiolina; Sozzani, Piero; Garcia-Garibay, Miguel A

    2012-02-09

    The motional behavior of p-phenylene-d(4) rotators confined within the 2D layers of a hierarchically ordered periodic mesoporous p-divinylbenzenesilica has been elucidated to evaluate the effects of reduced dimensionality on the engineered dynamics of artificial molecular machines. The hybrid mesoporous material, characterized by a honeycomb lattice structure, has arrays of alternating p-divinylbenzene rotors and siloxane layers forming the molecularly ordered walls of the mesoscopic channels. The p-divinylbenzene rotors are strongly anchored between two adjacent siloxane sheets, so that the p-phenylene rotators are unable to experience translational diffusion and are allowed to rotate about only one fixed axis. Variable-temperature (2)H NMR experiments revealed that the p-phenylene rotators undergo an exchange process between sites related by 180° and a non-Arrhenius temperature dependence of the dynamics, with reorientational rates ranging from 10(3) to 10(8) Hz between 215 to 305 K. The regime of motion changes rapidly at about 280 K indicating the occurrence of a dynamical transition. The transition was also recognized by a steep change in the heat capacity at constant pressure. As a result of the robust lamellar architecture comprising the pore walls, the orientational dynamic disorder related to the phase transition is only realized in two dimensions within the layers, that is in the plane perpendicular to the channel axis. Thus, the aligned rotors that form the organic layers exhibit unique anisotropic dynamical properties as a result of the architecture's reduced dimensionality. The dynamical disorder restricted to two dimensions constitutes a highly mobile fluidlike rotational phase at room temperature, which upon cooling undergoes a transition to a more rigid glasslike phase. Activation energies of 5.9 and 9.5 kcal/mol respectively have been measured for the two dynamical regimes of rotation. Collectively, our investigation has led to the discovery of an

  3. Robotic real-time translational and rotational head motion correction during frameless stereotactic radiosurgery

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Xinmin; Belcher, Andrew H.; Grelewicz, Zachary; Wiersma, Rodney D., E-mail: rwiersma@uchicago.edu [Department of Radiation and Cellular Oncology, The University of Chicago, Chicago, Illinois 60637 (United States)

    2015-06-15

    Purpose: To develop a control system to correct both translational and rotational head motion deviations in real-time during frameless stereotactic radiosurgery (SRS). Methods: A novel feedback control with a feed-forward algorithm was utilized to correct for the coupling of translation and rotation present in serial kinematic robotic systems. Input parameters for the algorithm include the real-time 6DOF target position, the frame pitch pivot point to target distance constant, and the translational and angular Linac beam off (gating) tolerance constants for patient safety. Testing of the algorithm was done using a 4D (XY Z + pitch) robotic stage, an infrared head position sensing unit and a control computer. The measured head position signal was processed and a resulting command was sent to the interface of a four-axis motor controller, through which four stepper motors were driven to perform motion compensation. Results: The control of the translation of a brain target was decoupled with the control of the rotation. For a phantom study, the corrected position was within a translational displacement of 0.35 mm and a pitch displacement of 0.15° 100% of the time. For a volunteer study, the corrected position was within displacements of 0.4 mm and 0.2° over 98.5% of the time, while it was 10.7% without correction. Conclusions: The authors report a control design approach for both translational and rotational head motion correction. The experiments demonstrated that control performance of the 4D robotic stage meets the submillimeter and subdegree accuracy required by SRS.

  4. Robotic real-time translational and rotational head motion correction during frameless stereotactic radiosurgery

    International Nuclear Information System (INIS)

    Liu, Xinmin; Belcher, Andrew H.; Grelewicz, Zachary; Wiersma, Rodney D.

    2015-01-01

    Purpose: To develop a control system to correct both translational and rotational head motion deviations in real-time during frameless stereotactic radiosurgery (SRS). Methods: A novel feedback control with a feed-forward algorithm was utilized to correct for the coupling of translation and rotation present in serial kinematic robotic systems. Input parameters for the algorithm include the real-time 6DOF target position, the frame pitch pivot point to target distance constant, and the translational and angular Linac beam off (gating) tolerance constants for patient safety. Testing of the algorithm was done using a 4D (XY Z + pitch) robotic stage, an infrared head position sensing unit and a control computer. The measured head position signal was processed and a resulting command was sent to the interface of a four-axis motor controller, through which four stepper motors were driven to perform motion compensation. Results: The control of the translation of a brain target was decoupled with the control of the rotation. For a phantom study, the corrected position was within a translational displacement of 0.35 mm and a pitch displacement of 0.15° 100% of the time. For a volunteer study, the corrected position was within displacements of 0.4 mm and 0.2° over 98.5% of the time, while it was 10.7% without correction. Conclusions: The authors report a control design approach for both translational and rotational head motion correction. The experiments demonstrated that control performance of the 4D robotic stage meets the submillimeter and subdegree accuracy required by SRS

  5. Molecular rotation and dynamics in superfluid helium-4 nanodroplets

    Science.gov (United States)

    Callegari, Carlo

    2000-11-01

    Cavity-enhanced laser radiation, coupled to molecular- beam bolometric detection has been used to study the spectroscopy of acetylenic molecules embedded in helium nanodroplets. The 2ν1 transition (CH stretch overtone) of HCN, DCCH, NCCCH, CH3CCH, CF3CCH, (CH 3)3CCCH, (CH3)3SiCCH, has been investigated in the 1.5 μm spectral region by means of a color center laser coupled to a resonant build-up cavity, which enhances the laser power experienced by the molecules in the beam by up to a factor of 400, thus overcoming the weakness of the (dipole forbidden) transitions. All molecules are observed to rotate freely in the liquid cluster environment, with strongly enhanced moments of inertia, but with negligible matrix induced shifts (less than 1 cm-1). We show that this enhancement is largely accounted for by hydrodynamic effects, which we have modeled and numerically calculated. While in the gas phase the rotational lines have instrument-limited widths (a few MHZ), in the droplets we have observed linewidths ranging from 600 MHz for (CH3)3SiCCH to 2.8GHz for (CH3) 3CCCH. To investigate the nature of the broadening (which was widely believed to be homogeneous), we have performed a series of infrared (IR) saturation experiments on the 2ν1 transition. We have also thoroughly investigated NCCCH by means of microwave (MW) single-resonance experiments (on rotational transitions) and double-resonance (MW-MW and MW-IR) experiments. The results demonstrate that the spectral features of molecules in He droplets are inhomogeneously broadened, and allow an estimate of the importance of the different broadening contributions. In particular, MW-IR measurements show that the size of the cluster greatly affects the way rotational energy is relaxed. Large clusters seem to follow a ``strong collision model'' where memory of the initial rotational state is completely lost after each ``relaxation'' event, while for smaller clusters relaxation rates are probably affected by the lower

  6. Molecular rotation and dynamics in superfluid ^4He nanodroplets

    Science.gov (United States)

    Callegari, Carlo

    2001-05-01

    Cavity-enhanced laser radiation, coupled to molecular-beam bolometric detection has been used to study the spectroscopy of acetylenic molecules embedded in helium nanodroplets. The 2ν1 transition (CH stretch overtone) of HCN, DCCH, NCCCH, CH_3CCH, CF_3CCH, (CH_3)_3CCCH, (CH_3)_3SiCCH, has been investigated in the 1.5 μm spectral region by means of a color center laser coupled to a resonant buildup cavity, which enhances the laser power experienced by the molecules in the beam by up to a factor of 400, thus overcoming the weakness of the (harmonically forbidden) transitions. All molecules are observed to rotate freely in the liquid cluster environment, with strongly enhanced moments of inertia, but with negligible matrix induced shifts (less than 1 cm-1). We show that this enhancement is largely accounted for by hydrodynamic effects, which we have modeled and numerically calculated. While in the gas phase the rotational lines have instrument-limited widths (a few MHz), in the droplets we have observed linewidths ranging from 600 MHz for (CH_3)_3SiCCH to 2.8 GHz for (CH_3)_3CCCH. To investigate the nature of the broadening (which was widely believed to be homogeneous), we have performed a series of infrared (IR) saturation experiments on the 2ν1 transition. We have also thoroughly investigated NCCCH by means of microwave (MW) single-resonance experiments (on rotational transitions) and double-resonance (MW-MW and MW-IR) experiments. The results demonstrate that the spectral features of molecules in He droplets are inhomogeneously broadened, and allow an estimate of the importance of the different broadening contributions. In particular, MW-IR measurements show that the size of the cluster greatly affects the way rotational energy is relaxed. Large clusters seem to follow a ``strong collision model'' where memory of the initial rotational state is completely lost after each ``relaxation'' event, while for smaller clusters relaxation rates are probably affected by

  7. 4D rotational x-ray imaging of wrist joint dynamic motion

    International Nuclear Information System (INIS)

    Carelsen, Bart; Bakker, Niels H.; Strackee, Simon D.; Boon, Sjirk N.; Maas, Mario; Sabczynski, Joerg; Grimbergen, Cornelis A.; Streekstra, Geert J.

    2005-01-01

    Current methods for imaging joint motion are limited to either two-dimensional (2D) video fluoroscopy, or to animated motions from a series of static three-dimensional (3D) images. 3D movement patterns can be detected from biplane fluoroscopy images matched with computed tomography images. This involves several x-ray modalities and sophisticated 2D to 3D matching for the complex wrist joint. We present a method for the acquisition of dynamic 3D images of a moving joint. In our method a 3D-rotational x-ray (3D-RX) system is used to image a cyclically moving joint. The cyclic motion is synchronized to the x-ray acquisition to yield multiple sets of projection images, which are reconstructed to a series of time resolved 3D images, i.e., four-dimensional rotational x ray (4D-RX). To investigate the obtained image quality parameters the full width at half maximum (FWHM) of the point spread function (PSF) via the edge spread function and the contrast to noise ratio between air and phantom were determined on reconstructions of a bullet and rod phantom, using 4D-RX as well as stationary 3D-RX images. The CNR in volume reconstructions based on 251 projection images in the static situation and on 41 and 34 projection images of a moving phantom were 6.9, 3.0, and 2.9, respectively. The average FWHM of the PSF of these same images was, respectively, 1.1, 1.7, and 2.2 mm orthogonal to the motion and parallel to direction of motion 0.6, 0.7, and 1.0 mm. The main deterioration of 4D-RX images compared to 3D-RX images is due to the low number of projection images used and not to the motion of the object. Using 41 projection images seems the best setting for the current system. Experiments on a postmortem wrist show the feasibility of the method for imaging 3D dynamic joint motion. We expect that 4D-RX will pave the way to improved assessment of joint disorders by detection of 3D dynamic motion patterns in joints

  8. Differential contribution of visual and auditory information to accurately predict the direction and rotational motion of a visual stimulus.

    Science.gov (United States)

    Park, Seoung Hoon; Kim, Seonjin; Kwon, MinHyuk; Christou, Evangelos A

    2016-03-01

    Vision and auditory information are critical for perception and to enhance the ability of an individual to respond accurately to a stimulus. However, it is unknown whether visual and auditory information contribute differentially to identify the direction and rotational motion of the stimulus. The purpose of this study was to determine the ability of an individual to accurately predict the direction and rotational motion of the stimulus based on visual and auditory information. In this study, we recruited 9 expert table-tennis players and used table-tennis service as our experimental model. Participants watched recorded services with different levels of visual and auditory information. The goal was to anticipate the direction of the service (left or right) and the rotational motion of service (topspin, sidespin, or cut). We recorded their responses and quantified the following outcomes: (i) directional accuracy and (ii) rotational motion accuracy. The response accuracy was the accurate predictions relative to the total number of trials. The ability of the participants to predict the direction of the service accurately increased with additional visual information but not with auditory information. In contrast, the ability of the participants to predict the rotational motion of the service accurately increased with the addition of auditory information to visual information but not with additional visual information alone. In conclusion, this finding demonstrates that visual information enhances the ability of an individual to accurately predict the direction of the stimulus, whereas additional auditory information enhances the ability of an individual to accurately predict the rotational motion of stimulus.

  9. [Efficiency of a postoperative treatment after rotator cuff repair with a continuous passive motion device (CPM)].

    Science.gov (United States)

    Michael, J W-P; König, D P; Imhoff, A B; Martinek, V; Braun, S; Hübscher, M; Koch, C; Dreithaler, B; Bernholt, J; Preis, S; Loew, M; Rickert, M; Speck, M; Bös, L; Bidner, A; Eysel, P

    2005-01-01

    The main objective of this study was to prove that a postoperative combined continuous passive motion (CPM) and physiotherapy treatment protocol (CPM group) can achieve 90 degrees active abduction in the shoulder joint earlier than physiotherapy alone (PT group). The indication was a complete tear of the rotator cuff. The study was conducted under in-patient and out-patient conditions. 55 patients were included in this study. The prospective, randomized multicenter study design complies with DIN EN 540. The primary endpoint was the time span until 90 degrees active abduction was achieved by the patients. Patients in the CPM group reached the primary endpoint on average 12 days earlier than the control group. This difference was statistically significant (p = 0.0292). Analyzing the secondary endpoints, e. g., pain and disablement, the results in the CPM group showed again advantages of the combined treatment protocol (CPM + physiotherapy). The postoperative treatment of a total tear of the rotator cuff with a combined continuous passive motion and physiotherapy protocol provided a significantly earlier range of motion in the shoulder joint than physiotherapy alone. There was no report of CPM-related adverse effects.

  10. On the propagation and stability of wave motions in rapidly rotating spherical shells. 2. Hydromagnetic two-dimensional motions

    International Nuclear Information System (INIS)

    Eltayeb, I.A.

    1983-07-01

    The linear progation properties and stability of wave motions in spherical shells examined in paper I (Geophys. Astr. Fluid Dyn., 16, 129) are here extended to the case of a toroidal magnetic field together with an associated shear flow. The analysis is restricted to moderate values of the magnetic field amplitude, in which case the ensuing motions are two-dimensional. They occur in thin cylindrical cells coaxial with the axis of rotation. For every set of the relevant parameters an infinity of modes exists and is divided into two uncoupled categories. One category is associated with a temperature perturbation even in the axial coordinate z and the other category odd in z. In the presence of an inner solid core the even set persists only outside the cylindrical surface, Csub(c), whose generators touch the inner core at its equator while the odd set persists everywhere. The direction of propagation of these waves depends on the ratio, q, of thermal to magnetic diffusivities and on the modified Chandrasekhar number Q (which is the ratio of Lorentz to Coriolis forces). For small values of q relevant to geophysical applications both eastward and westward propagation is possible if Q is small; but as Q increases beyond a certain value, only eastward propagation is possible. For the case of large q applicable to astrophysical situations both eastward and westward propagation is possible. All these results apply for a variety of temperature gradients in which both internal and differential forms of heating are invoked, and various forms of toroidal magnetic fields. The stability of these wave motions is examined and the most preferred mode of convection is identified in each case. The unstable cell always lies on Csub(c) or outside it. Its precise location depends on the types of magnetic field and temperature gradient. The sloping boundary of the spherical shell tends to stabilize westward propagating waves

  11. SIMULATION OF TRANSLATIONAL - ROTATIONAL MOTION OF WOOD PARTICLES DURING THE PROCESS OF PARTICLE ORIENTATION

    Directory of Open Access Journals (Sweden)

    Sergey PLOTNIKOV

    2014-09-01

    Full Text Available The simulation from the motion of flat particle revealed that the fall depends on the height of the drop, the thickness and density of the particles and does not depend on its length and width. The drop in air is about 20% longer than in vacuum. During orientation from angular particles the velocity of rotating particles with a length of 150mm is reduced by 18%, for particles with a length of 75mm by 12%. This reduction increases linearly with decreasing density of particles. A velocity field acting on the particle in the fall and rotation was presented. The results of the study prove the possibility to reduce the scatter of the particles during the mat's formation, that in turns can increase the board’s bending strength.

  12. Clinical Assessment of Scapula Motion: Scapula Upward Rotation and Relationship with Injury in Swimmers

    Directory of Open Access Journals (Sweden)

    Jo Brown

    2016-01-01

    Full Text Available Abnormal scapulothoracic mechanics and scapulohumeral rhythm are implicated in shoulder pathologies, including glenohumeral impingement and rotator cuff tears. Upward scapula rotation, specifically asymmetry of scapula motion and associations of patterns through range with injury, was investigated in dominant and non-dominant limbs of nationally ranked junior and Paralympic swimmers during competition season. The static and throughout phases measures of upward scapula rotation were: Phase I (start position, 45°, Phase II (45° to 90°, Phase III (90° to 135° and Phase IV (135° to max. Injury was assessed with a validated questionnaire. Differences between side (dominant and non-dominant, group (junior and Paralympic, and phase were examined. Significant differences (P < 0.05 between groups were identified for dominant side at rest, 45° and 135°, and in phases II and IV (including range. Scapulohumeral rhythm was higher in the non-dominant limb of Paralympic swimmers but in the dominant limb of junior swimmers. Greatest differences in upward rotation between injured and non-injured swimmers were found in Phase 1: 43.6% (3.3° Paralympic; 73.1% (8° junior. Results suggest asymmetry of movement in both limbs, through all phases, and at single points in range, should be investigated for assessing injury and developing preventive strategies and rehabilitation protocols.

  13. On the relative rotational motion between rigid fibers and fluid in turbulent channel flow

    Energy Technology Data Exchange (ETDEWEB)

    Marchioli, C. [Department of Electrical, Management and Mechanical Engineering, University of Udine, 33100 Udine (Italy); Zhao, L., E-mail: lihao.zhao@ntnu.no [Department of Energy and Process Engineering, Norwegian University of Science and Technology, 7491 Trondheim (Norway); Andersson, H. I. [Department of Electrical, Management and Mechanical Engineering, University of Udine, 33100 Udine (Italy); Department of Energy and Process Engineering, Norwegian University of Science and Technology, 7491 Trondheim (Norway)

    2016-01-15

    In this study, the rotation of small rigid fibers relative to the surrounding fluid in wall-bounded turbulence is examined by means of direct numerical simulations coupled with Lagrangian tracking. Statistics of the relative (fiber-to-fluid) angular velocity, referred to as slip spin in the present study, are evaluated by modelling fibers as prolate spheroidal particles with Stokes number, St, ranging from 1 to 100 and aspect ratio, λ, ranging from 3 to 50. Results are compared one-to-one with those obtained for spherical particles (λ = 1) to highlight effects due to fiber length. The statistical moments of the slip spin show that differences in the rotation rate of fibers and fluid are influenced by inertia, but depend strongly also on fiber length: Departures from the spherical shape, even when small, are associated with an increase of rotational inertia and prevent fibers from passively following the surrounding fluid. An increase of fiber length, in addition, decouples the rotational dynamics of a fiber from its translational dynamics suggesting that the two motions can be modelled independently only for long enough fibers (e.g., for aspect ratios of order ten or higher in the present simulations)

  14. Nonresonant Multiple-Pulse Control of Molecular Motions in Liquid

    Directory of Open Access Journals (Sweden)

    Nikiforov V.G.

    2015-01-01

    Full Text Available We propose the implementation of the multiple-pulse excitation for manipulation of the molecular contributions to the optically-heterodyne-detected optical-Kerr-effect. The key parameters controlling the specificity of the multiple-pulse excitation scenarios are the pulses durations, the delays between pulses, the relation between the pump pulses amplitudes and the pulses polarizations. We model the high-order optical responses and consider some principles of the scenarios construction. We show that it is possible to adjust the excitation scenario in such a way that the some responses can be removed from detected signal along with the enhancement of the interested response amplitude. The theoretical analysis and first experimental data reveal that the multiple-pulse excitation technique can be useful for the selective spectroscopy of the molecular vibrations and rotations in liquid.

  15. Molecular rotations and diffusion in solids, in particular hydrogen in metals

    International Nuclear Information System (INIS)

    Springer, T.

    1977-01-01

    The chapter deals mainly with problems related to physical chemistry. The author treats diffusion in solids, in particular of hydrogen in metals, and studies of molecular rotations, in particular studies of tunneling transitions which is a relatively new and rapidly developing field of high resolution neutron spectroscopy. Typical neutron spectra to be discussed appear in energy ranges of a few 10 -6 to a few 10 -3 eV, or 10 -5 to 10 -2 cm -1 . The discussion is restricted to scattering from the protons which is predominantly incoherent. This means that only the motions, or excitations, of individual protons or protonic groups are discussed, ignoring collective excitations and interference. (HPOE) [de

  16. Perception of self motion during and after passive rotation of the body around an earth-vertical axis.

    Science.gov (United States)

    Sinha, N; Zaher, N; Shaikh, A G; Lasker, A G; Zee, D S; Tarnutzer, A A

    2008-01-01

    We investigated the perception of self-rotation using constant-velocity chair rotations. Subjects signalled self motion during three independent tasks (1) by pushing a button when rotation was first sensed, when velocity reached a peak, when velocity began to decrease, and when velocity reached zero, (2) by rotating a disc to match the perceived motion of the body, or (3) by changing the static position of the dial such that a bigger change in its position correlated with a larger perceived velocity. All three tasks gave a consistent quantitative measure of perceived angular velocity. We found a delay in the time at which peak velocity of self-rotation was perceived (2-5 s) relative to the beginning or to the end of chair rotation. In addition the decay of the perception of self-rotation was preceded by a sensed constant-velocity interval or plateau (9-14 s). This delay in the rise of self-motion perception, and the plateau for the maximum perceived velocity, contrasts with the rapid rise and the immediate decay of the angular vestibuloocular reflex (aVOR). This difference suggests that the sensory signal from the semicircular canals undergoes additional neural processing, beyond the contribution of the velocity-storage mechanism of the aVOR, to compute the percept of self-motion.

  17. Structure-from-motion: dissociating perception, neural persistence, and sensory memory of illusory depth and illusory rotation.

    Science.gov (United States)

    Pastukhov, Alexander; Braun, Jochen

    2013-02-01

    In the structure-from-motion paradigm, physical motion on a screen produces the vivid illusion of an object rotating in depth. Here, we show how to dissociate illusory depth and illusory rotation in a structure-from-motion stimulus using a rotationally asymmetric shape and reversals of physical motion. Reversals of physical motion create a conflict between the original illusory states and the new physical motion: Either illusory depth remains constant and illusory rotation reverses, or illusory rotation stays the same and illusory depth reverses. When physical motion reverses after the interruption in presentation, we find that illusory rotation tends to remain constant for long blank durations (T (blank) ≥ 0.5 s), but illusory depth is stabilized if interruptions are short (T (blank) ≤ 0.1 s). The stability of illusory depth over brief interruptions is consistent with the effect of neural persistence. When this is curtailed using a mask, stability of ambiguous vision (for either illusory depth or illusory rotation) is disrupted. We also examined the selectivity of the neural persistence of illusory depth. We found that it relies on a static representation of an interpolated illusory object, since changes to low-level display properties had little detrimental effect. We discuss our findings with respect to other types of history dependence in multistable displays (sensory stabilization memory, neural fatigue, etc.). Our results suggest that when brief interruptions are used during the presentation of multistable displays, switches in perception are likely to rely on the same neural mechanisms as spontaneous switches, rather than switches due to the initial percept choice at the stimulus onset.

  18. EVIDENCE FOR ROTATIONAL MOTIONS IN THE FEET OF A QUIESCENT SOLAR PROMINENCE

    International Nuclear Information System (INIS)

    Orozco Suárez, D.; Asensio Ramos, A.; Trujillo Bueno, J.

    2012-01-01

    We present observational evidence of apparent plasma rotational motions in the feet of a solar prominence. Our study is based on spectroscopic observations taken in the He I 1083.0 nm multiplet with the Tenerife Infrared Polarimeter attached to the German Vacuum Tower Telescope. We recorded a time sequence of spectra with 34 s cadence placing the slit of the spectrograph almost parallel to the solar limb and crossing two feet of an intermediate size, quiescent hedgerow prominence. The data show opposite Doppler shifts, ±6 km s –1 , at the edges of the prominence feet. We argue that these shifts may be interpreted as prominence plasma rotating counterclockwise around the vertical axis to the solar surface as viewed from above. The evolution of the prominence seen in EUV images taken with the Solar Dynamics Observatory provided us with clues to interpret the results as swirling motions. Moreover, time-distance images taken far from the central wavelength show plasma structures moving parallel to the solar limb with velocities of about 10-15 km s –1 . Finally, the shapes of the observed intensity profiles suggest the presence of, at least, two components at some locations at the edges of the prominence feet. One of them is typically Doppler shifted (up to ∼20 km s –1 ) with respect to the other, thus suggesting the existence of supersonic counter-streaming flows along the line of sight.

  19. Pendulum as a model system for driven rotation in molecular nanoscale machines

    DEFF Research Database (Denmark)

    Zolotaryuk, Yaroslav; Christiansen, Peter Leth; Nordén, B.

    2000-01-01

    We suggest a ratchet mechanism of rotatory (or translatory) motion of a Brownian rotator (or a particle) in a spatially symmetric periodic potential. The asymmetry that drives the ratchet motion is due to a special sequence of activation of catalytic sites arranged in space circularly and periodi...

  20. Reconstructing plate-motion changes in the presence of finite-rotations noise.

    Science.gov (United States)

    Iaffaldano, Giampiero; Bodin, Thomas; Sambridge, Malcolm

    2012-01-01

    Understanding lithospheric plate motions is of paramount importance to geodynamicists. Much effort is going into kinematic reconstructions featuring progressively finer temporal resolution. However, the challenge of precisely identifying ocean-floor magnetic lineations, and uncertainties in geomagnetic reversal timescales result in substantial finite-rotations noise. Unless some type of temporal smoothing is applied, the scenario arising at the native temporal resolution is puzzling, as plate motions vary erratically and significantly over short periods (<1 Myr). This undermines our ability to make geodynamic inferences, as the rates at which forces need to be built upon plates to explain these kinematics far exceed the most optimistic estimates. Here we show that the largest kinematic changes reconstructed across the Atlantic, Indian and South Pacific ridges arise from data noise. We overcome this limitation using a trans-dimensional hierarchical Bayesian framework. We find that plate-motion changes occur on timescales no shorter than a few million years, yielding simpler kinematic patterns and more plausible dynamics.

  1. Pros and cons of rotating ground motion records to fault-normal/parallel directions for response history analysis of buildings

    Science.gov (United States)

    Kalkan, Erol; Kwong, Neal S.

    2014-01-01

    According to the regulatory building codes in the United States (e.g., 2010 California Building Code), at least two horizontal ground motion components are required for three-dimensional (3D) response history analysis (RHA) of building structures. For sites within 5 km of an active fault, these records should be rotated to fault-normal/fault-parallel (FN/FP) directions, and two RHAs should be performed separately (when FN and then FP are aligned with the transverse direction of the structural axes). It is assumed that this approach will lead to two sets of responses that envelope the range of possible responses over all nonredundant rotation angles. This assumption is examined here, for the first time, using a 3D computer model of a six-story reinforced-concrete instrumented building subjected to an ensemble of bidirectional near-fault ground motions. Peak values of engineering demand parameters (EDPs) were computed for rotation angles ranging from 0 through 180° to quantify the difference between peak values of EDPs over all rotation angles and those due to FN/FP direction rotated motions. It is demonstrated that rotating ground motions to FN/FP directions (1) does not always lead to the maximum responses over all angles, (2) does not always envelope the range of possible responses, and (3) does not provide maximum responses for all EDPs simultaneously even if it provides a maximum response for a specific EDP.

  2. Velocity-dependent changes of rotational axes in the non-visual control of unconstrained 3D arm motions.

    Science.gov (United States)

    Isableu, B; Rezzoug, N; Mallet, G; Bernardin, D; Gorce, P; Pagano, C C

    2009-12-29

    We examined the roles of inertial (e(3)), shoulder-centre of mass (SH-CM) and shoulder-elbow articular (SH-EL) rotation axes in the non-visual control of unconstrained 3D arm rotations. Subjects rotated the arm in elbow configurations that yielded either a constant or variable separation between these axes. We hypothesized that increasing the motion frequency and the task complexity would result in the limbs' rotational axis to correspond to e(3) in order to minimize rotational resistances. Results showed two velocity-dependent profiles wherein the rotation axis coincided with the SH-EL axis for S and I velocities and then in the F velocity shifted to either a SH-CM/e(3) trade-off axis for one profile, or to no preferential axis for the other. A third profile was velocity-independent, with the SH-CM/e(3) trade-off axis being adopted. Our results are the first to provide evidence that the rotational axis of a multi-articulated limb may change from a geometrical axis of rotation to a mass or inertia based axis as motion frequency increases. These findings are discussed within the framework of the minimum inertia tensor model (MIT), which shows that rotations about e(3) reduce the amount of joint muscle torque that must be produced by employing the interaction torque to assist movement.

  3. Inversion of ground-motion data from a seismometer array for rotation using a modification of Jaeger's method

    Science.gov (United States)

    Chi, Wu-Cheng; Lee, W.H.K.; Aston, J.A.D.; Lin, C.J.; Liu, C.-C.

    2011-01-01

    We develop a new way to invert 2D translational waveforms using Jaeger's (1969) formula to derive rotational ground motions about one axis and estimate the errors in them using techniques from statistical multivariate analysis. This procedure can be used to derive rotational ground motions and strains using arrayed translational data, thus providing an efficient way to calibrate the performance of rotational sensors. This approach does not require a priori information about the noise level of the translational data and elastic properties of the media. This new procedure also provides estimates of the standard deviations of the derived rotations and strains. In this study, we validated this code using synthetic translational waveforms from a seismic array. The results after the inversion of the synthetics for rotations were almost identical with the results derived using a well-tested inversion procedure by Spudich and Fletcher (2009). This new 2D procedure can be applied three times to obtain the full, three-component rotations. Additional modifications can be implemented to the code in the future to study different features of the rotational ground motions and strains induced by the passage of seismic waves.

  4. Molecular Motions in Functional Self-Assembled Nanostructures

    Directory of Open Access Journals (Sweden)

    Jean-Marc Saiter

    2013-01-01

    Full Text Available The construction of “smart” materials able to perform specific functions at the molecular scale through the application of various stimuli is highly attractive but still challenging. The most recent applications indicate that the outstanding flexibility of self-assembled architectures can be employed as a powerful tool for the development of innovative molecular devices, functional surfaces and smart nanomaterials. Structural flexibility of these materials is known to be conferred by weak intermolecular forces involved in self-assembly strategies. However, some fundamental mechanisms responsible for conformational lability remain unexplored. Furthermore, the role played by stronger bonds, such as coordination, ionic and covalent bonding, is sometimes neglected while they can be employed readily to produce mechanically robust but also chemically reversible structures. In this review, recent applications of structural flexibility and molecular motions in self-assembled nanostructures are discussed. Special focus is given to advanced materials exhibiting significant performance changes after an external stimulus is applied, such as light exposure, pH variation, heat treatment or electromagnetic field. The crucial role played by strong intra- and weak intermolecular interactions on structural lability and responsiveness is highlighted.

  5. Rotational and Translational Components of Motion Parallax: Observers' Sensitivity and Implications for Three-Dimensional Computer Graphics

    Science.gov (United States)

    Kaiser, Mary K.; Montegut, Michael J.; Proffitt, Dennis R.

    1995-01-01

    The motion of objects during motion parallax can be decomposed into 2 observer-relative components: translation and rotation. The depth ratio of objects in the visual field is specified by the inverse ratio of their angular displacement (from translation) or equivalently by the inverse ratio of their rotations. Despite the equal mathematical status of these 2 information sources, it was predicted that observers would be far more sensitive to the translational than rotational component. Such a differential sensitivity is implicitly assumed by the computer graphics technique billboarding, in which 3-dimensional (3-D) objects are drawn as planar forms (i.e., billboards) maintained normal to the line of sight. In 3 experiments, observers were found to be consistently less sensitive to rotational anomalies. The implications of these findings for kinetic depth effect displays and billboarding techniques are discussed.

  6. Study of Stability of Rotational Motion of Spacecraft with Canonical Variables

    Directory of Open Access Journals (Sweden)

    William Reis Silva

    2012-01-01

    Full Text Available This work aims to analyze the stability of the rotational motion of artificial satellites in circular orbit with the influence of gravity gradient torque, using the Andoyer variables. The used method in this paper to analyze stability is the Kovalev-Savchenko theorem. This method requires the reduction of the Hamiltonian in its normal form up to fourth order by means of canonical transformations around equilibrium points. The coefficients of the normal Hamiltonian are indispensable in the study of nonlinear stability of its equilibrium points according to the three established conditions in the theorem. Some physical and orbital data of real satellites were used in the numerical simulations. In comparison with previous work, the results show a greater number of equilibrium points and an optimization in the algorithm to determine the normal form and stability analysis. The results of this paper can directly contribute in maintaining the attitude of artificial satellites.

  7. Molecular Electronic Angular Motion Transducer Broad Band Self-Noise

    Science.gov (United States)

    Zaitsev, Dmitry; Agafonov, Vadim; Egorov, Egor; Antonov, Alexander; Shabalina, Anna

    2015-01-01

    Modern molecular electronic transfer (MET) angular motion sensors combine high technical characteristics with low cost. Self-noise is one of the key characteristics which determine applications for MET sensors. However, until the present there has not been a model describing the sensor noise in the complete operating frequency range. The present work reports the results of an experimental study of the self-noise level of such sensors in the frequency range of 0.01–200 Hz. Based on the experimental data, a theoretical model is developed. According to the model, self-noise is conditioned by thermal hydrodynamic fluctuations of the operating fluid flow in the frequency range of 0.01–2 Hz. At the frequency range of 2–100 Hz, the noise power spectral density has a specific inversely proportional dependence of the power spectral density on the frequency that could be attributed to convective processes. In the high frequency range of 100–200 Hz, the noise is conditioned by the voltage noise of the electronics module input stage operational amplifiers and is heavily reliant to the sensor electrical impedance. The presented results allow a deeper understanding of the molecular electronic sensor noise nature to suggest the ways to reduce it. PMID:26610502

  8. Molecular Viscosity Sensors with Two Rotators for Optimizing the Fluorescence Intensity-Contrast Trade-Off.

    Science.gov (United States)

    Lee, Seung-Chul; Lee, Chang-Lyoul; Heo, Jeongyun; Jeong, Chan-Uk; Lee, Gyeong-Hui; Kim, Sehoon; Yoon, Woojin; Yun, Hoseop; Park, Sung O; Kwak, Sang Kyu; Park, Sung-Ha; Kwon, O-Pil

    2018-02-26

    A series of fluorescent molecular rotors obtained by introducing two rotational groups ("rotators"), which exhibit different rotational and electron-donating abilities, are discussed. Whereas the control molecular rotor, PH, includes a single rotator (the widely used phenyl group), the PO molecular rotors consist of two rotators (a phenyl group and an alkoxy group), which exhibit simultaneous strongly electron-donating and easy rotational abilities. Compared with the control rotor PH, PO molecular rotors exhibited one order of magnitude higher quantum yield (fluorescence intensity) and simultaneously exhibited significantly higher fluorescence contrast. These properties are directly related to the strong electron-donating ability and low energy barrier of rotation of the alkoxy group, as confirmed by dynamic fluorescence experiments and quantum chemical calculations. The PO molecular rotors exhibited two fluorescence relaxation pathways, whereas the PH molecular rotor exhibited a single fluorescence relaxation pathway. Cellular fluorescence imaging with PO molecular rotors for mapping cellular viscosity was successfully demonstrated. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  9. Motion of two spheres translating and rotating through a viscous fluid with slip surfaces

    International Nuclear Information System (INIS)

    Saad, E I

    2012-01-01

    The axisymmetrical motion of two spherical particles translating along and rotating about a common line that joins their centers in viscous fluid with slip flow boundary conditions on their surfaces has been studied numerically. The particles may differ in radius and in translational and angular velocities. Under the Stokesian approximation, a general solution is constructed from the superposition of the basic functions in the two spherical coordinate systems based on the centers of the particles. The boundary conditions at their surfaces are satisfied by the collocation technique. Numerical results for the normalized drag force and couple acting on each sphere are obtained for various values of the slip coefficients, size ratio, separation parameter, and velocity ratio of the particles. The normalized force and couple on each particle reach the single particle limit as the distance between the centers grows large enough and each particle may then be translated and rotated independently of each other. The accuracy of the numerical technique has been tested against the known analytical solution for two spheres with no-slip surfaces. (paper)

  10. Real World Testing Of A Piezoelectric Rotational Energy Harvester For Human Motion

    International Nuclear Information System (INIS)

    Pillatsch, P; Yeatman, E M; Holmes, A S

    2013-01-01

    Harvesting energy from human motion is challenging because the frequencies are generally low and random compared to industrial machinery that vibrates at much higher frequencies. One of the most promising and popular strategies to overcome this is frequency up-conversion. The transducing element is actuated at its optimal frequency of operation, higher than the source excitation frequency, through some kind of catch and release mechanism. This is beneficial for efficient power generation. Such devices have now been investigated for a few years and this paper takes a previously introduced piezoelectric rotational harvester, relying on beam plucking for the energy conversion, to the next step by testing the device during a half marathon race. The prototype and data acquisition system are described in detail and the experimental results presented. A comparison of the input excitation, based on an accelerometer readout, and the output voltage of the piezoelectric beam, recorded at the same time, confirm the successful implementation of the system. For a device functional volume of 1.85 cm 3 , a maximum power output of 7 μW was achieved when the system was worn on the upper arm. However, degradation of the piezoelectric material meant that the performance dropped rapidly from this initial level; this requires further research. Furthermore, the need for intermediate energy storage solutions is discussed, as human motion harvesters only generate power as long as the wearer is actually moving

  11. Methyl group rotation and segmental motion in atactic polypropylene. An incoherent quasi elastic neutron scattering investigation

    International Nuclear Information System (INIS)

    Arrighi, V.; Triolo, A.

    1999-01-01

    Complete text of publication follows. Results from the analysis of recent quasielastic neutron scattering (QENS) experiments on atactic polypropylene (aPP), are presented both in the sub-T g and above T g regimes. Experiments were carried out on the IRIS (ISIS, Rutherford Appleton Laboratory, UK) and IN10 (ILL FR) spectrometers in the temperature range from 140 to 400 K. Different instrumental resolutions were used in order to cover a wide energy window. The high resolution data collected on IN10 using the fixed energy scan technique, give clear evidence of two separate dynamic processes that we attribute to methyl group rotational hopping (below T g ) and to segmental motion (above T g ), respectively. Data were fitted using a model involving a distribution of relaxation rates. The IN10 results are used in interpreting and analyzing the QENS data from the IRIS spectrometer. In order to exploit the different energy resolutions of IRIS, Fourier inversion of the experimental data was carried out. This approach to data analysis allows us to widen the energy range available for data analysis. Due to the high activation energy of the methyl group hopping in aPP, this motion overlaps with the segmental relaxation, thus making analysis of high temperature data quite complex. The IN10 results are employed in order to perform data analysis in terms of two distinct processes. (author)

  12. Determination of the axial rotation rate using apsidal motion for early-type eclipsing binaries

    Science.gov (United States)

    Khaliullin, Kh. F.; Khaliullina, A. I.

    2007-11-01

    Because the modern theory of stellar structure and evolution has a sound observational basis, we can consider that the apsidal parameters k2 computed in terms of this theory correctly reflect the radial density distribution in stars of different masses and spectral types. This allows us to address the problem of apsidal motion in close binary systems in a new way. Unlike the traditional approach, in this paper we use the observed apsidal periods Uobs to estimate the angular axial velocities of components, ωr, at fixed model values of k2. We use this approach to analyse the observational data for 28 eclipsing systems with known Uobs and early-type primaries (M >= 1.6 Msolar or Te >= 6000 K). We measure the age of the system in units of the synchronization time, t/tsyn. Our analysis yielded the following results. (i) There is a clear correlation between ωr/ωsyn and t/tsyn: the younger a star, the higher the angular velocity of its axial rotation in units of ωsyn, the angular velocity at pseudo-synchronization. This correlation is more significant and obvious if the synchronization time, tsyn, is computed in terms of the Zahn theory. (ii) This observational fact implies that the synchronization of early-type components in close binary systems continues on the main sequence. The synchronization times for the inner layers of the components (i.e. those that are responsible for apsidal motion) are about 1.6 and 3.1 dex longer than those predicted by the theories of Zahn and Tassoul, respectively. The average initial angular velocities (for the zero-age main sequence) are equal to ω0/ωsyn ~ 2.0. The dependence of the parameter E2 on stellar mass probably needs to be refined in the Zahn theory. (iii) Some components of the eclipsing systems of the sample studied show radially differential axial rotation. This is consistent with the Zahn theory, which predicts that the synchronization starts at the surface, where radiative damping of dynamical tides occurs, and

  13. Fault-tolerant feature-based estimation of space debris rotational motion during active removal missions

    Science.gov (United States)

    Biondi, Gabriele; Mauro, Stefano; Pastorelli, Stefano; Sorli, Massimo

    2018-05-01

    One of the key functionalities required by an Active Debris Removal mission is the assessment of the target kinematics and inertial properties. Passive sensors, such as stereo cameras, are often included in the onboard instrumentation of a chaser spacecraft for capturing sequential photographs and for tracking features of the target surface. A plenty of methods, based on Kalman filtering, are available for the estimation of the target's state from feature positions; however, to guarantee the filter convergence, they typically require continuity of measurements and the capability of tracking a fixed set of pre-defined features of the object. These requirements clash with the actual tracking conditions: failures in feature detection often occur and the assumption of having some a-priori knowledge about the shape of the target could be restrictive in certain cases. The aim of the presented work is to propose a fault-tolerant alternative method for estimating the angular velocity and the relative magnitudes of the principal moments of inertia of the target. Raw data regarding the positions of the tracked features are processed to evaluate corrupted values of a 3-dimentional parameter which entirely describes the finite screw motion of the debris and which primarily is invariant on the particular set of considered features of the object. Missing values of the parameter are completely restored exploiting the typical periodicity of the rotational motion of an uncontrolled satellite: compressed sensing techniques, typically adopted for recovering images or for prognostic applications, are herein used in a completely original fashion for retrieving a kinematic signal that appears sparse in the frequency domain. Due to its invariance about the features, no assumptions are needed about the target's shape and continuity of the tracking. The obtained signal is useful for the indirect evaluation of an attitude signal that feeds an unscented Kalman filter for the estimation of

  14. Dynamic strain and rotation ground motions of the 2011 Tohoku earthquake from dense high-rate GPS observations in Taiwan

    Science.gov (United States)

    Huang, B. S.; Rau, R. J.; Lin, C. J.; Kuo, L. C.

    2017-12-01

    Seismic waves generated by the 2011 Mw 9.0 Tohoku, Japan earthquake were well recorded by continuous GPS in Taiwan. Those GPS were operated in one hertz sampling rate and densely distributed in Taiwan Island. Those continuous GPS observations and the precise point positioning technique provide an opportunity to estimate spatial derivatives from absolute ground motions of this giant teleseismic event. In this study, we process and investigate more than one and half hundred high-rate GPS displacements and its spatial derivatives, thus strain and rotations, to compare to broadband seismic and rotational sensor observations. It is shown that continuous GPS observations are highly consistent with broadband seismic observations during its surface waves across Taiwan Island. Several standard Geodesy and seismic array analysis techniques for spatial gradients have been applied to those continuous GPS time series to determine its dynamic strain and rotation time histories. Results show that those derivate GPS vertical axis ground rotations are consistent to seismic array determined rotations. However, vertical rotation-rate observations from the R1 rotational sensors have low resolutions and could not compared with GPS observations for this special event. For its dese spatial distribution of GPS stations in Taiwan Island, not only wavefield gradient time histories at individual site was obtained but also 2-D spatial ground motion fields were determined in this study also. In this study, we will report the analyzed results of those spatial gradient wavefields of the 2011 Tohoku earthquake across Taiwan Island and discuss its geological implications.

  15. Simultaneous analysis of rotational and vibrational-rotational spectra of DF and HF to obtain irreducible molecular constants for HF

    International Nuclear Information System (INIS)

    Horiai, Koui; Uehara, Hiromichi

    2011-01-01

    Graphical abstract: Available rotational and vibrational-rotational spectral lines of DF and HF are analyzed simultaneously using a non-Born-Oppenheimer effective Hamiltonian. Research highlights: → Simultaneous analysis of DF and HF spectral data. → Application of a non-Born-Oppenheimer effective Hamiltonian. → Twenty irreducible molecular constants for HF have been determined. - Abstract: Analytic expressions of corrections for the breakdown of the Born-Oppenheimer approximation to Dunham's Y ij with optimal parameters, i.e., determinable clusters of expansion coefficients, are applied to a data analysis of the rotational and vibrational-rotational transitions of HF reported in the literature. All the available spectral lines of the two isotopologues, DF and HF, are simultaneously fitted to a single set of molecular parameters of HF within experimental errors. Fitting of a data set of 595 spectral transitions for DF and HF has generated only 20 minimal independent parameter values, i.e., 'irreducible' molecular constants of HF, that are sufficient to precisely generate 82 Y ij coefficients and 144 band constants in total: 41 Y ij and 72 band constants each for DF and HF.

  16. Adaptation of the S-5-S Pendulím Seismometer for Measurement of Rotational Ground Motion

    Czech Academy of Sciences Publication Activity Database

    Knejzlík, Jaromír; Kaláb, Zdeněk; Rambouský, Zdeněk

    2012-01-01

    Roč. 16, č. 4 (2012), s. 649-656 ISSN 1383-4649 Institutional support: RVO:68145535 Keywords : rotation al ground motion * experimental measurement * mining induced seismicity * S-5-S seismometer Subject RIV: DC - Siesmology, Volcanology, Earth Structure Impact factor: 1.388, year: 2012 http://link.springer.com/article/10.1007%2Fs10950-012-9279-6

  17. About the stability of the rotational motion of a top with a cavity filled up with a viscous fluid

    International Nuclear Information System (INIS)

    Parada, R.F.; Collar, A.F.

    1995-09-01

    The linear stability problem of the rotational motion of a top around a fixed point containing an inner cavity filled up with a viscous fluid is considered. The effect of the viscosity in the stability problem is studied. (author). 15 refs

  18. Rotation sequence to report humerothoracic kinematics during 3D motion involving large horizontal component: application to the tennis forehand drive.

    Science.gov (United States)

    Creveaux, Thomas; Sevrez, Violaine; Dumas, Raphaël; Chèze, Laurence; Rogowski, Isabelle

    2018-03-01

    The aim of this study was to examine the respective aptitudes of three rotation sequences (Y t X f 'Y h '', Z t X f 'Y h '', and X t Z f 'Y h '') to effectively describe the orientation of the humerus relative to the thorax during a movement involving a large horizontal abduction/adduction component: the tennis forehand drive. An optoelectronic system was used to record the movements of eight elite male players, each performing ten forehand drives. The occurrences of gimbal lock, phase angle discontinuity and incoherency in the time course of the three angles defining humerothoracic rotation were examined for each rotation sequence. Our results demonstrated that no single sequence effectively describes humerothoracic motion without discontinuities throughout the forehand motion. The humerothoracic joint angles can nevertheless be described without singularities when considering the backswing/forward-swing and the follow-through phases separately. Our findings stress that the sequence choice may have implications for the report and interpretation of 3D joint kinematics during large shoulder range of motion. Consequently, the use of Euler/Cardan angles to represent 3D orientation of the humerothoracic joint in sport tasks requires the evaluation of the rotation sequence regarding singularity occurrence before analysing the kinematic data, especially when the task involves a large shoulder range of motion in the horizontal plane.

  19. Cyclic fatigue resistance of RaCe and Mtwo rotary files in continuous rotation and reciprocating motion.

    Science.gov (United States)

    Vadhana, Sekar; SaravanaKarthikeyan, Balasubramanian; Nandini, Suresh; Velmurugan, Natanasabapathy

    2014-07-01

    The purpose of this study was to evaluate and compare the cyclic fatigue resistance of RaCe (FKG Dentaire, La Chaux-de-Fonds, Switzerland) and Mtwo (VDW, Munich, Germany) rotary files in continuous rotation and reciprocating motion. A total of 60 new rotary Mtwo and RaCe files (ISO size = 25, taper = 0.06, length = 25 mm) were selected and randomly divided into 4 groups (n = 15 each): Mtc (Mtwo NiTi files in continuous rotation), Rc (RaCe NiTi files in continuous rotation), Mtr (Mtwo NiTi files in reciprocating motion), and Rr (RaCe NiTi files in reciprocating motion). A cyclic fatigue testing device was fabricated with a 60° angle of curvature and a 5-mm radius. All instruments were rotated or reciprocated until fracture occurred. The time taken for each instrument to fracture and the length of the broken fragments were recorded. All the fractured files were analyzed under a scanning electron microscope to detect the mode of fracture. The Kolmogorov-Smirnov test was used to assess the normality of samples distribution, and statistical analysis was performed using the independent sample t test. The time taken for the instruments of the Mtr and Rr groups to fail under cyclic loading was significantly longer compared with the Mtc and Rc groups (P ductile mode of fracture. The length of the fractured segments was between 5 and 6 mm, which was not statistically significant among the experimental groups. Mtwo and RaCe rotary instruments showed a significantly higher cyclic fatigue resistance in reciprocating motion compared with continuous rotation motion. Copyright © 2014 American Association of Endodontists. Published by Elsevier Inc. All rights reserved.

  20. Rotational motions from the 2016, Central Italy seismic sequence, as observed by an underground ring laser gyroscope

    Science.gov (United States)

    Simonelli, A.; Igel, H.; Wassermann, J.; Belfi, J.; Di Virgilio, A.; Beverini, N.; De Luca, G.; Saccorotti, G.

    2018-05-01

    We present the analysis of rotational and translational ground motions from earthquakes recorded during October/November, 2016, in association with the Central Italy seismic-sequence. We use co-located measurements of the vertical ground rotation rate from a large ring laser gyroscope (RLG), and the three components of ground velocity from a broadband seismometer. Both instruments are positioned in a deep underground environment, within the Gran Sasso National Laboratories (LNGS) of the Istituto Nazionale di Fisica Nucleare (INFN). We collected dozens of events spanning the 3.5-5.9 Magnitude range, and epicentral distances between 30 km and 70 km. This data set constitutes an unprecedented observation of the vertical rotational motions associated with an intense seismic sequence at local distance. Under the plane wave approximation we process the data set in order to get an experimental estimation of the events back azimuth. Peak values of rotation rate (PRR) and horizontal acceleration (PGA) are markedly correlated, according to a scaling constant which is consistent with previous measurements from different earthquake sequences. We used a prediction model in use for Italy to calculate the expected PGA at the recording site, obtaining consequently predictions for PRR. Within the modeling uncertainties, predicted rotations are consistent with the observed ones, suggesting the possibility of establishing specific attenuation models for ground rotations, like the scaling of peak velocity and peak acceleration in empirical ground-motion prediction relationships. In a second step, after identifying the direction of the incoming wave-field, we extract phase velocity data using the spectral ratio of the translational and rotational components.. This analysis is performed over time windows associated with the P-coda, S-coda and Lg phase. Results are consistent with independent estimates of shear-wave velocities in the shallow crust of the Central Apennines.

  1. Rotation-Infall Motion around the Protostar IRAS 16293-2422 Traced by Water Maser Emission

    Science.gov (United States)

    Imai, Hiroshi; Iwata, Takahiro; Miyoshi, Makoto

    1999-08-01

    We made VLBI observations of the water maser emission associated with a protostar, IRAS 16293-2422, using the Kashima-Nobeyama Interferometer (KNIFE) and the Japanese domestic VLBI network (J-Net).\\footnote[2]. These distributions of water maser features showed the blue-shifted and red-shifted components separated in the north-south direction among three epochs spanning three years. The direction of the separation was perpendicular to the molecular outflow and parallel to the elongation of the molecular disk. These steady distributions were successfully modeled by a rotating-infalling disk with an outer radius of 100 AU around a central object with a mass of 0.3 MO . The local specific angular momentum of the disk was calculated to be 0.2-1.0times 10-3 km s-1 pc at a radius of 20-100 AU. This value is roughly equal to that of the disk of IRAS 00338+6312 in L1287 and those of the molecular disks around the protostars in the Taurus molecular cloud. The relatively large disk radius of about 100 AU traced by water maser emission suggests that impinging clumps onto the disk should be hotter than 200 K to excite the water maser emission. Mizusawa, Nobeyama, and Kagoshima stations are operated by staff members of National Astronomical Observatory of the Ministry of Education, Science, Sports and Culture. Kashima station is operated by staff members of Communications Research Laboratory of the Ministry of Posts and Telecomunications. The recent status of J-Net is seen in the WWW home page: http://www.nro.nao.ac.jp/\\ \\ miyaji/Jnet.

  2. High-resolution simulations of unstable cylindrical gravity currents undergoing wandering and splitting motions in a rotating system

    Science.gov (United States)

    Dai, Albert; Wu, Ching-Sen

    2018-02-01

    High-resolution simulations of unstable cylindrical gravity currents when wandering and splitting motions occur in a rotating system are reported. In this study, our attention is focused on the situation of unstable rotating cylindrical gravity currents when the ratio of Coriolis to inertia forces is larger, namely, 0.5 ≤ C ≤ 2.0, in comparison to the stable ones when C ≤ 0.3 as investigated previously by the authors. The simulations reproduce the major features of the unstable rotating cylindrical gravity currents observed in the laboratory, i.e., vortex-wandering or vortex-splitting following the contraction-relaxation motion, and good agreement is found when compared with the experimental results on the outrush radius of the advancing front and on the number of bulges. Furthermore, the simulations provide energy budget information which could not be attained in the laboratory. After the heavy fluid is released, the heavy fluid collapses and a contraction-relaxation motion is at work for approximately 2-3 revolutions of the system. During the contraction-relaxation motion of the heavy fluid, the unstable rotating cylindrical gravity currents behave similar to the stable ones. Towards the end of the contraction-relaxation motion, the dissipation rate in the system reaches a local minimum and a quasi-geostrophic equilibrium state is reached. After the quasi-geostrophic equilibrium state, vortex-wandering or vortex-splitting may occur depending on the ratio of Coriolis to inertia forces. The vortex-splitting process begins with non-axisymmetric bulges and, as the bulges grow, the kinetic energy increases at the expense of decreasing potential energy in the system. The completion of vortex-splitting is accompanied by a local maximum of dissipation rate and a local maximum of kinetic energy in the system. A striking feature of the unstable rotating cylindrical gravity currents is the persistent upwelling and downwelling motions, which are observed for both the

  3. Isolated assessment of translation or rotation severely underestimates the effects of subject motion in fMRI data.

    Directory of Open Access Journals (Sweden)

    Marko Wilke

    Full Text Available Subject motion has long since been known to be a major confound in functional MRI studies of the human brain. For resting-state functional MRI in particular, data corruption due to motion artefacts has been shown to be most relevant. However, despite 6 parameters (3 for translations and 3 for rotations being required to fully describe the head's motion trajectory between timepoints, not all are routinely used to assess subject motion. Using structural (n = 964 as well as functional MRI (n = 200 data from public repositories, a series of experiments was performed to assess the impact of using a reduced parameter set (translationonly and rotationonly versus using the complete parameter set. It could be shown that the usage of 65 mm as an indicator of the average cortical distance is a valid approximation in adults, although care must be taken when comparing children and adults using the same measure. The effect of using slightly smaller or larger values is minimal. Further, both translationonly and rotationonly severely underestimate the full extent of subject motion; consequently, both translationonly and rotationonly discard substantially fewer datapoints when used for quality control purposes ("motion scrubbing". Finally, both translationonly and rotationonly severely underperform in predicting the full extent of the signal changes and the overall variance explained by motion in functional MRI data. These results suggest that a comprehensive measure, taking into account all available parameters, should be used to characterize subject motion in fMRI.

  4. Isolated assessment of translation or rotation severely underestimates the effects of subject motion in fMRI data.

    Science.gov (United States)

    Wilke, Marko

    2014-01-01

    Subject motion has long since been known to be a major confound in functional MRI studies of the human brain. For resting-state functional MRI in particular, data corruption due to motion artefacts has been shown to be most relevant. However, despite 6 parameters (3 for translations and 3 for rotations) being required to fully describe the head's motion trajectory between timepoints, not all are routinely used to assess subject motion. Using structural (n = 964) as well as functional MRI (n = 200) data from public repositories, a series of experiments was performed to assess the impact of using a reduced parameter set (translationonly and rotationonly) versus using the complete parameter set. It could be shown that the usage of 65 mm as an indicator of the average cortical distance is a valid approximation in adults, although care must be taken when comparing children and adults using the same measure. The effect of using slightly smaller or larger values is minimal. Further, both translationonly and rotationonly severely underestimate the full extent of subject motion; consequently, both translationonly and rotationonly discard substantially fewer datapoints when used for quality control purposes ("motion scrubbing"). Finally, both translationonly and rotationonly severely underperform in predicting the full extent of the signal changes and the overall variance explained by motion in functional MRI data. These results suggest that a comprehensive measure, taking into account all available parameters, should be used to characterize subject motion in fMRI.

  5. Molecular dynamics simulation of the rotational order-disorder phase transition in calcite

    International Nuclear Information System (INIS)

    Kawano, Jun; Miyake, Akira; Shimobayashi, Norimasa; Kitamura, Masao

    2009-01-01

    Molecular dynamics (MD) simulation of calcite was carried out with the interatomic potential model based on ab initio calculations to elucidate the phase relations for calcite polymorphs and the mechanism of the rotational order-disorder transition of calcite at high temperature at the atomic scale. From runs of MD calculations with increasing temperature within a pressure range of 1 atm and 2 GPa, the transition of calcite with R3-barc symmetry into a high-temperature phase with R3-barm symmetry was reproduced. In the high-temperature R3-barm phase, CO 3 groups vibrate with large amplitudes either around the original positions in the R3-barc structure or around other positions rotated ± 60 deg., and their positions change continuously with time. Moreover, contrary to the suggestion of previous investigators, the motion of CO 3 groups is not two-dimensional. At 1 atm, the transition between R3-barc and R3-barm is first order in character. Upon increasing temperature at high pressure, however, first a first-order isosymmetric phase transition between the R3-barc phases occurs, which corresponds to the start of ± 120 deg. flipping of CO 3 groups. Then, at higher temperatures, the transition of R3-barc to R3-barm phases happens, which can be considered second order. This set of two types of transitions at elevated pressure can be characterized by the appearance of an 'intermediate' R3-barc phase between the stable region of calcite and the high-temperature R3-barm phase, which may correspond to the CaCO 3 -IV phase.

  6. SIGNATURES OF RELATIVISTIC HELICAL MOTION IN THE ROTATION MEASURES OF ACTIVE GALACTIC NUCLEUS JETS

    Energy Technology Data Exchange (ETDEWEB)

    Broderick, Avery E [Canadian Institute for Theoretical Astrophysics, 60 St. George Street, Toronto, ON M5S 3H8 (Canada); Loeb, Abraham [Institute for Theory and Computation, Harvard University, Center for Astrophysics, 60 Garden Street, Cambridge, MA 02138 (United States)

    2009-10-01

    Polarization has proven to be an invaluable tool for probing magnetic fields in relativistic jets. Maps of the intrinsic polarization vectors have provided the best evidence to date for uniform, toroidally dominated magnetic fields within jets. More recently, maps of the rotation measure (RM) in jets have for the first time probed the field geometry of the cool, moderately relativistic surrounding material. In most cases, clear signatures of the toroidal magnetic field are detected, corresponding to gradients in RM profiles transverse to the jet. However, in many objects, these profiles also display marked asymmetries that are difficult to explain in simple helical jet models. Furthermore, in some cases, the RM profiles are strongly frequency and/or time dependent. Here we show that these features may be naturally accounted for by including relativistic helical motion in the jet model. In particular, we are able to reproduce bent RM profiles observed in a variety of jets, frequency-dependent RM profile morphologies, and even the time dependence of the RM profiles of knots in 3C 273. Finally, we predict that some sources may show reversals in their RM profiles at sufficiently high frequencies, depending upon the ratio of the components of jet sheath velocity transverse and parallel to the jet. Thus, multi-frequency RM maps promise a novel way in which to probe the velocity structure of relativistic outflows.

  7. Rotational Spectrum of the Methyl Salicylate-Water Complex: the Missing Conformer and the Tunneling Motions

    Science.gov (United States)

    Ghosh, Supriya; Thomas, Javix; Xu, Yunjie; Jäger, Wolfgang

    2015-06-01

    Methyl salicylate is a naturally occurring organic ester produced by wintergreen and other plants. It is also found in many over-the-counter remedies, such as muscle ache creams. The rotational spectrum of the methyl salicylate monomer was reported previously, where the most stable, dominant conformer was identified. The methyl salicylate-water complex was first studied using fluorescence-detected infrared spectroscopy; only one monohydrate conformer was found in that work. In the present study, we employed both broadband chirped and cavity based Fourier transform microwave spectroscopy to examine the competition between intra- and intermolecular hydrogen-bonding interactions and possible large amplitude motions associated with the methyl group and the water subunit. In contrast to the previous infrared study, two monohydrate conformers were identified, with carbonyl O or hydroxyl O as the hydrogen bond acceptors. Detailed analyses of the observed hyperfine structures will be presented, as well as our efforts to extend the study to larger methyl salicylate hydration clusters. S. Melandri, B. M. Giuliano, A. Maris, L. B. Favero, P. Ottaviani, B. Velino, W. Caminati, J. Phys. Chem. A. 2007, 111, 9076. A. Mitsuzuka, A. Fujii, T. Ebata, N. Mikami, J. Phys. Chem. A 1998, 102, 9779.

  8. Rotation and migration of nanoparticles for heat transfer augmentation in nanofluids by molecular dynamics simulation

    Directory of Open Access Journals (Sweden)

    Wenzheng Cui

    2015-09-01

    Full Text Available Nanofluids are a new generation of high-efficiency refrigerant with abnormal increased thermal conductivity and convective heat transfer properties. In view of the paucity of research work on the contribution of nanoparticle Brownian motion for the thermal conductivity augmentation, the present paper carries out a series of MD simulations to explorer the order of magnitude of nanoparticle Brownian motion and discusses the effect of nanoparticle Brownian motion for thermal conductivity enhancement of nanofluids. Various influence factors including nanoparticle shapes, sizes, and materials are considered. The Brownian motion of nanoparticles is decomposed into rotation and migration and calculated by MD simulation. By means of Peclet number, the effect of nanoparticle Brownian motion for thermal conductivity enhancement of nanofluids is discussed.

  9. Resonant-enhanced spectroscopy of molecular rotations with a scanning tunneling microscope.

    Science.gov (United States)

    Natterer, Fabian Donat; Patthey, François; Brune, Harald

    2014-07-22

    We use rotational excitation spectroscopy with a scanning tunneling microscope to investigate the rotational properties of molecular hydrogen and its isotopes physisorbed on the surfaces of graphene and hexagonal boron nitride (h-BN), grown on Ni(111), Ru(0001), and Rh(111). The rotational excitation energies are in good agreement with ΔJ = 2 transitions of freely spinning p-H2 and o-D2 molecules. The variations of the spectral line shapes for H2 among the different surfaces can be traced back to a molecular resonance-mediated tunneling mechanism. Our data for H2/h-BN/Rh(111) suggest a local intrinsic gating on this surface due to lateral static dipoles. Spectra on a mixed monolayer of H2, HD, and D2 display all three J = 0 → 2 rotational transitions, irrespective of tip position, thus pointing to a multimolecule excitation, or molecular mobility in the physisorbed close-packed layer.

  10. A COMPARATIVE STUDY OF PASSIVE SHOULDER ROTATION RANGE OF MOTION, ISOMETRIC ROTATION STRENGTH AND SERVE SPEED BETWEEN ELITE TENNIS PLAYERS WITH AND WITHOUT HISTORY OF SHOULDER PAIN.

    Science.gov (United States)

    Moreno-Pérez, V; Elvira, Jll; Fernandez-Fernandez, J; Vera-Garcia, F J

    2018-02-01

    Glenohumeral internal rotation deficit and external rotation strength have been associated with the development of shoulder pain in overhead athletes. To examine the bilateral passive shoulder rotational range of motion (ROM), the isometric rotational strength and unilateral serve speed in elite tennis players with and without shoulder pain history (PH and NPH, respectively) and compare between dominant and non-dominant limbs and between groups. Cohort study. Fifty-eight elite tennis players were distributed into the PH group (n = 20) and the NPH group (n = 38). Serve velocity, dominant and non-dominant passive shoulder external and internal rotation (ER and IR) ROM, total arc of motion (TAM: the sum of IR and ER ROM), ER and IR isometric strength, bilateral deficits and ER/IR strength ratio were measured in both groups. Questionnaires were administered in order to classify characteristics of shoulder pain. The dominant shoulder showed significantly reduced IR ROM and TAM, and increased ER ROM compared to the non-dominant shoulder in both groups. Isometric ER strength and ER/IR strength ratio were significantly lower in the dominant shoulder in the PH group when compared with the NPH group. No significant differences between groups were found for serve speed. These data show specific adaptations in the IR, TAM and ER ROM in the dominant shoulder in both groups. Isometric ER muscle weakness and ER/IR strength ratio deficit appear to be associated with history of shoulder injuries in elite tennis players. It would be advisable for clinicians to use the present information to design injury prevention programs. 2.

  11. THE CONTRACTION OF OVERLYING CORONAL LOOP AND THE ROTATING MOTION OF A SIGMOID FILAMENT DURING ITS ERUPTION

    Energy Technology Data Exchange (ETDEWEB)

    Yan, X. L.; Qu, Z. Q.; Xue, Z. K.; Deng, L. H.; Ma, L.; Kong, D. F. [National Astronomical Observatories/Yunnan Astronomical Observatory, Chinese Academy of Sciences, Kunming 650011 (China); Pan, G. M. [College of Mathematics Physics and Information Engineering, Jiaxing University, Jiaxing 314001 (China); Liu, J. H. [Key Laboratory of Solar Activity, National Astronomical Observatories, Chinese Academy of Sciences, Beijing 100012 (China)

    2013-06-15

    We present an observation of overlying coronal loop contraction and rotating motion of the sigmoid filament during its eruption on 2012 May 22 observed by the Solar Dynamics Observatory (SDO). Our results show that the twist can be transported into the filament from the lower atmosphere to the higher atmosphere. The successive contraction of the coronal loops was due to a suddenly reduced magnetic pressure underneath the filament, which was caused by the rising of the filament. Before the sigmoid filament eruption, there was a counterclockwise flow in the photosphere at the right feet of the filament and the contraction loops and a convergence flow at the left foot of the filament. The hot and cool materials have inverse motion along the filament before the filament eruption. Moreover, two coronal loops overlying the filament first experienced brightening, expansion, and contraction successively. At the beginning of the rising and rotation of the left part of the filament, the second coronal loop exhibited rapid contraction. The top of the second coronal loop also showed counterclockwise rotation during the contraction process. After the contraction of the second loop, the left part of the filament rotated counterclockwise and expanded toward the right of NOAA AR 11485. During the filament expansion, the right part of the filament also exhibited counterclockwise rotation like a tornado.

  12. Design and experimental investigation of a magnetically coupled vibration energy harvester using two inverted piezoelectric cantilever beams for rotational motion

    International Nuclear Information System (INIS)

    Zou, Hong-Xiang; Zhang, Wen-ming; Li, Wen-Bo; Wei, Ke-Xiang; Gao, Qiu-Hua; Peng, Zhi-Ke; Meng, Guang

    2017-01-01

    Highlights: • A magnetically coupled two-degree-of-freedom harvester for rotation is proposed. • The electromechanical coupling model is developed and validated experimentally. • The harvester can generate high voltage at low rotating speeds. • The harvester can harvest vibration energy in multiple frequency bands. - Abstract: Energy can be harvested from rotational motion for powering wireless autonomous electronic devices. The paper presents a magnetically coupled two-degree-of-freedom vibration energy harvester for rotary motion applications. The design consists of two inverted piezoelectric cantilever beams whose free ends point to the rotating shaft. The centrifugal force of the inverted cantilever beam is beneficial to producing large amplitude in a low speed range. The electromechanical coupling dynamical model is developed by the energy method from Hamilton’s principle and validated experimentally. The experimental results indicate that the presented harvester is suitable for low speed rotation and can harvest vibration energy in multiple frequency bands. The first and second resonant behaviors of voltage can be obtained at 420 r/min and 550 r/min, and the average output powers are 564 μW and 535.3 μW, respectively.

  13. Chirality induction and protonation-induced molecular motions in helical molecular strands.

    Science.gov (United States)

    Kolomiets, Elena; Berl, Volker; Lehn, Jean-Marie

    2007-01-01

    The long oligopyridinedicarboxamide strand 9, containing 15 heterocyclic rings has been synthesized and its helical structure determined by X-ray crystallography. It was shown that the shorter analogue 6 displays induced circular dichroism and amplification of induced chirality upon dissolution in an optically active solvent, diethyl-L-tartrate. A novel class of helical foldamers was prepared, strands 14-16, based on two oligopyridine carboxamide segments linked through a L-tartaric acid derived spacer. These tartro strands display internal chirality induction as well as chirality amplification. NMR spectroscopy (on 8 and 9) and circular dichroism (on 16) studies show that the oligopyridine carboxamide strands undergo reversible unfolding/folding upon protonation. The protonation-induced unfolding has been confirmed by X-ray crystallographic determination of the molecular structure of the extended protonated heptameric form 8(+). The molecular-scale mechano-chemical motions of the protonation-induced structural switching consist of a change of the length of the molecule, from 6 angstroms (6, coiled form) to 29 angstroms (8(+), uncoiled form) for the heptamer and from 12.5 angstroms (9, coiled form, X-ray structure) to 57 angstroms (9(+), uncoiled form, from modeling) for the pentadecamer. Similar unfolding/folding motional processes take place in the L-tartro strands 15 and 16 upon protonation/deprotonation, with loss of helicity-induced circular dichroism on unfolding as shown for the protonated form 16(+).

  14. Optimization of voltage output of energy harvesters with continuous mechanical rotation extracted from human motion (Conference Presentation)

    Science.gov (United States)

    Rashid, Evan; Hamidi, Armita; Tadesse, Yonas

    2017-04-01

    With increasing popularity of portable devices for outdoor activities, portable energy harvesting devices are coming into spot light. The next generation energy harvester which is called hybrid energy harvester can employ more than one mechanism in a single device to optimize portion of the energy that can be harvested from any source of waste energy namely motion, vibration, heat and etc. In spite of few recent attempts for creating hybrid portable devices, the level of output energy still needs to be improved with the intention of employing them in commercial electronic systems or further applications. Moreover, implementing a practical hybrid energy harvester in different application for further investigation is still challenging. This proposal is projected to incorporate a novel approach to maximize and optimize the voltage output of hybrid energy harvesters to achieve a greater conversion efficiency normalized by the total mass of the hybrid device than the simple arithmetic sum of the individual harvesting mechanisms. The energy harvester model previously proposed by Larkin and Tadesse [1] is used as a baseline and a continuous unidirectional rotation is incorporated to maximize and optimize the output. The device harvest mechanical energy from oscillatory motion and convert it to electrical energy through electromagnetic and piezoelectric systems. The new designed mechanism upgrades the device in a way that can harvest energy from both rotational and linear motions by using magnets. Likewise, the piezoelectric section optimized to harvest at least 10% more energy. To the end, the device scaled down for tested with different sources of vibrations in the immediate environment, including machinery operation, bicycle, door motion while opening and closing and finally, human motions. Comparing the results from literature proved that current device has capability to be employed in commercial small electronic devices for enhancement of battery usage or as a backup

  15. Rotational Raman scattering using molecular nitrogen gas for calibration of Thomson-scattering apparatus

    International Nuclear Information System (INIS)

    Yamauchi, Toshihiko; Nakazawa, Ichiro

    1987-01-01

    Anti-Stokes rotational Raman lines in molecular nitrogen gas were used for the calibration of Thomson-scattering apparatus. It was found that molecular nitrogen gas is suitable for a vessel having strong stray light. The polarization ratio was 0.16 using linear-polarized laser light. (author)

  16. Femtosecond two-dimensional spectroscopy of molecular motion in liquids

    NARCIS (Netherlands)

    Steffen, T; Duppen, K.

    1996-01-01

    Intermolecular motion in CS2 and benzene is investigated by femtosecond nonresonant four- and six-wave mixing. Impulsive stimulated six-wave mixing yields new information on dephasing of coherent nuclear motion, not accessible from four-wave mixing experiments. The results cannot be modeled by two

  17. Poisson equations of rotational motion for a rigid triaxial body with application to a tumbling artificial satellite

    Science.gov (United States)

    Liu, J. J. F.; Fitzpatrick, P. M.

    1975-01-01

    A mathematical model is developed for studying the effects of gravity gradient torque on the attitude stability of a tumbling triaxial rigid satellite. Poisson equations are used to investigate the rotation of the satellite (which is in elliptical orbit about an attracting point mass) about its center of mass. An averaging method is employed to obtain an intermediate set of differential equations for the nonresonant, secular behavior of the osculating elements which describe the rotational motions of the satellite, and the averaged equations are then integrated to obtain long-term secular solutions for the osculating elements.

  18. The analysis of influence of field of co-rotation on motion of submicronic particles in the Earth's plasmasphere

    Science.gov (United States)

    Yakovlev, A. B.

    2018-05-01

    The analysis of the motion of micro-particles with radii of several dozens of nanometers in the Earth's plasmasphere has confirmed that the earlier proved statement about conservation of the form for an orbit of a particle with constant electric charge which moves in superposition of the central gravitational field and the field of a magnetic dipole is true also for the case of a quasi-equilibrium electric charge. For a wide range of altitudes and the sizes of micro-particles other forces that act on the charged grain make considerably smaller impact on its motion. On the basis of numerical simulation it has been shown that for motion in an equatorial plane the field of co-rotation leads to very small monotonous growth of the semimajor axis and an orbit eccentricity, and for not-equatorial orbits there are fluctuations of the semimajor axis, an eccentricity and an inclination of an orbit with the period that considerably exceeds the period of orbital motion. In this paper, on the basis of the analysis of the canonical equations of the motion of a micro-particle in superposition of the central gravitational field and the field of co-rotation the explanation of the time dependences obtained numerically for the basic characteristics of an orbit of a micro-particle is proposed.

  19. Rotational Response of Toe-Restrained Retaining Walls to Earthquake Ground Motions

    National Research Council Canada - National Science Library

    Ebeling, Robert M; White, Barry C

    2006-01-01

    .... The PC software CorpsWallRotate (sometimes referred to as CWRotate) was developed to perform an analysis of permanent wall rotation for each proposed retaining wall section to a user-specified earthquake acceleration time-history...

  20. Prosthesis alignment affects axial rotation motion after total knee replacement: a prospective in vivo study combining computed tomography and fluoroscopic evaluations

    Directory of Open Access Journals (Sweden)

    Harman Melinda K

    2012-10-01

    Full Text Available Abstract Background Clinical consequences of alignment errors in total knee replacement (TKR have led to the rigorous evaluation of surgical alignment techniques. Rotational alignment in the transverse plane has proven particularly problematic, with errors due to component malalignment relative to bone anatomic landmarks and an overall mismatch between the femoral and tibial components’ relative positions. Ranges of nominal rotational alignment are not well defined, especially for the tibial component and for relative rotational mismatch, and some studies advocate the use of mobile-bearing TKR to accommodate the resulting small rotation errors. However, the relationships between prosthesis rotational alignment and mobile-bearing polyethylene insert motion are poorly understood. This prospective, in vivo study evaluates whether component malalignment and mismatch affect axial rotation motions during passive knee flexion after TKR. Methods Eighty patients were implanted with mobile-bearing TKR. Rotational alignment of the femoral and tibial components was measured from postoperative CT scans. All TKR were categorized into nominal or outlier groups based on defined norms for surgical rotational alignment relative to bone anatomic landmarks and relative rotational mismatch between the femoral and tibial components. Axial rotation motion of the femoral, tibial and polyethylene bearing components was measured from fluoroscopic images acquired during passive knee flexion. Results Axial rotation motion was generally accomplished in two phases, dominated by polyethylene bearing rotation on the tibial component in early to mid-flexion and then femoral component rotation on the polyethylene articular surface in later flexion. Opposite rotations of the femur-bearing and bearing-baseplate articulations were evident at flexion greater than 80°. Knees with outlier alignment had lower magnitudes of axial rotation and distinct transitions from external to

  1. Phosphorescence Control Mediated by Molecular Rotation and Aurophilic Interactions in Amphidynamic Crystals of 1,4-Bis[tri-(p-fluorophenyl)phosphane-gold(I)-ethynyl]benzene.

    Science.gov (United States)

    Jin, Mingoo; Chung, Tim S; Seki, Tomohiro; Ito, Hajime; Garcia-Garibay, Miguel A

    2017-12-13

    Here we present a structural design aimed at the control of phosphorescence emission as the result of changes in molecular rotation in a crystalline material. The proposed strategy includes the use of aurophilic interactions, both as a crystal engineering tool and as a sensitive emission probe, and the use of a dumbbell-shaped architecture intended to create a low packing density region that permits the rotation of a central phenylene. Molecular rotor 1, with a central 1,4-diethynylphenylene rotator linked to two gold(I) triphenylphosphane complexes, was prepared and its structure confirmed by single-crystal X-ray diffraction, which revealed chains mediated by dimeric aurophilic interactions. We showed that green-emitting crystals exhibit reversible luminescent color changes between 298 and 193 K, which correlate with changes in rotational motion determined by variable-temperature solid-state 2 H NMR spin-echo experiments. Fast two-fold rotation with a frequency of ca. 4.00 MHz (τ = 0.25 μs) at 298 K becomes essentially static below 193 K as emission steadily changes from green to yellow in this temperature interval. A correlation between phosphorescence lifetimes and rotational frequencies is interpreted in terms of conformational changes arising from rotation of the central phenylene, which causes a change in electronic communication between the gold-linked rotors, as suggested by DFT studies. These results and control experiments with analogue 2, possessing a hindered tetramethylphenylene that is unable to rotate in the crystal, suggest that the molecular rotation can be a useful tool for controlling luminescence in the crystalline state.

  2. CHROMOSPHERIC MASS MOTIONS AND INTRINSIC SUNSPOT ROTATIONS FOR NOAA ACTIVE REGIONS 10484, 10486, AND 10488 USING ISOON DATA

    International Nuclear Information System (INIS)

    Hardersen, Paul S.; Balasubramaniam, K. S.; Shkolyar, Svetlana

    2013-01-01

    This work utilizes Improved Solar Observing Optical Network continuum (630.2 nm) and Hα (656.2 nm) data to: (1) detect and measure intrinsic sunspot rotations occurring in the photosphere and chromosphere, (2) identify and measure chromospheric filament mass motions, and (3) assess any large-scale photospheric and chromospheric mass couplings. Significant results from 2003 October 27-29, using the techniques of Brown et al., indicate significant counter-rotation between the two large sunspots in NOAA AR 10486 on October 29, as well as discrete filament mass motions in NOAA AR 10484 on October 27 that appear to be associated with at least one C-class solar flare

  3. Agradient velocity, vortical motion and gravity waves in a rotating shallow-water model

    Science.gov (United States)

    Sutyrin Georgi, G.

    2004-07-01

    A new approach to modelling slow vortical motion and fast inertia-gravity waves is suggested within the rotating shallow-water primitive equations with arbitrary topography. The velocity is exactly expressed as a sum of the gradient wind, described by the Bernoulli function,B, and the remaining agradient part, proportional to the velocity tendency. Then the equation for inverse potential vorticity,Q, as well as momentum equations for agradient velocity include the same source of intrinsic flow evolution expressed as a single term J (B, Q), where J is the Jacobian operator (for any steady state J (B, Q) = 0). Two components of agradient velocity are responsible for the fast inertia-gravity wave propagation similar to the traditionally used divergence and ageostrophic vorticity. This approach allows for the construction of balance relations for vortical dynamics and potential vorticity inversion schemes even for moderate Rossby and Froude numbers assuming the characteristic value of |J(B, Q)| = to be small. The components of agradient velocity are used as the fast variables slaved to potential vorticity that allows for diagnostic estimates of the velocity tendency, the direct potential vorticity inversion with the accuracy of 2 and the corresponding potential vorticity-conserving agradient velocity balance model (AVBM). The ultimate limitations of constructing the balance are revealed in the form of the ellipticity condition for balanced tendency of the Bernoulli function which incorporates both known criteria of the formal stability: the gradient wind modified by the characteristic vortical Rossby wave phase speed should be subcritical. The accuracy of the AVBM is illustrated by considering the linear normal modes and coastal Kelvin waves in the f-plane channel with topography.

  4. Shoulder Dynamic Control Ratio and Rotation Range of Motion in Female Junior Elite Handball Players and Controls.

    Science.gov (United States)

    van Cingel, Robert; Habets, Bas; Willemsen, Linn; Staal, Bart

    2018-03-01

    To compare glenohumeral range of motion and shoulder rotator muscle strength in healthy female junior elite handball players and controls. Cross-sectional case-control study. Sports medical center. Forty elite female handball players and 30 controls active in nonoverhead sports participated in this study. Passive external rotator (ER), internal rotator (IR), and total range of motion (TROM) of the dominant and nondominant arm were examined with a goniometer. An isokinetic dynamometer was used to evaluate concentric and eccentric rotator muscle strength at 60 and 120 degrees/s with dynamic control ratio (DCR = ERecc:IRcon) as the main outcome parameter. Except for the ER range of motion in the nondominant arm, no significant differences were found between groups for IR, ER of the dominant arm, and the TROM. Within the handball group, the side-to-side difference for IR of the dominant arm was -1.4 degrees. The ER and the TROM of the dominant arm were significantly larger, 6.3 and 4.9 degrees, respectively. For both groups, the DCR values were above 1 and no significant differences were found between the dominant and nondominant arm. The DCR values in the handball group were significantly lower than in the control group. Based on the adopted definitions for muscle imbalance, glenohumeral internal range of motion deficit and TROM deficit our elite female handball players seem not at risk for shoulder injuries. Prospective studies are needed to support the belief that a DCR below 1 places the shoulder at risk for injury.

  5. Measurement and Analysis of Rotational Energy of Nitrogen Molecular Beam by REMPI

    International Nuclear Information System (INIS)

    Mori, H.; Yamaguchi, H.; Kataoka, K.; Sugiyama, N.; Ide, K.; Niimi, T.

    2008-01-01

    Molecular beams are powerful tools for diagnoses of solid surfaces and gas-surface interaction tests. Unfortunately, there are very few reports about experimental analysis of internal energy distribution (e.g. rotational energy) of molecular beams of diatomic or polyatomic molecules, because measurement of internal energy distribution is very difficult. Spectroscopic measurement techniques based on resonantly enhanced multiphoton ionization (REMPI) is very powerful for measurement in highly rarefied gas flows. In this study, the REMPI method is applied to measurement of rotational energy distribution of nitrogen molecular beams. The REMPI spectrum of the molecular beam indicates the rotational temperature higher than the translational temperature of 7.2 K estimated by assuming isentropic flows. The O and P branches of the REMPI spectrum correspond to the rotational temperature of 30 K, but the S branch of the spectrum deviates from that at 30 K. It seems to be because the non-equilibrium rotational energy distribution of the molecular beam deviates from the Boltzmann distribution.

  6. Discovery of a new motion mechanism of biomotors similar to the earth revolving around the sun without rotation

    International Nuclear Information System (INIS)

    Guo, Peixuan; Schwartz, Chad; Haak, Jeannie; Zhao, Zhengyi

    2013-01-01

    Biomotors have been classified into linear and rotational motors. For 35 years, it has been popularly believed that viral dsDNA-packaging apparatuses are pentameric rotation motors. Recently, a third class of hexameric motor has been found in bacteriophage phi29 that utilizes a mechanism of revolution without rotation, friction, coiling, or torque. This review addresses how packaging motors control dsDNA one-way traffic; how four electropositive layers in the channel interact with the electronegative phosphate backbone to generate four steps in translocating one dsDNA helix; how motors resolve the mismatch between 10.5 bases and 12 connector subunits per cycle of revolution; and how ATP regulates sequential action of motor ATPase. Since motors with all number of subunits can utilize the revolution mechanism, this finding helps resolve puzzles and debates concerning the oligomeric nature of packaging motors in many phage systems. This revolution mechanism helps to solve the undesirable dsDNA supercoiling issue involved in rotation. - Highlights: • New motion mechanism of revolution without rotation found for phi29 DNA packaging. • Revolution motor finding expands classical linear and rotation biomotor classes. • Revolution motors transport dsDNA unidirectionally without supercoiling. • New mechanism solves many puzzles, mysteries, and debates in biomotor studies. • Motors with all numbers of subunits can utilize the revolution mechanism

  7. Discovery of a new motion mechanism of biomotors similar to the earth revolving around the sun without rotation

    Energy Technology Data Exchange (ETDEWEB)

    Guo, Peixuan, E-mail: peixuan.guo@uky.edu; Schwartz, Chad; Haak, Jeannie; Zhao, Zhengyi

    2013-11-15

    Biomotors have been classified into linear and rotational motors. For 35 years, it has been popularly believed that viral dsDNA-packaging apparatuses are pentameric rotation motors. Recently, a third class of hexameric motor has been found in bacteriophage phi29 that utilizes a mechanism of revolution without rotation, friction, coiling, or torque. This review addresses how packaging motors control dsDNA one-way traffic; how four electropositive layers in the channel interact with the electronegative phosphate backbone to generate four steps in translocating one dsDNA helix; how motors resolve the mismatch between 10.5 bases and 12 connector subunits per cycle of revolution; and how ATP regulates sequential action of motor ATPase. Since motors with all number of subunits can utilize the revolution mechanism, this finding helps resolve puzzles and debates concerning the oligomeric nature of packaging motors in many phage systems. This revolution mechanism helps to solve the undesirable dsDNA supercoiling issue involved in rotation. - Highlights: • New motion mechanism of revolution without rotation found for phi29 DNA packaging. • Revolution motor finding expands classical linear and rotation biomotor classes. • Revolution motors transport dsDNA unidirectionally without supercoiling. • New mechanism solves many puzzles, mysteries, and debates in biomotor studies. • Motors with all numbers of subunits can utilize the revolution mechanism.

  8. Effects of deformability and thermal motion of lipid membrane on electroporation: By molecular dynamics simulations

    KAUST Repository

    Sun, Sheng; Yin, Guangyao; Lee, Yi-Kuen; Wong, Joseph T.Y.; Zhang, Tong-Yi

    2011-01-01

    Effects of mechanical properties and thermal motion of POPE lipid membrane on electroporation were studied by molecular dynamics simulations. Among simulations in which specific atoms of lipids were artificially constrained at their equilibrium

  9. Jumping, Rotating, and Flapping: The Atomic-Scale Motion of Thiophene on Cu(111).

    Science.gov (United States)

    Lechner, Barbara A J; Sacchi, Marco; Jardine, Andrew P; Hedgeland, Holly; Allison, William; Ellis, John; Jenkins, Stephen J; Dastoor, Paul C; Hinch, B J

    2013-06-06

    Self-assembled monolayers of sulfur-containing heterocycles and linear oligomers containing thiophene groups have been widely employed in organic electronic applications. Here, we investigate the dynamics of isolated thiophene molecules on Cu(111) by combining helium spin-echo (HeSE) spectroscopy with density functional theory calculations. We show that the thiophene/Cu(111) system displays a rich array of aperiodic dynamical phenomena that include jump diffusion between adjacent atop sites over a 59-62 meV barrier and activated rotation around a sulfur-copper anchor, two processes that have been observed previously for related systems. In addition, we present experimental evidence for a new, weakly activated process, the flapping of the molecular ring. Repulsive inter-adsorbate interactions and an exceptionally high friction coefficient of 5 ± 2 ps(-1) are also observed. These experiments demonstrate the versatility of the HeSE technique, and the quantitative information extracted in a detailed analysis provides an ideal benchmark for state-of-the-art theoretical techniques including nonlocal adsorbate-substrate interactions.

  10. Nuclear magnetic resonance in solids: evolution of spin temperature under multipulse irradiation and high symmetry molecular motions

    International Nuclear Information System (INIS)

    Quiroga, Luis

    1982-01-01

    In a first part, autocorrelation functions are calculated taking into account the symmetry of molecular motions by group theoretical techniques. This very general calculation method is then used to evaluate the NMR spin-lattice relaxation times T 1 and T 1 p as a function of the relative orientations of the magnetic field, the crystal and the rotation axis, in particular for cyclic, dihedral and cubic groups. Models of molecular reorientations such as jumps between a finite number of allowed orientations, rotational diffusion and superimposed reorientations are all investigated with the same formalism. In part two, the effect of the coherent excitation of spins, by multipulse sequences of the WHH-4 type, on the evolution of the heat capacity and spin temperature of the dipolar reservoir is analysed. It is shown both theoretically and experimentally that adiabatic (reversible) reduction of the dipolar Hamiltonian and its spin temperature is obtained when the amplitude of pulses (rotation angle) is slowly raised. The sudden switching on and off of the HW-8 sequence is then shown to lead to the same reversible reduction in a shorter time. It is also shown that, by this way, sensibility and selectivity of double resonance measurements of weak gyromagnetic ratio nuclei are strongly increased. This is experimentally illustrated in some cases. (author) [fr

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

    Science.gov (United States)

    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).

  12. Translational-rotational interaction in dynamics and thermodynamics of 2D atomic crystal with molecular impurity

    International Nuclear Information System (INIS)

    Antsygina, T.N.; Poltavskaya, M.I.; Chishko, K.A.

    2003-01-01

    The interaction between the rotational degrees of freedom of a diatomic molecular impurity and the phonon excitations of a two-dimensional atomic matrix commensurate with a substrate is investigated theoretically. It is shown, that the translational-rotational interaction changes the form of the rotational kinetic energy operator as compared to the corresponding expression for a free rotator, and also renormalized the parameters of the crystal field without change in its initial form. The contribution of the impurity rotational degrees of freedom to the low-temperature heat capacity for a dilute solution of diatomic molecules in an atomic two-dimensional matrix is calculated. The possibility of experimental observation of the effects obtained is discussed

  13. Molecular resonances in 28SI + 28Si - Wobbling motions observed by angular correlation measurements

    International Nuclear Information System (INIS)

    Uegaki, E.; Abe, Y.

    2014-01-01

    High-spin resonances observed in 28 Si+ 28 Si collisions are studied with a dinuclear molecular model. At high spins, a stable dinuclear configuration of the oblate-oblate system ( 28 Si+ 28 Si) is found to be an equator-equator (E-E) touching one. Normal modes have been investigated around the equilibrium, which are expected to be an origin of a large number of the resonances observed. Analyses of physical quantities are made and compared with the recent experimental data measured at Strasbourg. Since the E-E configuration is slightly triaxial, rotations of the total system induce mixing of K quantum numbers, called wobbling motion, which clearly explains the particle-γ angular correlations observed as well as the misalignments observed in the angular distributions, in a simple and natural way. Furthermore, predictions are given for the angular correlations of the wobbling excited states. The importance of the angular correlation measurements is stressed, which provide identification of the dinuclear configurations by spin orientations of the constituent nuclei 28 Si. (authors)

  14. Algebraic descriptions of nuclear and molecular rotation-vibration spectra

    International Nuclear Information System (INIS)

    Roosmalen, O.S. van.

    1982-01-01

    The application of algebraic models to the description of rotational and vibrational degrees of freedom of nuclei and molecules are discussed. Simple model Hamiltonians are shown to give good agreement with the energy spectra of diatomic molecules and nuclei. Some formal aspects of path integral methods for many-boson systems are treated. The two representations for the quantum mechanical propagator are compared and appear to be identical in leading order in 1/N (N is the number of bosons). Approximations for both are static and dynamic problems are discussed. Applications of mean field techniques are also treated. A description of tri- and tetra-atomic molecules in terms of a U(4)xU(4) and U(4)xU(4)xU(4) group structure is given. Linear molecules appear to correspond with symmetries of O(4) type. S-matrix elements are calculated to test mean field methods, and the results compared with exact calculations. (Auth.)

  15. Rotational motions from the 2016, Central Italy seismic sequence, as observed by an underground ring laser gyroscope

    Science.gov (United States)

    Simonelli, Andreino; Belfi, Jacopo; Beverini, Nicolò; Di Virgilio, Angela; Maccioni, Enrico; De Luca, Gaetano; Saccorotti, Gilberto; Wassermann, Joachim; Igel, Heiner

    2017-04-01

    We present analyses of rotational and translational ground motions from earthquakes recorded during October-November, 2016, in association with the Central Italy seismic-sequence. We use co-located measurements of the vertical ground rotation rate from a large ring laser gyroscope (RLG), and the three components of ground velocity from a broadband seismometer. Both instruments are positioned in a deep underground environment, within the Gran Sasso National Laboratories (LNGS) of the Istituto Nazionale di Fisica Nucleare (INFN). We collected dozen of events spanning the 3.5-5.9 Magnitude range, and epicentral distances between 40 km and 80 km. This data set constitutes an unprecedented observation of the vertical rotational motions associated with an intense seismic sequence at local distance. In theory - assuming plane wave propagation - the ratio between the vertical rotation rate and the transverse acceleration permits, in a single station approach, the estimation of apparent phase velocity in the case of SH arrivals or real phase velocity in the case of Love surface waves. This is a standard approach for the analysis of earthquakes at teleseismic distances, and the results reported by the literature are compatible with the expected phase velocities from the PREM model. Here we extend the application of the same approach to local events, thus exploring higher frequency ranges and larger rotation rate amplitudes. We use a novel approach to joint rotation/acceleration analysis based on the continuous wavelet transform (CWT). Wavelet coherence (WTC) is used as a filter for identifying those regions of the time-period plane where the rotation rate and transverse acceleration signals exhibit significant coherence. This allows retrieving estimates of phase velocities over the period range spanned by correlated arrivals. Coherency among ground rotation and translation is also observed throughout the coda of the P-wave arrival, an observation which is interpreted in

  16. PELVIC ROTATION AND LOWER EXTREMITY MOTION WITH TWO DIFFERENT FRONT FOOT DIRECTIONS IN THE TENNIS BACKHAND GROUNDSTROKE

    Directory of Open Access Journals (Sweden)

    Sayumi Iwamoto

    2013-06-01

    Full Text Available When a tennis player steps forward to hit a backhand groundstroke in closed stance, modifying the direction of the front foot relative to the net may reduce the risk of ankle injury and increase performance. This study evaluated the relationship between pelvic rotation and lower extremity movement during the backhand groundstroke when players stepped with toes parallel to the net (Level or with toes pointed towards the net (Net. High school competitive tennis players (eleven males and seven females, 16.8 ± 0.8 years, all right- handed performed tennis court tests comprising five maximum speed directional runs to the court intersection line to hit an imaginary ball with forehand or backhand swings. The final backhand groundstroke for each player at the backcourt baseline was analyzed. Pelvic rotation and lower extremity motion were quantified using 3D video analysis from frontal and sagittal plane camera views reconstructed to 3D using DLT methods. Plantar flexion of ankle and supination of the front foot were displayed for both Net and Level groups during the late phase of the front foot step. The timings of the peak pelvis rotational velocity and peak pelvis rotational acceleration showed different pattern for Net and Level groups. The peak timing of the pelvis rotational velocity of the Level group occurred during the late phase of the step, suggesting an increase in the risk of inversion ankle sprain and a decrease in stroke power compared to the Net group

  17. Modeling direction discrimination thresholds for yaw rotations around an earth-vertical axis for arbitrary motion profiles.

    Science.gov (United States)

    Soyka, Florian; Giordano, Paolo Robuffo; Barnett-Cowan, Michael; Bülthoff, Heinrich H

    2012-07-01

    Understanding the dynamics of vestibular perception is important, for example, for improving the realism of motion simulation and virtual reality environments or for diagnosing patients suffering from vestibular problems. Previous research has found a dependence of direction discrimination thresholds for rotational motions on the period length (inverse frequency) of a transient (single cycle) sinusoidal acceleration stimulus. However, self-motion is seldom purely sinusoidal, and up to now, no models have been proposed that take into account non-sinusoidal stimuli for rotational motions. In this work, the influence of both the period length and the specific time course of an inertial stimulus is investigated. Thresholds for three acceleration profile shapes (triangular, sinusoidal, and trapezoidal) were measured for three period lengths (0.3, 1.4, and 6.7 s) in ten participants. A two-alternative forced-choice discrimination task was used where participants had to judge if a yaw rotation around an earth-vertical axis was leftward or rightward. The peak velocity of the stimulus was varied, and the threshold was defined as the stimulus yielding 75 % correct answers. In accordance with previous research, thresholds decreased with shortening period length (from ~2 deg/s for 6.7 s to ~0.8 deg/s for 0.3 s). The peak velocity was the determining factor for discrimination: Different profiles with the same period length have similar velocity thresholds. These measurements were used to fit a novel model based on a description of the firing rate of semi-circular canal neurons. In accordance with previous research, the estimates of the model parameters suggest that velocity storage does not influence perceptual thresholds.

  18. The motion of an arbitrarily rotating spherical projectile and its application to ball games

    Science.gov (United States)

    Robinson, Garry; Robinson, Ian

    2013-07-01

    In this paper the differential equations which govern the motion of a spherical projectile rotating about an arbitrary axis in the presence of an arbitrary ‘wind’ are developed. Three forces are assumed to act on the projectile: (i) gravity, (ii) a drag force proportional to the square of the projectile's velocity and in the opposite direction to this velocity and (iii) a lift or ‘Magnus’ force also assumed to be proportional to the square of the projectile's velocity and in a direction perpendicular to both this velocity and the angular velocity vector of the projectile. The problem has been coded in Matlab and some illustrative model trajectories are presented for ‘ball-games’, specifically golf and cricket, although the equations could equally well be applied to other ball-games such as tennis, soccer or baseball. Spin about an arbitrary axis allows for the treatment of situations where, for example, the spin has a component about the direction of travel. In the case of a cricket ball the subtle behaviour of so-called ‘drift’, particularly ‘late drift’, and also ‘dip’, which may be produced by a slow bowler's off or leg-spin, are investigated. It is found that the trajectories obtained are broadly in accord with those observed in practice. We envisage that this paper may be useful in two ways: (i) for its inherent scientific value as, to the best of our knowledge, the fundamental equations derived here have not appeared in the literature and (ii) in cultivating student interest in the numerical solution of differential equations, since so many of them actively participate in ball-games, and they will be able to compare their own practical experience with the overall trends indicated by the numerical results. As the paper presents equations which can be further extended, it may be of interest to research workers. However, since only the most basic principles of fundamental mechanics are employed, it should be well within the grasp of first

  19. The motion of an arbitrarily rotating spherical projectile and its application to ball games

    International Nuclear Information System (INIS)

    Robinson, Garry; Robinson, Ian

    2013-01-01

    In this paper the differential equations which govern the motion of a spherical projectile rotating about an arbitrary axis in the presence of an arbitrary ‘wind’ are developed. Three forces are assumed to act on the projectile: (i) gravity, (ii) a drag force proportional to the square of the projectile's velocity and in the opposite direction to this velocity and (iii) a lift or ‘Magnus’ force also assumed to be proportional to the square of the projectile's velocity and in a direction perpendicular to both this velocity and the angular velocity vector of the projectile. The problem has been coded in Matlab and some illustrative model trajectories are presented for ‘ball-games’, specifically golf and cricket, although the equations could equally well be applied to other ball-games such as tennis, soccer or baseball. Spin about an arbitrary axis allows for the treatment of situations where, for example, the spin has a component about the direction of travel. In the case of a cricket ball the subtle behaviour of so-called ‘drift’, particularly ‘late drift’, and also ‘dip’, which may be produced by a slow bowler's off or leg-spin, are investigated. It is found that the trajectories obtained are broadly in accord with those observed in practice. We envisage that this paper may be useful in two ways: (i) for its inherent scientific value as, to the best of our knowledge, the fundamental equations derived here have not appeared in the literature and (ii) in cultivating student interest in the numerical solution of differential equations, since so many of them actively participate in ball-games, and they will be able to compare their own practical experience with the overall trends indicated by the numerical results. As the paper presents equations which can be further extended, it may be of interest to research workers. However, since only the most basic principles of fundamental mechanics are employed, it should be well within the grasp of first

  20. Ultrafast Excited State Dynamics in Molecular Motors : Coupling of Motor Length to Medium Viscosity

    NARCIS (Netherlands)

    Conyard, Jamie; Stacko, Peter; Chen, Jiawen; McDonagh, Sophie; Hall, Christopher R.; Laptenok, Sergey P.; Browne, Wesley R.; Feringa, Ben L.; Meech, Stephen R.

    2017-01-01

    Photochemically driven molecular motors convert the energy of incident radiation to intramolecular rotational motion. The motor molecules considered here execute four step unidirectional rotational motion. This comprises a pair of successive light induced isomerizations to a metastable state

  1. Controlling Motion at the Nanoscale: Rise of the Molecular Machines.

    Science.gov (United States)

    Abendroth, John M; Bushuyev, Oleksandr S; Weiss, Paul S; Barrett, Christopher J

    2015-08-25

    As our understanding and control of intra- and intermolecular interactions evolve, ever more complex molecular systems are synthesized and assembled that are capable of performing work or completing sophisticated tasks at the molecular scale. Commonly referred to as molecular machines, these dynamic systems comprise an astonishingly diverse class of motifs and are designed to respond to a plethora of actuation stimuli. In this Review, we outline the conditions that distinguish simple switches and rotors from machines and draw from a variety of fields to highlight some of the most exciting recent examples of opportunities for driven molecular mechanics. Emphasis is placed on the need for controllable and hierarchical assembly of these molecular components to display measurable effects at the micro-, meso-, and macroscales. As in Nature, this strategy will lead to dramatic amplification of the work performed via the collective action of many machines organized in linear chains, on functionalized surfaces, or in three-dimensional assemblies.

  2. Vection is the main contributor to motion sickness induced by visual yaw rotation: Implications for conflict and eye movement theories.

    Directory of Open Access Journals (Sweden)

    Suzanne A E Nooij

    Full Text Available This study investigated the role of vection (i.e., a visually induced sense of self-motion, optokinetic nystagmus (OKN, and inadvertent head movements in visually induced motion sickness (VIMS, evoked by yaw rotation of the visual surround. These three elements have all been proposed as contributing factors in VIMS, as they can be linked to different motion sickness theories. However, a full understanding of the role of each factor is still lacking because independent manipulation has proven difficult in the past. We adopted an integrative approach to the problem by obtaining measures of potentially relevant parameters in four experimental conditions and subsequently combining them in a linear mixed regression model. To that end, participants were exposed to visual yaw rotation in four separate sessions. Using a full factorial design, the OKN was manipulated by a fixation target (present/absent, and vection strength by introducing a conflict in the motion direction of the central and peripheral field of view (present/absent. In all conditions, head movements were minimized as much as possible. Measured parameters included vection strength, vection variability, OKN slow phase velocity, OKN frequency, the number of inadvertent head movements, and inadvertent head tilt. Results show that VIMS increases with vection strength, but that this relation varies among participants (R2 = 0.48. Regression parameters for vection variability, head and eye movement parameters were not significant. These results may seem to be in line with the Sensory Conflict theory on motion sickness, but we argue that a more detailed definition of the exact nature of the conflict is required to fully appreciate the relationship between vection and VIMS.

  3. Improved finite-source inversion through joint measurements of rotational and translational ground motions: a numerical study

    Science.gov (United States)

    Reinwald, Michael; Bernauer, Moritz; Igel, Heiner; Donner, Stefanie

    2016-10-01

    With the prospects of seismic equipment being able to measure rotational ground motions in a wide frequency and amplitude range in the near future, we engage in the question of how this type of ground motion observation can be used to solve the seismic source inverse problem. In this paper, we focus on the question of whether finite-source inversion can benefit from additional observations of rotational motion. Keeping the overall number of traces constant, we compare observations from a surface seismic network with 44 three-component translational sensors (classic seismometers) with those obtained with 22 six-component sensors (with additional three-component rotational motions). Synthetic seismograms are calculated for known finite-source properties. The corresponding inverse problem is posed in a probabilistic way using the Shannon information content to measure how the observations constrain the seismic source properties. We minimize the influence of the source receiver geometry around the fault by statistically analyzing six-component inversions with a random distribution of receivers. Since our previous results are achieved with a regular spacing of the receivers, we try to answer the question of whether the results are dependent on the spatial distribution of the receivers. The results show that with the six-component subnetworks, kinematic source inversions for source properties (such as rupture velocity, rise time, and slip amplitudes) are not only equally successful (even that would be beneficial because of the substantially reduced logistics installing half the sensors) but also statistically inversions for some source properties are almost always improved. This can be attributed to the fact that the (in particular vertical) gradient information is contained in the additional motion components. We compare these effects for strike-slip and normal-faulting type sources and confirm that the increase in inversion quality for kinematic source parameters is

  4. Reduction of the Glauber amplitude for electron impact rotational excitation of quadrupolar molecular ions

    International Nuclear Information System (INIS)

    Mathur, K.C.; Gupta, G.P.; Pundir, R.S.

    1981-06-01

    A reduction of the Glauber amplitude for the rotational excitation of pure quadrupolar molecular ions by electron impact is presented in a form suitable for numerical evaluation. The differential cross-section is expressed in terms of one dimensional integrals over impact parameter. (author)

  5. From Gyroscopic to Thermal Motion: A Crossover in the Dynamics of Molecular Superrotors

    Science.gov (United States)

    Milner, A. A.; Korobenko, A.; Rezaiezadeh, K.; Milner, V.

    2015-07-01

    Localized heating of a gas by intense laser pulses leads to interesting acoustic, hydrodynamic, and optical effects with numerous applications in science and technology, including controlled wave guiding and remote atmosphere sensing. Rotational excitation of molecules can serve as the energy source for raising the gas temperature. Here, we study the dynamics of energy transfer from the molecular rotation to heat. By optically imaging a cloud of molecular superrotors, created with an optical centrifuge, we experimentally identify two separate and qualitatively different stages of its evolution. The first nonequilibrium "gyroscopic" stage is characterized by the modified optical properties of the centrifuged gas—its refractive index and optical birefringence, owing to the ultrafast directional molecular rotation, which survives tens of collisions. The loss of rotational directionality is found to overlap with the release of rotational energy to heat, which triggers the second stage of thermal expansion. The crossover between anisotropic rotational and isotropic thermal regimes is in agreement with recent theoretical predictions and our hydrodynamic calculations.

  6. From Gyroscopic to Thermal Motion: A Crossover in the Dynamics of Molecular Superrotors

    Directory of Open Access Journals (Sweden)

    A. A. Milner

    2015-09-01

    Full Text Available Localized heating of a gas by intense laser pulses leads to interesting acoustic, hydrodynamic, and optical effects with numerous applications in science and technology, including controlled wave guiding and remote atmosphere sensing. Rotational excitation of molecules can serve as the energy source for raising the gas temperature. Here, we study the dynamics of energy transfer from the molecular rotation to heat. By optically imaging a cloud of molecular superrotors, created with an optical centrifuge, we experimentally identify two separate and qualitatively different stages of its evolution. The first nonequilibrium “gyroscopic” stage is characterized by the modified optical properties of the centrifuged gas—its refractive index and optical birefringence, owing to the ultrafast directional molecular rotation, which survives tens of collisions. The loss of rotational directionality is found to overlap with the release of rotational energy to heat, which triggers the second stage of thermal expansion. The crossover between anisotropic rotational and isotropic thermal regimes is in agreement with recent theoretical predictions and our hydrodynamic calculations.

  7. Motion of a Point Mass in a Rotating Disc: A Quantitative Analysis of the Coriolis and Centrifugal Force

    Science.gov (United States)

    Haddout, Soufiane

    2016-06-01

    In Newtonian mechanics, the non-inertial reference frames is a generalization of Newton's laws to any reference frames. While this approach simplifies some problems, there is often little physical insight into the motion, in particular into the effects of the Coriolis force. The fictitious Coriolis force can be used by anyone in that frame of reference to explain why objects follow curved paths. In this paper, a mathematical solution based on differential equations in non-inertial reference is used to study different types of motion in rotating system. In addition, the experimental data measured on a turntable device, using a video camera in a mechanics laboratory was conducted to compare with mathematical solution in case of parabolically curved, solving non-linear least-squares problems, based on Levenberg-Marquardt's and Gauss-Newton algorithms.

  8. Langevin equation method for the rotational Brownian motion and orientational relaxation in liquids: II. Symmetrical top molecules

    CERN Document Server

    Coffey, W T; Titov, S V

    2003-01-01

    A theory of orientational relaxation for the inertial rotational Brownian motion of a symmetric top molecule is developed using the Langevin equation rather than the Fokker-Planck equation. The infinite hierarchy of differential-recurrence relations for the orientational correlation functions for the relaxation behaviour is derived by averaging the corresponding Euler-Langevin equations. The solution of this hierarchy is obtained using matrix continued fractions allowing the calculation of the correlation times and the spectra of the orientational correlation functions for typical values of the model parameters.

  9. A Rotational and Axial Motion System Load Frame Insert for In Situ High Energy X-Ray Studies (Postprint)

    Science.gov (United States)

    2015-09-08

    Paul A. Shade, Jay C. Schuren, and Todd J. Turner AFRL/RX Basil Blank PulseRay Peter Kenesei, Kurt Goetze, Ulrich Lienert, and Jonathan Almer...AFRL/RX 2) Basil Blank – PulseRay (continued on page 2) 5d. PROJECT NUMBER 4349 5e. TASK NUMBER 0001 5f...2015) A rotational and axial motion system load frame insert for in situ high energy x-ray studies Paul A. Shade,1,a) Basil Blank,2 Jay C. Schuren,1,b

  10. Translational and rotational motions of proteins in a protein crowded environment

    NARCIS (Netherlands)

    Zorilla, S.; Hink, M.A.; Visser, A.J.W.G.; Lillo, M.P.

    2007-01-01

    Fluorescence correlation spectroscopy (FCS) was used to measure the translational diffusion of labeled apomyoglobin (tracer) in concentrated solutions of ribonuclease A and human serum albumin (crowders), as a quantitative model system of protein diffusive motions in crowded physiological

  11. Initial vibrational and rotational yields from subexcitation electrons in molecular hydrogen

    International Nuclear Information System (INIS)

    Douthat, D.A.

    1987-01-01

    As the energy of a single source electron injected into a molecular gas is degraded through collisions, initial products include secondary electrons, ions, and excited molecules. Electrons with kinetic energies less than the minimum required for excitation of the lowest electronic state are given the designation subexcitation electrons. These electrons are still capable of exciting vibrational and rotational states of molecular gases. In this calculation, the initial numbers of vibrational and rotational excitations (yields) produced as the subexcitation electrons undergo further energy degradation are determined for molecular hydrogen. The calculation requires a complete set of cross section data for numerical solution of the Boltzmann equation. The initial energy distribution of electrons is taken to be the subexcitation distribution which was determined previously. The initial yields are tabulated for gas temperatures from 50 K to 1500 K for a source electron with initial energy 10 keV. 26 references

  12. The influence of molecular rotation on vibration--translation energy transfer

    International Nuclear Information System (INIS)

    McKenzie, R.L.

    1977-01-01

    The role of molecular rotations in the exchange of vibrational and translational energy is investigated for collisions between anharmonic diatomic molecules and structureless atoms. A three-dimensional, semiclassical, impact parameter description is applied with emphasis directed towards the influence of rotational coupling on the net rate of vibrational energy transfer summed over all final rotational states. These results are then related to the predictions of an equivalent collinear collision model, and their comparison allows an evaluation of the collinear approximation. The mechanisms of vibrational energy transfer including rotational transitions are shown to be separable into three classes, with the molecules belonging to each class identified first and foremost by their ratio of fundamental vibrational and rotational frequencies, ω/sub e//B/sub e/, and second by the proximity of their initial state to a near-resonant vibration--rotation transition with a small change in angular momentum. While the dynamics of molecules with ω/sub e//B/sub e/ ratios that are comparable to the range of angular momentum transitions having strong coupling are found to require a complete three-dimensional description, the rates of vibrational energy transfer in molecules with large ω/sub e//B/sub e/ ratios appear to be well approximated by a collinear collision model

  13. Oscillating molecular dipoles require strongly correlated electronic and nuclear motion

    International Nuclear Information System (INIS)

    Chang, Bo Y; Shin, Seokmin; Palacios, Alicia; Martín, Fernando; Sola, Ignacio R

    2015-01-01

    To create an oscillating electric dipole in an homonuclear diatomic cation without an oscillating driver one needs (i) to break the symmetry of the system and (ii) to sustain highly correlated electronic and nuclear motion. Based on numerical simulations in H 2 + we present results for two schemes. In the first one (i) is achieved by creating a superposition of symmetric and antisymmetric electronic states freely evolving, while (ii) fails. In a second scheme, by preparing the system in a dressed state of a strong static field, both conditions hold. We then analyze the robustness of this scheme with respect to features of the nuclear wave function and its intrinsic sources of decoherence. (tutorial)

  14. Dynamic Three-Dimensional Shoulder Mri during Active Motion for Investigation of Rotator Cuff Diseases.

    Directory of Open Access Journals (Sweden)

    Christine Tempelaere

    Full Text Available MRI is the standard methodology in diagnosis of rotator cuff diseases. However, many patients continue to have pain despite treatment, and MRI of a static unloaded shoulder seems insufficient for best diagnosis and treatment. This study evaluated if Dynamic MRI provides novel kinematic data that can be used to improve the understanding, diagnosis and best treatment of rotator cuff diseases.Dynamic MRI provided real-time 3D image series and was used to measure changes in the width of subacromial space, superior-inferior translation and anterior-posterior translation of the humeral head relative to the glenoid during active abduction. These measures were investigated for consistency with the rotator cuff diseases classifications from standard MRI.The study included: 4 shoulders with massive rotator cuff tears, 5 shoulders with an isolated full-thickness supraspinatus tear, 5 shoulders with tendinopathy and 6 normal shoulders. A change in the width of subacromial space greater than 4mm differentiated between rotator cuff diseases with tendon tears (massive cuff tears and supraspinatus tear and without tears (tendinopathy (p = 0.012. The range of the superior-inferior translation was higher in the massive cuff tears group (6.4mm than in normals (3.4mm (p = 0.02. The range of the anterior-posterior translation was higher in the massive cuff tears (9.2 mm and supraspinatus tear (9.3 mm shoulders compared to normals (3.5mm and tendinopathy (4.8mm shoulders (p = 0.05.The Dynamic MRI enabled a novel measure; 'Looseness', i.e. the translation of the humeral head on the glenoid during an abduction cycle. Looseness was better able at differentiating different forms of rotator cuff disease than a simple static measure of relative glenohumeral position.

  15. MARVEL analysis of the rotational-vibrational states of the molecular ions H2D+ and D2H+.

    Science.gov (United States)

    Furtenbacher, Tibor; Szidarovszky, Tamás; Fábri, Csaba; Császár, Attila G

    2013-07-07

    Critically evaluated rotational-vibrational line positions and energy levels, with associated critically reviewed labels and uncertainties, are reported for two deuterated isotopologues of the H3(+) molecular ion: H2D(+) and D2H(+). The procedure MARVEL, standing for Measured Active Rotational-Vibrational Energy Levels, is used to determine the validated levels and lines and their self-consistent uncertainties based on the experimentally available information. The spectral ranges covered for the isotopologues H2D(+) and D2H(+) are 5.2-7105.5 and 23.0-6581.1 cm(-1), respectively. The MARVEL energy levels of the ortho and para forms of the ions are checked against ones determined from accurate variational nuclear motion computations employing the best available adiabatic ab initio potential energy surfaces of these isotopologues. The number of critically evaluated, validated and recommended experimental (levels, lines) are (109, 185) and (104, 136) for H2D(+) and D2H(+), respectively. The lists of assigned MARVEL lines and levels and variational levels obtained for H2D(+) and D2H(+) as part of this study are deposited in the ESI to this paper.

  16. Interactive modeling activities in the classroom—rotational motion and smartphone gyroscopes

    Science.gov (United States)

    Pörn, Ray; Braskén, Mats

    2016-11-01

    The wide-spread availability of smartphones makes them a valuable addition to the measurement equipment in both the physics classroom and the instructional laboratory, encouraging an active interaction between measurements and modeling activities. In this paper we illustrate this interaction by making use of the internal gyroscope of a smartphone to study and measure the rotational dynamics of objects rotating about a fixed axis. The workflow described in this paper has been tested in a classroom setting and found to encourage an exploratory approach to both data collecting and modeling.

  17. Concurrent grain boundary motion and grain rotation under an applied stress

    International Nuclear Information System (INIS)

    Gorkaya, Tatiana; Molodov, Konstantin D.; Molodov, Dmitri A.; Gottstein, Guenter

    2011-01-01

    Simultaneous shear coupling and grain rotation were observed experimentally during grain boundary migration in high-purity Al bicrystals subjected to an external mechanical stress at elevated temperatures. This behavior is interpreted in terms of the structure of the investigated planar 18.2 o non-tilt grain boundary with a 20 o twist component. For characterization of the grain rotation after annealing under stress the bicrystal surface topography across the boundary was measured by atomic force microscopy. The temperature dependence of the boundary migration rate was measured and the migration activation energy determined.

  18. Basis states for the rotational and vibrational limits of nuclear collective motion

    International Nuclear Information System (INIS)

    Vanagas, V.; Alishauskas, S.; Kalinauskas, R.; Nadzhakov, E.

    1980-01-01

    Basis states characterized by quantum numbers traditionally used in the rotational and the vibrational limits are treated in an unified way. An explicit basis construction in the Hilbert space of the collective phenomenological nuclear Hamiltonian generalized to six degrees of freedom in both limits is given. This generalization reduces to including an additional degree of freedom allowing to treat both cases within a collective substance of the complete many-body Hilbert space. A group-theoretical approach is applied. From this point of view the problem is reduced to the construction of a set of U(6)-irreducible states labelled by quantum numbers of two special chains of subgroups adapted for the rotational and vibrational limits. In particular, the generalization is more complicated in the case of the chain for the rotational limits. The explicit construction of a basis for both limits is carried out in two steps: 1) construction of the highest weight state for corresponding group irreducible representation - in the case of the rotational limit U(3) and of the vibrational limit O(5); 2) generating a complete set of states by the projection technique. In this framework it is possible to diagonalize a general phenomenological Hamiltonian in cases different from both limits. It is also possible to calculate transition probabilities induced by any physical quantity

  19. Global rotational motion and displacement estimation of digital image stabilization based on the oblique vectors matching algorithm

    Science.gov (United States)

    Yu, Fei; Hui, Mei; Zhao, Yue-jin

    2009-08-01

    The image block matching algorithm based on motion vectors of correlative pixels in oblique direction is presented for digital image stabilization. The digital image stabilization is a new generation of image stabilization technique which can obtains the information of relative motion among frames of dynamic image sequences by the method of digital image processing. In this method the matching parameters are calculated from the vectors projected in the oblique direction. The matching parameters based on the vectors contain the information of vectors in transverse and vertical direction in the image blocks at the same time. So the better matching information can be obtained after making correlative operation in the oblique direction. And an iterative weighted least square method is used to eliminate the error of block matching. The weights are related with the pixels' rotational angle. The center of rotation and the global emotion estimation of the shaking image can be obtained by the weighted least square from the estimation of each block chosen evenly from the image. Then, the shaking image can be stabilized with the center of rotation and the global emotion estimation. Also, the algorithm can run at real time by the method of simulated annealing in searching method of block matching. An image processing system based on DSP was used to exam this algorithm. The core processor in the DSP system is TMS320C6416 of TI, and the CCD camera with definition of 720×576 pixels was chosen as the input video signal. Experimental results show that the algorithm can be performed at the real time processing system and have an accurate matching precision.

  20. The rotation of NO3− as a probe of molecular ion - water interactions

    Directory of Open Access Journals (Sweden)

    Ogden T.

    2013-03-01

    Full Text Available The hydration dynamics of aqueous nitrate, NO3−(aq, is studied by 2D-IR spectroscopy, UV-IR- and UV-UV transient absorption spectroscopy. The experimental results are compared to Car-Parinello molecular dynamics (MD simulations. The 2D-IR measurements and MD simulations of the non-degenerate asymmetric stretch vibrations of nitrate reveal an intermodal energy exchange occurring on a 0.2 ps time scale related to hydrogen bond fluctuations. The transient absorption measurements find that the nitrate ions rotate in 2 ps. The MD simulations indicate that the ion rotation is associated with the formation of new hydrogen bonds. The 2 ps rotation time thus indicates that the hydration shell of aqueous nitrate is rather labile.

  1. Controlled Folding, Motional, and Constitutional Dynamic Processes of Polyheterocyclic Molecular Strands.

    Science.gov (United States)

    Barboiu, Mihail; Stadler, Adrian-Mihail; Lehn, Jean-Marie

    2016-03-18

    General design principles have been developed for the control of the structural features of polyheterocyclic strands and their effector-modulated shape changes. Induced defined molecular motions permit designed enforcement of helical as well as linear molecular shapes. The ability of such molecular strands to bind metal cations allows the generation of coiling/uncoiling processes between helically folded and extended linear states. Large molecular motions are produced on coordination of metal ions, which may be made reversible by competition with an ancillary complexing agent and fueled by sequential acid/base neutralization energy. The introduction of hydrazone units into the strands confers upon them constitutional dynamics, whereby interconversion between different strand compositions is achieved through component exchange. These features have relevance for nanomechanical devices. We present a morphological and functional analysis of such systems developed in our laboratories. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  2. Voltage Sensing in Membranes: From Macroscopic Currents to Molecular Motions.

    Science.gov (United States)

    Freites, J Alfredo; Tobias, Douglas J

    2015-06-01

    Voltage-sensing domains (VSDs) are integral membrane protein units that sense changes in membrane electric potential, and through the resulting conformational changes, regulate a specific function. VSDs confer voltage-sensitivity to a large superfamily of membrane proteins that includes voltage-gated Na[Formula: see text], K[Formula: see text], Ca[Formula: see text] ,and H[Formula: see text] selective channels, hyperpolarization-activated cyclic nucleotide-gated channels, and voltage-sensing phosphatases. VSDs consist of four transmembrane segments (termed S1 through S4). Their most salient structural feature is the highly conserved positions for charged residues in their sequences. S4 exhibits at least three conserved triplet repeats composed of one basic residue (mostly arginine) followed by two hydrophobic residues. These S4 basic side chains participate in a state-dependent internal salt-bridge network with at least four acidic residues in S1-S3. The signature of voltage-dependent activation in electrophysiology experiments is a transient current (termed gating or sensing current) upon a change in applied membrane potential as the basic side chains in S4 move across the membrane electric field. Thus, the unique structural features of the VSD architecture allow for competing requirements: maintaining a series of stable transmembrane conformations, while allowing charge motion, as briefly reviewed here.

  3. Framing the features of Brownian motion and thermophoresis on radiative nanofluid flow past a rotating stretching sheet with magnetohydrodynamics

    Directory of Open Access Journals (Sweden)

    F. Mabood

    Full Text Available This article addresses the combined effects of chemical reaction and viscous dissipation on MHD radiative heat and mass transfer of nanofluid flow over a rotating stretching surface. The model used for the nanofluid incorporates the effects of the Brownian motion and thermophoresis in the presence of heat source. Similarity transformation variables have been used to model the governing equations of momentum, energy, and nanoparticles concentration. Runge-Kutta-Fehlberg method with shooting technique is applied to solve the resulting coupled ordinary differential equations. Physical features for all pertinent parameters on the dimensionless velocity, temperature, skin friction coefficient, and heat and mass transfer rates are analyzed graphically. The numerical comparison has also presented for skin friction coefficient and local Nusselt number as a special case for our study. It is noted that fluid velocity enhances when rotational parameter is increased. Surface heat transfer rate enhances for larger values of Prandtl number and heat source parameter while mass transfer rate increases for larger values of chemical reaction parameter. Keywords: Nanofluid, MHD, Chemical reaction, Rotating stretching sheet, Radiation

  4. Dielectric studies of molecular motions in glassy and liquid nicotine

    Energy Technology Data Exchange (ETDEWEB)

    Kaminski, K [Institute of Physics, Silesian University, ulica Uniwersytecka 4, 40-007 Katowice (Poland); Paluch, M [Institute of Physics, Silesian University, ulica Uniwersytecka 4, 40-007 Katowice (Poland); Ziolo, J [Institute of Physics, Silesian University, ulica Uniwersytecka 4, 40-007 Katowice (Poland); Ngai, K L [Naval Research Laboratory, Washington DC 20375-5320 (United States)

    2006-06-21

    The dielectric permittivity and loss spectra of glassy and liquid states of nicotine have been measured over the frequency range 10{sup -2}-10{sup 9} Hz. The relaxation spectra are similar to common small molecular glass-forming substances, showing the structural {alpha}-relaxation and its precursor, the Johari-Goldstein {beta}-relaxation. The {alpha}-relaxation is well described by the Fourier transform of the Kohlrausch-Williams-Watts stretched exponential function with an approximately constant stretch exponent that is equal to 0.70 as the glass transition temperature is approached. The dielectric {alpha}-relaxation time measured over 11 orders of magnitude cannot be described by a single Vogel-Fulcher-Tamman-Hesse equation. The most probable Johari-Goldstein {beta}-relaxation time determined from the dielectric spectra is in good agreement with the primitive relaxation time of the coupling model calculated from parameters of the structural {alpha}-relaxation. The shape of the dielectric spectra of nicotine is compared with that of other glass-formers having about the same stretch exponent, and they are shown to be nearly isomorphic. The results indicate that the molecular dynamics of nicotine conform to the general pattern found in other glass-formers, and the presence of the universal Johari-Goldstein secondary relaxation, which plays a role in the crystallization of amorphous pharmaceuticals.

  5. Reconstructing rotations and rigid body motions from exact point correspondences through reflections

    NARCIS (Netherlands)

    Fontijne, D.; Dorst, L.; Dorst, L.; Lasenby, J.

    2011-01-01

    We describe a new algorithm to reconstruct a rigid body motion from point correspondences. The algorithm works by constructing a series of reflections which align the points with their correspondences one by one. This is naturally and efficiently implemented in the conformal model of geometric

  6. Rotational explanation of the high-velocity meolecular emission from the Orion Molecular Cloud

    International Nuclear Information System (INIS)

    Clark, F.O.; Biretta, J.A.; Martin, H.M.

    1979-01-01

    The high-velocity molecular emission of the Orion Molecular Cloud has been sampled using the J/sub N/=2 2 --1 1 rotational spectral line of the SO molecule. The resulting profile, including the high-velocity wings, has been reproduced using only known large-scale properties of the gas and applications of the results of published theoretical calculations. No new physical mechanism is required; observed rotation and conservation of angular momentum are sufficient to reproduce the line profile. The resulting physical state appears to be consistent with all known physical properties. This solution is not unique, but indicates the strengths and weaknesses of such a model for interpretation of Orion as well as the similarities of alternative explanations

  7. Molecular Dynamics Study of Thermally Augmented Nanodroplet Motion on Chemical Energy Induced Wettability Gradient Surfaces.

    Science.gov (United States)

    Chakraborty, Monojit; Chowdhury, Anamika; Bhusan, Richa; DasGupta, Sunando

    2015-10-20

    Droplet motion on a surface with chemical energy induced wettability gradient has been simulated using molecular dynamics (MD) simulation to highlight the underlying physics of molecular movement near the solid-liquid interface including the contact line friction. The simulations mimic experiments in a comprehensive manner wherein microsized droplets are propelled by the surface wettability gradient against forces opposed to motion. The liquid-wall Lennard-Jones interaction parameter and the substrate temperature are varied to explore their effects on the three-phase contact line friction coefficient. The contact line friction is observed to be a strong function of temperature at atomistic scales, confirming their experimentally observed inverse functionality. Additionally, the MD simulation results are successfully compared with those from an analytical model for self-propelled droplet motion on gradient surfaces.

  8. Penetration of steady fluid motions into an outer stable layer excited by MHD thermal convection in rotating spherical shells

    Science.gov (United States)

    Takehiro, Shin-ichi; Sasaki, Youhei

    2018-03-01

    Penetration of steady magneto-hydrodynamic (MHD) disturbances into an upper strongly stratified stable layer excited by MHD thermal convection in rotating spherical shells is investigated. The theoretical model proposed by Takehiro (2015) is reexamined in the case of steady fluid motion below the bottom boundary. Steady disturbances penetrate into a density stratified MHD fluid existing in the semi-infinite region in the vertical direction. The axis of rotation of the system is tilted with respect to the vertical. The basic magnetic field is uniform and may be tilted with respect to the vertical and the rotation axis. Linear dispersion relation shows that the penetration distance with zero frequency depends on the amplitude of Alfvén wave speed. When Alfvén wave speed is small, viscous diffusion becomes dominant and penetration distance is similar to the horizontal scale of the disturbance at the lower boundary. In contrast, when Alfvén wave speed becomes larger, disturbance can penetrate deeper, and penetration distance becomes proportional to the Alfvén wave speed and inversely proportional to the geometric average of viscous and magnetic diffusion coefficients and to the total horizontal wavenumber. The analytic expression of penetration distance is in good agreement with the extent of penetration of mean zonal flow induced by finite amplitude convection in a rotating spherical shell with an upper stably stratified layer embedded in an axially uniform basic magnetic field. The theory expects that the stable layer suggested in the upper part of the outer core of the earth could be penetrated completely by mean zonal flows excited by thermal/compositional convection developing below the stable layer.

  9. Motion Tree Delineates Hierarchical Structure of Protein Dynamics Observed in Molecular Dynamics Simulation.

    Directory of Open Access Journals (Sweden)

    Kei Moritsugu

    Full Text Available Molecular dynamics (MD simulations of proteins provide important information to understand their functional mechanisms, which are, however, likely to be hidden behind their complicated motions with a wide range of spatial and temporal scales. A straightforward and intuitive analysis of protein dynamics observed in MD simulation trajectories is therefore of growing significance with the large increase in both the simulation time and system size. In this study, we propose a novel description of protein motions based on the hierarchical clustering of fluctuations in the inter-atomic distances calculated from an MD trajectory, which constructs a single tree diagram, named a "Motion Tree", to determine a set of rigid-domain pairs hierarchically along with associated inter-domain fluctuations. The method was first applied to the MD trajectory of substrate-free adenylate kinase to clarify the usefulness of the Motion Tree, which illustrated a clear-cut dynamics picture of the inter-domain motions involving the ATP/AMP lid and the core domain together with the associated amplitudes and correlations. The comparison of two Motion Trees calculated from MD simulations of ligand-free and -bound glutamine binding proteins clarified changes in inherent dynamics upon ligand binding appeared in both large domains and a small loop that stabilized ligand molecule. Another application to a huge protein, a multidrug ATP binding cassette (ABC transporter, captured significant increases of fluctuations upon binding a drug molecule observed in both large scale inter-subunit motions and a motion localized at a transmembrane helix, which may be a trigger to the subsequent structural change from inward-open to outward-open states to transport the drug molecule. These applications demonstrated the capabilities of Motion Trees to provide an at-a-glance view of various sizes of functional motions inherent in the complicated MD trajectory.

  10. Einstein, Schwarzschild, the Perihelion Motion of Mercury and the Rotating Disk Story

    OpenAIRE

    Weinstein, Galina

    2014-01-01

    On November 18, 1915 Einstein reported to the Prussian Academy that the perihelion motion of Mercury is explained by his new General Theory of Relativity: Einstein found approximate solutions to his November 11, 1915 field equations. Einstein's field equations cannot be solved in the general case, but can be solved in particular situations. The first to offer such an exact solution was Karl Schwarzschild. Schwarzschild found one line element, which satisfied the conditions imposed by Einstein...

  11. HM-EH-RT: hybrid multimodal energy harvesting from rotational and translational motions

    OpenAIRE

    Miles Larkin; Yonas Tadesse

    2013-01-01

    This paper presents a novel hybrid multimodal energy harvesting device consisting of an unbalanced rotary disk that supports two transduction methods, piezoelectric and electromagnetic. The device generates electrical energy from oscillatory motion either orthogonal or parallel to the rotary axis to power electronic devices. Analytical models for the electromagnetic and piezoelectric systems were developed to describe the mechanical and electrical behavior of the device. From these models, nu...

  12. A study of coronary artery rotational motion with dense scale-space optical flow in intravascular ultrasound

    Energy Technology Data Exchange (ETDEWEB)

    Danilouchkine, M G; Mastik, F; Steen, A F W van der [Department of Biomedical Engineering, Erasmus Medical Center, Ee2302, PO Box 2040, 3000 CA, Rotterdam (Netherlands)], E-mail: m.danilouchkine@ErasmusMC.nl, E-mail: f.mastik@ErasmusMC.nl, E-mail: a.vandersteen@ErasmusMC.nl

    2009-03-21

    This paper describes a novel method for estimating tissue motion in two-dimensional intravascular ultrasound (IVUS) images of a coronary artery. It is based on the classical Lukas-Kanade (LK) algorithm for optical flow (OF). The OF vector field quantifies the amount of misalignment between two consecutive frames in a sequence of images. From the theoretical standpoint, two fundamental improvements are proposed in this paper. First, using a simplified representation of the vessel wall as a medium with randomly distributed scatterers, it was shown that the OF equation satisfies the integral brightness conservation law. Second, a scale-space embedding for the OF equation was derived under the assumption of spatial consistency in IVUS acquisitions. The spatial coherence is equivalent to a locally affine motion model. The latter effectively captures and appropriately describes a complex deformation pattern of the coronary vessel wall under the varying physiological conditions (i.e. pulsatile blood pressure). The accuracy of OF tracking was estimated on the tissue-mimicking phantoms subjected to the controlled amount of angular deviation. Moreover, the performance of the classical LK and proposed approach was compared using the simulated IVUS images with an atherosclerotic lesion. The experimental results showed robust and reliable performance of up to 5{sup 0} of rotation, which is within the plausible range of circumferential displacement of the coronary arteries. Subsequently, the algorithm was used to analyze vessel wall motion in 18 IVUS pullbacks from 16 patients. The in vivo experiments revealed that the motion of coronary arteries is primarily determined by the cardiac contraction.

  13. Molecular Diagnostics of the Internal Motions of Massive Cores

    Science.gov (United States)

    Pineda, Jorge; Velusamy, T.; Goldsmith, P.; Li, D.; Peng, R.; Langer, W.

    2009-12-01

    We present models of the internal kinematics of massive cores in the Orion molecular cloud. We use a sample of cores studied by Velusamy et al. (2008) that show red, blue, and no asymmetry in their HCO+ line profiles in equal proportion, and which therefore may represent a sample of cores in different kinematic states. We use the radiative transfer code RATRAN (Hogerheijde & van der Tak 2000) to model several transitions of HCO+ and H13CO+ as well as the dust continuum emission, of a spherical model cloud with radial density, temperature, and velocity gradients. We find that an excitation and velocity gradients are prerequisites to reproduce the observed line profiles. We use the dust continuum emission to constrain the density and temperature gradients. This allows us to narrow down the functional forms of the velocity gradient giving us the opportunity to test several theoretical predictions of velocity gradients produced by the effect of magnetic fields (e.g. Tassis et. al. 2007) and turbulence (e.g. Vasquez-Semanedi et al 2007).

  14. Nonisothermal Brownian motion: Thermophoresis as the macroscopic manifestation of thermally biased molecular motion.

    Science.gov (United States)

    Brenner, Howard

    2005-12-01

    A quiescent single-component gravity-free gas subject to a small steady uniform temperature gradient T, despite being at rest, is shown to experience a drift velocity UD=-D* gradient ln T, where D* is the gas's nonisothermal self-diffusion coefficient. D* is identified as being the gas's thermometric diffusivity alpha. The latter differs from the gas's isothermal isotopic self-diffusion coefficient D, albeit only slightly. Two independent derivations are given of this drift velocity formula, one kinematical and the other dynamical, both derivations being strictly macroscopic in nature. Within modest experimental and theoretical uncertainties, this virtual drift velocity UD=-alpha gradient ln T is shown to be constitutively and phenomenologically indistinguishable from the well-known experimental and theoretical formulas for the thermophoretic velocity U of a macroscopic (i.e., non-Brownian) non-heat-conducting particle moving under the influence of a uniform temperature gradient through an otherwise quiescent single-component rarefied gas continuum at small Knudsen numbers. Coupled with the size independence of the particle's thermophoretic velocity, the empirically observed equality, U=UD, leads naturally to the hypothesis that these two velocities, the former real and the latter virtual, are, in fact, simply manifestations of the same underlying molecular phenomenon, namely the gas's Brownian movement, albeit biased by the temperature gradient. This purely hydrodynamic continuum-mechanical equality is confirmed by theoretical calculations effected at the kinetic-molecular level on the basis of an existing solution of the Boltzmann equation for a quasi-Lorentzian gas, modulo small uncertainties pertaining to the choice of collision model. Explicitly, this asymptotically valid molecular model allows the virtual drift velocity UD of the light gas and the thermophoretic velocity U of the massive, effectively non-Brownian, particle, now regarded as the tracer particle

  15. Phase transitions and molecular motions in [Ni(ND3)6](ClO4)2

    International Nuclear Information System (INIS)

    Migdal-Mikuli, Anna; Mikuli, Edward; Gorska, Natalia; Kowalska, Aneta; Ulanski, Jacek

    2004-01-01

    [Ni(ND 3 ) 6 ](ClO 4 ) 2 has three solid phases between 100 and 300 K. The phase transitions temperatures at heating (T C1 h =164.1 K and T C2 h =145.1 K) are shifted, as compared to the non-deuterated compound, towards the lower temperature of ca. 8 and 5 K, respectively. The ClO 4 - anions perform fast, picosecond, isotropic reorientation with the activation energy of 6.6 kJ mol -1 , which abruptly slow down at T C1 c phase transition, during sample cooling. The ND 3 ligands perform fast uniaxial reorientation around the Ni-N bond in all three detected phases, with the effective activation energy of 2.9 kJ mol -1 . The reorientational motion of ND 3 is only slightly distorted at the T C1 phase transition due to the dynamical orientational order-disorder process of anions. The low value of the activation energy for the ND 3 reorientation suggests that this reorientation undergoes the translation-rotation coupling, which makes the barrier to the rotation of the ammonia ligands not constant but fluctuating. The phase polymorphism and the dynamics of the molecular reorientations of the title compound are similar but not quite identical with these of the [Ni(NH 3 ) 6 ](ClO 4 ) 2

  16. Molecular motions in a viscous organic liquid: ferrocene in cold butyl phthalate

    International Nuclear Information System (INIS)

    Ruby, S.L.; Zabransky, B.J.; Flinn, P.A.

    1976-01-01

    The two main purposes of this work were to learn (a) if rotational diffusion can be seen along with translational, and (b) is [x(T) 2 ] unusual as the sample is heated from a glass to a liquid. Our observations show that (a) rotational molecular diffusion is not likely ever to be observed by quadrupole relaxation and (b) that there is indeed a fast increase in [x 2 ] above T/sub g/. This increase is correlated with a rapid and linear increase of the number of ''soft modes'' for the liquid above the glass transition temperature

  17. Numerical Study of Flow Motion and Patterns Driven by a Rotating Permanent Helical Magnetic Field

    Science.gov (United States)

    Yang, Wenzhi; Wang, Xiaodong; Wang, Bo; Baltaretu, Florin; Etay, Jacqueline; Fautrelle, Yves

    2016-10-01

    Liquid metal magnetohydrodynamic flow driven by a rotating permanent helical magnetic field in a cylindrical container is numerically studied. A three-dimensional numerical simulation provides insight into the visualization of the physical fields, including the magnetic field, the Lorentz force density, and the flow structures, especially the flow patterns in the meridional plane. Because the screen parameter is sufficiently small, the model is decoupled into electromagnetic and hydrodynamic components. Two flow patterns in the meridional plane, i.e., the global flow and the secondary flow, are discovered and the impact of several system parameters on their transition is investigated. Finally, a verifying model is used for comparison with the previous experiment.

  18. Levitating Drop in a Tilted Rotating Tank - Gallery of Fluid Motion Entry V044

    OpenAIRE

    White, Andrew; Swan, David; Ward, Thomas

    2011-01-01

    A cylindrical acrylic tank with inner diameter D = 4 in. is mounted such that its axis of symmetry is at some angle measured from the vertical plane. The mixing tank is identical to that described in [1] The tank is filled with 200 mL of 1000 cSt silicone oil and a 5 mL drop of de-ionized water is placed in the oil volume. The water drop is allowed to come to rest and then a motor rotates the tank about its axis of symmetry at a fixed frequency = 0.3 Hz. Therefore the Reynolds number is fixed...

  19. A rotational and axial motion system load frame insert for in situ high energy x-ray studies

    Energy Technology Data Exchange (ETDEWEB)

    Shade, Paul A., E-mail: paul.shade.1@us.af.mil; Schuren, Jay C.; Turner, Todd J. [Materials and Manufacturing Directorate, Air Force Research Laboratory, Wright-Patterson AFB, Ohio 45433 (United States); Blank, Basil [PulseRay, Beaver Dams, New York 14812 (United States); Kenesei, Peter; Goetze, Kurt; Lienert, Ulrich; Almer, Jonathan [Advanced Photon Source, Argonne National Laboratory, Argonne, Illinois 60439 (United States); Suter, Robert M. [Carnegie Mellon University, Pittsburgh, Pennsylvania 15213 (United States); Bernier, Joel V.; Li, Shiu Fai [Engineering Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550 (United States); Lind, Jonathan [Carnegie Mellon University, Pittsburgh, Pennsylvania 15213 (United States); Engineering Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550 (United States)

    2015-09-15

    High energy x-ray characterization methods hold great potential for gaining insight into the behavior of materials and providing comparison datasets for the validation and development of mesoscale modeling tools. A suite of techniques have been developed by the x-ray community for characterizing the 3D structure and micromechanical state of polycrystalline materials; however, combining these techniques with in situ mechanical testing under well characterized and controlled boundary conditions has been challenging due to experimental design requirements, which demand new high-precision hardware as well as access to high-energy x-ray beamlines. We describe the design and performance of a load frame insert with a rotational and axial motion system that has been developed to meet these requirements. An example dataset from a deforming titanium alloy demonstrates the new capability.

  20. 6-C polarization analysis using point measurements of translational and rotational ground-motion: theory and applications

    Science.gov (United States)

    Sollberger, David; Greenhalgh, Stewart A.; Schmelzbach, Cedric; Van Renterghem, Cédéric; Robertsson, Johan O. A.

    2018-04-01

    We provide a six-component (6-C) polarization model for P-, SV-, SH-, Rayleigh-, and Love-waves both inside an elastic medium as well as at the free surface. It is shown that single-station 6-C data comprised of three components of rotational motion and three components of translational motion provide the opportunity to unambiguously identify the wave type, propagation direction, and local P- and S-wave velocities at the receiver location by use of polarization analysis. To extract such information by conventional processing of three-component (3-C) translational data would require large and dense receiver arrays. The additional rotational components allow the extension of the rank of the coherency matrix used for polarization analysis. This enables us to accurately determine the wave type and wave parameters (propagation direction and velocity) of seismic phases, even if more than one wave is present in the analysis time window. This is not possible with standard, pure-translational 3-C recordings. In order to identify modes of vibration and to extract the accompanying wave parameters, we adapt the multiple signal classification algorithm (MUSIC). Due to the strong nonlinearity of the MUSIC estimator function, it can be used to detect the presence of specific wave types within the analysis time window at very high resolution. We show how the extracted wavefield properties can be used, in a fully automated way, to separate the wavefield into its different wave modes using only a single 6-C recording station. As an example, we apply the method to remove surface wave energy while preserving the underlying reflection signal and to suppress energy originating from undesired directions, such as side-scattered waves.

  1. ROTATION AND OUTFLOW MOTIONS IN THE VERY LOW-MASS CLASS 0 PROTOSTELLAR SYSTEM HH 211 AT SUBARCSECOND RESOLUTION

    International Nuclear Information System (INIS)

    Lee, C.-F.; Hirano, Naomi; Ho, Paul T. P.; Shang, Hsien; Palau, Aina; Bourke, Tyler L.; Zhang Qizhou

    2009-01-01

    HH 211 is a nearby young protostellar system with a highly collimated jet. We have mapped it in 352 GHz continuum, SiO (J = 8 - 7), and HCO + (J = 4 - 3) emission at up to ∼0.''2 resolution with the Submillimeter Array (SMA). The continuum source is now resolved into two sources, SMM1 and SMM2, with a separation of ∼ 84 AU. SMM1 is seen at the center of the jet, probably tracing a (inner) dusty disk around the protostar driving the jet. SMM2 is seen to the southwest of SMM1 and may trace an envelope-disk around a small binary companion. A flattened envelope-disk is seen in HCO + around SMM1 with a radius of ∼ 80 AU perpendicular to the jet axis. Its velocity structure is consistent with a rotation motion and can be fitted with a Keplerian law that yields a mass of ∼50 ± 15 M Jup (a mass of a brown dwarf) for the protostar. Thus, the protostar could be the lowest mass source known to have a collimated jet and a rotating flattened envelope-disk. A small-scale (∼200 AU) low-speed (∼2 km s -1 ) outflow is seen in HCO + around the jet axis extending from the envelope-disk. It seems to rotate in the same direction as the envelope-disk and may carry away part of the angular momentum from the envelope-disk. The jet is seen in SiO close to ∼100 AU from SMM1. It is seen with a 'C-shaped' bending. It has a transverse width of ∼ -1 . A possible velocity gradient is seen consistently across its innermost pair of knots, ∼0.5 km s -1 at ∼10 AU, consistent with the sense of rotation of the envelope-disk. If this gradient is an upper limit of the true rotational gradient of the jet, then the jet carries away a very small amount of angular momentum of ∼ -1 and thus must be launched from the very inner edge of the disk near the corotation radius.

  2. Apical Extrusion of Debris Produced during Continuous Rotating and Reciprocating Motion

    Directory of Open Access Journals (Sweden)

    Giselle Nevares

    2015-01-01

    Full Text Available This study aimed to analyse and compare apical extrusion of debris in canals instrumented with systems used in reciprocating and continuous motion. Sixty mandibular premolars were randomly divided into 3 groups (n=20: the Reciproc (REC, WaveOne (WO, and HyFlex CM (HYF groups. One Eppendorf tube per tooth was weighed in advance on an analytical balance. The root canals were instrumented according to the manufacturer’s instructions, and standardised irrigation with 2.5% sodium hypochlorite was performed to a total volume of 9 mL. After instrumentation, the teeth were removed from the Eppendorf tubes and incubated at 37°C for 15 days to evaporate the liquid. The tubes were weighed again, and the difference between the initial and final weight was calculated to determine the weight of the debris. The data were statistically analysed using the Shapiro-Wilk, Wilcoxon, and Mann-Whitney tests (α=5%. All systems resulted in the apical extrusion of debris. Reciproc produced significantly more debris than WaveOne (p<0.05, and both systems produced a greater apical extrusion of debris than HyFlex CM (p<0.001. Cross section and motion influenced the results, despite tip standardization.

  3. Asymptotic behaviour of optimal fraction-rational series of the perturbation theory at description of molecular rotational spectra

    International Nuclear Information System (INIS)

    Burenin, A.V.

    1994-01-01

    A possibility is shown of substantial expansion of the choice of asymptotic behaviour of optimal fraction-rational series of the perturbation theory on description of molecular rotational spectra. The expansion permits to hope for substantial improvement of results of using the conception of effective rotational hamiltonian in a fraction-rational form on the description of highly perturbed vibrational states

  4. Translational and rotational diffusion of dilute solid amorphous spherical nanocolloids by molecular dynamics simulation

    Science.gov (United States)

    Heyes, D. M.; Nuevo, M. J.; Morales, J. J.

    Following on from our previous study (Heyes, D. M., Nuevo, M. J, and Morales, J. J., 1996, Molec. Phys., 88, 1503), molecular dynamics simulations have been carried out of translational and rotational diffusion of atomistically rough near-spherical solid Lennard-Jones (LJ) clusters immersed in a Weeks-Chandler-Andersen liquid solvent. A single cluster consisting of up to about 100LJ particles as part of an 8000 atom fluid system was considered in each case. The translational and rotational diffusion coefficients decrease with increasing cluster size and solvent density (roughly in proportion to the molar volume of the solvent). The simulations reveal that for clusters in excess of about 30LJ atoms there is a clear separation of timescales between angular velocity and orientation relaxation which adhere well to the small-step diffusion model encapsulated in Hubbard's relationship. For 100 atom clusters both the StokesEinstein (translation) and Stokes-Einstein-Debye (rotation) equations apply approximately. The small departures from these reference solutions indicate that the translational relaxation experiences a local viscosity in excess of the bulk value (typically by ~ 30%), whereas rotational relaxation experiences a smaller viscosity than the bulk (typically by ~ 30%) reasonably in accord with the Gierer-Wirtz model. Both of these observations are consistent with an observed layering of the liquid molecules next to the cluster observed in our previous study.

  5. Modification of the Penn State Reactor to allow transverse and rotational core motion to increase operational versatility

    International Nuclear Information System (INIS)

    Hughes, Daniel E.

    1994-01-01

    At Penn State the Nuclear Engineering students have the opportunity to perform experiments in reactor physics, work with reactor and radiation instrumentation, and operate a nuclear reactor. These activities are done at the Penn State Breazeale Reactor (PSBR), a General Atomics Mark III TRIGA reactor. Unfortunately this activity alone can not fully support the facility. The PSBR is mandated by Penn State to provide a portion of its operating budget by selling services to users outside as well as inside Penn State. In order to increase the marketability of PSBR an upgrade program was started to increase the quality and versatility of operation. The PSBR is the longest operating university reactor in the United States. The first phase of the upgrade program began in 1992. The quality of operation was increased by replacing a 1965 vintage console with a more reliable digital control and monitoring system. The present phase of the upgrade program is to increase the versatility of operation by modifying the reactor to allow transverse and rotational core motion. Adding two more degrees of motion to the reactor core increases the capability of the facility to meet the needs of present and future users. This upgrade is being financed by a grant from the Department of Energy and matching funds from Penn State. (author)

  6. On the motion of a compressible fluid in a rotating cylinder

    International Nuclear Information System (INIS)

    Brouwers, J.J.H.

    1976-06-01

    The secondary flow of an incompressible fluid or a perfect gas in a rotating cylinder is taken as a small perturbation on the isothermal state of rigid body rotation. Three types of flow are identified by increasing length-to-radius ratio L. These correspond to Esup(1/2) -1 and E -1 approximately L, where E is the Ekman number based on the radius and taken to be small. In the first range a geostrophic flow in the interior extended by Ekman layers near the end caps and Stewartson layers near the cylinder wall is found. For L approximately Esup(-1/2) and L approximately E -1 both Stewartson layers successively expand to the interior. For L approximately> E -1 radial diffusion of momentum is an important parameter describing the flow in the main section of the cylinder. For the perfect gas, special attention is focussed on strong radial density gradients. The modified Ekman number Esub(m) based on the density at the cylinder wall and on the density scale height is taken to be small. Increasing the ratio of the length to the radial density scale height Lsub(m) again three types of flow are distinguished. These correspond to Esub(m)sup(1/2) -1 and Esub(m)sup(-1) approximately Lsub(m). Compared to the incompressible fluid, two essential differences are found. (i) An inviscid flow characteristic for the first range is only observed in a limited region near the cylinder wall. Diffusive processes are important in the core of the cylinder. (ii) A change of the flow type appears when both Stewartson layers successively expand over the small radial density scale height. Diffusive regions come up from the centre of the cylinder and join. A change of the flow type appears at relatively small values of L. The theory discusses the efficiency of gas ultracentrifuges for isotope separation

  7. Rotating Wavepackets

    Science.gov (United States)

    Lekner, John

    2008-01-01

    Any free-particle wavepacket solution of Schrodinger's equation can be converted by differentiations to wavepackets rotating about the original direction of motion. The angular momentum component along the motion associated with this rotation is an integral multiple of [h-bar]. It is an "intrinsic" angular momentum: independent of origin and…

  8. Drift motion of a charged particle in the crossed axial magnetic and radial electric fields, and the electric field of a rotating potential wave

    International Nuclear Information System (INIS)

    Eliseev, Yu.N.; Stepanov, K.N.

    1983-01-01

    In the drift motion approximation solution of the problem is obtained on the motion of a nonrelativistic charged particle in the crossed axial magnetic and radial electric fields, and the electric field of a rotating potential wave under cherenkov and modified cyclotron resonances. The static radial electric field potential is supposed to be close to the parabolic one. The drift motion equations and their integrals are preseOted. The experimentally obtained effect of plasma ionic component division in the crossed fields under the excitation of ion cyclotron oscillations is explained with the help of the theory developed in the paper

  9. A new scaling for the rotational diffusion of molecular probes in polymer solutions.

    Science.gov (United States)

    Qing, Jing; Chen, Anpu; Zhao, Nanrong

    2017-12-13

    In the present work, we propose a new scaling form for the rotational diffusion coefficient of molecular probes in semi-dilute polymer solutions, based on a theoretical study. The mean-field theory for depletion effect and semi-empirical scaling equation for the macroscopic viscosity of polymer solutions are properly incorporated to specify the space-dependent concentration and viscosity profiles in the vicinity of the probe surface. Following the scheme of classical fluid mechanics, we numerically evaluate the shear torque exerted on the probes, which then allows us to further calculate the rotational diffusion coefficient D r . Particular attention is given to the scaling behavior of the retardation factor R rot ≡ D/D r with D being the diffusion coefficient in pure solvent. We find that R rot has little relevance to the macroscopic viscosity of the polymer solution, while it can be well featured by the characteristic length scale r h /δ, i.e. the ratio between the hydrodynamic radius of the probe r h and the depletion thickness δ. Correspondingly, we obtain a novel scaling form for the rotational retardation factor, following R rot = exp[a(r h /δ) b ] with rather robust parameters of a ≃ 0.51 and b ≃ 0.56. We apply the theory to an extensive calculation for various probes in specific polymer solutions of poly(ethylene glycol) (PEG) and dextran. Our theoretical results show good agreements with the experimental data, and clearly demonstrate the validity of the new scaling form. In addition, the difference of the scaling behavior between translational and rotational diffusions is clarified, from which we conclude that the depletion effect plays a more significant role on the local rotational diffusion rather than the long-range translation diffusion.

  10. The formation of molecular hydrogen on silicate dust analogs: The rotational distribution

    Energy Technology Data Exchange (ETDEWEB)

    Gavilan, L.; Lemaire, J. L. [LERMA, UMR 8112 du CNRS, de l' Observatoire de Paris et de l' Université de Cergy Pontoise, 5 mail Gay Lussac, F-95000 Cergy Pontoise Cedex (France); Vidali, G. [Visiting Professor. Permanent address: Syracuse University, Physics Department, Syracuse, NY 13244-1320, USA. (United States); Sabri, T.; Jæger, C., E-mail: lisseth.gavilan@obspm.fr [Laboratory Astrophysics and Cluster Physics Group of the Max Planck Institute for Astronomy at the Friedrich Schiller University Jena (Germany)

    2014-02-01

    Our laboratory experiments continue to explore how the formation of molecular hydrogen is influenced by dust and how dust thereby affects hydrogen molecules adsorbed on its surface. In Sabri et al., we present the preparation of nanometer-sized silicate grain analogs via laser ablation. These analogs illustrate extremes in structure (fully crystalline or fully amorphous grains), and stoichiometry (the forsterite and fayalite end-members of the olivine family). These were inserted in FORMOLISM, an ultra-high vacuum setup where they can be cooled down to ∼5 K. Atomic beams are directed at these surfaces and the formation of new molecules is studied via REMPI(2+1) spectroscopy. We explored the rotational distribution (0 ≤ J'' ≤ 5) of v'' = 0 of the ground electronic state of H{sub 2}. The results of these measurements are reported here. Surprisingly, molecules formed and ejected from crystalline silicates have a cold (T {sub rot} ∼ 120 K) rotational energy distribution, while for molecules formed on and ejected from amorphous silicate films, the rotational temperature is ∼310 K. These results are compared to previous experiments on metallic surfaces and theoretical simulations. Solid-state surface analysis suggests that flatter grains could hinder the 'cartwheel' rotation mode. A search for hot hydrogen, predicted as a result of H{sub 2} formation, hints at its production. For the first time, the rotational distribution of hydrogen molecules formed on silicate dust is reported. These results are essential to understanding the chemistry of astrophysical media containing bare dust grains.

  11. Visualization of the collective vortex-like motions in liquid argon and water: Molecular dynamics simulation

    Science.gov (United States)

    Anikeenko, A. V.; Malenkov, G. G.; Naberukhin, Yu. I.

    2018-03-01

    We propose a new measure of collectivity of molecular motion in the liquid: the average vector of displacement of the particles, ⟨ΔR⟩, which initially have been localized within a sphere of radius Rsph and then have executed the diffusive motion during a time interval Δt. The more correlated the motion of the particles is, the longer will be the vector ⟨ΔR⟩. We visualize the picture of collective motions in molecular dynamics (MD) models of liquids by constructing the ⟨ΔR⟩ vectors and pinning them to the sites of the uniform grid which divides each of the edges of the model box into equal parts. MD models of liquid argon and water have been studied by this method. Qualitatively, the patterns of ⟨ΔR⟩ vectors are similar for these two liquids but differ in minor details. The most important result of our research is the revealing of the aggregates of ⟨ΔR⟩ vectors which have the form of extended flows which sometimes look like the parts of vortices. These vortex-like clusters of ⟨ΔR⟩ vectors have the mesoscopic size (of the order of 10 nm) and persist for tens of picoseconds. Dependence of the ⟨ΔR⟩ vector field on parameters Rsph, Δt, and on the model size has been investigated. This field in the models of liquids differs essentially from that in a random-walk model.

  12. Self-motion perception and vestibulo-ocular reflex during whole body yaw rotation in standing subjects: the role of head position and neck proprioception.

    Science.gov (United States)

    Panichi, Roberto; Botti, Fabio Massimo; Ferraresi, Aldo; Faralli, Mario; Kyriakareli, Artemis; Schieppati, Marco; Pettorossi, Vito Enrico

    2011-04-01

    Self-motion perception and vestibulo-ocular reflex (VOR) were studied during whole body yaw rotation in the dark at different static head positions. Rotations consisted of four cycles of symmetric sinusoidal and asymmetric oscillations. Self-motion perception was evaluated by measuring the ability of subjects to manually track a static remembered target. VOR was recorded separately and the slow phase eye position (SPEP) was computed. Three different head static yaw deviations (active and passive) relative to the trunk (0°, 45° to right and 45° to left) were examined. Active head deviations had a significant effect during asymmetric oscillation: the movement perception was enhanced when the head was kept turned toward the side of body rotation and decreased in the opposite direction. Conversely, passive head deviations had no effect on movement perception. Further, vibration (100 Hz) of the neck muscles splenius capitis and sternocleidomastoideus remarkably influenced perceived rotation during asymmetric oscillation. On the other hand, SPEP of VOR was modulated by active head deviation, but was not influenced by neck muscle vibration. Through its effects on motion perception and reflex gain, head position improved gaze stability and enhanced self-motion perception in the direction of the head deviation. Copyright © 2010 Elsevier B.V. All rights reserved.

  13. HM-EH-RT: hybrid multimodal energy harvesting from rotational and translational motions

    Directory of Open Access Journals (Sweden)

    Miles Larkin

    2013-12-01

    Full Text Available This paper presents a novel hybrid multimodal energy harvesting device consisting of an unbalanced rotary disk that supports two transduction methods, piezoelectric and electromagnetic. The device generates electrical energy from oscillatory motion either orthogonal or parallel to the rotary axis to power electronic devices. Analytical models for the electromagnetic and piezoelectric systems were developed to describe the mechanical and electrical behavior of the device. From these models, numerical simulations were performed to predict power generation capabilities. The device was fabricated, and several components were optimized experimentally. The energy harvester was then experimentally characterized using a modal shaker in several different orientations. The device generates a maximum RMS power output of 120 mW from the electromagnetic system at 5 Hz and 0.8 g, and 4.23 mW from the piezoelectric system at 20.2 Hz and 0.4 g excitation acceleration. The device is 180 mm in diameter and 45 mm thick including the rotor height. Further size optimization will produce an energy harvester capable of being used as a wearable device to power mobile electronics for multiple applications.

  14. Molecular motors that digest their track to rectify Brownian motion: processive movement of exonuclease enzymes.

    Science.gov (United States)

    Xie, Ping

    2009-09-16

    A general model is presented for the processive movement of molecular motors such as λ-exonuclease, RecJ and exonuclease I that use digestion of a DNA track to rectify Brownian motion along this track. Using this model, the translocation dynamics of these molecular motors is studied. The sequence-dependent pausing of λ-exonuclease, which results from a site-specific high affinity DNA interaction, is also studied. The theoretical results are consistent with available experimental data. Moreover, the model is used to predict the lifetime distribution and force dependence of these paused states.

  15. Molecular motors that digest their track to rectify Brownian motion: processive movement of exonuclease enzymes

    International Nuclear Information System (INIS)

    Xie Ping

    2009-01-01

    A general model is presented for the processive movement of molecular motors such as λ-exonuclease, RecJ and exonuclease I that use digestion of a DNA track to rectify Brownian motion along this track. Using this model, the translocation dynamics of these molecular motors is studied. The sequence-dependent pausing of λ-exonuclease, which results from a site-specific high affinity DNA interaction, is also studied. The theoretical results are consistent with available experimental data. Moreover, the model is used to predict the lifetime distribution and force dependence of these paused states.

  16. Comparison of erector spinae and hamstring muscle activities and lumbar motion during standing knee flexion in subjects with and without lumbar extension rotation syndrome.

    Science.gov (United States)

    Kim, Si-hyun; Kwon, Oh-yun; Park, Kyue-nam; Kim, Moon-Hwan

    2013-12-01

    The aim of this study was to compare the activity of the erector spinae (ES) and hamstring muscles and the amount and onset of lumbar motion during standing knee flexion between individuals with and without lumbar extension rotation syndrome. Sixteen subjects with lumbar extension rotation syndrome (10 males, 6 females) and 14 healthy subjects (8 males, 6 females) participated in this study. During the standing knee flexion, surface electromyography (EMG) was used to measure muscle activity, and surface EMG electrodes were attached to both the ES and hamstring (medial and lateral) muscles. A three-dimensional motion analysis system was used to measure kinematic data of the lumbar spine. An independent-t test was conducted for the statistical analysis. The group suffering from lumbar extension rotation syndrome exhibited asymmetric muscle activation of the ES and decreased hamstring activity. Additionally, the group with lumbar extension rotation syndrome showed greater and earlier lumbar extension and rotation during standing knee flexion compared to the control group. These data suggest that asymmetric ES muscle activation and a greater amount of and earlier lumbar motion in the sagittal and transverse plane during standing knee flexion may be an important factor contributing to low back pain. Copyright © 2013 Elsevier Ltd. All rights reserved.

  17. Quasielastic neutron scattering study of large amplitude motions in molecular systems

    International Nuclear Information System (INIS)

    Bee, M.

    1996-01-01

    This lecture aims at giving some illustrations of the use of Incoherent Quasielastic Neutron Scattering in the investigation of motions of atoms or molecules in phases with dynamical disorder. The general incoherent scattering function is first recalled. Then the Elastic Incoherent Structure Factor is introduced. It is shown how its determination permits to deduce a particular dynamical model. Long-range translational diffusion is illustrated by some experiments carried out with liquids or with different chemical species intercalated in porous media. Examples of rotational motions are provided by solid phases where an orientational disorder of the molecules exists. The jump model is the most commonly used and yields simple scattering laws which can be easily handled. Highly disordered crystals require a description in terms of the isotropic rotational diffusion model. Many of the present studies are concerned with rather complicated systems. Considerable help is obtained either by using selectively deuterated samples or by carrying out measurements with semi-oriented samples. (author) 5 figs., 14 refs

  18. Shuttlecock-Shaped Molecular Rectifier: Asymmetric Electron Transport Coupled with Controlled Molecular Motion.

    Science.gov (United States)

    Ryu, Taekhee; Lansac, Yves; Jang, Yun Hee

    2017-07-12

    A fullerene derivative with five hydroxyphenyl groups attached around a pentagon, (4-HOC 6 H 4 ) 5 HC 60 (1), has shown an asymmetric current-voltage (I-V) curve in a conducting atomic force microscopy experiment on gold. Such molecular rectification has been ascribed to the asymmetric distribution of frontier molecular orbitals over its shuttlecock-shaped structure. Our nonequilibrium Green's function (NEGF) calculations based on density functional theory (DFT) indeed exhibit an asymmetric I-V curve for 1 standing up between two Au(111) electrodes, but the resulting rectification ratio (RR ∼ 3) is insufficient to explain the wide range of RR observed in experiments performed under a high bias voltage. Therefore, we formulate a hypothesis that high RR (>10) may come from molecular orientation switching induced by a strong electric field applied between two electrodes. Indeed, molecular dynamics simulations of a self-assembled monolayer of 1 on Au(111) show that the orientation of 1 can be switched between standing-up and lying-on-the-side configurations in a manner to align its molecular dipole moment with the direction of the applied electric field. The DFT-NEGF calculations taking into account such field-induced reorientation between up and side configurations indeed yield RR of ∼13, which agrees well with the experimental value obtained under a high bias voltage.

  19. Quantum control of a chiral molecular motor driven by femtosecond laser pulses: Mechanisms of regular and reverse rotations

    International Nuclear Information System (INIS)

    Yamaki, M.; Hoki, K.; Kono, H.; Fujimura, Y.

    2008-01-01

    Rotational mechanisms of a chiral molecular motor driven by femtosecond laser pulses were investigated on the basis of results of a quantum control simulation. A chiral molecule, (R)-2-methyl-cyclopenta-2,4-dienecarboaldehyde, was treated as a molecular motor within a one-dimensional model. It was assumed that the motor is fixed on a surface and driven in the low temperature limit. Electric fields of femtosecond laser pulses driving both regular rotation of the molecular motor with a plus angular momentum and reverse rotation with a minus one were designed by using a global control method. The mechanism of the regular rotation is similar to that obtained by a conventional pump-dump pulse method: the direction of rotation is the same as that of the initial wave packet propagation on the potential surface of the first singlet (nπ*) excited state S 1 . A new control mechanism has been proposed for the reverse rotation that cannot be driven by a simple pump-dump pulse method. In this mechanism, a coherent Stokes pulse creates a wave packet localized on the ground state potential surface in the right hand side. The wave packet has a negative angular momentum to drive reverse rotation at an early time

  20. Rotational dynamics of benzene and water in an ionic liquid explored via molecular dynamics simulations and NMR T1 measurements.

    Science.gov (United States)

    Yasaka, Yoshiro; Klein, Michael L; Nakahara, Masaru; Matubayasi, Nobuyuki

    2012-02-21

    The rotational dynamics of benzene and water in the ionic liquid (IL) 1-butyl-3-methylimidazolium chloride are studied using molecular dynamics (MD) simulation and NMR T(1) measurements. MD trajectories based on an effective potential are used to calculate the (2)H NMR relaxation time, T(1) via Fourier transform of the relevant rotational time correlation function, C(2R)(t). To compensate for the lack of polarization in the standard fixed-charge modeling of the IL, an effective ionic charge, which is smaller than the elementary charge is employed. The simulation results are in closest agreement with NMR experiments with respect to the temperature and Larmor frequency dependencies of T(1) when an effective charge of ±0.5e is used for the anion and the cation, respectively. The computed C(2R)(t) of both solutes shows a bi-modal nature, comprised of an initial non-diffusive ps relaxation plus a long-time ns tail extending to the diffusive regime. Due to the latter component, the solute dynamics is not under the motional narrowing condition with respect to the prevalent Larmor frequency. It is shown that the diffusive tail of the C(2R)(t) is most important to understand frequency and temperature dependencies of T(1) in ILs. On the other hand, the effect of the initial ps relaxation is an increase of T(1) by a constant factor. This is equivalent to an "effective" reduction of the quadrupolar coupling constant (QCC). Thus, in the NMR T(1) analysis, the rotational time correlation function can be modeled analytically in the form of aexp (-t/τ) (Lipari-Szabo model), where the constant a, the Lipari-Szabo factor, contains the integrated contribution of the short-time relaxation and τ represents the relaxation time of the exponential (diffusive) tail. The Debye model is a special case of the Lipari-Szabo model with a = 1, and turns out to be inappropriate to represent benzene and water dynamics in ILs since a is as small as 0.1. The use of the Debye model would result in

  1. Dynamic analysis of electron density in the course of the internal motion of molecular system

    International Nuclear Information System (INIS)

    Tachibana, A.; Hori, K.; Asai, Y.; Yamabe, T.

    1984-01-01

    The general dynamic aspect of electron density of a molecular system is studied on the basis of the general equation of the electron orbital which is formulated for the dynamic study of electronic motion. The newly defined electron orbital incorporates the dynamics of molecular vibration into the electronic structures. In this scheme, the change of electron distribution caused by excitation of vibrational state is defined as the ''dynamic electron transfer.'' The dynamic electron density is found to have the remarkable ''additive'' property. The time-dependent aspect of the dynamic electron redistribution is also analyzed on the basis of the ''coherent state.'' The new method relates the classical vibrational amplitude to the quantum number of the vibrational state. As a preliminary application of the present treatment, the dynamic electron densities of H 2 , HD, HT, HF, and HCl molecules are calculated by use of ab initio molecular orbital method

  2. Evaluation of fault-normal/fault-parallel directions rotated ground motions for response history analysis of an instrumented six-story building

    Science.gov (United States)

    Kalkan, Erol; Kwong, Neal S.

    2012-01-01

    According to regulatory building codes in United States (for example, 2010 California Building Code), at least two horizontal ground-motion components are required for three-dimensional (3D) response history analysis (RHA) of buildings. For sites within 5 km of an active fault, these records should be rotated to fault-normal/fault-parallel (FN/FP) directions, and two RHA analyses should be performed separately (when FN and then FP are aligned with the transverse direction of the structural axes). It is assumed that this approach will lead to two sets of responses that envelope the range of possible responses over all nonredundant rotation angles. This assumption is examined here using a 3D computer model of a six-story reinforced-concrete instrumented building subjected to an ensemble of bidirectional near-fault ground motions. Peak responses of engineering demand parameters (EDPs) were obtained for rotation angles ranging from 0° through 180° for evaluating the FN/FP directions. It is demonstrated that rotating ground motions to FN/FP directions (1) does not always lead to the maximum responses over all angles, (2) does not always envelope the range of possible responses, and (3) does not provide maximum responses for all EDPs simultaneously even if it provides a maximum response for a specific EDP.

  3. Effects of deformability and thermal motion of lipid membrane on electroporation: By molecular dynamics simulations

    International Nuclear Information System (INIS)

    Sun, Sheng; Yin, Guangyao; Lee, Yi-Kuen; Wong, Joseph T.Y.; Zhang, Tong-Yi

    2011-01-01

    Research highlights: → MD simulations show that deformability and thermal motion of membrane affect electroporation. → Stiffer membrane inhibits electroporation and makes water penetrate from both sides. → Higher temperature accelerates electroporation. -- Abstract: Effects of mechanical properties and thermal motion of POPE lipid membrane on electroporation were studied by molecular dynamics simulations. Among simulations in which specific atoms of lipids were artificially constrained at their equilibrium positions using a spring with force constant of 2.0 kcal/(mol A 2 ) in the external electric field of 1.4 kcal/(mol A e), only constraint on lateral motions of lipid tails prohibited electroporation while non-tail parts had little effects. When force constant decreased to 0.2 kcal/(mol A 2 ) in the position constraints on lipid tails in the external electric field of 2.0 kcal/(mol A e), water molecules began to enter the membrane. Position constraints of lipid tails allow water to penetrate from both sides of membrane. Thermal motion of lipids can induce initial defects in the hydrophobic core of membrane, which are favorable nucleation sites for electroporation. Simulations at different temperatures revealed that as the temperature increases, the time taken to the initial pore formation will decrease.

  4. Modeling Attitude Dynamics in Simulink: A Study of the Rotational and Translational Motion of a Spacecraft Given Torques and Impulses Generated by RMS Hand Controllers

    Science.gov (United States)

    Mauldin, Rebecca H.

    2010-01-01

    In order to study and control the attitude of a spacecraft, it is necessary to understand the natural motion of a body in orbit. Assuming a spacecraft to be a rigid body, dynamics describes the complete motion of the vehicle by the translational and rotational motion of the body. The Simulink Attitude Analysis Model applies the equations of rigid body motion to the study of a spacecraft?s attitude in orbit. Using a TCP/IP connection, Matlab reads the values of the Remote Manipulator System (RMS) hand controllers and passes them to Simulink as specified torque and impulse profiles. Simulink then uses the governing kinematic and dynamic equations of a rigid body in low earth orbit (LE0) to plot the attitude response of a spacecraft for five seconds given known applied torques and impulses, and constant principal moments of inertia.

  5. Rotational Coherence Encoded in an “Air-Laser” Spectrum of Nitrogen Molecular Ions in an Intense Laser Field

    Directory of Open Access Journals (Sweden)

    Haisu Zhang

    2013-10-01

    Full Text Available We investigate lasing action in aligned nitrogen molecular ions (N_{2}^{+} produced in an intense laser field. We find that, besides the population inversion between the B^{2}Σ_{u}^{+}-X^{2}Σ_{g}^{+} states, which is responsible for the observed simulated amplification of a seed pulse, a rotational wave packet in the ground vibrational state (v=0 of the excited electronic B^{2}Σ_{u}^{+} state has been created in N_{2}^{+}. The rotational coherence can faithfully encode its characteristics into the amplified seed pulses, enabling reconstruction of rotational wave packets of molecules in a single-shot detection manner from the frequency-resolved laser spectrum. Our results suggest that the air laser can potentially provide a promising tool for remote characterization of coherent molecular rotational wave packets.

  6. Insight derived from molecular dynamics simulations into molecular motions, thermodynamics and kinetics of HIV-1 gp120.

    Directory of Open Access Journals (Sweden)

    Peng Sang

    Full Text Available Although the crystal structures of the HIV-1 gp120 core bound and pre-bound by CD4 are known, the details of dynamics involved in conformational equilibrium and transition in relation to gp120 function have remained elusive. The homology models of gp120 comprising the N- and C-termini and loops V3 and V4 in the CD4-bound and CD4-unbound states were built and subjected to molecular dynamics (MD simulations to investigate the differences in dynamic properties and molecular motions between them. The results indicate that the CD4-bound gp120 adopted a more compact and stable conformation than the unbound form during simulations. For both the unbound and bound gp120, the large concerted motions derived from essential dynamics (ED analyses can influence the size/shape of the ligand-binding channel/cavity of gp120 and, therefore, were related to its functional properties. The differences in motion direction between certain structural components of these two forms of gp120 were related to the conformational interconversion between them. The free energy calculations based on the metadynamics simulations reveal a more rugged and complex free energy landscape (FEL for the unbound than for the bound gp120, implying that gp120 has a richer conformational diversity in the unbound form. The estimated free energy difference of ∼-6.0 kJ/mol between the global minimum free energy states of the unbound and bound gp120 indicates that gp120 can transform spontaneously from the unbound to bound states, revealing that the bound state represents a high-probability "ground state" for gp120 and explaining why the unbound state resists crystallization. Our results provide insight into the dynamics-and-function relationship of gp120, and facilitate understandings of the thermodynamics, kinetics and conformational control mechanism of HIV-1 gp120.

  7. Successive X-class Flares and Coronal Mass Ejections Driven by Shearing Motion and Sunspot Rotation in Active Region NOAA 12673

    Science.gov (United States)

    Yan, X. L.; Wang, J. C.; Pan, G. M.; Kong, D. F.; Xue, Z. K.; Yang, L. H.; Li, Q. L.; Feng, X. S.

    2018-03-01

    We present a clear case study on the occurrence of two successive X-class flares, including a decade-class flare (X9.3) and two coronal mass ejections (CMEs) triggered by shearing motion and sunspot rotation in active region NOAA 12673 on 2017 September 6. A shearing motion between the main sunspots with opposite polarities began on September 5 and lasted even after the second X-class flare on September 6. Moreover, the main sunspot with negative polarity rotated around its umbral center, and another main sunspot with positive polarity also exhibited a slow rotation. The sunspot with negative polarity at the northwest of the active region also began to rotate counterclockwise before the onset of the first X-class flare, which is related to the formation of the second S-shaped structure. The successive formation and eruption of two S-shaped structures were closely related to the counterclockwise rotation of the three sunspots. The existence of a flux rope is found prior to the onset of two flares by using nonlinear force-free field extrapolation based on the vector magnetograms observed by Solar Dynamics Observatory/Helioseismic and Magnetic Image. The first flux rope corresponds to the first S-shaped structures mentioned above. The second S-shaped structure was formed after the eruption of the first flux rope. These results suggest that a shearing motion and sunspot rotation play an important role in the buildup of the free energy and the formation of flux ropes in the corona that produces solar flares and CMEs.

  8. Molecular motion of micellar solutes: a 13C NMR relaxation study

    International Nuclear Information System (INIS)

    Stark, R.E.; Kasakevich, M.L.; Granger, J.W.

    1982-01-01

    A series of simple NMR relaxation experiments have been performed on nitrobenzene and aniline dissolved in the ionic detergents sodium dodecyl sulfate (SDS) and hexadecyltrimethylammonium bromide (CTAB). Using 13 C relaxation rates at various molecular sites, and comparing data obtained in organic media with those for micellar solutions, the viscosity at the solubilization site was estimated and a detailed picture of motional restrictions imposed by the micellar enviroment was derived. Viscosities of 8 to 17 cp indicate a rather fluid environment for solubilized nitrobenzene; both additives exhibit altered motional preferences in CTAB solutions only. As an aid in interpretation of the NMR data, quasi-elastic light scattering and other physical techniques have been used to evaluate the influence of organic solutes on micellar size and shape. The NMR methods are examined critically in terms of their general usefulness for studies of solubilization in detergent micelles. 48 references

  9. Molecular dynamics simulation of nonlinear spectroscopies of intermolecular motions in liquid water.

    Science.gov (United States)

    Yagasaki, Takuma; Saito, Shinji

    2009-09-15

    Water is the most extensively studied of liquids because of both its ubiquity and its anomalous thermodynamic and dynamic properties. The properties of water are dominated by hydrogen bonds and hydrogen bond network rearrangements. Fundamental information on the dynamics of liquid water has been provided by linear infrared (IR), Raman, and neutron-scattering experiments; molecular dynamics simulations have also provided insights. Recently developed higher-order nonlinear spectroscopies open new windows into the study of the hydrogen bond dynamics of liquid water. For example, the vibrational lifetimes of stretches and a bend, intramolecular features of water dynamics, can be accurately measured and are found to be on the femtosecond time scale at room temperature. Higher-order nonlinear spectroscopy is expressed by a multitime correlation function, whereas traditional linear spectroscopy is given by a one-time correlation function. Thus, nonlinear spectroscopy yields more detailed information on the dynamics of condensed media than linear spectroscopy. In this Account, we describe the theoretical background and methods for calculating higher order nonlinear spectroscopy; equilibrium and nonequilibrium molecular dynamics simulations, and a combination of both, are used. We also present the intermolecular dynamics of liquid water revealed by fifth-order two-dimensional (2D) Raman spectroscopy and third-order IR spectroscopy. 2D Raman spectroscopy is sensitive to couplings between modes; the calculated 2D Raman signal of liquid water shows large anharmonicity in the translational motion and strong coupling between the translational and librational motions. Third-order IR spectroscopy makes it possible to examine the time-dependent couplings. The 2D IR spectra and three-pulse photon echo peak shift show the fast frequency modulation of the librational motion. A significant effect of the translational motion on the fast frequency modulation of the librational motion is

  10. Molecular rotation-vibration dynamics of low-symmetric hydrate crystal in the terahertz region.

    Science.gov (United States)

    Fu, Xiaojian; Wu, Hongya; Xi, Xiaoqing; Zhou, Ji

    2014-01-16

    The rotational and vibrational dynamics of molecules in copper sulfate pentahydrate crystal are investigated with terahertz dielectric spectra. It is shown that the relaxation-like dielectric dispersion in the low frequency region is related to the reorientation of water molecules under the driving of terahertz electric field, whereas the resonant dispersion can be ascribed to lattice vibration. It is also found that, due to the hydrogen-bond effect, the vibrational mode at about 1.83 THz along [-111] direction softens with decreasing temperature, that is, the crystal expands in this direction when cooled. On the contrary, the mode hardens in the direction perpendicular to [-111] during the cooling process. This contributes to the further understanding of the molecular structure and bonding features of hydrate crystals.

  11. Rotation commensurate echo of asymmetric molecules—Molecular fingerprints in the time domain

    Energy Technology Data Exchange (ETDEWEB)

    Chesnokov, E. N., E-mail: chesnok@kinetics.nsc.ru [Institute of Chemical Kinetics and Combustion, Novosibirsk 630090 (Russian Federation); Novosibirsk State University, Novosibirsk 630090 (Russian Federation); Kubarev, V. V. [Budker Institute of Nuclear Physics, Novosibirsk 630090 (Russian Federation); Novosibirsk State University, Novosibirsk 630090 (Russian Federation); Koshlyakov, P. V. [Institute of Chemical Kinetics and Combustion, Novosibirsk 630090 (Russian Federation)

    2014-12-29

    Using the pulses of terahertz free electron laser and ultra-fast Schottky diode detectors, we observed the coherent transients within a free induction decay of gaseous nitrogen dioxide NO{sub 2}. The laser excited different sub-bands of rotation spectra of NO{sub 2} containing about 50–70 lines. The free induction signal continued more than 30 ns and consisted of many echo-like bursts duration about 0.2 ns. Unlike the similar effect observed previously for linear and symmetric top molecules, the sequence of echo bursts is not periodic. The values for delay of individual echo are stable, and the set of these delays can be considered as a “molecular fingerprint” in the time domain.

  12. Early Versus Delayed Passive Range of Motion After Rotator Cuff Repair: A Systematic Review and Meta-analysis.

    Science.gov (United States)

    Kluczynski, Melissa A; Nayyar, Samir; Marzo, John M; Bisson, Leslie J

    2015-08-01

    Postoperative rehabilitation has been shown to affect healing of the rotator cuff after surgical repair. However, it is unknown whether an early or delayed rehabilitation protocol is most beneficial for healing. To determine whether early versus delayed passive range of motion (PROM) affects rotator cuff (RC) retear rates after surgery. Systematic review and meta-analysis. A systematic review of the literature published between January 2003 and February 2014 was conducted. Retear rates were compared for early (within 1 week after surgery) versus delayed (3-6 weeks after surgery) PROM using χ(2) or Fisher exact tests as well as relative risks (RR) and 95% CIs. In the first analysis, data from evidence level 1 studies that directly compared early versus delayed PROM were pooled; and in the second analysis, data from level 1 to 4 studies that did not directly compare early versus delayed PROM were pooled. The second analysis was stratified by tear size and repair method. Twenty-eight studies (1729 repairs) were included. The first analysis of level 1 studies did not reveal a significant difference in retear rates for early (13.7%) versus delayed (10.5%) PROM (P = .36; RR = 1.30 [95% CI, 0.74-2.30]). The second analysis revealed that for ≤3 cm tears, the risk of retear was lower for early versus delayed PROM for transosseous (TO) plus single-row anchor (SA) repairs (18.7% vs 28.2%, P = .02; RR = 0.66 [95% CI, 0.47-0.95]). For >5 cm tears, the risk of retear was greater for early versus delayed PROM for double-row anchor (DA) repairs (56.4% vs 20%, P = .002; RR = 2.82 [95% CI, 1.31-6.07]) and for all repair methods combined (52.2% vs 22.6%, P = .01; RR = 2.31 [95% CI, 1.16-4.61]). There were no statistically significant associations for tears measuring 3 cm. Evidence is lacking with regard to the optimal timing of PROM after RC repair; however, this study suggests that tear size may be influential. © 2014 The Author(s).

  13. Rotational seismology

    Science.gov (United States)

    Lee, William H K.

    2016-01-01

    Rotational seismology is an emerging study of all aspects of rotational motions induced by earthquakes, explosions, and ambient vibrations. It is of interest to several disciplines, including seismology, earthquake engineering, geodesy, and earth-based detection of Einstein’s gravitation waves.Rotational effects of seismic waves, together with rotations caused by soil–structure interaction, have been observed for centuries (e.g., rotated chimneys, monuments, and tombstones). Figure 1a shows the rotated monument to George Inglis observed after the 1897 Great Shillong earthquake. This monument had the form of an obelisk rising over 19 metres high from a 4 metre base. During the earthquake, the top part broke off and the remnant of some 6 metres rotated about 15° relative to the base. The study of rotational seismology began only recently when sensitive rotational sensors became available due to advances in aeronautical and astronomical instrumentations.

  14. Effects of deformability and thermal motion of lipid membrane on electroporation: By molecular dynamics simulations

    KAUST Repository

    Sun, Sheng

    2011-01-01

    Effects of mechanical properties and thermal motion of POPE lipid membrane on electroporation were studied by molecular dynamics simulations. Among simulations in which specific atoms of lipids were artificially constrained at their equilibrium positions using a spring with force constant of 2.0kcal/(molÅ2) in the external electric field of 1.4kcal/(molÅe), only constraint on lateral motions of lipid tails prohibited electroporation while non-tail parts had little effects. When force constant decreased to 0.2kcal/(molÅ2) in the position constraints on lipid tails in the external electric field of 2.0kcal/(molÅe), water molecules began to enter the membrane. Position constraints of lipid tails allow water to penetrate from both sides of membrane. Thermal motion of lipids can induce initial defects in the hydrophobic core of membrane, which are favorable nucleation sites for electroporation. Simulations at different temperatures revealed that as the temperature increases, the time taken to the initial pore formation will decrease. © 2010 Elsevier Inc.

  15. Assessment of shoulder external rotation range-of-motion on throwing athletes: the effects of testing end-range determination (active versus passive).

    Science.gov (United States)

    Ribeiro, A; Pascoal, A

    2015-07-01

    The purpose of this study was to compare the effects of active or passive end-range determination (supine position) for external rotation range of motion (ROM) in overhead throwing athletes and verify if athletes' ROM is similar to non-athletes. Kinematic data from the dominant shoulder of 24 healthy male subjects, divided into two groups (12 athletes and 12 non-athletes) were recorded at end-range external rotation, thoracohumeral and glenohumeral external rotation angles were compared and a 2-way repeated-measures ANOVA was used to calculate the effects of end-range determination (passive versus active) across groups (athlete and non-athlete). A significant main effect (p external end-range angles was observed while the highest end-range determination values were associated with passive motion. No differences were observed between the athletic or non-athletic groups for either thoracohumeral (p = 0.784) or glenohumeral (p = 0.364) motion.

  16. Evaluation of hip internal and external rotation range of motion as an injury risk factor for hip, abdominal and groin injuries in professional baseball players

    Directory of Open Access Journals (Sweden)

    Xinning Li

    2015-12-01

    Full Text Available Normal hip range of motion (ROM is essential in running and transfer of energy from lower to upper extremities during overhead throwing. Dysfunctional hip ROM may alter lower extremity kinematics and predispose athletes to hip and groin injuries. The purpose of this study is characterize hip internal/external ROM (Arc and its effect on the risk of hip, hamstring, and groin injuries in professional baseball players. Bilateral hip internal and external ROM was measured on all baseball players (N=201 in one professional organization (major and minor league during spring training. Players were organized according to their respective positions. All injuries were documented prospectively for an entire MLB season (2010 to 2011. Data was analyzed according to position and injuries during the season. Total number of players (N=201 with an average age of 24±3.6 (range=17-37. Both pitchers (N=93 and catchers (N=22 had significantly decreased mean hip internal rotation and overall hip arc of motion compared to the positional players (N=86. Players with hip, groin, and hamstring injury also had decreased hip rotation arc when compared to the normal group. Overall, there is a correlation between decreased hip internal rotation and total arc of motion with hip, hamstring, and groin injuries.

  17. Bayesian noise-reduction in Arabia/Somalia and Nubia/Arabia finite rotations since ˜20 Ma: Implications for Nubia/Somalia relative motion

    Science.gov (United States)

    Iaffaldano, Giampiero; Hawkins, Rhys; Sambridge, Malcolm

    2014-04-01

    Knowledge of Nubia/Somalia relative motion since the Early Neogene is of particular importance in the Earth Sciences, because it (i) impacts on inferences on African dynamic topography; and (ii) allows us to link plate kinematics within the Indian realm with those within the Atlantic basin. The contemporary Nubia/Somalia motion is well known from geodetic observations. Precise estimates of the past-3.2-Myr average motion are also available from paleo-magnetic observations. However, little is known of the Nubia/Somalia motion prior to ˜3.2 Ma, chiefly because the Southwest Indian Ridge spread slowly, posing a challenge to precisely identify magnetic lineations. This also makes the few observations available particularly prone to noise. Here we reconstruct Nubia/Somalia relative motions since ˜20 Ma from the alternative plate-circuit Nubia-Arabia-Somalia. We resort to trans-dimensional hierarchical Bayesian Inference, which has proved effective in reducing finite-rotation noise, to unravel the Arabia/Somalia and Arabia/Nubia motions. We combine the resulting kinematics to reconstruct the Nubia/Somalia relative motion since ˜20 Ma. We verify the validity of the approach by comparing our reconstruction with the available record for the past ˜3.2 Myr, obtained through Antarctica. Results indicate that prior to ˜11 Ma the total motion between Nubia and Somalia was faster than today. Furthermore, it featured a significant strike-slip component along the Nubia/Somalia boundary. It is only since ˜11 Ma that Nubia diverges away from Somalia at slower rates, comparable to the present-day one. Kinematic changes of some 20% might have occurred in the period leading to the present-day, but plate-motion steadiness is also warranted within the uncertainties.

  18. Do axes of rotation change during fast and slow motions of the dominant and non-dominate arms?

    Directory of Open Access Journals (Sweden)

    Pagano Christopher

    2011-12-01

    Full Text Available The velocity-dependent change in rotational axes observed in the control of unconstrained 3D arm rotations for the dominant limb seems to conform to a minimum inertia resistance (MIR principle [4]. This is an efficient biomechanical solution that allows for the reduction of torques. We tested whether the MIR principle governs rotating movement when subjects were instructed to maintain the shoulder-elbow joint axis close to horizontal for both dominant and non dominant limbs. Subjects (n=12 performed externalinternal rotations of their arms in two angular positions (90° versus 150°, two angular velocities (slow (S versus fast (F, and in two sensory conditions (kinaesthetic (K versus visuo- kinaesthetic (VK. We expected more scattered displacements of the rotation axis employed for rotating the non dominant limb compared to the dominant limb. The results showed that the rotational axis of a multiarticulated limb coincided with SH-EL at S & F velocity for both arms.

  19. Radiation chemistry in high pressure paying attention to molecular motion and alignment

    International Nuclear Information System (INIS)

    Sasuga, Tsuneo

    1978-01-01

    Effects of high pressure or radiation-induced cross-linking of synthetic rubbers and polymerization of methacrylates and acrylonitrile (AN) have been studied paying attention to molecular motion and alignment. The following were revealed from radiation-induced crosslinking reaction, pressure-volume-temperature (P-V-T) measurement and chemical relaxation of polymer crosslinked at high pressure: (1) The rate of crosslinking is increased in compression especially in polymers containing double bonds, due to chain reaction through double bonds. (2) Crosslinking points of the polymer with double bonds crosslinked at high pressure are dispersed as cluster. (3) Crosslinking reaction is intimately related with change of the molecular motion in a polymer under pressure. Van't Hoff plots of methacrylates and AN breaked at a pressure depending on the monomer. The pressure giving the breaks depends on length of methacrylate. P-V curves of the polymer-monomer coexistence system as-polymerized exhibit peculiar behavior at the pressure giving the breaks. AN exhibits complicated polymerization behavior at a pressure changing compressibility of the monomer. From above results etc. it is concluded that monomer molecules are aligned in short range at a pressure corresponding to geometrical structure of the monomer molecules. (auth.)

  20. Rotational Spectroscopy of the NH{sub 3}–H{sub 2} Molecular Complex

    Energy Technology Data Exchange (ETDEWEB)

    Surin, L. A.; Schlemmer, S. [I. Physikalisches Institut, University of Cologne, Zülpicher Str. 77, D-50937 Cologne (Germany); Tarabukin, I. V. [Institute of Spectroscopy of Russian Academy of Sciences, Fizicheskaya Str. 5, 108840 Troitsk, Moscow, Russia (Russian Federation); Breier, A. A.; Giesen, T. F. [Institute of Physics, University of Kassel, Heinrich-Plett-Str. 40, D-34132 Kassel (Germany); McCarthy, M. C. [Harvard-Smithsonian Center for Astrophysics, Cambridge, MA 02138 (United States); Avoird, A. van der, E-mail: surin@ph1.uni-koeln.de, E-mail: A.vanderAvoird@theochem.ru.nl [Theoretical Chemistry, Institute for Molecules and Materials, Radboud University, Heyendaalseweg 135, 6525 AJ Nijmegen (Netherlands)

    2017-03-20

    We report the first high resolution spectroscopic study of the NH{sub 3}–H{sub 2} van der Waals molecular complex. Three different experimental techniques, a molecular beam Fourier transform microwave spectrometer, a millimeter-wave intracavity jet OROTRON spectrometer, and a submillimeter-wave jet spectrometer with multipass cell, were used to detect pure rotational transitions of NH{sub 3}–H{sub 2} in the wide frequency range from 39 to 230 GHz. Two nuclear spin species, ( o )-NH{sub 3}–( o )-H{sub 2} and ( p )-NH{sub 3}–( o )-H{sub 2}, have been assigned as carriers of the observed lines on the basis of accompanying rovibrational calculations performed using the ab initio intermolecular potential energy surface (PES) of Maret et al. The experimental spectra were compared with the theoretical bound state results, thus providing a critical test of the quality of the NH{sub 3}–H{sub 2} PES, which is a key issue for reliable computations of the collisional excitation and de-excitation of ammonia in the dense interstellar medium.

  1. Isotopic studies of trans- and cis-HOCO using rotational spectroscopy: Formation, chemical bonding, and molecular structures

    Energy Technology Data Exchange (ETDEWEB)

    McCarthy, Michael C., E-mail: mccarthy@cfa.harvard.edu; Martinez, Oscar; Crabtree, Kyle N.; Martin-Drumel, Marie-Aline [Harvard-Smithsonian Center for Astrophysics, 60 Garden Street, Cambridge, Massachusetts 02138, USA and School of Engineering and Applied Sciences, Harvard University, 29 Oxford Street, Cambridge, Massachusetts 02138 (United States); McGuire, Brett A. [National Radio Astronomy Observatory, Charlottesville, Virginia 22901 (United States); Harvard-Smithsonian Center for Astrophysics, 60 Garden Street, Cambridge, Massachusetts 02138, USA and School of Engineering and Applied Sciences, Harvard University, 29 Oxford Street, Cambridge, Massachusetts 02138 (United States); Stanton, John F. [Department of Chemistry and Biochemistry, The University of Texas at Austin, 1 University Station A5300, Austin, Texas 78712-0165 (United States)

    2016-03-28

    HOCO is an important intermediate in combustion and atmospheric processes because the OH + CO → H + CO{sub 2} reaction represents the final step for the production of CO{sub 2} in hydrocarbon oxidation, and theoretical studies predict that this reaction proceeds via various intermediates, the most important being this radical. Isotopic investigations of trans- and cis-HOCO have been undertaken using Fourier transform microwave spectroscopy and millimeter-wave double resonance techniques in combination with a supersonic molecular beam discharge source to better understand the formation, chemical bonding, and molecular structures of this radical pair. We find that trans-HOCO can be produced almost equally well from either OH + CO or H + CO{sub 2} in our discharge source, but cis-HOCO appears to be roughly two times more abundant when starting from H + CO{sub 2}. Using isotopically labelled precursors, the OH + C{sup 18}O reaction predominately yields HOC{sup 18}O for both isomers, but H{sup 18}OCO is observed as well, typically at the level of 10%-20% that of HOC{sup 18}O; the opposite propensity is found for the {sup 18}OH + CO reaction. DO + C{sup 18}O yields similar ratios between DOC{sup 18}O and D{sup 18}OCO as those found for OH + C{sup 18}O, suggesting that some fraction of HOCO (or DOCO) may be formed from the back-reaction H + CO{sub 2}, which, at the high pressure of our gas expansion, can readily occur. The large {sup 13}C Fermi-contact term (a{sub F}) for trans- and cis-HO{sup 13}CO implicates significant unpaired electronic density in a σ-type orbital at the carbon atom, in good agreement with theoretical predictions. By correcting the experimental rotational constants for zero-point vibration motion calculated theoretically using second-order vibrational perturbation theory, precise geometrical structures have been derived for both isomers.

  2. Derivatization and diffusive motion of molecular fullerenes: Ab initio and atomistic simulations

    Energy Technology Data Exchange (ETDEWEB)

    Berdiyorov, G., E-mail: gberdiyorov@qf.org.qa; Tabet, N. [Qatar Environment and Energy Research Institute (QEERI), Hamad Ben Khalifa University (HBKU), Qatar Foundation, P.O. Box 5825, Doha (Qatar); Harrabi, K. [Department of Physics, King Fahd University of Petroleum and Minerals, 31261 Dhahran (Saudi Arabia); Mehmood, U.; Hussein, I. A. [Department of Chemical Engineering, King Fahd University of Petroleum and Minerals, 31261 Dharan (Saudi Arabia); Peeters, F. M. [Departement Fysica, Universiteit Antwerpen, Groenenborgerlaan 171, B-2020 Antwerpen (Belgium); Zhang, J. [Department of Materials and London Centre for Nanotechnology, Imperial College London, SW7 2AZ London (United Kingdom); McLachlan, M. A. [Department of Materials and Centre for Plastic Electronics, Imperial College London, SW7 2AZ London (United Kingdom)

    2015-07-14

    Using first principles density functional theory in combination with the nonequilibrium Green's function formalism, we study the effect of derivatization on the electronic and transport properties of C{sub 60} fullerene. As a typical example, we consider [6,6]-phenyl-C{sub 61}-butyric acid methyl ester (PCBM), which forms one of the most efficient organic photovoltaic materials in combination with electron donating polymers. Extra peaks are observed in the density of states (DOS) due to the formation of new electronic states localized at/near the attached molecule. Despite such peculiar behavior in the DOS of an isolated molecule, derivatization does not have a pronounced effect on the electronic transport properties of the fullerene molecular junctions. Both C{sub 60} and PCBM show the same response to finite voltage biasing with new features in the transmission spectrum due to voltage induced delocalization of some electronic states. We also study the diffusive motion of molecular fullerenes in ethanol solvent and inside poly(3-hexylthiophene) lamella using reactive molecular dynamics simulations. We found that the mobility of the fullerene reduces considerably due to derivatization; the diffusion coefficient of C{sub 60} is an order of magnitude larger than the one for PCBM.

  3. Imaging Molecular Motion: Femtosecond X-Ray Scattering of an Electrocyclic Chemical Reaction

    Science.gov (United States)

    Minitti, M. P.; Budarz, J. M.; Kirrander, A.; Robinson, J. S.; Ratner, D.; Lane, T. J.; Zhu, D.; Glownia, J. M.; Kozina, M.; Lemke, H. T.; Sikorski, M.; Feng, Y.; Nelson, S.; Saita, K.; Stankus, B.; Northey, T.; Hastings, J. B.; Weber, P. M.

    2015-06-01

    Structural rearrangements within single molecules occur on ultrafast time scales. Many aspects of molecular dynamics, such as the energy flow through excited states, have been studied using spectroscopic techniques, yet the goal to watch molecules evolve their geometrical structure in real time remains challenging. By mapping nuclear motions using femtosecond x-ray pulses, we have created real-space representations of the evolving dynamics during a well-known chemical reaction and show a series of time-sorted structural snapshots produced by ultrafast time-resolved hard x-ray scattering. A computational analysis optimally matches the series of scattering patterns produced by the x rays to a multitude of potential reaction paths. In so doing, we have made a critical step toward the goal of viewing chemical reactions on femtosecond time scales, opening a new direction in studies of ultrafast chemical reactions in the gas phase.

  4. SU-F-J-158: Respiratory Motion Resolved, Self-Gated 4D-MRI Using Rotating Cartesian K-Space Sampling

    Energy Technology Data Exchange (ETDEWEB)

    Han, F; Zhou, Z; Yang, Y; Sheng, K; Hu, P [UCLA School of Medicine, Los Angeles, CA (United States)

    2016-06-15

    Purpose: Dynamic MRI has been used to quantify respiratory motion of abdominal organs in radiation treatment planning. Many existing 4D-MRI methods based on 2D acquisitions suffer from limited slice resolution and additional stitching artifacts when evaluated in 3D{sup 1}. To address these issues, we developed a 4D-MRI (3D dynamic) technique with true 3D k-space encoding and respiratory motion self-gating. Methods: The 3D k-space was acquired using a Rotating Cartesian K-space (ROCK) pattern, where the Cartesian grid was reordered in a quasi-spiral fashion with each spiral arm rotated using golden angle{sup 2}. Each quasi-spiral arm started with the k-space center-line, which were used as self-gating{sup 3} signal for respiratory motion estimation. The acquired k-space data was then binned into 8 respiratory phases and the golden angle ensures a near-uniform k-space sampling in each phase. Finally, dynamic 3D images were reconstructed using the ESPIRiT technique{sup 4}. 4D-MRI was performed on 6 healthy volunteers, using the following parameters (bSSFP, Fat-Sat, TE/TR=2ms/4ms, matrix size=500×350×120, resolution=1×1×1.2mm, TA=5min, 8 respiratory phases). Supplemental 2D real-time images were acquired in 9 different planes. Dynamic locations of the diaphragm dome and left kidney were measured from both 4D and 2D images. The same protocol was also performed on a MRI-compatible motion phantom where the motion was programmed with different amplitude (10–30mm) and frequency (3–10/min). Results: High resolution 4D-MRI were obtained successfully in 5 minutes. Quantitative motion measurements from 4D-MRI agree with the ones from 2D CINE (<5% error). The 4D images are free of the stitching artifacts and their near-isotropic resolution facilitates 3D visualization and segmentation of abdominal organs such as the liver, kidney and pancreas. Conclusion: Our preliminary studies demonstrated a novel ROCK 4D-MRI technique with true 3D k-space encoding and respiratory

  5. Molecular dynamics test of the Brownian description of Na+ motion in water

    International Nuclear Information System (INIS)

    Wilson, M.A.; Pohorille, A.; Pratt, L.R.

    1985-01-01

    The autocorrelation function of the velocity of an infinitely dilute Na + ion in aqueous solution, and the autocorrelation function of the force exerted on a stationary Na + under the same conditions are evaluated by molecular dynamics calculations. The results are used to test the accuracy of Brownian motion assumptions which are basic to hydrodynamic models of ion dynamics in solution. The self-diffusion coefficient of the Na + ion predicted by Brownian motion theory is (0.65 +- 0.1) x 10 -5 cm 2 /s. This value is about 60% greater than the one obtained for the proper dynamics of the finite mass ion, (0.4 +- 0.1) x 10 -5 cm 2 /s. The numerically correct velocity autocorrelation function is nonexponential, and the autocorrelation of the force on the stationary ion does not decay faster than the ion velocity autocorrelation function. Motivated by previous hydrodynamic modeling of friction kernels, we examine the approximation in which the memory function for the velocity autocorrelation function is identified with the autocorrelation function of the force on the stationary ion. The overall agreement between this approximation for the velocity autocorrelation function and the numerically correct answer is quite good

  6. MILKY WAY STAR-FORMING COMPLEXES AND THE TURBULENT MOTION OF THE GALAXY'S MOLECULAR GAS

    International Nuclear Information System (INIS)

    Lee, Eve J.; Rahman, Mubdi; Murray, Norman

    2012-01-01

    We analyze Spitzer GLIMPSE, Midcourse Space Experiment (MSX), and Wilkinson Microwave Anisotropy Probe (WMAP) images of the Milky Way to identify 8 μm and free-free sources in the Galaxy. Seventy-two of the 88 WMAP sources have coverage in the GLIMPSE and MSX surveys suitable for identifying massive star-forming complexes (SFCs). We measure the ionizing luminosity functions of the SFCs and study their role in the turbulent motion of the Galaxy's molecular gas. We find a total Galactic free-free flux f ν = 46,177.6 Jy; the 72 WMAP sources with full 8 μm coverage account for 34,263.5 Jy (∼75%), with both measurements made at ν = 94 GHz (W band). We find a total of 280 SFCs, of which 168 have unique kinematic distances and free-free luminosities. We use a simple model for the radial distribution of star formation to estimate the free-free and ionizing luminosity for the sources lacking distance determinations. The total dust-corrected ionizing luminosity is Q = (2.9 ± 0.5) × 10 53 photons s –1 , which implies a Galactic star formation rate of M-dot * = 1.2±0.2 M ☉ yr -1 . We present the (ionizing) luminosity function of the SFCs and show that 24 sources emit half the ionizing luminosity of the Galaxy. The SFCs appear as bubbles in GLIMPSE or MSX images; the radial velocities associated with the bubble walls allow us to infer the expansion velocity of the bubbles. We calculate the kinetic luminosity of the bubble expansion and compare it to the turbulent luminosity of the inner molecular disk. SFCs emitting 80% of the total Galactic free-free luminosity produce a kinetic luminosity equal to 65% of the turbulent luminosity in the inner molecular disk. This suggests that the expansion of the bubbles is a major driver of the turbulent motion of the inner Milky Way molecular gas.

  7. Intramolecular diffusive motion in alkane monolayers studied by high-resolution quasielastic neutron scattering and molecular dynamics simulations

    DEFF Research Database (Denmark)

    Hansen, Flemming Yssing; Criswell, L.; Fuhrmann, D

    2004-01-01

    Molecular dynamics simulations of a tetracosane (n-C24H50) monolayer adsorbed on a graphite basal-plane surface show that there are diffusive motions associated with the creation and annihilation of gauche defects occurring on a time scale of similar to0.1-4 ns. We present evidence...... that these relatively slow motions are observable by high-energy-resolution quasielastic neutron scattering (QNS) thus demonstrating QNS as a technique, complementary to nuclear magnetic resonance, for studying conformational dynamics on a nanosecond time scale in molecular monolayers....

  8. Improvement of a new rotation function for molecular replacement by designing new scoring functions and dynamic correlation coefficient

    Science.gov (United States)

    Jiang, Fan; Ding, Wei

    2010-10-01

    A previously published new rotation function has been improved by using a dynamic correlation coefficient as well as two new scoring functions of relative entropy and mean-square-residues to make the rotation function more robust and independent of a specific set of weights for scoring and ranking. The previously described new rotation function calculates the rotation function of molecular replacement by matching the search model directly with the Patterson vector map. The signal-to-noise ratio for the correct match was increased by averaging all the matching peaks. Several matching scores were employed to evaluate the goodness of matching. These matching scores were then combined into a single total score by optimizing a set of weights using the linear regression method. It was found that there exists an optimal set of weights that can be applied to the global rotation search and the correct solution can be ranked in the top 100 or less. However, this set of optimal weights in general is dependent on the search models and the crystal structures with different space groups and cell parameters. In this work, we try to solve this problem by designing a dynamic correlation coefficient. It is shown that the dynamic correlation coefficient works for a variety of space groups and cell parameters in the global search of rotation function. We also introduce two new matching scores: relative entropy and mean-square-residues. Last but not least, we discussed a valid method for the optimization of the adjustable parameters for matching vectors.

  9. Molecular dynamics simulations for the motion of evaporative droplets driven by thermal gradients along nanochannels

    KAUST Repository

    Wu, Congmin

    2013-04-04

    For a one-component fluid on a solid substrate, a thermal singularity may occur at the contact line where the liquid-vapor interface intersects the solid surface. Physically, the liquid-vapor interface is almost isothermal at the liquid-vapor coexistence temperature in one-component fluids while the solid surface is almost isothermal for solids of high thermal conductivity. Therefore, a temperature discontinuity is formed if the two isothermal interfaces are of different temperatures and intersect at the contact line. This leads to the so-called thermal singularity. The localized hydrodynamics involving evaporation/condensation near the contact line leads to a contact angle depending on the underlying substrate temperature. This dependence has been shown to lead to the motion of liquid droplets on solid substrates with thermal gradients (Xu and Qian 2012 Phys. Rev. E 85 061603). In the present work, we carry out molecular dynamics (MD) simulations as numerical experiments to further confirm the predictions made from our previous continuum hydrodynamic modeling and simulations, which are actually semi-quantitatively accurate down to the small length scales in the problem. Using MD simulations, we investigate the motion of evaporative droplets in one-component Lennard-Jones fluids confined in nanochannels with thermal gradients. The droplet is found to migrate in the direction of decreasing temperature of solid walls, with a migration velocity linearly proportional to the temperature gradient. This agrees with the prediction of our continuum model. We then measure the effect of droplet size on the droplet motion. It is found that the droplet mobility is inversely proportional to a dimensionless coefficient associated with the total rate of dissipation due to droplet movement. Our results show that this coefficient is of order unity and increases with the droplet size for the small droplets (∼10 nm) simulated in the present work. These findings are in semi

  10. Global rotation

    International Nuclear Information System (INIS)

    Rosquist, K.

    1980-01-01

    Global rotation in cosmological models is defined on an observational basis. A theorem is proved saying that, for rigid motion, the global rotation is equal to the ordinary local vorticity. The global rotation is calculated in the space-time homogeneous class III models, with Godel's model as a special case. It is shown that, with the exception of Godel's model, the rotation in these models becomes infinite for finite affine parameter values. In some directions the rotation changes sign and becomes infinite in a direction opposite to the local vorticity. The points of infinite rotation are identified as conjugate points along the null geodesics. The physical interpretation of the infinite rotation is discussed, and a comparison with the behaviour of the area distance at conjugate points is given. (author)

  11. Human otolith-ocular reflexes during off-vertical axis rotation: effect of frequency on tilt-translation ambiguity and motion sickness

    Science.gov (United States)

    Wood, Scott J.; Paloski, W. H. (Principal Investigator)

    2002-01-01

    The purpose of this study was to examine how the modulation of tilt and translation otolith-ocular responses during constant velocity off-vertical axis rotation varies as a function of stimulus frequency. Eighteen human subjects were rotated in darkness about their longitudinal axis 30 degrees off-vertical at stimulus frequencies between 0.05 and 0.8 Hz. The modulation of torsion decreased while the modulation of horizontal slow phase velocity (SPV) increased with increasing frequency. It is inferred that the ambiguity of otolith afferent information is greatest in the frequency region where tilt (torsion) and translational (horizontal SPV) otolith-ocular responses crossover. It is postulated that the previously demonstrated peak in motion sickness susceptibility during linear accelerations around 0.3 Hz is the result of frequency segregation of ambiguous otolith information being inadequate to distinguish between tilt and translation.

  12. New developments in neutron scattering for the study of molecular systems: structure and diffusive motions

    International Nuclear Information System (INIS)

    Volino, F.

    1976-01-01

    After a short review of the main concepts concerning the neutron and its interaction with matter, the authors focus their attention on the study of molecular systems by means of neutron scattering. Instead of reviewing the subject yet again, they limit themselves to the new kind of work which can be done now, with the combined help of high flux reactors and novel instruments. As examples, a few experiments performed at the Institut Laue-Langevin in Grenoble are described: a neutron diffraction study of liquid acetonitrile using a powder diffractometer installed at the hot source; three high-resolution quasi-elastic studies of molecular motions - in an organic solid, (PAA), an organic liquid (C 3 H 6 ) and a liquid crystal (TBBA) - made by combining measurements with high and ultra-high energy resolution spectrometers installed at the cold source. The concept of elastic incoherent structure factor (EISF) is extensively used for the analysis. Finally some prospects on possible future developments are presented. (orig./HK) [de

  13. Six-degree-of-freedom near-source seismic motions I: rotation-to-translation relations and synthetic examples

    Czech Academy of Sciences Publication Activity Database

    Brokešová, J.; Málek, Jiří

    2015-01-01

    Roč. 19, č. 2 (2015), s. 491-509 ISSN 1383-4649 R&D Projects: GA ČR GAP210/10/0925; GA MŠk LM2010008; GA ČR GA15-02363S Institutional support: RVO:67985891 Keywords : seismic rotation * near-source region * rotation-to-translation relations * numerical simulations * S-wave velocity Subject RIV: DC - Siesmology, Volcanology, Earth Structure Impact factor: 1.550, year: 2015

  14. Rotational spectrum of the molecular ion NH+ as a probe for α and me/mp variation

    International Nuclear Information System (INIS)

    Beloy, K.; Borschevsky, A.; Hauser, A. W.; Schwerdtfeger, P.; Kozlov, M. G.; Flambaum, V. V.

    2011-01-01

    We identify the molecular ion NH + as a potential candidate for probing variations in the fine-structure constant α and electron-to-proton mass ratio μ. NH + has an anomalously low-lying excited 4 Σ - state, being only a few hundred cm -1 above the ground 2 Π state. Being a light molecule, this proximity is such that rotational levels of the respective states are highly intermixed for low angular momenta. We find that several low-frequency transitions within the collective rotational spectrum experience enhanced sensitivity to α and μ variation. This is attributable to the close proximity of the 2 Π and 4 Σ - states, as well as the ensuing strong spin-orbit coupling between them. Suggestions that NH + may exist in interstellar space and recent predictions that trapped-ion precision spectroscopy will be adaptable to molecular ions make NH + a promising system for future astrophysical and laboratory studies of α and μ variation.

  15. Cervical flexion-rotation test and physiological range of motion - A comparative study of patients with myogenic temporomandibular disorder versus healthy subjects.

    Science.gov (United States)

    Greenbaum, Tzvika; Dvir, Zeevi; Reiter, Shoshana; Winocur, Ephraim

    2017-02-01

    Temporomandibular Disorders (TMD) refer to several common clinical disorders which involve the masticatory muscles, the temporomandibular joint (TMJ) and the adjacent structures. Although neck signs and symptoms are found with higher prevalence in TMD patients compared to the overall population, whether limitation of cervical mobility is an additional positive finding in this cohort is still an open question. To compare the physiological cervical range of motion (CROM) and the extent of rotation during cervical flexion (flexion-rotation test, FRT) in people with TMD (muscular origin) and healthy control subjects. The range of motion of the neck and FRT was measured in 20 women with myogenic TMD and 20 age matched healthy controls. Women with myogenic TMD had significantly lower FRT scores compared to their matched healthy women. No difference was found between groups in CROM in any of the planes of movement. The FRT was positive (less than 32°) in 90% of the TMD participants versus 5% in the healthy control but the findings were not correlated with TMD severity. The results point out a potential involvement of the upper cervical joints (c1-c2) in women with myogenic TMD. Copyright © 2016 Elsevier Ltd. All rights reserved.

  16. Discovery of a new motion mechanism of biomotors similar to the earth revolving around the sun without rotation.

    Science.gov (United States)

    Guo, Peixuan; Schwartz, Chad; Haak, Jeannie; Zhao, Zhengyi

    2013-11-01

    Biomotors have been classified into linear and rotational motors. For 35 years, it has been popularly believed that viral dsDNA-packaging apparatuses are pentameric rotation motors. Recently, a third class of hexameric motor has been found in bacteriophage phi29 that utilizes a mechanism of revolution without rotation, friction, coiling, or torque. This review addresses how packaging motors control dsDNA one-way traffic; how four electropositive layers in the channel interact with the electronegative phosphate backbone to generate four steps in translocating one dsDNA helix; how motors resolve the mismatch between 10.5 bases and 12 connector subunits per cycle of revolution; and how ATP regulates sequential action of motor ATPase. Since motors with all number of subunits can utilize the revolution mechanism, this finding helps resolve puzzles and debates concerning the oligomeric nature of packaging motors in many phage systems. This revolution mechanism helps to solve the undesirable dsDNA supercoiling issue involved in rotation. © 2013 The Authors. Published by Elsevier Inc. All rights reserved.

  17. Improvement of a new rotation function for molecular replacement by designing new scoring functions and dynamic correlation coefficient

    International Nuclear Information System (INIS)

    Fan, Jiang; Wei, Ding

    2010-01-01

    A previously published new rotation function has been improved by using a dynamic correlation coefficient as well as two new scoring functions of relative entropy and mean-square-residues to make the rotation function more robust and independent of a specific set of weights for scoring and ranking. The previously described new rotation function calculates the rotation function of molecular replacement by matching the search model directly with the Patterson vector map. The signal-to-noise ratio for the correct match was increased by averaging all the matching peaks. Several matching scores were employed to evaluate the goodness of matching. These matching scores were then combined into a single total score by optimizing a set of weights using the linear regression method. It was found that there exists an optimal set of weights that can be applied to the global rotation search and the correct solution can be ranked in the top 100 or less. However, this set of optimal weights in general is dependent on the search models and the crystal structures with different space groups and cell parameters. In this work, we try to solve this problem by designing a dynamic correlation coefficient. It is shown that the dynamic correlation coefficient works for a variety of space groups and cell parameters in the global search of rotation function. We also introduce two new matching scores: relative entropy and mean-square-residues. Last but not least, we discussed a valid method for the optimization of the adjustable parameters for matching vectors. (condensed matter: structure, thermal and mechanical properties)

  18. Tuple image multi-scale optical flow for detailed cardiac motion extraction: Application to left ventricle rotation analysis

    NARCIS (Netherlands)

    Assen, van H.C.; Florack, L.M.J.; Westenberg, J.J.M.; Haar Romenij, ter B.M.; Hamarneh, G.; Abugharbieh, R.

    2008-01-01

    We present a new method for detailed tracking of cardiac motion based on MR-tagging imaging, multi-scale optical flow, and HARP-like image filtering.In earlier work, we showed that the results obtained with our method correlate very well with Phase Contrast MRI. In this paper we combine the

  19. Laser spectroscopic visualization of hydrogen bond motions in liquid water

    Science.gov (United States)

    Bratos, S.; Leicknam, J.-Cl.; Pommeret, S.; Gallot, G.

    2004-12-01

    Ultrafast pump-probe experiments are described permitting a visualization of molecular motions in diluted HDO/D 2O solutions. The experiments were realized in the mid-infrared spectral region with a time resolution of 150 fs. They were interpreted by a careful theoretical analysis, based on the correlation function approach of statistical mechanics. Combining experiment and theory, stretching motions of the OH⋯O bonds as well as HDO rotations were 'filmed' in real time. It was found that molecular rotations are the principal agent of hydrogen bond breaking and making in water. Recent literatures covering the subject, including molecular dynamics simulations, are reviewed in detail.

  20. Off-Center Rotation of CuPc Molecular Rotor on a Bi(111) Surface and the Chiral Feature.

    Science.gov (United States)

    Sun, Kai; Tao, Min-Long; Tu, Yu-Bing; Wang, Jun-Zhong

    2017-05-04

    Molecular rotors with an off-center axis and the chiral feature of achiral CuPc molecules on a semi-metallic Bi(111) surface have been investigated by means of a scanning tunneling microscopy (STM) at liquid nitrogen (LN₂) temperature. The rotation axis of each CuPc molecular rotor is located at the end of a phthalocyanine group. As molecular coverage increases, the CuPc molecules are self-assembled into various nanoclusters and finally into two-dimensional (2D) domains, in which each CuPc molecule exhibits an apparent chiral feature. Such chiral features of the CuPc molecules can be attributed to the combined effect of asymmetric charge transfer between the CuPc and Bi(111) substrate, and the intermolecular van der Waals interactions.

  1. Using Co-located Rotational and Translational Ground-Motion Sensors to Characterize Seismic Scattering in the P-Wave Coda

    Science.gov (United States)

    Bartrand, J.; Abbott, R. E.

    2017-12-01

    We present data and analysis of a seismic data collect at the site of a historical underground nuclear explosion at Yucca Flat, a sedimentary basin on the Nevada National Security Site, USA. The data presented here consist of active-source, six degree-of-freedom seismic signals. The translational signals were collected with a Nanometrics Trillium Compact Posthole seismometer and the rotational signals were collected with an ATA Proto-SMHD, a prototype rotational ground motion sensor. The source for the experiment was the Seismic Hammer (a 13,000 kg weight-drop), deployed on two-kilometer, orthogonal arms centered on the site of the nuclear explosion. By leveraging the fact that compressional waves have no rotational component, we generated a map of subsurface scattering and compared the results to known subsurface features. To determine scattering intensity, signals were cut to include only the P-wave and its coda. The ratio of the time-domain signal magnitudes of angular velocity and translational acceleration were sectioned into three time windows within the coda and averaged within each window. Preliminary results indicate an increased rotation/translation ratio in the vicinity of the explosion-generated chimney, suggesting mode conversion of P-wave energy to S-wave energy at that location. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology and Engineering Solutions of Sandia LLC, a wholly owned subsidiary of Honeywell International Inc. for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-NA0003525.

  2. Molecular dynamics simulations of protein-tyrosine phosphatase 1B. I. Ligand-induced changes in the protein motions

    DEFF Research Database (Denmark)

    Peters, Günther H. J.; Frimurer, T.M.; Andersen, J.N.

    1999-01-01

    Activity of enzymes, such as protein tyrosine phosphatases (PTPs), is often associated with structural changes in the enzyme, resulting in selective and stereospecific reactions with the substrate. To investigate the effect of a substrate on the motions occurring in PTPs, we have performed...... molecular dynamics simulations of PTP1B and PTP1B complexed with a high-affinity peptide DADEpYL, where pY stands for phosphorylated tyrosine. The peptide sequence is derived from the epidermal growth factor receptor (EGFR(988-993)). Simulations were performed in water for 1 ns, and the concerted motions...... in the protein were analyzed using the essential dynamics technique. Our results indicate that the predominately internal motions in PTP1B occur in a subspace of only a few degrees of freedom. Upon substrate binding, the flexibility of the protein is reduced by similar to 10%. The largest effect is found...

  3. 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

    Science.gov (United States)

    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°.

  4. Segmentation along the Queen Charlotte Fault: The long-lived influence of plate-motion rotation and Explorer Ridge fracture zones

    Science.gov (United States)

    Miller, N. C.; Walton, M. A. L.; Brothers, D. S.; Haeussler, P. J.; Ten Brink, U. S.; Conrad, J. E.; Kluesner, J.; Andrews, B. D.

    2017-12-01

    The Queen Charlotte Fault (QCF) generally tracks the flow line for Pacific/North America (Pa/NA) relative motion since 20 Ma, indicating that the plate boundary localized along an optimally oriented small circle geometry. Rotation in Pa/NA motion at 10—12 Ma caused the QCF south of 53 N to be oblique to plate motion by 10—20. This oblique convergence appears to be accommodated in part by underthrusting of the Pacific Plate beneath Haida Gwaii and in part by slip on faults west of the QCF. On the west side of the QCF, a series of ridges and small basins oriented subparallel to either the QCF or relative plate motion form a 40-km-wide terrace. New high-resolution seismic reflection data image the seaward edge of the ridges as a vertical contact between horizontal or sometimes downwarped deep-sea sediments and west-vergent anticlinal structures within the ridges, supporting earlier interpretations that these ridges have accommodated some component of oblique motion. We argue that the ridges originated as step overs from fracture zones on Explorer Ridge, analogous to the current fault geometry at the southernmost end of the QCF. There, the Revere-Dellwood Fracture Zone (RDFZ) overlaps the QCF for 120 km and connects to the QCF via a more-optimally oriented extensional right step. 3.9—6.4 Mw strike-slip earthquakes along the RDFZ and a lack of contractional seafloor morphologies along the QCF south of the RDFZ-QCF right step suggest that the step over and reactivation along the RDFZ accommodates a majority of plate motion in this region. Kinematic reconstruction of ridges from 54—56 N indicates that they also originated in a similar location, potentially as right steps from either the RDFZ or Sovanco Fracture Zone. Similarly, the RDFZ flow path is coincident with a truncation of seafloor magnetic anomalies and the outer edge of the ridge-bounded terrace, which both parallel the QCF since at least the onset of Explorer Ridge spreading at 8 Ma. The RDFZ-QCF right

  5. Atomic motions in the αβ-region of glass-forming polymers: molecular versus mode coupling theory approach

    International Nuclear Information System (INIS)

    Colmenero, Juan; Narros, Arturo; Alvarez, Fernando; Arbe, Arantxa; Moreno, Angel J

    2007-01-01

    We present fully atomistic molecular dynamics simulation results on a main-chain polymer, 1,4-polybutadiene, in the merging region of the α- and β-relaxations. A real-space analysis reveals the occurrence of localized motions ('β-like') in addition to the diffusive structural relaxation. A molecular approach provides a direct connection between the local conformational changes reflected in the atomic motions and the secondary relaxations in this polymer. Such local processes occur just in the time window where the β-process of the mode coupling theory is expected. We show that the application of this theory is still possible and yields an unusually large value of the exponent parameter. This result might originate from the competition between two mechanisms for dynamic arrest: intermolecular packing and intramolecular barriers for local conformational changes ('β-like')

  6. Study of internal rotation in molecules using molecular orbital method in the CNDO/BW approximation

    International Nuclear Information System (INIS)

    Pedrosa, M.S.

    1987-10-01

    It is presented a LCAO-MO-SCF study of Internal Rotation for the molecules C 2 H 6 , CH 3 NH 2 , H 2 O 2 , and N 2 H 4 by ysing the CNDO/BW approximation and an M-center energy partition. Our results are compared with those obtained with the CNDO/2 approximation. It is shown that there are differences in the analysis of the process involved in the internal rotation barriers mechanism. Thus the interpretation of the results is strongly dependent on the parametrization used. (author) [pt

  7. Structure and molecular motion in three modifications of a binary C23H48-C24H50 paraffin

    International Nuclear Information System (INIS)

    Craievich, A.F.; Denicolo, I.; Doucet, J.

    1983-01-01

    The temperature dependence of the intensities of the (00l) X-ray reflections from a binary paraffin (C 23 H 48 -25% C 24 H 50 ) was determined, in order to obtain structure parameters related to the molecular motion and intramolecular defects. The long lattice spacing was also determined as a function of the temperature. All of these results are compared with the temperature dependence of the ratio of the two short lattice parameters. The clear correlation of all of these experimental results provides a close characterization of the molecular structures and their changes at the several solid state phase transitions. (Author) [pt

  8. Molecular motions of non-crystalline poly(aryl ether-ether-ketone) PEEK and influence of electron beam irradiation

    International Nuclear Information System (INIS)

    Sasuga, T.; Hagiwara, M.

    1985-01-01

    The dynamic mechanical relaxation of non-crystalline poly(aryl ether-ether-ketone) PEEK and the one irradiated with electron beam were studied. The three distinct γ, β, α' relaxation maxima were observed in unirradiated PEEK from low to high temperature. It was revealed from the study on the irradiation effects that three different molecular processes are overlapped in γ relaxation peak, i.e., molecular motion of water bound to main chain, local motion of main chain, and local mode of the aligned and/or oriented moiety. The β relaxation connected with the glass transition occurred at 150 deg C and it shifted to higher temperature by irradiation. The α' relaxation which can be attributed to rearrangement of molecular chain due to crystallization was observed in unirradiated PEEK approx. 180 deg C and its magnitude decreased with the increase in irradiation dose. This effect indicates the formation of structures inhibiting crystallization such as crosslinking and/or short branching during irradiation. A new relaxation, β', appeared in the temperature range of 40 deg to 100 deg C by irradiation and its magnitude increased with dose. This relaxation was attributed to rearrangement of molecular chain from loosened packing around chain ends, which were introduced into the non-crystalline region by chain scission under irradiation, to more rigid molecular packing. (author)

  9. A ROTATING MOLECULAR DISK TOWARD IRAS 18162-2048, THE EXCITING SOURCE OF HH 80-81

    International Nuclear Information System (INIS)

    Fernandez-Lopez, M.; Curiel, S.; Girart, J. M.; Gomez, Y.; Ho, P. T. P.; Patel, N.

    2011-01-01

    We present several molecular line emission arcsecond and subarcsecond observations obtained with the Submillimeter Array in the direction of the massive protostar IRAS 18162-2048, the exciting source of HH 80-81. The data clearly indicate the presence of a compact (radius ∼425-850 AU) SO 2 structure, enveloping the more compact (radius ∼ sun . The SO 2 spectral line data also allow us to constrain the structure temperature between 120 and 160 K and the volume density ∼> 2 x 10 9 cm -3 . We also find that such a rotating flattened system could be unstable due to gravitational disturbances. The data from C 17 O line emission show a dense core within this star-forming region. Additionally, the H 2 CO and SO emissions appear clumpy and trace the disk-like structure, a possible interaction between a molecular core and the outflows, and in part, the cavity walls excavated by the thermal radio jet.

  10. Respiratory motion-resolved, self-gated 4D-MRI using Rotating Cartesian K-space (ROCK): Initial clinical experience on an MRI-guided radiotherapy system.

    Science.gov (United States)

    Han, Fei; Zhou, Ziwu; Du, Dongsu; Gao, Yu; Rashid, Shams; Cao, Minsong; Shaverdian, Narek; Hegde, John V; Steinberg, Michael; Lee, Percy; Raldow, Ann; Low, Daniel A; Sheng, Ke; Yang, Yingli; Hu, Peng

    2018-06-01

    To optimize and evaluate the respiratory motion-resolved, self-gated 4D-MRI using Rotating Cartesian K-space (ROCK-4D-MRI) method in a 0.35 T MRI-guided radiotherapy (MRgRT) system. The study included seven patients with abdominal tumors treated on the MRgRT system. ROCK-4D-MRI and 2D-CINE, was performed immediately after one of the treatment fractions. Motion quantification based on 4D-MRI was compared with those based on 2D-CINE. The image quality of 4D-MRI was evaluated against 4D-CT. The gross tumor volumes (GTV) were defined based on individual respiratory phases of both 4D-MRI and 4D-CT and compared for their variability over the respiratory cycle. The motion measurements based on 4D-MRI matched well with 2D-CINE, with differences of 1.04 ± 0.52 mm in the superior-inferior and 0.54 ± 0.21 mm in the anterior-posterior directions. The image quality scores of 4D-MRI were significantly higher than 4D-CT, with better tumor contrast (3.29 ± 0.76 vs. 1.86 ± 0.90) and less motion artifacts (3.57 ± 0.53 vs. 2.29 ± 0.95). The GTVs were more consistent in 4D-MRI than in 4D-CT, with significantly smaller GTV variability (9.31 ± 4.58% vs. 34.27 ± 23.33%). Our study demonstrated the clinical feasibility of using the ROCK-4D-MRI to acquire high quality, respiratory motion-resolved 4D-MRI in a low-field MRgRT system. The 4D-MRI image could provide accurate dynamic information for radiotherapy treatment planning. Copyright © 2018 Elsevier B.V. All rights reserved.

  11. Asymptotic solutions of steady magneto-fluid-dynamic motion between two rotating disks with a small gap

    International Nuclear Information System (INIS)

    Xu, J.J.; Woo, J.T.

    1987-01-01

    The steady-state flow of a conducting fluid between two coaxial rotating disks in the presence of an axial magnetic field is considered for the following conditions: (1) the gap d between two disks is very small compared with the radial extension of the disks R; (2) the angular velocity of the disks is not too high, so that the thickness of the Eckman layer δ is still larger than the gap d, (d/δ) 1 /sup // 4 2 /d 2 . Under these conditions asymptotic solutions to the problem are obtained in terms of the small parameter Epsilon = d/R. The results show that to the lowest-order approximation, the electric properties of the disks are not important to the flow field, while the magnitude of the magnetic field plays an important role in the equilibrium flow profile

  12. Communication: Molecular gears

    Energy Technology Data Exchange (ETDEWEB)

    Burnell, E. Elliott, E-mail: elliott.burnell@ubc.ca [Chemistry Department, University of British Columbia, 2036 Main Mall, Vancouver, British Columbia V6T 1Z1 (Canada); Lange, Cornelis A. de, E-mail: c.a.de.lange@vu.nl [Atomic, Molecular and Laser Physics, Vrije Universiteit, De Boelelaan 1081, 1081 HV Amsterdam (Netherlands); Meerts, W. Leo, E-mail: leo.meerts@science.ru.nl [Atomic, Molecular and Laser Physics, Vrije Universiteit, De Boelelaan 1081, 1081 HV Amsterdam (Netherlands); Institute for Molecules and Materials, Radboud University Nijmegen, Heyendaalseweg 135, NL-6525 AJ Nijmegen (Netherlands)

    2016-09-07

    The {sup 1}H nuclear magnetic resonance spectrum of hexamethylbenzene orientationally ordered in the nematic liquid crystal ZLI-1132 is analysed using covariance matrix adaptation evolution strategy. The spectrum contains over 350 000 lines with many overlapping transitions, from which four independent direct dipolar couplings are obtained. The rotations of the six methyl groups appear to be correlated due to mutual steric hindrance. Adjacent methyl groups show counter-rotating or geared motion. Hexamethylbenzene thus behaves as a molecular hexagonal gear.

  13. Investigation of the motion of a viscous fluid in the vitreous cavity induced by eye rotations and implications for drug delivery

    International Nuclear Information System (INIS)

    Bonfiglio, Andrea; Repetto, Rodolfo; Stocchino, Alessandro; Siggers, Jennifer H

    2013-01-01

    Intravitreal drug delivery is a commonly used treatment for several retinal diseases. The objective of this research is to characterize and quantify the role of the vitreous humor motion, induced by saccadic movements, on drug transport processes in the vitreous chamber. A Perspex model of the human vitreous chamber was created, and filled with a purely viscous fluid, representing eyes with a liquefied vitreous humor or those containing viscous tamponade fluids. Periodic movements were applied to the model and the resulting three-dimensional (3D) flow fields were measured. Drug delivery within the vitreous chamber was investigated by calculating particle trajectories using integration over time of the experimental velocity fields. The motion of the vitreous humor generated by saccadic eye movements is intrinsically 3D. Advective mass transport largely overcomes molecular diffusive transport and is significantly anisotropic, leading to a much faster drug dispersion than in the case of stationary vitreous humor. Disregarding the effects of vitreous humor motion due to eye movements when predicting the efficiency of drug delivery treatments leads to significant underestimation of the drug transport coefficients, and this, in turn, will lead to significantly erroneous predictions of the concentration levels on the retina. (paper)

  14. Model-free methods of analyzing domain motions in proteins from simulation : A comparison of normal mode analysis and molecular dynamics simulation of lysozyme

    NARCIS (Netherlands)

    Hayward, S.; Kitao, A.; Berendsen, H.J.C.

    Model-free methods are introduced to determine quantities pertaining to protein domain motions from normal mode analyses and molecular dynamics simulations, For the normal mode analysis, the methods are based on the assumption that in low frequency modes, domain motions can be well approximated by

  15. Reply to Comment on ‘The motion of an arbitrarily rotating spherical projectile and its application to ball games’

    International Nuclear Information System (INIS)

    Robinson, Garry; Robinson, Ian

    2014-01-01

    Jensen (2014 Phys. Scr. 89 067001) presents arguments that the expressions that we have used in our recent paper (Robinson and Robinson 2013 Phys. Scr. 88 018101) for the lift force and possibly the drag force acting on a rotating spherical projectile are dimensionally incorrect and therefore cannot be valid. We acknowledge that the alternative equations suggested by Jensen are dimensionally correct, and may well be borne out by future experimental results. However, we demonstrate that our equations are in fact also dimensionally correct, the key concept being that of having the appropriate dimensions for the multiplying constants, an extensively used practice with experimentally determined laws. After a detailed discussion of the situation, a simple illustrative example of Hooke's law for the restoring force, F, due to a mass attached to a spring displaced by a distance x from its equilibrium position is presented, where the spring constant, k, has such units as to render the equation dimensionally correct. Finally we discuss the implications of some relevant existing experimental results for the lift force

  16. Internal rotation of 1-Aryl-3,3-dialkyltriazenes. Comparison of semiempirical molecular orbital calculations with far-infrared, Raman, and NMR spectroscopic results

    International Nuclear Information System (INIS)

    Panitz, J.C.; Lippert, T.; Wokaun, A.

    1994-01-01

    PM3 and AM1 semiempirical molecular orbital techniques are used to establish a model for internal rotation about the N 2 -N 3 axis of 1-aryl-3,3-dialkyltriazines. The PM3 method is satisfactory for obtaining agreement between the experimental and calculated results, but the AM1 method has an artifact in the potential energy curve of internal rotation about the N 2 -N 3 axis. 24 refs., 6 figs., 5 tabs

  17. Intramolecular excimer formation of diastereoisomeric model compounds of polystyrene in fluid solution: their local molecular motion and photophysical properties

    International Nuclear Information System (INIS)

    Itagaki, Hideyuki; Horie, Kazuyuki; Mita, Itaru; Washio, Masakazu; Tagawa, Seiichi; Tabata, Yoneho

    1989-01-01

    The dynamic process of intramolecular excimer formation in diasteroisomeric oligomers model compounds of polystyrene, was investigated by using a picosecond pulse radiolysis technique. Monomer fluorescence of all-racemic isomers decays single-exponentially, while that of other isomers decays dual-exponentially. Multicomponent fluorescence decay curves are supposed to be mainly induced by conformational changes. The results suggest that the excimer in oligostyrenes (or polystyrene) is formed mainly in meso diad. It is definitely proved that there exists singlet energy migration in styrene trimer and tetramer systems. The conformational change in PS3 and PS4 is concluded to occur by way of cooperative motions in backbone chains bond such as a crankshaft transition, not by way of independent rotation around each carbon-carbon bond of the backbone chain. (author)

  18. Effect of nuclear spin on chemical reactions and internal molecular rotation

    International Nuclear Information System (INIS)

    Sterna, L.L.

    1980-12-01

    Part I of this dissertation is a study of the magnetic isotope effect, and results are presented for the separation of 13 C and 12 C isotopes. Two models are included in the theoretical treatment of the effect. In the first model the spin states evolve quantum mechanically, and geminate recombination is calculated by numerically integrating the collision probability times the probability the radical pair is in a singlet state. In the second model the intersystem crossing is treated via first-order rate constants which are average values of the hyperfine couplings. Using these rate constants and hydrodynamic diffusion equations, an analytical solution, which accounts for all collisions, is obtained for the geminate recombination. The two reactions studied are photolysis of benzophenone and toluene and the photolytic decomposition of dibenzylketone (1,3-diphenyl-2-propanone). No magnetic isotope effect was observed in the benzophenone reaction. 13 C enrichment was observed for the dibenzylketone reaction, and this enrichment was substantially enhanced at intermediate viscosities and low temperatures. Part II of this dissertation is a presentation of theory and results for the use of Zeeman spin-lattice relaxation as a probe of methyl group rotation in the solid state. Experimental results are presented for the time and angular dependences of rotational polarization, the methyl group magnetic moment, and methyl-methyl steric interactions. The compounds studied are 2,6-dimethylphenol, methyl iodide, 1,4,5,8-tetramethylanthracene, 1,4,5,8-tetramethylnaphthalene, 1,2,4,5-tetramethylbenzene, and 2,3-dimethylmaleicanhydride

  19. Molecular Motion in Polymers: Mechanical Behavior of Polymers Near the Glass-Rubber Transition Temperature.

    Science.gov (United States)

    Sperling, L. H.

    1982-01-01

    The temperature at which the onset of coordinated segmental motion begins is called the glass-rubber transition temperature (Tg). Natural rubber at room temperature is a good example of a material above its Tg. Describes an experiment examining the response of a typical polymer to temperature variations above and below Tg. (Author/JN)

  20. Gearing motion in cogwheel pairs of molecular rotors: weak-coupling limit

    Czech Academy of Sciences Publication Activity Database

    Kaleta, Jiří; Michl, Josef; Méziere, C.; Simonov, S.; Zorina, L.; Wzietek, P.; Rodríguez-Fortea, A.; Canadell, E.; Batail, P.

    2015-01-01

    Roč. 17, č. 41 (2015), s. 7829-7834 ISSN 1466-8033 EU Projects: European Commission(XE) 227756 - DIPOLAR ROTOR ARRAY Institutional support: RVO:61388963 Keywords : organic frameworks * correlated motion * dynamics Subject RIV: CC - Organic Chemistry Impact factor: 3.849, year: 2015 http://pubs.rsc.org/en/content/articlepdf/2015/ce/c5ce01372k

  1. Asymptotic behavior of a rotational population distribution in a molecular quantum-kicked rotor with ideal quantum resonance

    Energy Technology Data Exchange (ETDEWEB)

    Matsuoka, Leo, E-mail: leo-matsuoka@hiroshima-u.ac.jp [Graduate School of Engineering, Hiroshima University, Kagamiyama, Higashi-Hiroshima, 739-8527 (Japan); Segawa, Etsuo [Graduate School of Information Sciences, Tohoku University, Aoba, Sendai 980-8579 (Japan); Yuki, Kenta [Graduate School of Engineering, Hiroshima University, Kagamiyama, Higashi-Hiroshima, 739-8527 (Japan); Konno, Norio [Department of Applied Mathematics, Faculty of Engineering, Yokohama National University, Hodogaya, Yokohama 240-8501 (Japan); Obata, Nobuaki [Graduate School of Information Sciences, Tohoku University, Aoba, Sendai 980-8579 (Japan)

    2017-06-09

    We performed a mathematical analysis of the time-dependent dynamics of a quantum-kicked rotor implemented in a diatomic molecule under the condition of ideal quantum resonance. We examined a model system featuring a diatomic molecule in a periodic train of terahertz pulses, regarding the molecule as a rigid rotor with the state-dependent transition moment and including the effect of the magnetic quantum number M. We derived the explicit expression for the asymptotic distribution of a rotational population by making the transition matrix correspondent with a sequence of ultraspherical polynomials. The mathematical results obtained were validated by numerical simulations. - Highlights: • The behavior of the molecular quantum-kicked rotor was mathematically investigated. • The matrix elements were made correspondent with the ultraspherical polynomials. • The explicit formula for asymptotic distribution was obtained. • Complete agreement with the numerical simulation was verified.

  2. A molecular dynamics study of the effects of fast molecular motions on solid-state NMR parameters

    Czech Academy of Sciences Publication Activity Database

    Dračínský, Martin; Hodgkinson, P.

    2013-01-01

    Roč. 15, č. 43 (2013), s. 8705-8712 ISSN 1466-8033 Grant - others:Seventh Framework Programme of the European Union(XE) FP7-299242 People Institutional support: RVO:61388963 Keywords : molecular dynamics * DFT calculations * NMR spectroscopy Subject RIV: CC - Organic Chemistry Impact factor: 3.858, year: 2013

  3. The use of anatomical information for molecular image reconstruction algorithms: Attention/Scatter correction, motion compensation, and noise reduction

    Energy Technology Data Exchange (ETDEWEB)

    Chun, Se Young [School of Electrical and Computer Engineering, Ulsan National Institute of Science and Technology (UNIST), Ulsan (Korea, Republic of)

    2016-03-15

    PET and SPECT are important tools for providing valuable molecular information about patients to clinicians. Advances in nuclear medicine hardware technologies and statistical image reconstruction algorithms enabled significantly improved image quality. Sequentially or simultaneously acquired anatomical images such as CT and MRI from hybrid scanners are also important ingredients for improving the image quality of PET or SPECT further. High-quality anatomical information has been used and investigated for attenuation and scatter corrections, motion compensation, and noise reduction via post-reconstruction filtering and regularization in inverse problems. In this article, we will review works using anatomical information for molecular image reconstruction algorithms for better image quality by describing mathematical models, discussing sources of anatomical information for different cases, and showing some examples.

  4. A rotating bag model for hadrons. 2

    International Nuclear Information System (INIS)

    Iwasaki, Masaharu

    1994-01-01

    The MIT bag model is modified in order to describe rotational motion of hadrons. It has a kind of 'diatomic molecular' structure; The rotational excitation of the MIT bag is described by the polarized two colored sub-bags which are connected with each other by the gluon flux. One sub-bag contains a quark and the other has an antiquark for mesons. For baryons, the latter sub-bag contains the remaining two quarks instead of the antiquark. The Regge trajectories of hadrons are explained qualitatively by our new model with the usual MIT bag parameters. In particular the Regge slopes are reproduced fairly well. It is also pointed out that the gluon flux plays an important role in the rotational motion of hadrons. (author)

  5. Investigating the significance of zero-point motion in small molecular clusters of sulphuric acid and water

    International Nuclear Information System (INIS)

    Stinson, Jake L.; Ford, Ian J.; Kathmann, Shawn M.

    2014-01-01

    The nucleation of particles from trace gases in the atmosphere is an important source of cloud condensation nuclei, and these are vital for the formation of clouds in view of the high supersaturations required for homogeneous water droplet nucleation. The methods of quantum chemistry have increasingly been employed to model nucleation due to their high accuracy and efficiency in calculating configurational energies; and nucleation rates can be obtained from the associated free energies of particle formation. However, even in such advanced approaches, it is typically assumed that the nuclei have a classical nature, which is questionable for some systems. The importance of zero-point motion (also known as quantum nuclear dynamics) in modelling small clusters of sulphuric acid and water is tested here using the path integral molecular dynamics method at the density functional level of theory. The general effect of zero-point motion is to distort the mean structure slightly, and to promote the extent of proton transfer with respect to classical behaviour. In a particular configuration of one sulphuric acid molecule with three waters, the range of positions explored by a proton between a sulphuric acid and a water molecule at 300 K (a broad range in contrast to the confinement suggested by geometry optimisation at 0 K) is clearly affected by the inclusion of zero point motion, and similar effects are observed for other configurations

  6. Rotational dynamics of propylene inside Na-Y zeolite cages

    Indian Academy of Sciences (India)

    We report here the quasielastic neutron scattering (QENS) studies on the dynamics of propylene inside Na-Y zeolite using triple axis spectrometer (TAS) at Dhruva reactor, Trombay. Molecular dynamics (MD) simulations performed on the system had shown that the rotational motion involves energy larger than that involved ...

  7. Brownian motion probe for water-ethanol inhomogeneous mixtures

    Science.gov (United States)

    Furukawa, Kazuki; Judai, Ken

    2017-12-01

    Brownian motion provides information regarding the microscopic geometry and motion of molecules, insofar as it occurs as a result of molecular collisions with a colloid particle. We found that the mobility of polystyrene beads from the Brownian motion in a water-ethanol mixture is larger than that predicted from the liquid shear viscosity. This indicates that mixing water and ethanol is inhomogeneous in micron-sized probe beads. The discrepancy between the mobility of Brownian motion and liquid mobility can be explained by the way the rotation of the beads in an inhomogeneous viscous solvent converts the translational movement.

  8. Extended Thermodynamics of Rarefied Polyatomic Gases: 15-Field Theory Incorporating Relaxation Processes of Molecular Rotation and Vibration

    Directory of Open Access Journals (Sweden)

    Takashi Arima

    2018-04-01

    Full Text Available After summarizing the present status of Rational Extended Thermodynamics (RET of gases, which is an endeavor to generalize the Navier–Stokes and Fourier (NSF theory of viscous heat-conducting fluids, we develop the molecular RET theory of rarefied polyatomic gases with 15 independent fields. The theory is justified, at mesoscopic level, by a generalized Boltzmann equation in which the distribution function depends on two internal variables that take into account the energy exchange among the different molecular modes of a gas, that is, translational, rotational, and vibrational modes. By adopting the generalized Bhatnagar, Gross and Krook (BGK-type collision term, we derive explicitly the closed system of field equations with the use of the Maximum Entropy Principle (MEP. The NSF theory is derived from the RET theory as a limiting case of small relaxation times via the Maxwellian iteration. The relaxation times introduced in the theory are shown to be related to the shear and bulk viscosities and heat conductivity.

  9. Shifting of infrared radiation using rotational raman resonances in diatomic molecular gases

    Science.gov (United States)

    Kurnit, Norman A.

    1980-01-01

    A device for shifting the frequency of infrared radiation from a CO.sub.2 laser by stimulated Raman scattering in either H.sub.2 or D.sub.2. The device of the preferred embodiment comprises an H.sub.2 Raman laser having dichroic mirrors which are reflective for 16 .mu.m radiation and transmittive for 10 .mu.m, disposed at opposite ends of an interaction cell. The interaction cell contains a diatomic molecular gas, e.g., H.sub.2, D.sub.2, T.sub.2, HD, HT, DT and a capillary waveguide disposed within the cell. A liquid nitrogen jacket is provided around the capillary waveguide for the purpose of cooling. In another embodiment the input CO.sub.2 radiation is circularly polarized using a Fresnel rhomb .lambda./4 plate and applied to an interaction cell of much longer length for single pass operation.

  10. Earth Rotation

    Science.gov (United States)

    Dickey, Jean O.

    1995-01-01

    The study of the Earth's rotation in space (encompassing Universal Time (UT1), length of day, polar motion, and the phenomena of precession and nutation) addresses the complex nature of Earth orientation changes, the mechanisms of excitation of these changes and their geophysical implications in a broad variety of areas. In the absence of internal sources of energy or interactions with astronomical objects, the Earth would move as a rigid body with its various parts (the crust, mantle, inner and outer cores, atmosphere and oceans) rotating together at a constant fixed rate. In reality, the world is considerably more complicated, as is schematically illustrated. The rotation rate of the Earth's crust is not constant, but exhibits complicated fluctuations in speed amounting to several parts in 10(exp 8) [corresponding to a variation of several milliseconds (ms) in the Length Of the Day (LOD) and about one part in 10(exp 6) in the orientation of the rotation axis relative to the solid Earth's axis of figure (polar motion). These changes occur over a broad spectrum of time scales, ranging from hours to centuries and longer, reflecting the fact that they are produced by a wide variety of geophysical and astronomical processes. Geodetic observations of Earth rotation changes thus provide insights into the geophysical processes illustrated, which are often difficult to obtain by other means. In addition, these measurements are required for engineering purposes. Theoretical studies of Earth rotation variations are based on the application of Euler's dynamical equations to the problem of finding the response of slightly deformable solid Earth to variety of surface and internal stresses.

  11. Does ℏ play a role in multidimensional spectroscopy? Reduced hierarchy equations of motion approach to molecular vibrations.

    Science.gov (United States)

    Sakurai, Atsunori; Tanimura, Yoshitaka

    2011-04-28

    To investigate the role of quantum effects in vibrational spectroscopies, we have carried out numerically exact calculations of linear and nonlinear response functions for an anharmonic potential system nonlinearly coupled to a harmonic oscillator bath. Although one cannot carry out the quantum calculations of the response functions with full molecular dynamics (MD) simulations for a realistic system which consists of many molecules, it is possible to grasp the essence of the quantum effects on the vibrational spectra by employing a model Hamiltonian that describes an intra- or intermolecular vibrational motion in a condensed phase. The present model fully includes vibrational relaxation, while the stochastic model often used to simulate infrared spectra does not. We have employed the reduced quantum hierarchy equations of motion approach in the Wigner space representation to deal with nonperturbative, non-Markovian, and nonsecular system-bath interactions. Taking the classical limit of the hierarchy equations of motion, we have obtained the classical equations of motion that describe the classical dynamics under the same physical conditions as in the quantum case. By comparing the classical and quantum mechanically calculated linear and multidimensional spectra, we found that the profiles of spectra for a fast modulation case were similar, but different for a slow modulation case. In both the classical and quantum cases, we identified the resonant oscillation peak in the spectra, but the quantum peak shifted to the red compared with the classical one if the potential is anharmonic. The prominent quantum effect is the 1-2 transition peak, which appears only in the quantum mechanically calculated spectra as a result of anharmonicity in the potential or nonlinearity of the system-bath coupling. While the contribution of the 1-2 transition is negligible in the fast modulation case, it becomes important in the slow modulation case as long as the amplitude of the

  12. The consistency of large concerted motions in proteins in molecular dynamics simulations

    NARCIS (Netherlands)

    de Groot, B.L.; van Aalten, D.M.F.; Amadei, A; Berendsen, H.J.C.

    1996-01-01

    A detailed investigation is presented into the effect of limited sampling time and small changes in the force field on molecular dynamics simulations of a protein. Thirteen independent simulations of the B1 IgG-binding domain of streptococcal protein G were performed, with small changes in the

  13. Does Early Versus Delayed Active Range of Motion Affect Rotator Cuff Healing After Surgical Repair? A Systematic Review and Meta-analysis.

    Science.gov (United States)

    Kluczynski, Melissa A; Isenburg, Maureen M; Marzo, John M; Bisson, Leslie J

    2016-03-01

    The timing of passive range of motion (ROM) after surgical repair of the rotator cuff (RC) has been shown to affect healing. However, it is unknown if early or delayed active ROM affects healing. To determine whether early versus delayed active ROM affects structural results of RC repair surgery. Systematic review and meta-analysis. A systematic review of articles published between January 2004 and April 2014 was conducted. Structural results were compared for early (repair method. A total of 37 studies (2251 repairs) were included in the analysis, with 10 (649 repairs) in the early group and 27 (1602 repairs) in the delayed group. For tears ≤3 cm, the risk of a structural tendon defect was higher in the early versus delayed group for transosseous plus single-row suture anchor repairs (39.7% vs 24.3%; RR, 1.63 [95% CI, 1.28-2.08]). For tears >3 cm, the risk of a structural tendon defect was higher in the early versus delayed group for suture bridge repairs (48% vs 17.5%; RR, 2.74 [95% CI, 1.59-4.73]) and all repair methods combined (40.5% vs 26.7%; RR, 1.52 [95% CI, 1.17-1.97]). For tears >5 cm, the risk of structural tendon defect was higher in the early versus delayed group for suture bridge repairs (100% vs 16.7%; RR, 6.00 [95% CI, 1.69-21.26]). There were no statistically significant associations for tears measuring ≤1, 1-3, or 3-5 cm. Early active ROM was associated with increased risk of a structural defect for small and large RC tears, and thus might not be advisable after RC repair. © 2015 The Author(s).

  14. An EPR investigation of room temperature radiation damage and molecular motion in the ferroelectric phosphates

    International Nuclear Information System (INIS)

    Dalal, N.S.; Herak, J.N.; McDowell, C.A.

    1976-01-01

    Several types of paramagnetic centers have been detected in the room temperature irradiated KH 2 PO 4 , KD 2 PO 4 , KH 2 PO 4 -KH 2 AsO 4 , KD 2 PO 4 -KD 2 AsO 4 and in the newly discovered ferroelectric NaTh 2 (PO 4 ) 3 . Comparative studies of temperature dependence in the EPR spectra show that as in KH 2 PO 4 -type crystals, the ferroelectric phase transition in NaTh 2 (PO 4 ) 3 crystals also seems to be related to the motion of the PO 4 units. The results help to clarify some earlier observed anomalies on the effects of γ-irradiation on dielectric properties of KH 2 PO 4 and in particular, show that the extent of the damage can be controlled by changing the impurity content of the unirradiated samples. (Auth.)

  15. Uniaxial stress-driven coupled grain boundary motion in hexagonal close-packed metals: A molecular dynamics study

    International Nuclear Information System (INIS)

    Zong, Hongxiang; Ding, Xiangdong; Lookman, Turab; Li, Ju; Sun, Jun

    2015-01-01

    Stress-driven grain boundary (GB) migration has been evident as a dominant mechanism accounting for plastic deformation in crystalline solids. Using molecular dynamics (MD) simulations on a Ti bicrystal model, we show that a uniaxial stress-driven coupling is associated with the recently observed 90° GB reorientation in shock simulations and nanopillar compression measurements. This is not consistent with the theory of shear-induced coupled GB migration. In situ atomic configuration analysis reveals that this GB motion is accompanied by the glide of two sets of parallel dislocation arrays, and the uniaxial stress-driven coupling is explained through a composite action of symmetrically distributed dislocations and deformation twins. In addition, the coupling factor is calculated from MD simulations over a wide range of temperatures. We find that the coupled motion can be thermally damped (i.e., not thermally activated), probably due to the absence of the collective action of interface dislocations. This uniaxial coupled mechanism is believed to apply to other hexagonal close-packed metals

  16. MILKY WAY STAR-FORMING COMPLEXES AND THE TURBULENT MOTION OF THE GALAXY'S MOLECULAR GAS

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Eve J.; Rahman, Mubdi [Department of Astronomy and Astrophysics, University of Toronto, 50 St. George Street, Toronto, ON, M5S 3H4 (Canada); Murray, Norman, E-mail: elee@astro.utoronto.ca, E-mail: rahman@astro.utoronto.ca, E-mail: elee@cita.utoronto.ca, E-mail: murray@cita.utoronto.ca [Canadian Institute for Theoretical Astrophysics, 60 St. George Street, University of Toronto, Toronto, ON, M5S 3H8 (Canada)

    2012-06-20

    We analyze Spitzer GLIMPSE, Midcourse Space Experiment (MSX), and Wilkinson Microwave Anisotropy Probe (WMAP) images of the Milky Way to identify 8 {mu}m and free-free sources in the Galaxy. Seventy-two of the 88 WMAP sources have coverage in the GLIMPSE and MSX surveys suitable for identifying massive star-forming complexes (SFCs). We measure the ionizing luminosity functions of the SFCs and study their role in the turbulent motion of the Galaxy's molecular gas. We find a total Galactic free-free flux f{sub {nu}} = 46,177.6 Jy; the 72 WMAP sources with full 8 {mu}m coverage account for 34,263.5 Jy ({approx}75%), with both measurements made at {nu} = 94 GHz (W band). We find a total of 280 SFCs, of which 168 have unique kinematic distances and free-free luminosities. We use a simple model for the radial distribution of star formation to estimate the free-free and ionizing luminosity for the sources lacking distance determinations. The total dust-corrected ionizing luminosity is Q = (2.9 {+-} 0.5) Multiplication-Sign 10{sup 53} photons s{sup -1}, which implies a Galactic star formation rate of M-dot{sub *}= 1.2{+-}0.2 M{sub Sun} yr{sup -1}. We present the (ionizing) luminosity function of the SFCs and show that 24 sources emit half the ionizing luminosity of the Galaxy. The SFCs appear as bubbles in GLIMPSE or MSX images; the radial velocities associated with the bubble walls allow us to infer the expansion velocity of the bubbles. We calculate the kinetic luminosity of the bubble expansion and compare it to the turbulent luminosity of the inner molecular disk. SFCs emitting 80% of the total Galactic free-free luminosity produce a kinetic luminosity equal to 65% of the turbulent luminosity in the inner molecular disk. This suggests that the expansion of the bubbles is a major driver of the turbulent motion of the inner Milky Way molecular gas.

  17. Structure-based molecular simulations reveal the enhancement of biased Brownian motions in single-headed kinesin.

    Science.gov (United States)

    Kanada, Ryo; Kuwata, Takeshi; Kenzaki, Hiroo; Takada, Shoji

    2013-01-01

    Kinesin is a family of molecular motors that move unidirectionally along microtubules (MT) using ATP hydrolysis free energy. In the family, the conventional two-headed kinesin was experimentally characterized to move unidirectionally through "walking" in a hand-over-hand fashion by coordinated motions of the two heads. Interestingly a single-headed kinesin, a truncated KIF1A, still can generate a biased Brownian movement along MT, as observed by in vitro single molecule experiments. Thus, KIF1A must use a different mechanism from the conventional kinesin to achieve the unidirectional motions. Based on the energy landscape view of proteins, for the first time, we conducted a set of molecular simulations of the truncated KIF1A movements over an ATP hydrolysis cycle and found a mechanism exhibiting and enhancing stochastic forward-biased movements in a similar way to those in experiments. First, simulating stand-alone KIF1A, we did not find any biased movements, while we found that KIF1A with a large friction cargo-analog attached to the C-terminus can generate clearly biased Brownian movements upon an ATP hydrolysis cycle. The linked cargo-analog enhanced the detachment of the KIF1A from MT. Once detached, diffusion of the KIF1A head was restricted around the large cargo which was located in front of the head at the time of detachment, thus generating a forward bias of the diffusion. The cargo plays the role of a diffusional anchor, or cane, in KIF1A "walking."

  18. Structure-based molecular simulations reveal the enhancement of biased Brownian motions in single-headed kinesin.

    Directory of Open Access Journals (Sweden)

    Ryo Kanada

    Full Text Available Kinesin is a family of molecular motors that move unidirectionally along microtubules (MT using ATP hydrolysis free energy. In the family, the conventional two-headed kinesin was experimentally characterized to move unidirectionally through "walking" in a hand-over-hand fashion by coordinated motions of the two heads. Interestingly a single-headed kinesin, a truncated KIF1A, still can generate a biased Brownian movement along MT, as observed by in vitro single molecule experiments. Thus, KIF1A must use a different mechanism from the conventional kinesin to achieve the unidirectional motions. Based on the energy landscape view of proteins, for the first time, we conducted a set of molecular simulations of the truncated KIF1A movements over an ATP hydrolysis cycle and found a mechanism exhibiting and enhancing stochastic forward-biased movements in a similar way to those in experiments. First, simulating stand-alone KIF1A, we did not find any biased movements, while we found that KIF1A with a large friction cargo-analog attached to the C-terminus can generate clearly biased Brownian movements upon an ATP hydrolysis cycle. The linked cargo-analog enhanced the detachment of the KIF1A from MT. Once detached, diffusion of the KIF1A head was restricted around the large cargo which was located in front of the head at the time of detachment, thus generating a forward bias of the diffusion. The cargo plays the role of a diffusional anchor, or cane, in KIF1A "walking."

  19. Molecular motions that shape the cardiac action potential: Insights from voltage clamp fluorometry.

    Science.gov (United States)

    Zhu, Wandi; Varga, Zoltan; Silva, Jonathan R

    2016-01-01

    Very recently, voltage-clamp fluorometry (VCF) protocols have been developed to observe the membrane proteins responsible for carrying the ventricular ionic currents that form the action potential (AP), including those carried by the cardiac Na(+) channel, NaV1.5, the L-type Ca(2+) channel, CaV1.2, the Na(+)/K(+) ATPase, and the rapid and slow components of the delayed rectifier, KV11.1 and KV7.1. This development is significant, because VCF enables simultaneous observation of ionic current kinetics with conformational changes occurring within specific channel domains. The ability gained from VCF, to connect nanoscale molecular movement to ion channel function has revealed how the voltage-sensing domains (VSDs) control ion flux through channel pores, mechanisms of post-translational regulation and the molecular pathology of inherited mutations. In the future, we expect that this data will be of great use for the creation of multi-scale computational AP models that explicitly represent ion channel conformations, connecting molecular, cell and tissue electrophysiology. Here, we review the VCF protocol, recent results, and discuss potential future developments, including potential use of these experimental findings to create novel computational models. Copyright © 2015 Elsevier Ltd. All rights reserved.

  20. Rotational coherence spectroscopy at FLASH. Toward dynamic studies in nanosuperfluids

    Energy Technology Data Exchange (ETDEWEB)

    Kickermann, Andreas

    2013-07-15

    The field of molecular physics, which is focusing on molecular motion in the transition states of physical, chemical, and biological changes, is a wide-spread research area. It strives to reveal the structural and functional properties of molecules, the chemical bonds between atoms and the time evolution. Many processes occurring in nature upon electronic excitation proceed on the ultrafast femtosecond timescale and can be triggered by modern ultrashort femtosecond-laser sources under laboratory conditions. In the present thesis pump-probe studies were performed to follow molecular motion using ultrashort light pulses in the nanometer wavelength range provided by an XUV freeelectron laser (FEL). In detail, alignment of molecular species in space under field-free conditions was investigated. In the specific case of rotational wave packets in molecules the rotational dynamics shows characteristic temporal features, which contain a wealth of information on molecular structure and give insight into molecular coupling mechanisms, i.e. rotational constants and transition frequencies. Within this thesis, Rotational Coherence Spectroscopy (RCS) reveals wave-packet motion observed by subsequent Coulomb explosion of Raman excited carbon monoxide, which results in a time-dependent asymmetry of spatial fragmentation patterns. With the method presented here, the time resolution to elucidate the fast dynamics of strong couplings can be pushed toward a single rotational period even for the fastest rotors. This is due to large pump-probe delays with small subpicosecond step size. This kind of spectroscopy can also be expanded to molecular species, which are not accessible by other powerful spectroscopic methods, such as Fourier-transform microwave spectroscopy (FTMW). Furthermore, it allows to measure weak molecular couplings on a long timescale (large pump-probe delays), e.g. couplings of molecules in a solution or molecules dissolved in quantum fluids. This is valuable to

  1. Rotational coherence spectroscopy at FLASH. Toward dynamic studies in nanosuperfluids

    International Nuclear Information System (INIS)

    Kickermann, Andreas

    2013-07-01

    The field of molecular physics, which is focusing on molecular motion in the transition states of physical, chemical, and biological changes, is a wide-spread research area. It strives to reveal the structural and functional properties of molecules, the chemical bonds between atoms and the time evolution. Many processes occurring in nature upon electronic excitation proceed on the ultrafast femtosecond timescale and can be triggered by modern ultrashort femtosecond-laser sources under laboratory conditions. In the present thesis pump-probe studies were performed to follow molecular motion using ultrashort light pulses in the nanometer wavelength range provided by an XUV freeelectron laser (FEL). In detail, alignment of molecular species in space under field-free conditions was investigated. In the specific case of rotational wave packets in molecules the rotational dynamics shows characteristic temporal features, which contain a wealth of information on molecular structure and give insight into molecular coupling mechanisms, i.e. rotational constants and transition frequencies. Within this thesis, Rotational Coherence Spectroscopy (RCS) reveals wave-packet motion observed by subsequent Coulomb explosion of Raman excited carbon monoxide, which results in a time-dependent asymmetry of spatial fragmentation patterns. With the method presented here, the time resolution to elucidate the fast dynamics of strong couplings can be pushed toward a single rotational period even for the fastest rotors. This is due to large pump-probe delays with small subpicosecond step size. This kind of spectroscopy can also be expanded to molecular species, which are not accessible by other powerful spectroscopic methods, such as Fourier-transform microwave spectroscopy (FTMW). Furthermore, it allows to measure weak molecular couplings on a long timescale (large pump-probe delays), e.g. couplings of molecules in a solution or molecules dissolved in quantum fluids. This is valuable to

  2. Calculation of restricted rotational states in the methyl group

    CERN Document Server

    Ozaki, Y

    2002-01-01

    A methyl group attached to a molecule in the solid phase has a certain amount of hindrance in its rotational motion. The rotational potential can usually be expressed by the 3rd-order and the 6th-order terms of periodic functions. In the intermediate region with respect to the field strength and also the degree of mixing of two components, much variety appears in the structure of the rotational energy levels. The energy values correspond to the various molecular surroundings. The matrix elements are also derived, which yield the intensity of inelastic neutron scattering spectra. One example of calculated intensities is given. (orig.)

  3. Calculation of spherical harmonics and Wigner d functions by FFT. Applications to fast rotational matching in molecular replacement and implementation into AMoRe.

    Science.gov (United States)

    Trapani, Stefano; Navaza, Jorge

    2006-07-01

    The FFT calculation of spherical harmonics, Wigner D matrices and rotation function has been extended to all angular variables in the AMoRe molecular replacement software. The resulting code avoids singularity issues arising from recursive formulas, performs faster and produces results with at least the same accuracy as the original code. The new code aims at permitting accurate and more rapid computations at high angular resolution of the rotation function of large particles. Test calculations on the icosahedral IBDV VP2 subviral particle showed that the new code performs on the average 1.5 times faster than the original code.

  4. Investigation of the Linker Swing Motion in the Zeolitic Imidazolate Framework ZIF-90

    KAUST Repository

    Zheng, Bin

    2018-03-13

    The linker swing motion in the zeolitic imidazolate framework ZIF-90 is investigated by density functional theory (DFT) calculation, molecular dynamics (MD) and grand-canonical Monte Carlo (GCMC) simulations. The relation between the terminal aldehyde group rotation and the linker swing motion is revealed. The extremely high activation energy of the linker swing motion in ZIF-90 can be attributed to the asymmetric geometry and electron distribution of aldehyde groups. The change in the gate structure resulting from the linker rotation is used to understand the guest adsorption in ZIF-90. This study shows that it is possible to tune the linker swing motion and then the properties of ZIF-90 by manipulating the terminal group rotation. The results highlight the importance of considering the internal freedom effects to correctly describe the linker swing motion and the flexibility of metal-organic frameworks (MOFs).

  5. Close-range airborne Structure-from-Motion Photogrammetry for high-resolution beach morphometric surveys: Examples from an embayed rotating beach

    Science.gov (United States)

    Brunier, Guillaume; Fleury, Jules; Anthony, Edward J.; Gardel, Antoine; Dussouillez, Philippe

    2016-05-01

    The field of photogrammetry has seen significant new developments essentially related to the emergence of new computer-based applications that have fostered the growth of the workflow technique called Structure-from-Motion (SfM). Low-cost, user-friendly SfM photogrammetry offers interesting new perspectives in coastal and other fields of geomorphology requiring high-resolution topographic data. The technique enables the construction of topographic products such as digital surface models (DSMs) and orthophotographs, and combines the advantages of the reproducibility of GPS surveys and the high density and accuracy of airborne LiDAR, but at very advantageous cost compared to the latter. Three SfM-based photogrammetric experiments were conducted on the embayed beach of Montjoly in Cayenne, French Guiana, between October 2013 and 2014, in order to map morphological changes and quantify sediment budgets. The beach is affected by a process of rotation induced by the alongshore migration of mud banks from the mouths of the Amazon River that generate spatial and temporal changes in wave refraction and incident wave angles, thus generating the reversals in longshore drift that characterise this process. Sub-vertical aerial photographs of the beach were acquired from a microlight aircraft that flew alongshore at low elevation (275 m). The flight plan included several parallel flight axes with an overlap of 85% between pictures in the lengthwise direction and 50% between paths. Targets of 40 × 40 cm, georeferenced by RTK-DGPS, were placed on the beach, spaced 100 m apart. These targets served in optimizing the model and in producing georeferenced 3D products. RTK-GPS measurements of random points and cross-shore profiles were used to validate the photogrammetry results and assess their accuracy. We produced dense point clouds with 150 to 200 points/m², from which we generated DSMs and orthophotos with respective resolutions of 10 cm and 5 cm. Compared to the GPS control

  6. Fundamental Relativistic Rotator

    International Nuclear Information System (INIS)

    Staruszkiewicz, A.

    2008-01-01

    Professor Jan Weyssenhoff was Myron Mathisson's sponsor and collaborator. He introduced a class of objects known in Cracow as '' kreciolki Weyssenhoffa '', '' Weyssenhoff's rotating little beasts ''. The Author describes a particularly simple object from this class. The relativistic rotator described in the paper is such that its both Casimir invariants are parameters rather than constants of motion. (author)

  7. Molecular dynamics using quasielastic neutron scattering

    CERN Document Server

    Mitra, S

    2003-01-01

    Quasielastic neutron scattering (QENS) technique is well suited to study the molecular motions (rotations and translations) in solids or liquids. It offers a unique possibility of analysing spatial dimensions of atomic or molecular processes in their development over time. We describe here some of the systems studied using the QENS spectrometer, designed, developed and commissioned at Dhruva reactor in Trombay. We have studied a variety of systems to investigate the molecular motion, for example, simple molecular solids, molecules adsorbed in confined medium like porous systems or zeolites, monolayer-protected nano-sized metal clusters, water in Portland cement as it cures with time, etc. (author)

  8. SPITZER MAPPING OF MOLECULAR HYDROGEN PURE ROTATIONAL LINES IN NGC 1333: A DETAILED STUDY OF FEEDBACK IN STAR FORMATION

    International Nuclear Information System (INIS)

    Maret, Sebastien; Bergin, Edwin A.; Neufeld, David A.; Sonnentrucker, Paule; Yuan Yuan; Green, Joel D.; Watson, Dan M.; Harwit, Martin O.; Kristensen, Lars E.; Melnick, Gary J.; Tolls, Volker; Werner, Michael W.; Willacy, Karen

    2009-01-01

    We present mid-infrared spectral maps of the NGC 1333 star-forming region, obtained with the infrared spectrometer on board the Spitzer Space Telescope. Eight pure H 2 rotational lines, from S(0) to S(7), are detected and mapped. The H 2 emission appears to be associated with the warm gas shocked by the multiple outflows present in the region. A comparison between the observed intensities and the predictions of detailed shock models indicates that the emission arises in both slow (12-24 km s -1 ) and fast (36-53 km s -1 ) C-type shocks with an initial ortho-to-para ratio (opr) ∼ 2 opr exhibits a large degree of spatial variations. In the postshocked gas, it is usually about 2, i.e., close to the equilibrium value (∼3). However, around at least two outflows, we observe a region with a much lower (∼0.5) opr. This region probably corresponds to gas which has been heated up recently by the passage of a shock front, but whose ortho-to-para has not reached equilibrium yet. This, together with the low initial opr needed to reproduce the observed emission, provide strong evidence that H 2 is mostly in para form in cold molecular clouds. The H 2 lines are found to contribute to 25%-50% of the total outflow luminosity, and thus can be used to ascertain the importance of star formation feedback on the natal cloud. From these lines, we determine the outflow mass loss rate and, indirectly, the stellar infall rate, the outflow momentum and the kinetic energy injected into the cloud over the embedded phase. The latter is found to exceed the binding energy of individual cores, suggesting that outflows could be the main mechanism for core disruption.

  9. Unraveling the interplay between hydrogen bonding and rotational energy barrier to fine-tune the properties of triazine molecular glasses.

    Science.gov (United States)

    Laventure, Audrey; De Grandpré, Guillaume; Soldera, Armand; Lebel, Olivier; Pellerin, Christian

    2016-01-21

    Mexylaminotriazine derivatives form molecular glasses with outstanding glass-forming ability (GFA), high resistance to crystallization (glass kinetic stability, GS), and a glass transition temperature (Tg) above room temperature that can be conveniently modulated by selection of the headgroup and ancillary groups. A common feature of all these compounds is their secondary amino linkers, suggesting that they play a critical role in their GFA and GS for reasons that remain unclear because they can simultaneously form hydrogen (H) bonds and lead to a high interconversion energy barrier between different rotamers. To investigate independently and better control the influence of H bonding capability and rotational energy barrier on Tg, GFA and GS, a library of twelve analogous molecules was synthesized with different combinations of NH, NMe and O linkers. Differential scanning calorimetry (DSC) revealed that these compounds form, with a single exception, kinetically stable glasses with Tg values spanning a very broad range from -25 to 94 °C. While variable temperature infrared spectroscopy combined to chemometrics reveals that, on average, around 60% of the NH groups are still H-bonded as high as 40 °C above Tg, critical cooling rates obtained by DSC clearly show that molecules without H-bond donating linkers also present an outstanding GFA, meaning that H bonding plays a dominant role in controlling Tg but is not required to prevent crystallization. It is a high interconversion energy barrier, provoking a distribution of rotamers, that most efficiently promotes both GFA and resistance to crystallization. These new insights pave the way to more efficient glass engineering by extending the possible range of accessible Tg, allowing in particular the preparation of homologous glass-formers with high GS at ambient temperature in either the viscous or vitreous state.

  10. Localized diffusive motion on two different time scales in solid alkane nanoparticles

    International Nuclear Information System (INIS)

    Wang, S.-K.; Mamontov, Eugene; Bai, M.; Hansen, F.Y.; Taub, H.; Copley, J.R.D.; Garcia Sakai, V.; Gasparovic, Goran; Jenkins, Timothy; Tyagi, M.; Herwig, Kenneth W.; Neumann, D.A.; Montfrooij, W.; Volkmann, U.G.

    2010-01-01

    High-energy-resolution quasielastic neutron scattering on three complementary spectrometers has been used to investigate molecular diffusive motion in solid nano- to bulk-sized particles of the alkane n-C32H66. The crystalline-to-plastic and plastic-to-fluid phase transition temperatures are observed to decrease as the particle size decreases. In all samples, localized molecular diffusive motion in the plastic phase occurs on two different time scales: a 'fast' motion corresponding to uniaxial rotation about the long molecular axis; and a 'slow' motion attributed to conformational changes of the molecule. Contrary to the conventional interpretation in bulk alkanes, the fast uniaxial rotation begins in the low-temperature crystalline phase.

  11. A molecular dynamics study of nanoconfined water flow driven by rotating electric fields under realistic experimental conditions

    DEFF Research Database (Denmark)

    De Luca, Sergio; Todd, Billy; Hansen, Jesper Schmidt

    2014-01-01

    by an external spatially uniform rotating electric field and confined between two planar surfaces exposing different degrees of hydrophobicity. The permanent dipole moment of water follows the rotating field, thus inducing the molecules to spin, and the torque exerted by the field is continuously injected...... into the fluid, enabling a steady conversion of spin angular momentum into linear momentum. The translational–rotational coupling is a sensitive function of the rotating electric field parameters. In this work, we have found that there exists a small energy dissipation region attainable when the frequency...... of the rotating electric field matches the inverse of the dielectric relaxation time of water and when its amplitude lies in a range just before dielectric saturation effects take place. In this region, that is, when the frequency lies in a small window of the microwave region around ∼20 GHz and amplitude ∼0.03 V...

  12. Focus: Two-dimensional electron-electron double resonance and molecular motions: The challenge of higher frequencies

    Energy Technology Data Exchange (ETDEWEB)

    Franck, John M.; Chandrasekaran, Siddarth; Dzikovski, Boris; Dunnam, Curt R.; Freed, Jack H., E-mail: jhf3@cornell.edu [Department of Chemistry and Chemical Biology and National Biomedical Center for Advanced ESR Technology, Cornell University, Ithaca, New York 14853 (United States)

    2015-06-07

    The development, applications, and current challenges of the pulsed ESR technique of two-dimensional Electron-Electron Double Resonance (2D ELDOR) are described. This is a three-pulse technique akin to 2D Exchange Nuclear Magnetic Resonance, but involving electron spins, usually in the form of spin-probes or spin-labels. As a result, it required the extension to much higher frequencies, i.e., microwaves, and much faster time scales, with π/2 pulses in the 2-3 ns range. It has proven very useful for studying molecular dynamics in complex fluids, and spectral results can be explained by fitting theoretical models (also described) that provide a detailed analysis of the molecular dynamics and structure. We discuss concepts that also appear in other forms of 2D spectroscopy but emphasize the unique advantages and difficulties that are intrinsic to ESR. Advantages include the ability to tune the resonance frequency, in order to probe different motional ranges, while challenges include the high ratio of the detection dead time vs. the relaxation times. We review several important 2D ELDOR studies of molecular dynamics. (1) The results from a spin probe dissolved in a liquid crystal are followed throughout the isotropic → nematic → liquid-like smectic → solid-like smectic → crystalline phases as the temperature is reduced and are interpreted in terms of the slowly relaxing local structure model. Here, the labeled molecule is undergoing overall motion in the macroscopically aligned sample, as well as responding to local site fluctuations. (2) Several examples involving model phospholipid membranes are provided, including the dynamic structural characterization of the boundary lipid that coats a transmembrane peptide dimer. Additionally, subtle differences can be elicited for the phospholipid membrane phases: liquid disordered, liquid ordered, and gel, and the subtle effects upon the membrane, of antigen cross-linking of receptors on the surface of plasma membrane

  13. Focus: Two-dimensional electron-electron double resonance and molecular motions: The challenge of higher frequencies

    International Nuclear Information System (INIS)

    Franck, John M.; Chandrasekaran, Siddarth; Dzikovski, Boris; Dunnam, Curt R.; Freed, Jack H.

    2015-01-01

    The development, applications, and current challenges of the pulsed ESR technique of two-dimensional Electron-Electron Double Resonance (2D ELDOR) are described. This is a three-pulse technique akin to 2D Exchange Nuclear Magnetic Resonance, but involving electron spins, usually in the form of spin-probes or spin-labels. As a result, it required the extension to much higher frequencies, i.e., microwaves, and much faster time scales, with π/2 pulses in the 2-3 ns range. It has proven very useful for studying molecular dynamics in complex fluids, and spectral results can be explained by fitting theoretical models (also described) that provide a detailed analysis of the molecular dynamics and structure. We discuss concepts that also appear in other forms of 2D spectroscopy but emphasize the unique advantages and difficulties that are intrinsic to ESR. Advantages include the ability to tune the resonance frequency, in order to probe different motional ranges, while challenges include the high ratio of the detection dead time vs. the relaxation times. We review several important 2D ELDOR studies of molecular dynamics. (1) The results from a spin probe dissolved in a liquid crystal are followed throughout the isotropic → nematic → liquid-like smectic → solid-like smectic → crystalline phases as the temperature is reduced and are interpreted in terms of the slowly relaxing local structure model. Here, the labeled molecule is undergoing overall motion in the macroscopically aligned sample, as well as responding to local site fluctuations. (2) Several examples involving model phospholipid membranes are provided, including the dynamic structural characterization of the boundary lipid that coats a transmembrane peptide dimer. Additionally, subtle differences can be elicited for the phospholipid membrane phases: liquid disordered, liquid ordered, and gel, and the subtle effects upon the membrane, of antigen cross-linking of receptors on the surface of plasma membrane

  14. Cultivation-Based and Molecular Assessment of Bacterial Diversity in the Rhizosheath of Wheat under Different Crop Rotations.

    Directory of Open Access Journals (Sweden)

    Muhammad Tahir

    Full Text Available A field study was conducted to compare the formationand bacterial communities of rhizosheaths of wheat grown under wheat-cotton and wheat-rice rotation and to study the effects of bacterial inoculation on plant growth. Inoculation of Azospirillum sp. WS-1 and Bacillus sp. T-34 to wheat plants increased root length, root and shoot dry weight and dry weight of rhizosheathsoil when compared to non-inoculated control plants, and under both crop rotations. Comparing both crop rotations, root length, root and shoot dry weight and dry weight of soil attached with roots were higher under wheat-cotton rotation. Organic acids (citric acid, malic acid, acetic acid and oxalic acid were detected in rhizosheaths from both rotations, with malic acid being most abundant with 24.8±2 and 21.3±1.5 μg g(-1 dry soil in wheat-cotton and wheat-rice rotation, respectively. Two sugars (sucrose, glucose were detected in wheat rhizosheath under both rotations, with highest concentrations of sucrose (4.08±0.5 μg g(-1 and 7.36±1.0 μg g(-1 and glucose (3.12±0.5 μg g(-1 and 3.01± μg g(-1 being detected in rhizosheaths of non-inoculated control plants under both rotations. Diversity of rhizosheath-associated bacteria was evaluated by cultivation, as well as by 454-pyrosequencing of PCR-tagged 16S rRNA gene amplicons. A total of 14 and 12 bacterial isolates predominantly belonging to the genera Arthrobacter, Azospirillum, Bacillus, Enterobacter and Pseudomonaswere obtained from the rhizosheath of wheat grown under wheat-cotton and wheat-rice rotation, respectively. Analysis of pyrosequencing data revealed Proteobacteria, Bacteriodetes and Verrucomicrobia as the most abundant phyla in wheat-rice rotation, whereas Actinobacteria, Firmicutes, Chloroflexi, Acidobacteria, Planctomycetes and Cyanobacteria were predominant in wheat-cotton rotation. From a total of 46,971 sequences, 10.9% showed ≥97% similarity with 16S rRNA genes of 32 genera previously shown to include

  15. Correlation of Experimental and Theoretical Steady-State Spinning Motion for a Current Fighter Airplane Using Rotation-Balance Aerodynamic Data

    Science.gov (United States)

    1978-07-01

    were input into the computer program. The program was numerically intergrated with time by using a fourth-order Runge-Kutta integration algorithm with...equations of motion are numerically intergrated to provide time histories of the aircraft spinning motion. A.2 EQUATIONS DEFINING THE FORCE AND MOMENT...by Cy or Cn. 50 AE DC-TR-77-126 A . 4 where EQUATIONS FOR TRANSFERRING AERODYNAMIC DATA INPUTS TO THE PROPER HORIZONTAL CENTER OF GRAVITY

  16. Molecular Dynamics Simulations of the STAS Domains of Rat Prestin and Human Pendrin Reveal Conformational Motions in Conserved Flexible Regions

    Directory of Open Access Journals (Sweden)

    Alok K. Sharma

    2014-02-01

    Full Text Available Background: Molecular dynamics (MD simulations provide valuable information on the conformational changes that accompany time-dependent motions in proteins. The reported crystal structure of rat prestin (PDB 3LLO is remarkable for an α1-α2 inter-helical angle that differs substantially from those observed in bacterial STAS domains of SulP anion transporters and anti-sigma factor antagonists. However, NMR data on the rat prestin STAS domain in solution suggests dynamic features at or near the α1-α2 helical region (Pasqualetto et al JMB, 2010. We therefore performed a 100 ns 300K MD simulation study comparing the STAS domains of rat prestin and (modeled human pendrin, to explore possible conformational flexibility in the region of the α1 and α2 helices. Methods: The conformation of the loop missing in the crystal structure of rat prestin STAS (11 amino acids between helix α1 and strand β3 was built using Modeller. MD simulations were performed with GROMACSv4.6 using GROMOS96 53a6 all-atom force field. Results: A subset of secondary structured elements of the STAS domains exhibits significant conformational changes during the simulation time course. The conformationally perturbed segments include the majority of loop regions, as well as the α1 and α2 helices. A significant decrease in the α1-α2 inter-helical angle observed across the simulation trajectory leads to closer helical packing at their C-termini. The end-simulation conformations of the prestin and pendrin STAS domains, including their decreased α1-α2 inter-helical angles, resemble more closely the packing of corresponding helices in the STAS structures of bacterial SulP transporters Rv1739c and ychM, as well as those of the anti-sigma factor antagonists. Several structural segments of the modeled human pendrin STAS domain exhibit larger atomic motions and greater conformational deviations than the corresponding regions of rat prestin, predicting that the human pendrin STAS

  17. Validity of eyeball estimation for range of motion during the cervical flexion rotation test compared to an ultrasound-based movement analysis system.

    Science.gov (United States)

    Schäfer, Axel; Lüdtke, Kerstin; Breuel, Franziska; Gerloff, Nikolas; Knust, Maren; Kollitsch, Christian; Laukart, Alex; Matej, Laura; Müller, Antje; Schöttker-Königer, Thomas; Hall, Toby

    2018-08-01

    Headache is a common and costly health problem. Although pathogenesis of headache is heterogeneous, one reported contributing factor is dysfunction of the upper cervical spine. The flexion rotation test (FRT) is a commonly used diagnostic test to detect upper cervical movement impairment. The aim of this cross-sectional study was to investigate concurrent validity of detecting high cervical ROM impairment during the FRT by comparing measurements established by an ultrasound-based system (gold standard) with eyeball estimation. Secondary aim was to investigate intra-rater reliability of FRT ROM eyeball estimation. The examiner (6 years experience) was blinded to the data from the ultrasound-based device and to the symptoms of the patients. FRT test result (positive or negative) was based on visual estimation of range of rotation less than 34° to either side. Concurrently, range of rotation was evaluated using the ultrasound-based device. A total of 43 subjects with headache (79% female), mean age of 35.05 years (SD 13.26) were included. According to the International Headache Society Classification 23 subjects had migraine, 4 tension type headache, and 16 multiple headache forms. Sensitivity and specificity were 0.96 and 0.89 for combined rotation, indicating good concurrent reliability. The area under the ROC curve was 0.95 (95% CI 0.91-0.98) for rotation to both sides. Intra-rater reliability for eyeball estimation was excellent with Fleiss Kappa 0.79 for right rotation and left rotation. The results of this study indicate that the FRT is a valid and reliable test to detect impairment of upper cervical ROM in patients with headache.

  18. Chemistry at molecular junctions: Rotation and dissociation of O2 on the Ag(110) surface induced by a scanning tunneling microscope.

    Science.gov (United States)

    Roy, Sharani; Mujica, Vladimiro; Ratner, Mark A

    2013-08-21

    The scanning tunneling microscope (STM) is a fascinating tool used to perform chemical processes at the single-molecule level, including bond formation, bond breaking, and even chemical reactions. Hahn and Ho [J. Chem. Phys. 123, 214702 (2005)] performed controlled rotations and dissociations of single O2 molecules chemisorbed on the Ag(110) surface at precise bias voltages using STM. These threshold voltages were dependent on the direction of the bias voltage and the initial orientation of the chemisorbed molecule. They also observed an interesting voltage-direction-dependent and orientation-dependent pathway selectivity suggestive of mode-selective chemistry at molecular junctions, such that in one case the molecule underwent direct dissociation, whereas in the other case it underwent rotation-mediated dissociation. We present a detailed, first-principles-based theoretical study to investigate the mechanism of the tunneling-induced O2 dynamics, including the origin of the observed threshold voltages, the pathway dependence, and the rate of O2 dissociation. Results show a direct correspondence between the observed threshold voltage for a process and the activation energy for that process. The pathway selectivity arises from a competition between the voltage-modified barrier heights for rotation and dissociation, and the coupling strength of the tunneling electrons to the rotational and vibrational modes of the adsorbed molecule. Finally, we explore the "dipole" and "resonance" mechanisms of inelastic electron tunneling to elucidate the energy transfer between the tunneling electrons and chemisorbed O2.

  19. Rolling motion in moving droplets

    Indian Academy of Sciences (India)

    motions. The two limits of a thin sheet-like drop in sliding motion on a surface, and a spherical drop in roll, have been extensively .... rigid body rotation. The solid body rotation makes sense in the context of small Reynolds. (Re) number flows ...

  20. INFALLING–ROTATING MOTION AND ASSOCIATED CHEMICAL CHANGE IN THE ENVELOPE OF IRAS 16293–2422 SOURCE A STUDIED WITH ALMA

    Energy Technology Data Exchange (ETDEWEB)

    Oya, Yoko; López-Sepulcre, Ana; Watanabe, Yoshimasa; Yamamoto, Satoshi [Department of Physics, The University of Tokyo, 7-3-1, Hongo, Bunkyo-ku, Tokyo 113-0033 (Japan); Sakai, Nami [The Institute of Physical and Chemical Research (RIKEN), Wako, Saitama 351-0198 (Japan); Ceccarelli, Cecilia; Lefloch, Bertrand; Favre, Cécile, E-mail: oya@taurus.phys.s.u-tokyo.ac.jp [Université Grenoble Alpes, IPAG, F-38000 Grenoble (France)

    2016-06-20

    We have analyzed rotational spectral line emission of OCS, CH{sub 3}OH, HCOOCH{sub 3}, and H{sub 2}CS observed toward the low-mass Class 0 protostellar source IRAS 16293–2422 Source A at a sub-arcsecond resolution (∼0.″6 × 0.″5) with ALMA. Significant chemical differentiation is found on a scale of 50 au. The OCS line is found to trace well the infalling–rotating envelope in this source. On the other hand, the distributions of CH{sub 3}OH and HCOOCH{sub 3} are found to be concentrated around the inner part of the infalling–rotating envelope. With a simple ballistic model of the infalling–rotating envelope, the radius of the centrifugal barrier (a half of the centrifugal radius) and the protostellar mass are evaluated from the OCS data to be from 40 to 60 au and from 0.5 to 1.0 M {sub ⊙}, respectively, assuming the inclination angle of the envelope/disk structure to be 60° (90° for the edge-on configuration). Although the protostellar mass is correlated with the inclination angle, the radius of the centrifugal barrier is not. This is the first indication of the centrifugal barrier of the infalling–rotating envelope in a hot corino source. CH{sub 3}OH and HCOOCH{sub 3} may be liberated from ice mantles by weak accretion shocks around the centrifugal barrier and/or by protostellar heating. The H{sub 2}CS emission seems to come from the disk component inside the centrifugal barrier in addition to the envelope component. The centrifugal barrier plays a central role not only in the formation of a rotationally supported disk but also in the chemical evolution from the envelope to the protoplanetary disk.

  1. Rotational and translational dynamics and their relation to hydrogen bond lifetimes in an ionic liquid by means of NMR relaxation time experiments and molecular dynamics simulation

    Science.gov (United States)

    Strate, Anne; Neumann, Jan; Overbeck, Viviane; Bonsa, Anne-Marie; Michalik, Dirk; Paschek, Dietmar; Ludwig, Ralf

    2018-05-01

    We report a concerted theoretical and experimental effort to determine the reorientational dynamics as well as hydrogen bond lifetimes for the doubly ionic hydrogen bond +OH⋯O- in the ionic liquid (2-hydroxyethyl)trimethylammonium bis(trifluoromethylsulfonyl)imide [Ch][NTf2] by using a combination of NMR relaxation time experiments, density functional theory (DFT) calculations, and molecular dynamics (MD) simulations. Due to fast proton exchange, the determination of rotational correlation times is challenging. For molecular liquids, 17O-enhanced proton relaxation time experiments have been used to determine the rotational correlation times for the OH vectors in water or alcohols. As an alternative to those expensive isotopic substitution experiments, we employed a recently introduced approach which is providing access to the rotational dynamics from a single NMR deuteron quadrupolar relaxation time experiment. Here, the deuteron quadrupole coupling constants (DQCCs) are obtained from a relation between the DQCC and the δ1H proton chemical shifts determined from a set of DFT calculated clusters in combination with experimentally determined proton chemical shifts. The NMR-obtained rotational correlation times were compared to those obtained from MD simulations and then related to viscosities for testing the applicability of popular hydrodynamic models. In addition, hydrogen bond lifetimes were derived, using hydrogen bond population correlation functions computed from MD simulations. Here, two different time domains were observed: The short-time contributions to the hydrogen lifetimes and the reorientational correlation times have roughly the same size and are located in the picosecond range, whereas the long-time contributions decay with relaxation times in the nanosecond regime and are related to rather slow diffusion processes. The computed average hydrogen bond lifetime is dominated by the long-time process, highlighting the importance and longevity of

  2. Influence of local molecular motions on the determination of 1H-1H internuclear distances measured by 2D 1H spin-exchange experiments

    Czech Academy of Sciences Publication Activity Database

    Brus, Jiří; Petříčková, H.; Dybal, Jiří

    2003-01-01

    Roč. 23, č. 4 (2003), s. 183-197 ISSN 0926-2040 R&D Projects: GA AV ČR IAB4050203; GA AV ČR IAA4050208; GA ČR GA203/99/0067 Institutional research plan: CEZ:AV0Z4050913 Keywords : H-1-H-1 spin exchange * interatomic distances * molecular motion Subject RIV: CD - Macromolecular Chemistry Impact factor: 1.453, year: 2003

  3. ExoMol molecular line lists - XVII. The rotation-vibration spectrum of hot SO3

    DEFF Research Database (Denmark)

    Underwood, Daniel S.; Yurchenko, Sergei N.; Tennyson, Jonathan

    2016-01-01

    Sulphur trioxide (SO3) is a trace species in the atmospheres of the Earth and Venus, as well as being an industrial product and an environmental pollutant. A variational line list for 32S16O3, named UYT2, is presented containing 21 billion vibration-rotation transitions. UYT2 can be used to model...

  4. Motion of rectangular prismatic bodies

    International Nuclear Information System (INIS)

    Poreh, M.; Wray, R.N.

    1979-01-01

    Rectangular prismatic bodies can assume either a translatory or an auto-rotating mode of motion during free motion in the atmosphere. The translatory mode is stable only when the dimensionless moment of inertia of the bodies is large, however, large perturbations will always start auto-rotation. The characteristics of the auto-rotational mode are shown to depend primarily on the aspect ratio of the bodies which determines the dimensionless rotational speed and the lift coefficient. Both the average drag and lift-coefficients of auto-rotating bodies are estimated, but it is shown that secondary effects make it impossible to determine their exact trajectories in atmospheric flows

  5. On the relativity of rotation

    International Nuclear Information System (INIS)

    Gron, O.

    2010-01-01

    The question whether rotational motion is relative according to the general theory of relativity is discussed. Einstein's ambivalence concerning this question is pointed out. In the present article I defend Einstein's way of thinking on this when he presented the theory in 1916. The significance of the phenomenon of perfect inertial dragging in connection with the relativity of rotational motion is discussed. The necessity of introducing an extended model of the Minkowski spacetime, in which a globally empty space is supplied with a cosmic mass shell with radius equal to its own Schwarzschild radius, in order to extend the principle of relativity to accelerated and rotational motion, is made clear.

  6. Reliability and concurrent validity of the iPhone® Compass application to measure thoracic rotation range of motion (ROM) in healthy participants

    Science.gov (United States)

    Schram, Ben; Cox, Alistair J.; Anderson, Sarah L.; Keogh, Justin

    2018-01-01

    Background Several water-based sports (swimming, surfing and stand up paddle boarding) require adequate thoracic mobility (specifically rotation) in order to perform the appropriate activity requirements. The measurement of thoracic spine rotation is problematic for clinicians due to a lack of convenient and reliable measurement techniques. More recently, smartphones have been used to quantify movement in various joints in the body; however, there appears to be a paucity of research using smartphones to assess thoracic spine movement. Therefore, the aim of this study is to determine the reliability (intra and inter rater) and validity of the iPhone® app (Compass) when assessing thoracic spine rotation ROM in healthy individuals. Methods A total of thirty participants were recruited for this study. Thoracic spine rotation ROM was measured using both the current clinical gold standard, a universal goniometer (UG) and the Smart Phone Compass app. Intra-rater and inter-rater reliability was determined with a Intraclass Correlation Coefficient (ICC) and associated 95% confidence intervals (CI). Validation of the Compass app in comparison to the UG was measured using Pearson’s correlation coefficient and levels of agreement were identified with Bland–Altman plots and 95% limits of agreement. Results Both the UG and Compass app measurements both had excellent reproducibility for intra-rater (ICC 0.94–0.98) and inter-rater reliability (ICC 0.72–0.89). However, the Compass app measurements had higher intra-rater reliability (ICC = 0.96 − 0.98; 95% CI [0.93–0.99]; vs. ICC = 0.94 − 0.98; 95% CI [0.88–0.99]) and inter-rater reliability (ICC = 0.87 − 0.89; 95% CI [0.74–0.95] vs. ICC = 0.72 − 0.82; 95% CI [0.21–0.94]). A strong and significant correlation was found between the UG and the Compass app, demonstrating good concurrent validity (r = 0.835, p reliable tool for measuring thoracic spine rotation which produces greater

  7. Curves from Motion, Motion from Curves

    Science.gov (United States)

    2000-01-01

    De linearum curvarum cum lineis rectis comparatione dissertatio geometrica - an appendix to a treatise by de Lalouv~re (this was the only publication... correct solution to the problem of motion in the gravity of a permeable rotating Earth, considered by Torricelli (see §3). If the Earth is a homogeneous...in 1686, which contains the correct solution as part of a remarkably comprehensive theory of orbital motions under centripetal forces. It is a

  8. Detection of Side Chain Rearrangements Mediating the Motions of Transmembrane Helices in Molecular Dynamics Simulations of G Protein-Coupled Receptors

    Directory of Open Access Journals (Sweden)

    Zied Gaieb

    Full Text Available Structure and dynamics are essential elements of protein function. Protein structure is constantly fluctuating and undergoing conformational changes, which are captured by molecular dynamics (MD simulations. We introduce a computational framework that provides a compact representation of the dynamic conformational space of biomolecular simulations. This method presents a systematic approach designed to reduce the large MD simulation spatiotemporal datasets into a manageable set in order to guide our understanding of how protein mechanics emerge from side chain organization and dynamic reorganization. We focus on the detection of side chain interactions that undergo rearrangements mediating global domain motions and vice versa. Side chain rearrangements are extracted from side chain interactions that undergo well-defined abrupt and persistent changes in distance time series using Gaussian mixture models, whereas global domain motions are detected using dynamic cross-correlation. Both side chain rearrangements and global domain motions represent the dynamic components of the protein MD simulation, and are both mapped into a network where they are connected based on their degree of coupling. This method allows for the study of allosteric communication in proteins by mapping out the protein dynamics into an intramolecular network to reduce the large simulation data into a manageable set of communities composed of coupled side chain rearrangements and global domain motions. This computational framework is suitable for the study of tightly packed proteins, such as G protein-coupled receptors, and we present an application on a seven microseconds MD trajectory of CC chemokine receptor 7 (CCR7 bound to its ligand CCL21. Keywords: Molecular dynamics, Change-point detection, Side chain reorganization, Helical domain motion, Intramolecular network, Membrane proteins, GPCR, GPCR computational modeling, GPCR allostery

  9. Internal motion time scales of a small, highly stable and disulfide-rich protein: A 15N, 13C NMR and molecular dynamics study

    International Nuclear Information System (INIS)

    Guenneugues, Marc; Gilquin, Bernard; Wolff, Nicolas; Menez, Andre; Zinn-Justin, Sophie

    1999-01-01

    Motions of the backbone CαHα and threonine CβHβ bonds of toxin α were investigated using natural abundance 13C NMR and molecular dynamics. Measurement of the 13C longitudinal and transverse relaxation rates employed ACCORDION techniques together with coherence selection by pulsed field gradients and sensitivity enhancement through the use of preservation of equivalent pathway, thus allowing a considerable reduction of the required spectrometer time. 13C R1, R2, 1H → 13C NOE were obtained, as well as the variations of R1ρ(90 deg.) as a function of the rf field strength. These data were compared to those recorded by 1H and 15N NMR on a labelled sample of the toxin [Guenneugues et al. (1997) Biochemistry, 36, 16097-16108]. Both sets of data showed that picosecond to nanosecond time scale motions are well correlated to the secondary structure of the protein. This was further reinforced by the analysis of a 1 ns molecular dynamics simulation in water. Several CαHα and threonine CβHβ experimentally exhibit fast motions with a correlation time longer than 500 ps, that cannot be sampled along the simulation. In addition, the backbone exhibits motions on the microsecond to millisecond time scale on more than half of its length. Thus, toxin α, a highly stable protein (Tm=75 deg. C at acidic pH) containing 61 amino acids and 4 disulfides, shows important internal motions on time scales ranging from 0.1-0.5 ps, to 10-100 ps, 1 ns, and about 30 μs to 10 ms

  10. ALMA view of a massive spheroid progenitor: a compact rotating core of molecular gas in an AGN host at z = 2.226

    Science.gov (United States)

    Talia, M.; Pozzi, F.; Vallini, L.; Cimatti, A.; Cassata, P.; Fraternali, F.; Brusa, M.; Daddi, E.; Delvecchio, I.; Ibar, E.; Liuzzo, E.; Vignali, C.; Massardi, M.; Zamorani, G.; Gruppioni, C.; Renzini, A.; Mignoli, M.; Pozzetti, L.; Rodighiero, G.

    2018-05-01

    We present ALMA observations at 107.291 GHz (band 3) and 214.532 GHz (band 6) of GMASS 0953, a star-forming galaxy at z = 2.226 hosting an obscured active galactic nucleus (AGN) that has been proposed as a progenitor of compact quiescent galaxies (QGs). We measure for the first time the size of the dust and molecular gas emission of GMASS 0953 that we find to be extremely compact (˜1 kpc). This result, coupled with a very high interstellar medium (ISM) density (n ˜ 105.5 cm-3), a low gas mass fraction (˜0.2), and a short gas depletion time-scale (˜150 Myr), implies that GMASS 0953 is experiencing an episode of intense star formation in its central region that will rapidly exhaust its gas reservoirs, likely aided by AGN-induced feedback, confirming its fate as a compact QG. Kinematic analysis of the CO(6-5) line shows evidence of rapidly rotating gas (Vrot = 320^{+92}_{-53} km s-1), as observed also in a handful of similar sources at the same redshift. On-going quenching mechanisms could either destroy the rotation or leave it intact leading the galaxy to evolve into a rotating QG.

  11. Slow Diffusive Motions in a Monolayer of Tetracosane Molecules Adsorbed on Graphite

    DEFF Research Database (Denmark)

    Taub, H.; Hansen, Flemming Yssing; Criswell, L.

    2004-01-01

    to a temperature of similar to230 K, we observe the QNS energy width to be dispersionless, consistent with molecular dynamics simulations showing rotational motion of the molecules about their long axis. At 260 K, the QNS energy width begins to increase with wave vector transfer, suggesting onset of nonuniaxial...

  12. Residual setup errors caused by rotation and non-rigid motion in prone-treated cervical cancer patients after online CBCT image-guidance

    International Nuclear Information System (INIS)

    Ahmad, Rozilawati; Hoogeman, Mischa S.; Quint, Sandra; Mens, Jan Willem; Osorio, Eliana M. Vásquez; Heijmen, Ben J.M.

    2012-01-01

    Purpose: To quantify the impact of uncorrected or partially corrected pelvis rotation and spine bending on region-specific residual setup errors in prone-treated cervical cancer patients. Methods and materials: Fifteen patients received an in-room CBCT scan twice a week. CBCT scans were registered to the planning CT-scan using a pelvic clip box and considering both translations and rotations. For daily correction of the detected translational pelvis setup errors by couch shifts, residual setup errors were determined for L5, L4 and seven other points of interest (POIs). The same was done for a procedure with translational corrections and limited rotational correction (±3°) by a 6D positioning device. Results: With translational correction only, residual setup errors were large especially for L5/L4 in AP direction (Σ = 5.1/5.5 mm). For the 7 POIs the residual setup errors ranged from 1.8 to 5.6 mm (AP). Using the 6D positioning device, the errors were substantially smaller (for L5/L4 in AP direction Σ = 2.7/2.2 mm). Using this device, the percentage of fractions with a residual AP displacement for L4 > 5 mm reduced from 47% to 9%. Conclusions: Setup variations caused by pelvis rotations are large and cannot be ignored in prone treatment of cervical cancer patients. Corrections with a 6D positioning device may considerably reduce resulting setup errors, but the residual setup errors should still be accounted for by appropriate CTV-to-PTV margins.

  13. VALIDITY AND REPRODUCIBILITY OF MEASURING THE KINEMATIC COUPLING BEHAVIOR OF CALCANEAL PRONATION/SUPINATION AND SHANK ROTATION DURING WEIGHT BEARING USING AN OPTICAL THREE-DIMENSIONAL MOTION ANALYSIS SYSTEM

    Directory of Open Access Journals (Sweden)

    Masahiro Edo

    2017-12-01

    Full Text Available Background: It’s important to understand the kinematic coupling of calcaneus and shank to optimize the pathological movement of the lower extremity. However, the quantitative indicator to show the kinematic coupling hasn’t been clarified. We measured the angles of calcaneal pronation-to-supination and shank rotation during pronation and supination of both feet in standing position and devised a technique to quantify the kinematic coupling behavior of calcaneal pronation/supination and shank rotation as the linear regression coefficient (kinematic chain ratio: KCR of those measurements. Therefore, we verified the validity and reproducibility of this technique. Methods: This study is a non-comparative cross-sectional study. The KCR, which is an outcome, was measured using an optical three-dimensional motion analysis system in 10 healthy subjects. The coefficient of determination (R² was calculated for the linear regression equation of the angle of calcaneal pronation-to-supination and angle of shank rotation, and the intraclass correlation coefficient (ICC [1,1] was calculated for the KCR during foot pronation and foot supination and for the KCR measured on different days. And also, skin movement artifacts were investigated by measurement of the displacement of bone and body surface markers in one healthy subject. Results: The linear regression equation of calcaneal pronation/supination and the angle of shank rotation included R²≥0.9 for all subjects. The KCR on foot pronation and supination had an ICC(1,1 of 0.95. The KCR measured on different days had an ICC(1,1 of 0.72. Skin movement artifacts were within the allowable range. Conclusion: The validity and reproducibility of this technique were largely good, and the technique can be used to quantify kinematic coupling behavior.

  14. Reliability and concurrent validity of the iPhone® Compass application to measure thoracic rotation range of motion (ROM in healthy participants

    Directory of Open Access Journals (Sweden)

    James Furness

    2018-03-01

    Full Text Available Background Several water-based sports (swimming, surfing and stand up paddle boarding require adequate thoracic mobility (specifically rotation in order to perform the appropriate activity requirements. The measurement of thoracic spine rotation is problematic for clinicians due to a lack of convenient and reliable measurement techniques. More recently, smartphones have been used to quantify movement in various joints in the body; however, there appears to be a paucity of research using smartphones to assess thoracic spine movement. Therefore, the aim of this study is to determine the reliability (intra and inter rater and validity of the iPhone® app (Compass when assessing thoracic spine rotation ROM in healthy individuals. Methods A total of thirty participants were recruited for this study. Thoracic spine rotation ROM was measured using both the current clinical gold standard, a universal goniometer (UG and the Smart Phone Compass app. Intra-rater and inter-rater reliability was determined with a Intraclass Correlation Coefficient (ICC and associated 95% confidence intervals (CI. Validation of the Compass app in comparison to the UG was measured using Pearson’s correlation coefficient and levels of agreement were identified with Bland–Altman plots and 95% limits of agreement. Results Both the UG and Compass app measurements both had excellent reproducibility for intra-rater (ICC 0.94–0.98 and inter-rater reliability (ICC 0.72–0.89. However, the Compass app measurements had higher intra-rater reliability (ICC = 0.96 − 0.98; 95% CI [0.93–0.99]; vs. ICC = 0.94 − 0.98; 95% CI [0.88–0.99] and inter-rater reliability (ICC = 0.87 − 0.89; 95% CI [0.74–0.95] vs. ICC = 0.72 − 0.82; 95% CI [0.21–0.94]. A strong and significant correlation was found between the UG and the Compass app, demonstrating good concurrent validity (r = 0.835, p < 0.001. Levels of agreement between the two devices were 24.8° (LoA –9

  15. The EDGE-CALIFA survey: the influence of galactic rotation on the molecular depletion time across the Hubble sequence

    Science.gov (United States)

    Colombo, D.; Kalinova, V.; Utomo, D.; Rosolowsky, E.; Bolatto, A. D.; Levy, R. C.; Wong, T.; Sanchez, S. F.; Leroy, A. K.; Ostriker, E.; Blitz, L.; Vogel, S.; Mast, D.; García-Benito, R.; Husemann, B.; Dannerbauer, H.; Ellmeier, L.; Cao, Y.

    2018-04-01

    We present a kpc-scale analysis of the relationship between the molecular depletion time (τ^mol_dep) and the orbital time (τorb) across the field of 39 face-on local galaxies, selected from the EDGE-CALIFA sample. We find that, on average, 5 per cent of the available molecular gas is converted into stars per orbital time, or τ^mol_dep˜ 20 τ_orb. The resolved relation shows a scatter of ˜0.5 dex. The scatter is ascribable to galaxies of different morphologies that follow different τ^mol_dep-τorb relations which decrease in steepness from early- to late types. The morphologies appear to be linked with the star formation rate surface density, the molecular depletion time, and the orbital time, but they do not correlate with the molecular gas content of the galaxies in our sample. We speculate that in our molecular gas rich, early-type galaxies, the morphological quenching (in particular the disc stabilization via shear), rather than the absence of molecular gas, is the main factor responsible for their current inefficient star formation.

  16. Rotational state dependence of ion-polar molecule reactions at very low temperature

    International Nuclear Information System (INIS)

    Dubernet, M.L.; McCarroll, R.

    1989-01-01

    The adiabatic rotational state method is used to investigate the rotational state dependence of the rate coefficients for ion-polar molecule reactions in the very low temperature regime characteristic of interstellar molecular clouds. Results obtained for the systems H 3 + +HCl and H 3 + +HCN indicate that all the methods based on the adiabatic separation of the rotational and radial motion of the collision complex - adiabatic capture centrifugal sudden approximation (ACCSA), statistical adiabatic channel model, classical adiabatic invariance method - agree very satisfactorily in the low temperature limit. Discrepancies observed between some of the published data would appear to arise from numerical inaccuracies rather than from any defect of the theory. (orig.)

  17. Investigation of the circular random walk motion in nematic material

    International Nuclear Information System (INIS)

    Bata, L.; Tuettoe, I.

    1976-12-01

    The molecular dynamics of liquid crystalline mesophase is investigated. A new theoretical model describing the rotational motion on a sphere with two relaxation times is worked out. Quasi-elastic neutron spectra have been measured on aligned di-butyl derivative of phenylbenzoyl azoxy-benzoate at different temperatures. The results are interpreted on the basis of the author's model and the non-equivalence of the hydrogen atom is shown. (Sz.N.Z.)

  18. Advances in Rotational Seismic Measurements

    Energy Technology Data Exchange (ETDEWEB)

    Pierson, Robert [Applied Technology Associates, Albuquerque, NM (United States); Laughlin, Darren [Applied Technology Associates, Albuquerque, NM (United States); Brune, Robert [Applied Technology Associates, Albuquerque, NM (United States)

    2016-10-19

    Rotational motion is increasingly understood to be a significant part of seismic wave motion. Rotations can be important in earthquake strong motion and in Induced Seismicity Monitoring. Rotational seismic data can also enable shear selectivity and improve wavefield sampling for vertical geophones in 3D surveys, among other applications. However, sensor technology has been a limiting factor to date. The US Department of Energy (DOE) and Applied Technology Associates (ATA) are funding a multi-year project that is now entering Phase 2 to develop and deploy a new generation of rotational sensors for validation of rotational seismic applications. Initial focus is on induced seismicity monitoring, particularly for Enhanced Geothermal Systems (EGS) with fracturing. The sensors employ Magnetohydrodynamic (MHD) principles with broadband response, improved noise floors, robustness, and repeatability. This paper presents a summary of Phase 1 results and Phase 2 status.

  19. Nonlinear quantum dynamics in diatomic molecules: Vibration, rotation and spin

    International Nuclear Information System (INIS)

    Yang, Ciann-Dong; Weng, Hung-Jen

    2012-01-01

    Highlights: ► This paper reveals the internal nonlinear dynamics embedded in a molecular quantum state. ► Analyze quantum molecular dynamics in a deterministic way, while preserving the consistency with probability interpretation. ► Molecular vibration–rotation interaction and spin–orbital coupling are considered simultaneously. ► Spin is just the remnant angular motion when orbital angular momentum is zero. ► Spin is the “zero dynamics” of nonlinear quantum dynamics. - Abstract: For a given molecular wavefunction Ψ, the probability density function Ψ ∗ Ψ is not the only information that can be extracted from Ψ. We point out in this paper that nonlinear quantum dynamics of a diatomic molecule, completely consistent with the probability prediction of quantum mechanics, does exist and can be derived from the quantum Hamilton equations of motion determined by Ψ. It can be said that the probability density function Ψ ∗ Ψ is an external representation of the quantum state Ψ, while the related Hamilton dynamics is an internal representation of Ψ, which reveals the internal mechanism underlying the externally observed random events. The proposed internal representation of Ψ establishes a bridge between nonlinear dynamics and quantum mechanics, which allows the methods and tools already developed by the former to be applied to the latter. Based on the quantum Hamilton equations of motion derived from Ψ, vibration, rotation and spin motions of a diatomic molecule and the interactions between them can be analyzed simultaneously. The resulting dynamic analysis of molecular motion is compared with the conventional probability analysis and the consistency between them is demonstrated.

  20. Investigation of the molecular motions in Cd(NH/sub 3/)/sub 6/Cl/sub 2/ by NMR spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Pislewski, N [Polska Akademia Nauk, Poznan. Inst. Fizyki Molekularnej; Ferris, L T.H. [University Coll., London (UK). Dept. of Chemistry

    1981-07-01

    NMR results are reported for intramolecular motion in Cd(NH/sub 3/)/sub 6/Cl/sub 2/. Below the 180 K phase transition, the motion of the NH/sub 3/ groups is well described by the Hilt-Hubbard theory with an activation energy of 9.63 kJ/mol. The inter-proton distance in NH/sub 3/ determined from relaxational measurements is 0.161 nm. Several K below and above the transition point, two phases with different spin-lattice relaxation times coexist.

  1. Theoretical prediction of a rotating magnon wave packet in ferromagnets.

    Science.gov (United States)

    Matsumoto, Ryo; Murakami, Shuichi

    2011-05-13

    We theoretically show that the magnon wave packet has a rotational motion in two ways: a self-rotation and a motion along the boundary of the sample (edge current). They are similar to the cyclotron motion of electrons, but unlike electrons the magnons have no charge and the rotation is not due to the Lorentz force. These rotational motions are caused by the Berry phase in momentum space from the magnon band structure. Furthermore, the rotational motion of the magnon gives an additional correction term to the magnon Hall effect. We also discuss the Berry curvature effect in the classical limit of long-wavelength magnetostatic spin waves having macroscopic coherence length.

  2. CISM Course on Rotating Fluids

    CERN Document Server

    1992-01-01

    The volume presents a comprehensive overview of rotation effects on fluid behavior, emphasizing non-linear processes. The subject is introduced by giving a range of examples of rotating fluids encountered in geophysics and engineering. This is then followed by a discussion of the relevant scales and parameters of rotating flow, and an introduction to geostrophic balance and vorticity concepts. There are few books on rotating fluids and this volume is, therefore, a welcome addition. It is the first volume which contains a unified view of turbulence in rotating fluids, instability and vortex dynamics. Some aspects of wave motions covered here are not found elsewhere.

  3. Quadrupole moments of highly deformed structures in the A ∼ 135 region: Probing the single-particle motion in a rotating potential

    International Nuclear Information System (INIS)

    Laird, R.W.; Riley, M.A.; Brown, T.B.; Pfohl, J.; Sheline, R.K.; Kondev, F.G.; Archer, D.E.; Clark, R.M.; Fallon, P.; Devlin, M.; LaFosse, D.R.; Sarantites, D.G.; Hartley, D.J.; Hibbert, I.M.; O'Brien, N.J.; Wadsworth, R.; Joss, D.T.; Nolan, P.J.; Paul, E.S.; Shepherd, S.L.

    2002-01-01

    The latest generation γ-ray detection system, GAMMASPHERE, coupled with the Microball charged-particle detector, has made possible a new class of nuclear lifetime measurement. For the first time differential lifetime measurements free from common systematic errors for over 15 different nuclei (>30 rotational bands in various isotopes of Ce, Pr, Nd, Pm, and Sm) have been extracted at high spin within a single experiment. This comprehensive study establishes the effective single-particle transition quadrupole moments in the A∼135 light rare-earth region. Detailed comparisons are made with theoretical calculations using the self-consistent cranked mean-field theory which convincingly demonstrates the validity of the additivity of single-particle quadrupole moments in this mass region

  4. Adhesion of Photon-Driven Molecular Motors to Surfaces via 1,3-Dipolar Cycloadditions : Effect of Interfacial Interactions on Molecular Motion

    NARCIS (Netherlands)

    Carroll, Gregory T.; London, Gabor; Fernández Landaluce, Tatiana; Rudolf, Petra; Feringa, Ben L.

    We report the attachment of altitudinal light-driven molecular motors to surfaces using 1,3-dipolar cycloaddition reactions. Molecular motors were designed containing azide or alkyne groups for attachment to alkyne- or azide-modified surfaces. Surface attachment was characterized by UV-vis, IR, XPS,

  5. Rotation of the planet mercury.

    Science.gov (United States)

    Jefferys, W H

    1966-04-08

    The equations of motion for the rotation of Mercury are solved for the general case by an asymptotic expansion. The findings of Liu and O'Keefe, obtained by numerical integration of a special case, that it is possible for Mercury's rotation to be locked into a 2:3 resonance with its revolution, are confirmed in detail. The general solution has further applications.

  6. Hyperventilation in a motion sickness desensitization program

    NARCIS (Netherlands)

    Mert, A.; Bles, W.; Nooij, S.A.E.

    2007-01-01

    Introduction: In motion sickness desensitization programs, the motion sickness provocative stimulus is often a forward bending of the trunk on a rotating chair, inducing Coriolis effects. Since respiratory relaxation techniques are applied successfully in these courses, we investigated whether these

  7. Three-dimensional lattice rotation in GaAs nanowire growth on hydrogen-silsesquioxane covered GaAs (001) using molecular beam epitaxy

    Science.gov (United States)

    Tran, Dat Q.; Pham, Huyen T.; Higashimine, Koichi; Oshima, Yoshifumi; Akabori, Masashi

    2018-05-01

    We report on crystallographic behaviors of inclined GaAs nanowires (NWs) self-crystallized on GaAs (001) substrate. The NWs were grown on hydrogen-silsesquioxane (HSQ) covered substrates using molecular beam epitaxy (MBE). Commonly, the epitaxial growth of GaAs B (B-polar) NWs is prominently observed on GaAs (001); however, we yielded a remarkable number of epitaxially grown GaAs A (A-polar) NWs in addition to the majorly obtained B-polar NWs. Such NW orientations are always accompanied by a typical inclined angle of 35° from (001) plane. NWs with another inclined angle of 74° were additionally observed and attributed to be -oriented, not in direct epitaxial relation with the substrate. Such 74° NWs' existence is related to first-order three-dimensional (3D) lattice rotation taking place at the very beginning of the growth. It turns out that spatially 60° lattice rotation around directions at GaAs seeds is essentially in charge of A- and B-polar 74° NWs. Transmission electron microscope observations reveal a high density of twinning in the B-polar NWs and twin-free characteristic in the A-polar NWs.

  8. Real-time observation of rotational twin formation during molecular-beam epitaxial growth of GaAs on Si (111) by x-ray diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Suzuki, Hidetoshi, E-mail: hsuzuki@cc.miyazaki-u.ac.jp [Faculty of Engineering, University of Miyazaki, 1-1 Gakuen-Kibanadai-Nishi, Miyazaki 889-2192 (Japan); Nakata, Yuka; Takahasi, Masamitu [Graduate School of Materials Science, University of Hyogo, 3-2-1 Koto, Kamigori-cho, Hyogo 678-1297 (Japan); Quantum Beam Science Center, Japan Atomic Energy Agency, 1-1-1 Koto, Sayo-cho, Hyogo 679-5148 (Japan); Ikeda, Kazuma [Toyota Technological Institute, 2-12-1 Hisakata, Tempaku, Nagoya 468-8511 (Japan); Ohshita, Yoshio; Morohara, Osamu; Geka, Hirotaka; Moriyasu, Yoshitaka [Advanced Devices and Sensor Systems Development Center, Asahi Kasei Co. Ltd., 2-1 Samejima, Fuji 416-8501 (Japan)

    2016-03-15

    The formation and evolution of rotational twin (TW) domains introduced by a stacking fault during molecular-beam epitaxial growth of GaAs on Si (111) substrates were studied by in situ x-ray diffraction. To modify the volume ratio of TW to total GaAs domains, GaAs was deposited under high and low group V/group III (V/III) flux ratios. For low V/III, there was less nucleation of TW than normal growth (NG) domains, although the NG and TW growth rates were similar. For high V/III, the NG and TW growth rates varied until a few GaAs monolayers were deposited; the mean TW domain size was smaller for all film thicknesses.

  9. Molecular water motions of skim milk powder solutions during acidification studied by 17O and 1H nuclear magnetic resonance and rheology

    DEFF Research Database (Denmark)

    Møller, S M; Whittaker, A. K.; Stokes, J. R.

    2011-01-01

    The molecular motion of water was studied in glucono-δ-lactone-acidified skim milk powder (SMP) solutions with various pH values and dry matter contents. NMR relaxometry measurements revealed that lowering the pH in SMP solutions affected 17O and 1HT2 relaxation rates almost identically. Conseque......The molecular motion of water was studied in glucono-δ-lactone-acidified skim milk powder (SMP) solutions with various pH values and dry matter contents. NMR relaxometry measurements revealed that lowering the pH in SMP solutions affected 17O and 1HT2 relaxation rates almost identically...... could contribute to the initial decrease in 17O and 1Hrelaxation rate in the pH range between 6.6 and 5.5 for 15% SMP and in the pH range between 6.6 and 5.9 for 25% SMP. However, below pH 5.5 the viscosity and 17Oand 1HNMRrelaxation rates did not correlate, revealing that the aggregation of casein...... micelles, which increases viscosity below pH 5.5, does not involve major repartitioning of water....

  10. Evaluation of breast cancer using intravoxel incoherent motion (IVIM) histogram analysis: comparison with malignant status, histological subtype, and molecular prognostic factors.

    Science.gov (United States)

    Cho, Gene Young; Moy, Linda; Kim, Sungheon G; Baete, Steven H; Moccaldi, Melanie; Babb, James S; Sodickson, Daniel K; Sigmund, Eric E

    2016-08-01

    To examine heterogeneous breast cancer through intravoxel incoherent motion (IVIM) histogram analysis. This HIPAA-compliant, IRB-approved retrospective study included 62 patients (age 48.44 ± 11.14 years, 50 malignant lesions and 12 benign) who underwent contrast-enhanced 3 T breast MRI and diffusion-weighted imaging. Apparent diffusion coefficient (ADC) and IVIM biomarkers of tissue diffusivity (Dt), perfusion fraction (fp), and pseudo-diffusivity (Dp) were calculated using voxel-based analysis for the whole lesion volume. Histogram analysis was performed to quantify tumour heterogeneity. Comparisons were made using Mann-Whitney tests between benign/malignant status, histological subtype, and molecular prognostic factor status while Spearman's rank correlation was used to characterize the association between imaging biomarkers and prognostic factor expression. The average values of the ADC and IVIM biomarkers, Dt and fp, showed significant differences between benign and malignant lesions. Additional significant differences were found in the histogram parameters among tumour subtypes and molecular prognostic factor status. IVIM histogram metrics, particularly fp and Dp, showed significant correlation with hormonal factor expression. Advanced diffusion imaging biomarkers show relationships with molecular prognostic factors and breast cancer malignancy. This analysis reveals novel diagnostic metrics that may explain some of the observed variability in treatment response among breast cancer patients. • Novel IVIM biomarkers characterize heterogeneous breast cancer. • Histogram analysis enables quantification of tumour heterogeneity. • IVIM biomarkers show relationships with breast cancer malignancy and molecular prognostic factors.

  11. Laminar boundary layer response to rotation of a finite diameter surface patch

    International Nuclear Information System (INIS)

    Klewicki, J.C.; Hill, R.B.

    2003-01-01

    The responses of the flat plate laminar boundary layer to perturbations generated by rotating a finite patch of the bounding surface are explored experimentally. The size of the surface patch was of the same order as the boundary layer thickness. The displacement thickness Reynolds number range of the boundary layers explored was 72-527. The rotation rates of the surface patch ranged from 2.14 to 62.8 s-1. Qualitative flow visualizations and quantitative molecular tagging velocimetry measurements revealed that rotation of a finite surface patch generates an asymmetric loop-like vortex. Significant features of this vortex include that, (i) the sign of the vorticity in the vortex head is opposite that of the boundary layer vorticity regardless of the sign of the input rotation, (ii) one leg of the vortex exhibits motion akin to solid body rotation while the other leg is best characterized as a spanwise shear layer, (iii) the vortex leg exhibiting near solid body rotation lifts more rapidly from the surface than the leg more like a shear layer, and (iv) the vortex leg exhibiting near solid body rotation always occurs on the side of the surface patch experiencing downstream motion. These asymmetries switch sides depending on the sign of the input rotation. The present results are interpreted and discussed relative to analytical solutions for infinite geometries. By way of analogy, plausible connections are drawn between the present results and the influences of wall normal vortices in turbulent boundary layer flows

  12. A reversible, unidirectional molecular rotary motor driven by chemical energy

    NARCIS (Netherlands)

    Fletcher, SP; Dumur, F; Pollard, MM; Feringa, BL

    2005-01-01

    With the long-term goal of producing nanometer-scale machines, we describe here the unidirectional rotary motion of a synthetic molecular structure fueled by chemical conversions. The basis of the rotation is the movement,of a phenyl rotor relative to a naphthyl stator about a single bond axle. The

  13. Tightly-coupled real-time analysis of GPS and accelerometer data for translational and rotational ground motions and application to earthquake and tsunami early warning

    Science.gov (United States)

    Geng, J.; Bock, Y.; Melgar, D.; Hasse, J.; Crowell, B. W.

    2013-12-01

    High-rate GPS can play an important role in earthquake early warning (EEW) systems for large (>M6) events by providing permanent displacements immediately as they are achieved, to be used in source inversions that can be repeatedly updated as more information becomes available. This is most valuable to implement at a site very near the potential source rupture, where broadband seismometers are likely to clip, and accelerometer data cannot be objectively integrated to produce reliable displacements in real time. At present, more than 525 real-time GPS stations have been established in western North America, which are being integrated into EEW systems. Our analysis technique relies on a tightly-coupled combination of GPS and accelerometer data, an extension of precise point positioning with ambiguity resolution (PPP-AR). We operate a PPP service based on North American stations available through the IGS and UNAVCO/PBO. The service provides real-time satellite clock and fractional-cycle bias products that allow us to position individual client stations in the zone of deformation. The service reference stations are chosen to be further than 200 km from the primary zones of tectonic deformation in the western U.S. to avoid contamination of the satellite products during a large seismic event. At client stations, accelerometer data are applied as tight constraints on the positions between epochs in PPP-AR, which improves cycle-slip repair and rapid ambiguity resolution after GPS outages. Furthermore, we estimate site displacements, seismic velocities, and coseismic ground tilts to facilitate the analysis of ground motion characteristics and the inversion for source mechanisms. The seismogeodetic displacement and velocity waveforms preserves the detection of P wave arrivals, and provides P-wave arrival displacement that is key new information for EEW. Our innovative solution method for coseismic tilts mitigates an error source that has continually plagued strong motion

  14. Rotating flow

    CERN Document Server

    Childs, Peter R N

    2010-01-01

    Rotating flow is critically important across a wide range of scientific, engineering and product applications, providing design and modeling capability for diverse products such as jet engines, pumps and vacuum cleaners, as well as geophysical flows. Developed over the course of 20 years' research into rotating fluids and associated heat transfer at the University of Sussex Thermo-Fluid Mechanics Research Centre (TFMRC), Rotating Flow is an indispensable reference and resource for all those working within the gas turbine and rotating machinery industries. Traditional fluid and flow dynamics titles offer the essential background but generally include very sparse coverage of rotating flows-which is where this book comes in. Beginning with an accessible introduction to rotating flow, recognized expert Peter Childs takes you through fundamental equations, vorticity and vortices, rotating disc flow, flow around rotating cylinders and flow in rotating cavities, with an introduction to atmospheric and oceanic circul...

  15. Molecular simulation study to examine the possibility of detecting collective motion in protein by inelastic neutron scattering

    International Nuclear Information System (INIS)

    Yasumasa, Joti; Nobuhiro, Go; Akio, Kitao; Nobuhiro, Go

    2003-01-01

    Inelastic and quasielastic neutron scattering gives the information on the dynamics of biological macromolecules. The combination of computer simulation with neutron scattering experiments allows us to characterize a wide range of dynamical phenomena in condensed phase bio-molecular systems. In this work, the dynamic structure factors in (Q,ω)-space were calculated by using the results of bio-molecular simulations. From the simulated inelastic neutron scattering spectra, we discuss the (Q,ω)-range and the resolution of a detector needed to observe function-related protein dynamics. (authors)

  16. Molecular motions in sucrose-PVP and sucrose-sorbitol dispersions-II. Implications of annealing on secondary relaxations.

    Science.gov (United States)

    Bhattacharya, Sisir; Bhardwaj, Sunny P; Suryanarayanan, Raj

    2014-10-01

    To determine the effect of annealing on the two secondary relaxations in amorphous sucrose and in sucrose solid dispersions. Sucrose was co-lyophilized with either PVP or sorbitol, annealed for different time periods and analyzed by dielectric spectroscopy. In an earlier investigation, we had documented the effect of PVP and sorbitol on the primary and the two secondary relaxations in amorphous sucrose solid dispersions (1). Here we investigated the effect of annealing on local motions, both in amorphous sucrose and in the dispersions. The average relaxation time of the local motion (irrespective of origin) in sucrose, decreased upon annealing. However, the heterogeneity in relaxation time distribution as well as the dielectric strength decreased only for β1- (the slower relaxation) but not for β2-relaxations. The effect of annealing on β2-relaxation times was neutralized by sorbitol while PVP negated the effect of annealing on both β1- and β2-relaxations. An increase in local mobility of sucrose brought about by annealing could be negated with an additive.

  17. Computer Code for Interpreting 13C NMR Relaxation Measurements with Specific Models of Molecular Motion: The Rigid Isotropic and Symmetric Top Rotor Models and the Flexible Symmetric Top Rotor Model

    Science.gov (United States)

    2017-01-01

    top rotor superimposes an effective correlation time, τe, onto a symmetric top rotor to account for internal motion. 2. THEORY The purpose...specifically describe how simple 13C relaxation theory is used to describe quantitatively simple molecular 3 motions. More-detailed accounts ...of nuclear magnetic relaxation can be found in a number of basic textbooks (i.e., Farrar and Becker, 1971; Fukushima and Roeder, 1981; Harris, 1986

  18. Rotation of vertically oriented objects during earthquakes

    Science.gov (United States)

    Hinzen, Klaus-G.

    2012-10-01

    Vertically oriented objects, such as tombstones, monuments, columns, and stone lanterns, are often observed to shift and rotate during earthquake ground motion. Such observations are usually limited to the mesoseismal zone. Whether near-field rotational ground motion components are necessary in addition to pure translational movements to explain the observed rotations is an open question. We summarize rotation data from seven earthquakes between 1925 and 2009 and perform analog and numeric rotation testing with vertically oriented objects. The free-rocking motion of a marble block on a sliding table is disturbed by a pulse in the direction orthogonal to the rocking motion. When the impulse is sufficiently strong and occurs at the `right' moment, it induces significant rotation of the block. Numeric experiments of a free-rocking block show that the initiation of vertical block rotation by a cycloidal acceleration pulse applied orthogonal to the rocking axis depends on the amplitude of the pulse and its phase relation to the rocking cycle. Rotation occurs when the pulse acceleration exceeds the threshold necessary to provoke rocking of a resting block, and the rocking block approaches its equilibrium position. Experiments with blocks subjected to full 3D strong motion signals measured during the 2009 L'Aquila earthquake confirm the observations from the tests with analytic ground motions. Significant differences in the rotational behavior of a monolithic block and two stacked blocks exist.

  19. Interlocking Molecular Gear Chains Built on Surfaces.

    Science.gov (United States)

    Zhao, Rundong; Qi, Fei; Zhao, Yan-Ling; Hermann, Klaus E; Zhang, Rui-Qin; Van Hove, Michel A

    2018-05-17

    Periodic chains of molecular gears in which molecules couple with each other and rotate on surfaces have been previously explored by us theoretically using ab initio simulation tools. On the basis of the knowledge and experience gained about the interactions between neighboring molecular gears, we here explore the transmission of rotational motion and energy over larger distances, namely, through a longer chain of gear-like passive "slave" molecules. Such microscopic gears exhibit quite different behaviors compared to rigid cogwheels in the macroscopic world due to their structural flexibility affecting intermolecular interaction. Here, we investigate the capabilities of such gear chains and reveal the mechanisms of the transmission process in terms of both quantum-level density functional theory (DFT) and simple classical mechanics. We find that the transmission of rotation along gear chains depends strongly on the gear-gear distance: short distances can cause tilting of gears and even irregular "creep-then-jump" (or "stick-slip") motion or expulsion of gears; long gear-gear distances cause weak coupling between gears, slipping and skipping. More importantly, for transmission of rotation at intermediate gear-gear distances, our modeling clearly exhibits the relative roles of several important factors: flexibility of gear arms, axles, and supports, as well as resulting rotational delays, slippages, and thermal and other effects. These studies therefore allow better informed design of future molecular machine components involving motors, gears, axles, etc.

  20. A molecularly imprinted polymer as the sorptive phase immobilized in a rotating disk extraction device for the determination of diclofenac and mefenamic acid in wastewater

    International Nuclear Information System (INIS)

    Manzo, Valentina; Ulisse, Karla; Rodríguez, Inés; Pereira, Eduardo; Richter, Pablo

    2015-01-01

    The microextraction of diclofenac and mefenamic acid from water samples was performed by using rotating disk sorptive extraction (RDSE) with molecularly imprinted polymer (MIP) as the sorptive phase. The MIP was synthesized from the monomer 1-vinylimidazol (VI) together with the cross-linker divinylbenzene (DVB) using diphenylamine as the template molecule. Scanning electron microscopy (SEM) analyses of the MIP revealed clusters of spherical particles having a narrow size distribution, with diameters of approximately 1 μm. The optimized extraction conditions involved a disk rotation velocity of 3000 rpm, an extraction time of 120 min, a sample volume of 50 mL, and a sample pH of 2 as well as 25 mg of MIP immobilized in the disk. Desorption of the extracted analytes was performed with 5 mL of methanol for 10 min. Analysis by gas chromatography-mass spectrometry (GC–MS) was carried out after derivatization of the analytes with N-tert-butyldimethylsilyl-N-methyltrifluoroacetamide (MTBSTFA). Nonmolecularly imprinted polymer (NIP) was also synthesized for comparison. It was observed that under the same conditions, MIP extracted significantly more NSAIDs containing diphenylamine (or part of this molecule) in their structure than NIP. Higher significant differences between MIP and NIP were observed for diclofenac, mefenamic acid and paracetamol, clearly indicating the effect of the template on the extraction. Recoveries of the method were between 100 and 112%, with relative standard deviations of 5–6%. The limits of detection were between 60 and 223 ng L −1 . Water samples from a wastewater treatment plant (WWTP) of Santiago de Chile, were found to contain concentrations of these acidic drugs between 1.6 and 4.3 μg L −1 and between 1.4 and 3.3 μg L −1 in the influent and effluent, respectively. - Highlights: • A MIP immobilized in a rotating disk sucessfully extracts NSAIDs from wastewater. • MIP had remarkably superior binding properties

  1. A molecularly imprinted polymer as the sorptive phase immobilized in a rotating disk extraction device for the determination of diclofenac and mefenamic acid in wastewater

    Energy Technology Data Exchange (ETDEWEB)

    Manzo, Valentina; Ulisse, Karla [Department of Inorganic and Analytical Chemistry, Faculty of Chemical and Pharmaceutical Sciences, University of Chile, P.O. Box 653, Santiago (Chile); Rodríguez, Inés [Department of Analytical and Inorganic Chemistry, Faculty of Chemical Sciences, University of Concepción (Chile); Pereira, Eduardo, E-mail: epereira@udec.cl [Department of Analytical and Inorganic Chemistry, Faculty of Chemical Sciences, University of Concepción (Chile); Richter, Pablo, E-mail: prichter@ciq.uchile.cl [Department of Inorganic and Analytical Chemistry, Faculty of Chemical and Pharmaceutical Sciences, University of Chile, P.O. Box 653, Santiago (Chile)

    2015-08-19

    The microextraction of diclofenac and mefenamic acid from water samples was performed by using rotating disk sorptive extraction (RDSE) with molecularly imprinted polymer (MIP) as the sorptive phase. The MIP was synthesized from the monomer 1-vinylimidazol (VI) together with the cross-linker divinylbenzene (DVB) using diphenylamine as the template molecule. Scanning electron microscopy (SEM) analyses of the MIP revealed clusters of spherical particles having a narrow size distribution, with diameters of approximately 1 μm. The optimized extraction conditions involved a disk rotation velocity of 3000 rpm, an extraction time of 120 min, a sample volume of 50 mL, and a sample pH of 2 as well as 25 mg of MIP immobilized in the disk. Desorption of the extracted analytes was performed with 5 mL of methanol for 10 min. Analysis by gas chromatography-mass spectrometry (GC–MS) was carried out after derivatization of the analytes with N-tert-butyldimethylsilyl-N-methyltrifluoroacetamide (MTBSTFA). Nonmolecularly imprinted polymer (NIP) was also synthesized for comparison. It was observed that under the same conditions, MIP extracted significantly more NSAIDs containing diphenylamine (or part of this molecule) in their structure than NIP. Higher significant differences between MIP and NIP were observed for diclofenac, mefenamic acid and paracetamol, clearly indicating the effect of the template on the extraction. Recoveries of the method were between 100 and 112%, with relative standard deviations of 5–6%. The limits of detection were between 60 and 223 ng L{sup −1}. Water samples from a wastewater treatment plant (WWTP) of Santiago de Chile, were found to contain concentrations of these acidic drugs between 1.6 and 4.3 μg L{sup −1} and between 1.4 and 3.3 μg L{sup −1} in the influent and effluent, respectively. - Highlights: • A MIP immobilized in a rotating disk sucessfully extracts NSAIDs from wastewater. • MIP had remarkably superior binding

  2. Wobbling motion in high spin states

    International Nuclear Information System (INIS)

    Onishi, Naoki

    1982-01-01

    By generalizing the cranking model, interwoven motions of collective and non-collective rotation of nuclei are treated as three dimensional non-uniform rotations including precession and wobbling. Classical trajectories are obtained for the + j vector + = 30 h/2π sphere. A method of quantization for wobbling motions is discussed and is applied to estimate excitation energies. (author)

  3. Self-motion and the α-relaxation in glass-forming polymers. Molecular dynamic simulation and quasielastic neutron scattering results in polyisoprene

    International Nuclear Information System (INIS)

    Colmenero, Juan; Arbe, Arantxa; Alvarez, Fernando; Monkenbusch, Michael; Richter, Dieter; Farago, Bela; Frick, Bernhard

    2003-01-01

    The momentum transfer dependence of the self-motion of main chain hydrogens in the α-relaxation regime of a glass forming polymer, polyisoprene, has been thoroughly investigated by a combined effort involving fully atomistic molecular dynamic simulations and quasielastic neutron scattering measurements. In this way, we have established the existence of a crossover from a Gaussian regime of sublinear diffusion to a strongly non-Gaussian regime at short distances. We show that an anomalous jump diffusion model with a distribution of jump lengths gives rise to such a crossover. This model leads to a time-dependent non-Gaussian parameter exhibiting all features revealed so far from various simulations of different glass forming systems

  4. A massively parallel algorithm for the solution of constrained equations of motion with applications to large-scale, long-time molecular dynamics simulations

    Energy Technology Data Exchange (ETDEWEB)

    Fijany, A. [Jet Propulsion Lab., Pasadena, CA (United States); Coley, T.R. [Virtual Chemistry, Inc., San Diego, CA (United States); Cagin, T.; Goddard, W.A. III [California Institute of Technology, Pasadena, CA (United States)

    1997-12-31

    Successful molecular dynamics (MD) simulation of large systems (> million atoms) for long times (> nanoseconds) requires the integration of constrained equations of motion (CEOM). Constraints are used to eliminate high frequency degrees of freedom (DOF) and to allow the use of rigid bodies. Solving the CEOM allows for larger integration time-steps and helps focus the simulation on the important collective dynamics of chemical, biological, and materials systems. We explore advances in multibody dynamics which have resulted in O(N) algorithms for propagating the CEOM. However, because of their strictly sequential nature, the computational time required by these algorithms does not scale down with increased numbers of processors. We then present the new constraint force algorithm for solving the CEOM and show that this algorithm is fully parallelizable, leading to a computational cost of O(N/P+IogP) for N DOF on P processors.

  5. Interpretation of the quasi-elastic neutron scattering on PAA by rotational diffusion models

    International Nuclear Information System (INIS)

    Bata, L.; Vizi, J.; Kugler, S.

    1974-10-01

    First the most important data determined by other methods for para azoxy anisolon (PAA) are collected. This molecule makes a rotational oscillational motion around the mean molecular direction. The details of this motion can be determined by inelastic neutron scattering. Quasielastic neutron scattering measurements were carried out without orienting magnetic field on a time-of-flight facility with neutron beam of 4.26 meV. For the interpretation of the results two models, the spherical rotation diffusion model and the circular random walk model are investigated. The comparison shows that the circular random walk model (with N=8 sites, d=4A diameter and K=10 10 s -1 rate constant) fits very well with the quasi-elastic neutron scattering, while the spherical rotational diffusion model seems to be incorrect. (Sz.N.Z.)

  6. Rotational Seismology: AGU Session, Working Group, and Website

    Science.gov (United States)

    Lee, William H.K.; Igel, Heiner; Todorovska, Maria I.; Evans, John R.

    2007-01-01

    Introduction Although effects of rotational motions due to earthquakes have long been observed (e. g., Mallet, 1862), nevertheless Richter (1958, p. 213) stated that: 'Perfectly general motion would also involve rotations about three perpendicular axes, and three more instruments for these. Theory indicates, and observation confirms, that such rotations are negligible.' However, Richter provided no references for this claim. Seismology is based primarily on the observation and modeling of three-component translational ground motions. Nevertheless, theoretical seismologists (e.g., Aki and Richards, 1980, 2002) have argued for decades that the rotational part of ground motions should also be recorded. It is well known that standard seismometers are quite sensitive to rotations and therefore subject to rotation-induced errors. The paucity of observations of rotational motions is mainly the result of a lack, until recently, of affordable rotational sensors of sufficient resolution. Nevertheless, in the past decade, a number of authors have reported direct observations of rotational motions and rotations inferred from rigid-body rotations in short baseline accelerometer arrays, creating a burgeoning library of rotational data. For example, ring laser gyros in Germany and New Zealand have led to the first significant and consistent observations of rotational motions from distant earthquakes (Igel et al., 2005, 2007). A monograph on Earthquake Source Asymmetry, Structural Media and Rotation Effects was published recently as well by Teisseyre et al. (2006). Measurement of rotational motions has implications for: (1) recovering the complete ground-displacement history from seismometer recordings; (2) further constraining earthquake rupture properties; (3) extracting information about subsurface properties; and (4) providing additional ground motion information to earthquake engineers for seismic design. A special session on Rotational Motions in Seismology was convened by H

  7. Vibrations of rotating machinery

    CERN Document Server

    Matsushita, Osami; Kanki, Hiroshi; Kobayashi, Masao; Keogh, Patrick

    2017-01-01

    This book opens with an explanation of the vibrations of a single degree-of-freedom (dof) system for all beginners. Subsequently, vibration analysis of multi-dof systems is explained by modal analysis. Mode synthesis modeling is then introduced for system reduction, which aids understanding in a simplified manner of how complicated rotors behave. Rotor balancing techniques are offered for rigid and flexible rotors through several examples. Consideration of gyroscopic influences on the rotordynamics is then provided and vibration evaluation of a rotor-bearing system is emphasized in terms of forward and backward whirl rotor motions through eigenvalue (natural frequency and damping ratio) analysis. In addition to these rotordynamics concerning rotating shaft vibration measured in a stationary reference frame, blade vibrations are analyzed with Coriolis forces expressed in a rotating reference frame. Other phenomena that may be assessed in stationary and rotating reference frames include stability characteristic...

  8. Thermophoretic Motion of Water Nanodroplets confined inside Carbon Nanotubes

    DEFF Research Database (Denmark)

    Zambrano, Harvey A; Walther, Jens Honore; Koumoutsakos, Petros

    2009-01-01

    We study the thermophoretic motion of water nanodroplets confined inside carbon nanotubes using molecular dynamics simulations. We find that the nanodroplets move in the direction opposite the imposed thermal gradient with a terminal velocity that is linearly proportional to the gradient....... The translational motion is associated with a solid body rotation of the water nanodroplet coinciding with the helical symmetry of the carbon nanotube. The thermal diffusion displays a weak dependence on the wetting of the water-carbon nanotube interface. We introduce the use of the Moment Scaling Spectrum (MSS......) in order to determine the characteristics of the motion of the nanoparticles inside the carbon nanotube. The MSS indicates that affinity of the nanodroplet with the walls of the carbon nanotubes is important for the isothermal diffusion, and hence for the Soret coefficient of the system....

  9. Molecular stopwatches, cogwheels and ``spinflakes'': studying the dynamics of molecular superrotors

    Science.gov (United States)

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

    2015-05-01

    Using the technique of an optical centrifuge, we excite diatomic molecules to ultrafast synchronous rotation. Femtosecond velocity-map imaging allows us to visualize and study the coherent dynamics of molecular superrotors under field free conditions and in external magnetic field. We demonstrate that when the created rotational wave packet is narrow, its free evolution is nondispersing and follows the motion of a classically rotating dumbbell or a hand of the smallest natural stopwatch. For wider rotational distributions, we observe the breakdown of classical rotation, when a dumbbell shape changes to that of a ``quantum cogwheel'' - a molecular state simultaneously aligned along multiple direction. Our measurements in external magnetic field reveal other peculiar aspects of the rich dynamics of molecular superrotors. The rotation of a non-magnetic molecule interacts with the applied field only weakly, giving rise to slow precession of the molecular angular momentum around the field direction. In contrast, the electronic spin of a paramagnetic superrotor mediates this interaction, causing the initial disk-like angular distribution to split into several spatial components, each precessing with its own frequency determined by the spin projection.

  10. Transient Changes in Molecular Geometries and How to Model Them

    DEFF Research Database (Denmark)

    Dohn, Asmus Ougaard

    Light-induced chemical processes are accompanied by molecular motion on the femtosecond time scale. Uncovering this dynamical motion is central to understanding the chemical reaction on a fundamental level. This thesis focuses on the aspects of excess excitation energy dissipation via dynamic...... observe how the wide distribution of ground state geometries is responsible for decoherence, and that the solvent cage actually facilitates coherent motion, by blocking the newly discovered vibrational mode. We furthermore observe a non-specific, rotational solvent response to the excitation. The second...

  11. Nonspreading Wave Packets for Rydberg Electrons in Rotating Molecules with Electric Dipole Moments

    International Nuclear Information System (INIS)

    Bialynicki-Birula, I.; Bialynicka-Birula, Z.

    1996-01-01

    Nonspreading wave packets for Rydberg electrons are predicted in rotating molecules with electric dipole moments. We have named them the Trojan wave packets since their stability is due to the same mechanism that governs the motion of the Trojan asteroids in the Sun-Jupiter system. Unlike all previously predicted Trojan wave packets in atoms, molecular Trojan states do not require external fields for their existence

  12. Crystalline Arrays of Pairs of Molecular Rotors: Correlated Motion, Rotational Barriers, and Space-Inversion Symmetry Breaking Due to Conformational Mutations

    Czech Academy of Sciences Publication Activity Database

    Lemouchi, C.; Iliopoulos, K.; Zorina, L.; Simonov, S.; Wzietek, P.; Cauchy, T.; Rodríguez-Fortea, A.; Canadell, E.; Kaleta, Jiří; Michl, Josef; Gindre, D.; Chrysos, M.; Batail, P.

    2013-01-01

    Roč. 135, č. 25 (2013), s. 9366-9376 ISSN 0002-7863 EU Projects: European Commission(XE) 227756 - DIPOLAR ROTOR ARRAY Institutional support: RVO:61388963 Keywords : metal-organic framework * 2nd-harmonic generation * room-temperature * dynamics * ferroelectricity Subject RIV: CC - Organic Chemistry Impact factor: 11.444, year: 2013

  13. Conjunct rotation: Codman's paradox revisited.

    Science.gov (United States)

    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.

  14. SU-F-J-126: Influence of Six Dimensional Motions in Frameless Stereotactic Dosimetry Incorporating Rotational Shifts as Equivalent Translational Shifts: A Feasibility Study for Elekta-BrainLAB Stereotactic System

    Energy Technology Data Exchange (ETDEWEB)

    Sarkar, B [Fortis Memorial Research Institute, Gurgaon (India); GLA University, Mathura, UP (India); Manikandan, A [NRI medical college, Gunbtur, Andra pradesh (India); Jassal, K; Ganesh, T [King Fahad Specialist Hospital, New Delhi (India); Munshi, A; Mohanti, B [Fortis Memorial Research Institute, Gurgaon, Haryana (India); Pradhan, A [GLA University, Mathura, UP (India)

    2016-06-15

    Purpose: Six dimensional positional shifts (translational and rotational) determined by a volumetric imaging system were mathematically combined and incorporated as simple translational shifts and the resultant impact on dose characteristics was studied. Methods: Thirty patients who underwent either single fraction (12 Gy) or five fractions (5 Gy per fraction) stereotactic treatments were included in this study. They were immobilized using a double layered thermoplastic mask from BrainLAB. Isocenter matching was done using infrared marker of ExacTrac. An initial cone beam CT (CBCT) gave positional shifts in 6-dimensions that were applied through 6-D motion enabled couch. A verification CBCT was done following corrections before treatment. These 6-D positional shifts determined at each imaging session from the first CBCT were mathematically combined to give three simple translational shifts. Doses were recalculated in the patient matrix with these positional errors present by moving the whole image dataset. Doses were also recalculated after second CBCT with only residual errors present. PTV dose statistics were compared. Results: For the approved plans V100%(PTV), V100%(GTV), D95%(PTV), D95%(GTV), D1%(PTV) and D1%(GTV) were 96.2±3.0%, 98.2±1.4%, 102%±1.7%, 103±1.2%, 107.9±8.9% and 109.3±7.5% of prescription dose respectively. With the positional errors present (after 1st CBCT) the corresponding values were 86.7±4.9%, 91.3±2.9%, 89.6±4.2%, 95.9±3.7%, 108.3±9.9% and 108.6±4.5%. Post-correction (after 2nd CBCT) with only residual errors present, values were 94.5±5.7%, 97.3±2.9%, 99.3%±3.2%, 102%±2.1%, 107.6±8.5% and 109.0±7.6% respectively. Significant and nominal OAR dose variation was observed between pre- and post-table corrections. Conclusion: Positional errors significantly affect PTV dose statistics. They need to be corrected before delivery of stereotactic treatments although the magnitude of dose changes can vary from patient

  15. Optical Torque Wrench: Angular Trapping, Rotation, and Torque Detection of Quartz Microparticles

    Science.gov (United States)

    La Porta, Arthur; Wang, Michelle D.

    2004-05-01

    We describe an apparatus that can measure the instantaneous angular displacement and torque applied to a quartz particle which is angularly trapped. Torque is measured by detecting the change in angular momentum of the transmitted trap beam. The rotational Brownian motion of the trapped particle and its power spectral density are used to determine the angular trap stiffness. The apparatus features a feedback control that clamps torque or other rotational quantities. The torque sensitivity demonstrated is ideal for the study of known biological molecular motors.

  16. Contact angle hysteresis and motion behaviors of a water nano-droplet on suspended graphene under temperature gradient

    Science.gov (United States)

    Foroutan, Masumeh; Fatemi, S. Mahmood; Esmaeilian, Farshad; Fadaei Naeini, Vahid; Baniassadi, Majid

    2018-05-01

    In the present work, the effect of temperature gradient on the behavior of a water nano-droplet resting on a suspended graphene was studied based on a non-equilibrium molecular dynamics simulation. The acquired results indicate that the applied temperature gradient to the suspended graphene drives the water nano-droplet to the colder region. The droplet accelerates its motion toward the cold reservoir as the temperature gradient is increased. In addition to the translational motion of the nano-droplet, the vortical motion of the water molecules was also observed. Contact angle analysis was also utilized to describe the directional motion of the nano-droplet. The translational motion of the droplet leads to the estimation of contact angle hysteresis through advancing and receding contact angles while the rotational motion resulted in the advancing and receding fronts being switched with one another through the simulation. The average displacement vector of the water molecules shows that parts of the droplet seem to stagnate while other parts rotate around them. The reason behind this particular behavior was studied based on interaction energy contours between a water molecule and the suspended graphene. The obtained data indicate that the rotational motion is in agreement with the migration of the water molecules to low interaction energy regions in order to avoid high interaction energy areas.

  17. Molecular dynamics in high electric fields

    International Nuclear Information System (INIS)

    Apostol, M.; Cune, L.C.

    2016-01-01

    Highlights: • New method for rotation molecular spectra in high electric fields. • Parametric resonances – new features in spectra. • New elementary excitations in polar solids from dipolar interaction (“dipolons”). • Discussion about a possible origin of the ferroelectricity from dipolar interactions. - Abstract: Molecular rotation spectra, generated by the coupling of the molecular electric-dipole moments to an external time-dependent electric field, are discussed in a few particular conditions which can be of some experimental interest. First, the spherical-pendulum molecular model is reviewed, with the aim of introducing an approximate method which consists in the separation of the azimuthal and zenithal motions. Second, rotation spectra are considered in the presence of a static electric field. Two particular cases are analyzed, corresponding to strong and weak fields. In both cases the classical motion of the dipoles consists of rotations and vibrations about equilibrium positions; this motion may exhibit parametric resonances. For strong fields a large macroscopic electric polarization may appear. This situation may be relevant for polar matter (like pyroelectrics, ferroelectrics), or for heavy impurities embedded in a polar solid. The dipolar interaction is analyzed in polar condensed matter, where it is shown that new polarization modes appear for a spontaneous macroscopic electric polarization (these modes are tentatively called “dipolons”); one of the polarization modes is related to parametric resonances. The extension of these considerations to magnetic dipoles is briefly discussed. The treatment is extended to strong electric fields which oscillate with a high frequency, as those provided by high-power lasers. It is shown that the effect of such fields on molecular dynamics is governed by a much weaker, effective, renormalized, static electric field.

  18. Rotating dryer

    International Nuclear Information System (INIS)

    Noe, C.

    1984-01-01

    Products to dry are introduced inside a rotating tube placed in an oven, the cross section of the tube is an arc of spiral. During clockwise rotation of the tube products are maintained inside and mixed, during anticlockwise products are removed. Application is made to drying of radioactive wastes [fr

  19. Single-Molecule Rotational Switch on a Dangling Bond Dimer Bearing.

    Science.gov (United States)

    Godlewski, Szymon; Kawai, Hiroyo; Kolmer, Marek; Zuzak, Rafał; Echavarren, Antonio M; Joachim, Christian; Szymonski, Marek; Saeys, Mark

    2016-09-27

    One of the key challenges in the construction of atomic-scale circuits and molecular machines is to design molecular rotors and switches by controlling the linear or rotational movement of a molecule while preserving its intrinsic electronic properties. Here, we demonstrate both the continuous rotational switching and the controlled step-by-step single switching of a trinaphthylene molecule adsorbed on a dangling bond dimer created on a hydrogen-passivated Ge(001):H surface. The molecular switch is on-surface assembled when the covalent bonds between the molecule and the dangling bond dimer are controllably broken, and the molecule is attached to the dimer by long-range van der Waals interactions. In this configuration, the molecule retains its intrinsic electronic properties, as confirmed by combined scanning tunneling microscopy/spectroscopy (STM/STS) measurements, density functional theory calculations, and advanced STM image calculations. Continuous switching of the molecule is initiated by vibronic excitations when the electrons are tunneling through the lowest unoccupied molecular orbital state of the molecule. The switching path is a combination of a sliding and rotation motion over the dangling bond dimer pivot. By carefully selecting the STM conditions, control over discrete single switching events is also achieved. Combined with the ability to create dangling bond dimers with atomic precision, the controlled rotational molecular switch is expected to be a crucial building block for more complex surface atomic-scale devices.

  20. Friction, Free Axes of Rotation and Entropy

    Directory of Open Access Journals (Sweden)

    Alexander Kazachkov

    2017-03-01

    Full Text Available Friction forces acting on rotators may promote their alignment and therefore eliminate degrees of freedom in their movement. The alignment of rotators by friction force was shown by experiments performed with different spinners, demonstrating how friction generates negentropy in a system of rotators. A gas of rigid rotators influenced by friction force is considered. The orientational negentropy generated by a friction force was estimated with the Sackur-Tetrode equation. The minimal change in total entropy of a system of rotators, corresponding to their eventual alignment, decreases with temperature. The reported effect may be of primary importance for the phase equilibrium and motion of ubiquitous colloidal and granular systems.

  1. Influence of Visual Motion, Suggestion, and Illusory Motion on Self-Motion Perception in the Horizontal Plane.

    Science.gov (United States)

    Rosenblatt, Steven David; Crane, Benjamin Thomas

    2015-01-01

    A moving visual field can induce the feeling of self-motion or vection. Illusory motion from static repeated asymmetric patterns creates a compelling visual motion stimulus, but it is unclear if such illusory motion can induce a feeling of self-motion or alter self-motion perception. In these experiments, human subjects reported the perceived direction of self-motion for sway translation and yaw rotation at the end of a period of viewing set visual stimuli coordinated with varying inertial stimuli. This tested the hypothesis that illusory visual motion would influence self-motion perception in the horizontal plane. Trials were arranged into 5 blocks based on stimulus type: moving star field with yaw rotation, moving star field with sway translation, illusory motion with yaw, illusory motion with sway, and static arrows with sway. Static arrows were used to evaluate the effect of cognitive suggestion on self-motion perception. Each trial had a control condition; the illusory motion controls were altered versions of the experimental image, which removed the illusory motion effect. For the moving visual stimulus, controls were carried out in a dark room. With the arrow visual stimulus, controls were a gray screen. In blocks containing a visual stimulus there was an 8s viewing interval with the inertial stimulus occurring over the final 1s. This allowed measurement of the visual illusion perception using objective methods. When no visual stimulus was present, only the 1s motion stimulus was presented. Eight women and five men (mean age 37) participated. To assess for a shift in self-motion perception, the effect of each visual stimulus on the self-motion stimulus (cm/s) at which subjects were equally likely to report motion in either direction was measured. Significant effects were seen for moving star fields for both translation (p = 0.001) and rotation (pperception was shifted in the direction consistent with the visual stimulus. Arrows had a small effect on self-motion

  2. Rotational dynamics with Tracker

    International Nuclear Information System (INIS)

    Eadkhong, T; Danworaphong, S; Rajsadorn, R; Jannual, P

    2012-01-01

    We propose the use of Tracker, freeware for video analysis, to analyse the moment of inertia (I) of a cylindrical plate. Three experiments are performed to validate the proposed method. The first experiment is dedicated to find the linear coefficient of rotational friction (b) for our system. By omitting the effect of such friction, we derive I for a cylindrical plate rotated around its central axis from the other two experiments based on the relation between torque and angular acceleration of rotational motion and conservation of energy. Movies of the rotating plate and hung masses are recorded. As a result, we have the deviation of I from its theoretical value of 0.4% and 3.3%, respectively. Our setup is completely constructed from locally available inexpensive materials and the experimental results indicate that the system is highly reliable. This work should pave the way for those who prefer to build a similar setup from scratch at relatively low cost compared to commercial units. (paper)

  3. Can planetary nebulae rotate

    International Nuclear Information System (INIS)

    Grinin, V.P.

    1982-01-01

    It is shown that the inclination of spectral lines observed in a number of planetary nebulae when the spectrograph slit is placed along the major axis, which is presently ascribed to nonuniform expansion of the shells, actually may be due to rotation of the nebulae about their minor axes, as Campbell and Moore have suggested in their reports. It is assumed that the rotation of the central star (or, if the core is a binary system, circular motions of gas along quasi-Keplerian orbits) serves as the source of the original rotation of a protoplanetary nebula. The mechanism providing for strengthening of the original rotation in the process of expansion of the shell is the tangential pressure of L/sub α/ radiation due to the anisotropic properties of the medium and radiation field. The dynamic effect produced by them is evidently greatest in the epoch when the optical depth of the nebula in the L/sub c/ continuum becomes on the order of unity in the course of its expansion

  4. Development of an electrically driven molecular motor.

    Science.gov (United States)

    Murphy, Colin J; Sykes, E Charles H

    2014-10-01

    For molecules to be used as components in molecular machinery, methods are required that couple individual molecules to external energy sources in order to selectively excite motion in a given direction. While significant progress has been made in the construction of synthetic molecular motors powered by light and by chemical reactions, there are few experimental examples of electrically driven molecular motors. To this end, we pioneered the use of a new, stable and tunable molecular rotor system based on surface-bound thioethers to comprehensively study many aspects of molecular rotation. As biological molecular motors often operate at interfaces, our synthetic system is especially amenable to microscopic interrogation as compared to solution-based systems. Using scanning tunneling microscopy (STM) and density functional theory, we studied the rotation of surface-bound thioethers, which can be induced either thermally or by electrons from the STM tip in a two-terminal setup. Moreover, the temperature and electron flux can be adjusted to allow each rotational event to be monitored at the molecular scale in real time. This work culminated in the first experimental demonstration of a single-molecule electric motor, where the electrically driven rotation of a butyl methyl sulfide molecule adsorbed on a copper surface could be directionally biased. The direction and rate of the rotation are related to the chirality of both the molecule and the STM tip (which serves as the electrode), illustrating the importance of the symmetry of the metal contacts in atomic-scale electrical devices. Copyright © 2014 The Chemical Society of Japan and Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  5. Autonomous quantum rotator

    DEFF Research Database (Denmark)

    Fogedby, Hans C.; Imparato, Alberto

    2018-01-01

    to a directed rotary motion. At variance with the classical case, the thermal fluctuations in the baths give rise to a non-vanishing average torque contribution; this is a genuine quantum effect akin to the Casimir effect. In the steady state the heat current flowing between the two baths is systematically......, the rotator cannot work either as a heat pump or as a heat engine. We finally use our exact results to extend an ab initio quantum simulation algorithm to the out-of-equilibrium regime. Copyright (C) EPLA, 2018...

  6. Broadband Rotational Spectroscopy

    Science.gov (United States)

    Pate, Brooks

    2014-06-01

    The past decade has seen several major technology advances in electronics operating at microwave frequencies making it possible to develop a new generation of spectrometers for molecular rotational spectroscopy. High-speed digital electronics, both arbitrary waveform generators and digitizers, continue on a Moore's Law-like development cycle that started around 1993 with device bandwidth doubling about every 36 months. These enabling technologies were the key to designing chirped-pulse Fourier transform microwave (CP-FTMW) spectrometers which offer significant sensitivity enhancements for broadband spectrum acquisition in molecular rotational spectroscopy. A special feature of the chirped-pulse spectrometer design is that it is easily implemented at low frequency (below 8 GHz) where Balle-Flygare type spectrometers with Fabry-Perot cavity designs become technologically challenging due to the mirror size requirements. The capabilities of CP-FTMW spectrometers for studies of molecular structure will be illustrated by the collaborative research effort we have been a part of to determine the structures of water clusters - a project which has identified clusters up to the pentadecamer. A second technology trend that impacts molecular rotational spectroscopy is the development of high power, solid state sources in the mm-wave/THz regions. Results from the field of mm-wave chirped-pulse Fourier transform spectroscopy will be described with an emphasis on new problems in chemical dynamics and analytical chemistry that these methods can tackle. The third (and potentially most important) technological trend is the reduction of microwave components to chip level using monolithic microwave integrated circuits (MMIC) - a technology driven by an enormous mass market in communications. Some recent advances in rotational spectrometer designs that incorporate low-cost components will be highlighted. The challenge to the high-resolution spectroscopy community - as posed by Frank De

  7. Interplay between symmetries and residual interactions in rotating nuclei

    International Nuclear Information System (INIS)

    Cwiok, S.; Kvasil, J.; Nazmitdinov, R.G.

    1990-01-01

    Using the space rotation and translation invariance of the nuclear Hamiltonian, the residual interactions for a rotating nucleus are constructed. The connection is found between the Goldstone modes of motion (spurious states) and the symmetries of equations of motion in Random Phase Approximation for states near the yrast line. (author). 18 figs

  8. Relighting Character Motion for Photoreal Simulations

    National Research Council Canada - National Science Library

    Lamond, Bruce; Chabert, Charles-Felix; Einarsson, Per; Jones, Andrew; Ma, Wan-Chun; Hawkins, Tim; Bolas, Mark; Sylwan, Sebastian; Debevec, Paul

    2006-01-01

    .... The known rotation of the treadmill, repeatability of the actor's motion, timing of the lighting pattern and capture rate of the cameras are all carefully synchronized so that the actor is imaged in (approximately...

  9. Differential rotation of viscous neutron matter

    International Nuclear Information System (INIS)

    Nitsch, J.; Pfarr, J.; Heintzmann, H.

    1976-08-01

    The reaction of homogeneous sphere of neutron matter set in rotational motion under the influence of an external torque acting on its surface is investigated. For neutron matter with a typical neutron star density of 10 15 gcm -3 and a temperature varying between 10 6 and 10 9 K originally in uniform rotation, a time dependent differential motion sets in, which lasts a time scale of hours to some decades, resulting finally in co-rotation. During these times the braking index of a magnetic neutron sphere very sensitively depends on time

  10. Effects of auditory information on self-motion perception during simultaneous presentation of visual shearing motion

    Science.gov (United States)

    Tanahashi, Shigehito; Ashihara, Kaoru; Ujike, Hiroyasu

    2015-01-01

    Recent studies have found that self-motion perception induced by simultaneous presentation of visual and auditory motion is facilitated when the directions of visual and auditory motion stimuli are identical. They did not, however, examine possible contributions of auditory motion information for determining direction of self-motion perception. To examine this, a visual stimulus projected on a hemisphere screen and an auditory stimulus presented through headphones were presented separately or simultaneously, depending on experimental conditions. The participant continuously indicated the direction and strength of self-motion during the 130-s experimental trial. When the visual stimulus with a horizontal shearing rotation and the auditory stimulus with a horizontal one-directional rotation were presented simultaneously, the duration and strength of self-motion perceived in the opposite direction of the auditory rotation stimulus were significantly longer and stronger than those perceived in the same direction of the auditory rotation stimulus. However, the auditory stimulus alone could not sufficiently induce self-motion perception, and if it did, its direction was not consistent within each experimental trial. We concluded that auditory motion information can determine perceived direction of self-motion during simultaneous presentation of visual and auditory motion information, at least when visual stimuli moved in opposing directions (around the yaw-axis). We speculate that the contribution of auditory information depends on the plausibility and information balance of visual and auditory information. PMID:26113828

  11. Rotating preventers

    International Nuclear Information System (INIS)

    Tangedahl, M.J.; Stone, C.R.

    1992-01-01

    This paper reports that recent changes in the oil and gas industry and ongoing developments in horizontal and underbalanced drilling necessitated development of a better rotating head. A new device called the rotating blowout preventer (RBOP) was developed by Seal-Tech. It is designed to replace the conventional rotating control head on top of BOP stacks and allows drilling operations to continue even on live (underbalanced) wells. Its low wear characteristics and high working pressure (1,500 psi) allow drilling rig crews to drill safely in slightly underbalanced conditions or handle severe well control problems during the time required to actuate other BOPs in the stack. Drilling with a RBOP allows wellbores to be completely closed in tat the drill floor rather than open as with conventional BOPs

  12. Ultrafast molecular imaging by laser-induced electron diffraction

    International Nuclear Information System (INIS)

    Peters, M.; Nguyen-Dang, T. T.; Cornaggia, C.; Saugout, S.; Charron, E.; Keller, A.; Atabek, O.

    2011-01-01

    We address the feasibility of imaging geometric and orbital structures of a polyatomic molecule on an attosecond time scale using the laser-induced electron diffraction (LIED) technique. We present numerical results for the highest molecular orbitals of the CO 2 molecule excited by a near-infrared few-cycle laser pulse. The molecular geometry (bond lengths) is determined within 3% of accuracy from a diffraction pattern which also reflects the nodal properties of the initial molecular orbital. Robustness of the structure determination is discussed with respect to vibrational and rotational motions with a complete interpretation of the laser-induced mechanisms.

  13. Visual perception of axes of head rotation

    Science.gov (United States)

    Arnoldussen, D. M.; Goossens, J.; van den Berg, A. V.

    2013-01-01

    Registration of ego-motion is important to accurately navigate through space. Movements of the head and eye relative to space are registered through the vestibular system and optical flow, respectively. Here, we address three questions concerning the visual registration of self-rotation. (1) Eye-in-head movements provide a link between the motion signals received by sensors in the moving eye and sensors in the moving head. How are these signals combined into an ego-rotation percept? We combined optic flow of simulated forward and rotational motion of the eye with different levels of eye-in-head rotation for a stationary head. We dissociated simulated gaze rotation and head rotation by different levels of eye-in-head pursuit. We found that perceived rotation matches simulated head- not gaze-rotation. This rejects a model for perceived self-rotation that relies on the rotation of the gaze line. Rather, eye-in-head signals serve to transform the optic flow's rotation information, that specifies rotation of the scene relative to the eye, into a rotation relative to the head. This suggests that transformed visual self-rotation signals may combine with vestibular signals. (2) Do transformed visual self-rotation signals reflect the arrangement of the semi-circular canals (SCC)? Previously, we found sub-regions within MST and V6+ that respond to the speed of the simulated head rotation. Here, we re-analyzed those Blood oxygenated level-dependent (BOLD) signals for the presence of a spatial dissociation related to the axes of visually simulated head rotation, such as have been found in sub-cortical regions of various animals. Contrary, we found a rather uniform BOLD response to simulated rotation along the three SCC axes. (3) We investigated if subject's sensitivity to the direction of the head rotation axis shows SCC axes specifcity. We found that sensitivity to head rotation is rather uniformly distributed, suggesting that in human cortex, visuo-vestibular integration is

  14. Visual perception of axes of head rotation

    Directory of Open Access Journals (Sweden)

    David Mattijs Arnoldussen

    2013-02-01

    Full Text Available Registration of ego-motion is important to accurately navigate through space. Movements of the head and eye relative to space are registered through the vestibular system and optical flow, respectively. Here, we address three questions concerning the visual registration of self-rotation. 1. Eye-in-head movements provide a link between the motion signals received by sensors in the moving eye and sensors in the moving head. How are these signals combined into an ego-rotation percept? We combined optic flow of simulated forward and rotational motion of the eye with different levels of eye-in-head rotation for a stationary head. We dissociated simulated gaze rotation and head rotation by different levels of eye-in-head pursuit.We found that perceived rotation matches simulated head- not gaze-rotation. This rejects a model for perceived self-rotation that relies on the rotation of the gaze line. Rather, eye-in-head signals serve to transform the optic flow’s rotation information, that specifies rotation of the scene relative to the eye, into a rotation relative to the head. This suggests that transformed visual self-rotation signals may combine with vestibular signals.2. Do transformed visual self-rotation signals reflect the arrangement of the semicircular canals (SCC? Previously, we found sub-regions within MST and V6+ that respond to the speed of the simulated head rotation. Here, we re-analyzed those BOLD signals for the presence of a spatial dissociation related to the axes of visually simulated head rotation, such as have been found in sub-cortical regions of various animals. Contrary, we found a rather uniform BOLD response to simulated rotation along the three SCC axes.3. We investigated if subject’s sensitivity to the direction of the head rotation axis shows SCC axes specifcity. We found that sensitivity to head rotation is rather uniformly distributed, suggesting that in human cortex, visuo-vestibular integration is not arranged into

  15. Group-theoretical and topological analysis of localized rotation-vibration states

    International Nuclear Information System (INIS)

    Sadovskii, D.A.; Zhilinskii, B.I.

    1993-01-01

    A general scheme of qualitative analysis is applied to molecular rovibrational problems. The classical-quantum correspondence provides a description of different classes of localized quantum rotation-vibration states associated with localized classical motion. A description of qualitative features, such as localized motion, and of qualitative changes, such as localization phenomena, is based on the concept of the simplest Hamiltonian. It uses only the topological properties of the compact reduced phase space and the action of the symmetry group on this space. The qualitative changes of the simplest Hamiltonian are analyzed as bifurcations caused by rotational or vibrational excitation. The relation between the stationary points of the classical Hamiltonian function on the reduced phase space and the principal periodic trajectories in the coordinate space is analyzed for vibrational Hamiltonians. In particular, the relation between the nonlinear normal modes, proposed by Montaldi, Roberts, and Stewart [Philos. Trans. R. Soc. London, Ser. A 325, 237 (1988)], and normal- and local-mode models widely used in molecular physics is discussed. Along with a general consideration of localized rotational and vibrational states a more detailed analysis of the vibrational dynamics of an X 3 molecule with the D 3h symmetry, such as the H 3 + molecular ion, is given

  16. 16O+16O molecular nature of the superdeformed band of 32S and the evolution of the molecular structure

    International Nuclear Information System (INIS)

    Kimura, Masaaki; Horiuchi, Hisashi

    2004-01-01

    The relation between the superdeformed band of 32 S and 16 O+ 16 O molecular bands is studied by the deformed-basis antisymmetrized molecular dynamics with the Gogny D1S force. It is found that the obtained superdeformed band members of S have a considerable amount of the 16 O+ 16 O component. Above the superdeformed band, we have obtained two excited rotational bands which have more prominent character of the 16 O+ 16 O molecular band. These three rotational bands are regarded as a series of 16 O+ 16 O molecular bands which were predicted by using the unique 16 O- 16 O optical potential. As the excitation energy and principal quantum number of the relative motion increase, the 16 O+ 16 O cluster structure becomes more prominent but at the same time, the band members are fragmented into several states

  17. Helicopter flight simulation motion platform requirements

    Science.gov (United States)

    Schroeder, Jeffery Allyn

    Flight simulators attempt to reproduce in-flight pilot-vehicle behavior on the ground. This reproduction is challenging for helicopter simulators, as the pilot is often inextricably dependent on external cues for pilot-vehicle stabilization. One important simulator cue is platform motion; however, its required fidelity is unknown. To determine the required motion fidelity, several unique experiments were performed. A large displacement motion platform was used that allowed pilots to fly tasks with matched motion and visual cues. Then, the platform motion was modified to give cues varying from full motion to no motion. Several key results were found. First, lateral and vertical translational platform cues had significant effects on fidelity. Their presence improved performance and reduced pilot workload. Second, yaw and roll rotational platform cues were not as important as the translational platform cues. In particular, the yaw rotational motion platform cue did not appear at all useful in improving performance or reducing workload. Third, when the lateral translational platform cue was combined with visual yaw rotational cues, pilots believed the platform was rotating when it was not. Thus, simulator systems can be made more efficient by proper combination of platform and visual cues. Fourth, motion fidelity specifications were revised that now provide simulator users with a better prediction of motion fidelity based upon the frequency responses of their motion control laws. Fifth, vertical platform motion affected pilot estimates of steady-state altitude during altitude repositionings. This refutes the view that pilots estimate altitude and altitude rate in simulation solely from visual cues. Finally, the combined results led to a general method for configuring helicopter motion systems and for developing simulator tasks that more likely represent actual flight. The overall results can serve as a guide to future simulator designers and to today's operators.

  18. Angular momentum projection of tilted axis rotating states

    Energy Technology Data Exchange (ETDEWEB)

    Oi, M; Onishi, N; Tajima, N [Tokyo Univ. (Japan); Horibata, T

    1998-03-01

    We applied an exact angular momentum projection to three dimensional cranked HFB (3d-CHFB) states. Tilted axis rotating states (TAR) and principal axis rotating states (PAR) are compared. It is shown that TAR is more adequate than PAR for description of the back bending phenomena driven by tilted rotation or wobbling motion. (author)

  19. Degenerative full thickness rotator cuff tears : Towards optimal management

    NARCIS (Netherlands)

    Lambers Heerspink, Frederik

    2016-01-01

    The shoulder is one of the most complex joints in the body. Besides a wide range of motion it also has to be stable. The rotator cuff is a major stabiliser of the glenohumoral joint. With increasing age rotator cuff tears are common. Successful treatment is described following surgical (rotator cuff

  20. Systematic studies of molecular vibrational anharmonicity and vibration-rotation interaction by self-consistent-field higher derivative methods: Applications to asymmetric and symmetric top and linear polyatomic molecules

    Energy Technology Data Exchange (ETDEWEB)

    Clabo, D.A. Jr.

    1987-04-01

    Inclusion of the anharmonicity normal mode vibrations (i.e., the third and fourth (and higher) derivatives of a molecular Born-Oppenheimer potential energy surface) is necessary in order to theoretically reproduce experimental fundamental vibrational frequencies of a molecule. Although ab initio determinations of harmonic vibrational frequencies may give errors of only a few percent by the inclusion of electron correlation within a large basis set for small molecules, in general, molecular fundamental vibrational frequencies are more often available from high resolution vibration-rotation spectra. Recently developed analytic third derivatives methods for self-consistent-field (SCF) wavefunctions have made it possible to examine with previously unavailable accuracy and computational efficiency the anharmonic force fields of small molecules.

  1. Systematic studies of molecular vibrational anharmonicity and vibration-rotation interaction by self-consistent-field higher derivative methods: Applications to asymmetric and symmetric top and linear polyatomic molecules

    International Nuclear Information System (INIS)

    Clabo, D.A. Jr.

    1987-04-01

    Inclusion of the anharmonicity normal mode vibrations [i.e., the third and fourth (and higher) derivatives of a molecular Born-Oppenheimer potential energy surface] is necessary in order to theoretically reproduce experimental fundamental vibrational frequencies of a molecule. Although ab initio determinations of harmonic vibrational frequencies may give errors of only a few percent by the inclusion of electron correlation within a large basis set for small molecules, in general, molecular fundamental vibrational frequencies are more often available from high resolution vibration-rotation spectra. Recently developed analytic third derivatives methods for self-consistent-field (SCF) wavefunctions have made it possible to examine with previously unavailable accuracy and computational efficiency the anharmonic force fields of small molecules

  2. Relativistic motion of spinning particles in a gravitational field

    International Nuclear Information System (INIS)

    Chicone, C.; Mashhoon, B.; Punsly, B.

    2005-01-01

    The relative motion of a classical relativistic spinning test particle is studied with respect to a nearby free test particle in the gravitational field of a rotating source. The effects of the spin-curvature coupling force are elucidated and the implications of the results for the motion of rotating plasma clumps in astrophysical jets are discussed

  3. Forced vibrations of rotating circular cylindrical shells

    International Nuclear Information System (INIS)

    Igawa, Hirotaka; Maruyama, Yoshiyuki; Endo, Mitsuru

    1995-01-01

    Forced vibrations of rotating circular cylindrical shells are investigated. Basic equations, including the effect of initial stress due to rotation, are formulated by the finite-element method. The characteristic relations for finite elements are derived from the energy principle by considering the finite strain. The equations of motion can be separated into quasi-static and dynamic ones, i.e., the equations in the steady rotating state and those in the vibration state. Radial concentrated impulses are considered as the external dynamic force. The transient responses of circular cylindrical shells are numerically calculated under various boundary conditions and rotating speeds. (author)

  4. Determination of Structures and Energetics of Small- and Medium-Sized One-Carbon-Bridged Twisted Amides using ab Initio Molecular Orbital Methods: Implications for Amidic Resonance along the C-N Rotational Pathway.

    Science.gov (United States)

    Szostak, Roman; Aubé, Jeffrey; Szostak, Michal

    2015-08-21

    Twisted amides containing nitrogen at the bridgehead position are attractive practical prototypes for the investigation of the electronic and structural properties of nonplanar amide linkages. Changes that occur during rotation around the N-C(O) axis in one-carbon-bridged twisted amides have been studied using ab initio molecular orbital methods. Calculations at the MP2/6-311++G(d,p) level performed on a set of one-carbon-bridged lactams, including 20 distinct scaffolds ranging from [2.2.1] to [6.3.1] ring systems, with the C═O bond on the shortest bridge indicate significant variations in structures, resonance energies, proton affinities, core ionization energies, frontier molecular orbitals, atomic charges, and infrared frequencies that reflect structural changes corresponding to the extent of resonance stabilization during rotation along the N-C(O) axis. The results are discussed in the context of resonance theory and activation of amides toward N-protonation (N-activation) by distortion. This study demonstrates that one-carbon-bridged lactams-a class of readily available, hydrolytically robust twisted amides-are ideally suited to span the whole spectrum of the amide bond distortion energy surface. Notably, this study provides a blueprint for the rational design and application of nonplanar amides in organic synthesis. The presented findings strongly support the classical amide bond resonance model in predicting the properties of nonplanar amides.

  5. Exploring the dynamics about the glass transition by muon spin relaxation and muon spin rotation

    International Nuclear Information System (INIS)

    Bermejo, F J; Bustinduy, I; Cox, S F J; Lord, J S; Cabrillo, C; Gonzalez, M A

    2006-01-01

    The capability of muon spin rotation and muon spin relaxation to explore dynamics in the vicinity of the glass transition is illustrated by results pertaining to three materials exhibiting two different glass-forming abilities. Measurements under transverse magnetic fields enable us to monitor the dynamics of muonium-labelled closed-shell molecules within the microsecond range. The results display the onset of stochastic molecular motions taking place upon crossing from below the glass-transition temperature. In turn, the molecular dynamics of radicals formed by addition of atomic muonium to unsaturated organic molecules can also be explored up to far shorter times by means of relaxation measurements under longitudinal fields. The technique is then shown to be capable of singling out stochastic reorientational motions from others, which usually are strongly coupled to them and usually dominate the material response when measured using higher-frequency probes such as neutron and light scattering

  6. The rotation of Titan and Ganymede

    Science.gov (United States)

    Van Hoolst, Tim; Coyette, Alexis; Baland, Rose-Marie; Trinh, Antony

    2016-10-01

    The rotation rates of Titan and Ganymede, the largest satellites of Saturn and Jupiter, are on average equal to their orbital mean motion. Here we discuss small deviations from the average rotation for both satellites and evaluate the polar motion of Titan induced by its surface fluid layers. We examine different causes at various time scales and assess possible consequences and the potential of using librations and polar motion as probes of the interior structure of the satellites.The rotation rate of Titan and Ganymede cannot be constant on the orbital time scale as a result of the gravitational torque of the central planet acting on the satellites. Titan is moreover expected to show significant polar motion and additional variations in the rotation rate due to angular momentum exchange with the atmosphere, mainly at seasonal periods. Observational evidence for deviations from the synchronous state has been reported several times for Titan but is unfortunately inconclusive. The measurements of the rotation variations are based on determinations of the shift in position of Cassini radar images taken during different flybys. The ESA JUICE (JUpiter ICy moons Explorer) mission will measure the rotation variations of Ganymede during its orbital phase around the satellite starting in 2032.We report on different theoretical aspects of the librations and polar motion. We consider the influence of the rheology of the ice shell and take into account Cassini measurements of the external gravitational field and of the topography of Titan and similar Galileo data about Ganymede. We also evaluate the librations and polar motion induced by Titan's hydrocarbon seas and use the most recent results of Titan's atmosphere dynamics. We finally evaluate the potential of rotation variations to constrain the satellite's interior structure, in particular its ice shell and ocean.

  7. Rotational spectrum of tryptophan

    Energy Technology Data Exchange (ETDEWEB)

    Sanz, M. Eugenia, E-mail: maria.sanz@kcl.ac.uk; Cabezas, Carlos, E-mail: ccabezas@qf.uva.es; Mata, Santiago, E-mail: santiago.mata@uva.es; Alonso, Josè L., E-mail: jlalonso@qf.uva.es [Grupo de Espectroscopia Molecular (GEM), Edificio Quifima, Laboratorios de Espectroscopia y Bioespectroscopia, Unidad Asociada CSIC, Parque Científico Uva, Universidad de Valladolid, 47011 Valladolid (Spain)

    2014-05-28

    The rotational spectrum of the natural amino acid tryptophan has been observed for the first time using a combination of laser ablation, molecular beams, and Fourier transform microwave spectroscopy. Independent analysis of the rotational spectra of individual conformers has conducted to a definitive identification of two different conformers of tryptophan, with one of the observed conformers never reported before. The analysis of the {sup 14}N nuclear quadrupole coupling constants is of particular significance since it allows discrimination between structures, thus providing structural information on the orientation of the amino group. Both observed conformers are stabilized by an O–H···N hydrogen bond in the side chain and a N–H···π interaction forming a chain that reinforce the strength of hydrogen bonds through cooperative effects.

  8. Self-referenced coherent diffraction x-ray movie of Ångstrom- and femtosecond-scale atomic motion

    International Nuclear Information System (INIS)

    Glownia, J. M.; Natan, A.; Cryan, J. P.; Hartsock, R.; Kozina, M.

    2016-01-01

    Time-resolved femtosecond x-ray diffraction patterns from laser-excited molecular iodine are used to create a movie of intramolecular motion with a temporal and spatial resolution of 30 fs and 0.3 Å. This high fidelity is due to interference between the nonstationary excitation and the stationary initial charge distribution. The initial state is used as the local oscillator for heterodyne amplification of the excited charge distribution to retrieve real-space movies of atomic motion on ångstrom and femtosecond scales. This x-ray interference has not been employed to image internal motion in molecules before. In conclusion, coherent vibrational motion and dispersion, dissociation, and rotational dephasing are all clearly visible in the data, thereby demonstrating the stunning sensitivity of heterodyne methods.

  9. Classical theory of rotational rainbow scattering from uncorrugated surfaces

    International Nuclear Information System (INIS)

    Khodorkovsky, Yuri; Averbukh, Ilya Sh; Pollak, Eli

    2010-01-01

    A classical perturbation theory is developed to study rotational rainbow scattering of molecules from uncorrugated frozen surfaces. Considering the interaction of the rigid rotor with the translational motion towards the surface to be weak allows for a perturbative treatment, in which the known zeroth order motion is that of a freely rotating molecule hitting a surface. Using perturbation theory leads to explicit expressions for the angular momentum deflection function with respect to the initial orientational angle of the rotor that are valid for any magnitude of the initial angular momentum. The rotational rainbows appear as peaks both in the final angular momentum and rotational energy distributions, as well as peaks in the angular distribution, although the surface is assumed to be uncorrugated. The derived analytic expressions are compared with numerical simulation data. Even when the rotational motion is significantly coupled to the translational motion, the predictions of the perturbative treatment remain qualitatively correct.

  10. Influence of Visual Motion, Suggestion, and Illusory Motion on Self-Motion Perception in the Horizontal Plane.

    Directory of Open Access Journals (Sweden)

    Steven David Rosenblatt

    Full Text Available A moving visual field can induce the feeling of self-motion or vection. Illusory motion from static repeated asymmetric patterns creates a compelling visual motion stimulus, but it is unclear if such illusory motion can induce a feeling of self-motion or alter self-motion perception. In these experiments, human subjects reported the perceived direction of self-motion for sway translation and yaw rotation at the end of a period of viewing set visual stimuli coordinated with varying inertial stimuli. This tested the hypothesis that illusory visual motion would influence self-motion perception in the horizontal plane. Trials were arranged into 5 blocks based on stimulus type: moving star field with yaw rotation, moving star field with sway translation, illusory motion with yaw, illusory motion with sway, and static arrows with sway. Static arrows were used to evaluate the effect of cognitive suggestion on self-motion perception. Each trial had a control condition; the illusory motion controls were altered versions of the experimental image, which removed the illusory motion effect. For the moving visual stimulus, controls were carried out in a dark room. With the arrow visual stimulus, controls were a gray screen. In blocks containing a visual stimulus there was an 8s viewing interval with the inertial stimulus occurring over the final 1s. This allowed measurement of the visual illusion perception using objective methods. When no visual stimulus was present, only the 1s motion stimulus was presented. Eight women and five men (mean age 37 participated. To assess for a shift in self-motion perception, the effect of each visual stimulus on the self-motion stimulus (cm/s at which subjects were equally likely to report motion in either direction was measured. Significant effects were seen for moving star fields for both translation (p = 0.001 and rotation (p0.1 for both. Thus, although a true moving visual field can induce self-motion, results of this

  11. Autorotation motions of a turbine coursed by the Magnus effect

    Science.gov (United States)

    Ishkhanyan, M. V.; Klimina, L. A.; Privalova, O. G.

    2018-05-01

    The motion of the turbine in the flow is studied. Each blade of the main turbine is represented by a Savonius rotor. Self-induced rotation of Savonius rotors produces the Magnus force that courses the rotation of the main turbine. Existence and stability of the self-induced rotation are discussed. Parametrical analysis is carried out.

  12. Effect of chaotic movements of nanoparticles for nanofluid heat transfer augmentation by molecular dynamics simulation

    International Nuclear Information System (INIS)

    Cui, Wenzheng; Shen, Zhaojie; Yang, Jianguo; Wu, Shaohua

    2015-01-01

    Through Molecular Dynamics simulation, the chaotic movements of nanoparticles in base fluid are investigated. Based on the simulated results of translational and rotational velocities of nanoparticles, the effect of nanoparticle movements for heat transfer in nanofluids is discussed. Furthermore, the influence of nanoparticle movements for the base fluid is studied. The fluid near a nanoparticle is divided into three levels: (1) absorption layer, (2) rotating fluid, and (3) spherical existential space, or called rotating fluid element. And the microscopic structure of nanofluid which is composed of countless rotating fluid elements is proposed. - Highlights: • The orders of magnitude of translational and rotational motions for nanoparticles are given. • The microscopic structure around a nanoparticle is proposed. • Mechanisms of heat transfer enhancement in nanofluids are discussed

  13. Molecular dynamics simulation of square graphene-nanoflake oscillator on graphene nanoribbon.

    Science.gov (United States)

    Kang, Jeong Won; Lee, Kang Whan

    2014-12-01

    Graphene nanoflakes (GNFs) have been of interest for a building block in order to develop electromechanical devices on a nanometer scale. Here, we present the oscillation motions of a square GNF oscillator on graphene nanoribbon (GNR) in the retracting-motions by performing classical molecular dynamics simulations. The simulation results showed that the GNF oscillators can be considered as a building block for nanoelectromechanical systems such as carbon-nanotube (CNT) oscillators. The oscillation dynamics of the GNF oscillator were similar to those of the CNT oscillators. When the square GNF had an initial velocity as impulse dynamics, its oscillation motions on the GNR were achieved from its self-retracting van der Waals force. For low initial velocity, its translational motions were dominant in its motions rather than its rotational motions. The kinetic energy damping ratio rapidly decreased as initial velocity increased and the kinetic energy for the translational motion of the GNF oscillator rapidly transferred into that for its rotational motion. The oscillation frequency of the GNF oscillator was dependent on its initial velocity.

  14. Transport, dissociation and rotation of small self-interstitial atom clusters in tungsten

    International Nuclear Information System (INIS)

    Zhou, W.H.; Zhang, C.G.; Li, Y.G.; Zeng, Z.

    2014-01-01

    Numerical calculations have been performed to study the thermal motion of self-interstitial atom (SIA) clusters in tungsten (W). Molecular dynamics simulations show that SIA clusters exhibit a fast one-dimensional (1D) motion along the close packed 〈1 1 1〉 direction accompanied by a significant mass transport in this direction. A low frequency vibration mode is identified and considered to assist the motion of SIAs. The migration energy of SIA clusters are weakly dependent on their size in the average value of 0.019 eV, which is due to the strong interaction between SIAs revealed by calculating the potential energy curve of artificially moving the SIAs along 〈1 1 1〉 direction as well as nudged elastic band (NEB) method. The rotation process of SIA cluster is studied by activation–relaxation technique and the results show that SIA cluster presents complex rotation process. Our results on the motion SIA cluster may provide updated understanding on the performance decay of materials related to SIA defects

  15. Current status of rotational atherectomy.

    Science.gov (United States)

    Tomey, Matthew I; Kini, Annapoorna S; Sharma, Samin K

    2014-04-01

    Rotational atherectomy facilitates percutaneous coronary intervention for complex de novo lesions with severe calcification. A strategy of routine rotational atherectomy has not, however, conferred reduction in restenosis or major adverse cardiac events. As it is technically demanding, rotational atherectomy is also uncommon. At this 25-year anniversary since the introduction of rotational atherectomy, we sought to review the current state-of-the-art in rotational atherectomy technique, safety, and efficacy data in the modern era of drug-eluting stents, strategies to prevent and manage complications, including slow-flow/no-reflow and burr entrapment, and appropriate use in the context of the broader evolution in the management of stable ischemic heart disease. Fundamental elements of optimal technique include use of a single burr with burr-to-artery ratio of 0.5 to 0.6-rotational speed of 140,000 to 150,000 rpm, gradual burr advancement using a pecking motion, short ablation runs of 15 to 20 s, and avoidance of decelerations >5,000 rpm. Combined with meticulous technique, optimal antiplatelet therapy, vasodilators, flush solution, and provisional use of atropine, temporary pacing, vasopressors, and mechanical support may prevent slow-flow/no-reflow, which in contemporary series is reported in 0.0% to 2.6% of cases. On the basis of the results of recent large clinical trials, a subset of patients with complex coronary artery disease previously assigned to rotational atherectomy may be directed instead to medical therapy alone or bypass surgery. For patients with de novo severely calcified lesions for which rotational atherectomy remains appropriate, referral centers of excellence are required. Copyright © 2014 American College of Cardiology Foundation. Published by Elsevier Inc. All rights reserved.

  16. Determination of 13C CSA Tensors: Extension of the Model-independent Approach to an RNA Kissing Complex Undergoing Anisotropic Rotational Diffusion in Solution

    International Nuclear Information System (INIS)

    Ravindranathan, Sapna; Kim, Chul-Hyun; Bodenhausen, Geoffrey

    2005-01-01

    Chemical shift anisotropy (CSA) tensor parameters have been determined for the protonated carbons of the purine bases in an RNA kissing complex in solution by extending the model-independent approach [Fushman, D., Cowburn, D. (1998) J. Am. Chem. Soc. 120, 7109-7110]. A strategy for determining CSA tensor parameters of heteronuclei in isolated X-H two-spin systems (X = 13 C or 15 N) in molecules undergoing anisotropic rotational diffusion is presented. The original method relies on the fact that the ratio κ 2 =R 2 auto /R 2 cross of the transverse auto- and cross-correlated relaxation rates involving the X CSA and the X-H dipolar interaction is independent of parameters related to molecular motion, provided rotational diffusion is isotropic. However, if the overall motion is anisotropic κ 2 depends on the anisotropy D parallel /D -perpendicular of rotational diffusion. In this paper, the field dependence of both κ 2 and its longitudinal counterpart κ 1 =R 1 auto /R 1 cross are determined. For anisotropic rotational diffusion, our calculations show that the average κ av = 1/2 (κ 1 +κ 2 ), of the ratios is largely independent of the anisotropy parameter D parallel /D -perpendicular . The field dependence of the average ratio κ av may thus be utilized to determine CSA tensor parameters by a generalized model-independent approach in the case of molecules with an overall motion described by an axially symmetric rotational diffusion tensor

  17. Electropumping of water with rotating electric fields

    DEFF Research Database (Denmark)

    Hansen, Jesper Schmidt; De Luca, Sergio; Todd, Billy

    2013-01-01

    exploiting the coupling of spin angular momentum to linear streaming momentum. A spatially uniform rotating electric field is applied to water molecules, which couples to their permanent electric dipole moments. The resulting molecular rotational momentum is converted into linear streaming momentum...

  18. Hydrodynamics of rotating superfluids

    International Nuclear Information System (INIS)

    Chandler, E.A.

    1981-01-01

    In this thesis, a coarse grained hydrodynamics is developed from the exact description of Tkachenko. To account for the dynamics of the vortex lattice, the macroscopic vortex displacement field is treated as an independent degree of freedom. The conserved energy is written in terms of the coarse-grained normal fluid, superfluid, and vortex velocities and includes an elastic energy associated with deformations of the vortex lattice. Equations of motion consistent with the conservation of energy, entropy and vorticity and containing mutual friction terms arising from microscopic interactions between normal fluid excitations and the vortex lines are derived. When the vortex velocity is eliminated from the damping terms, this system of equations becomes essentially that of BK with added elastic terms in the momentum stress tensor and energy current. The dispersion relation and damping of the first and second sound modes and the two transverse modes sustained by the system are investigated. It is shown that mutual friction mixes the transverse modes of the normal and superfluid components and damps the transverse mode associated with the relative velocity of these components, making this wave evanescent in the plane perpendicular to the rotation axis. The wave associated with transverse motion of the total mass current is a generalized Tkachenko mode, whose dispersion relation reduces to that derived by Tkachenko wave when the wavevector lies in this plane

  19. Rotating quantum Gaussian packets

    International Nuclear Information System (INIS)

    Dodonov, V V

    2015-01-01

    We study two-dimensional quantum Gaussian packets with a fixed value of mean angular momentum. This value is the sum of two independent parts: the ‘external’ momentum related to the motion of the packet center and the ‘internal’ momentum due to quantum fluctuations. The packets minimizing the mean energy of an isotropic oscillator with the fixed mean angular momentum are found. They exist for ‘co-rotating’ external and internal motions, and they have nonzero correlation coefficients between coordinates and momenta, together with some (moderate) amount of quadrature squeezing. Variances of angular momentum and energy are calculated, too. Differences in the behavior of ‘co-rotating’ and ‘anti-rotating’ packets are shown. The time evolution of rotating Gaussian packets is analyzed, including the cases of a charge in a homogeneous magnetic field and a free particle. In the latter case, the effect of initial shrinking of packets with big enough coordinate-momentum correlation coefficients (followed by the well known expansion) is discovered. This happens due to a competition of ‘focusing’ and ‘de-focusing’ in the orthogonal directions. (paper)

  20. Cervical spine motion: radiographic study

    International Nuclear Information System (INIS)

    Morgan, J.P.; Miyabayashi, T.; Choy, S.

    1986-01-01

    Knowledge of the acceptable range of motion of the cervical spine of the dog is used in the radiographic diagnosis of both developmental and degenerative diseases. A series of radiographs of mature Beagle dogs was used to identify motion within sagittal and transverse planes. Positioning of the dog's head and neck was standardized, using a restraining board, and mimicked those thought to be of value in diagnostic radiology. The range of motion was greatest between C2 and C5. Reports of severe disk degeneration in the cervical spine of the Beagle describe the most severely involved disks to be C4 through C7. Thus, a high range of motion between vertebral segments does not seem to be the cause for the severe degenerative disk disease. Dorsoventral slippage between vertebral segments was seen, but was not accurately measured. Wedging of disks was clearly identified. At the atlantoaxio-occipital region, there was a high degree of motion within the sagittal plane at the atlantoaxial and atlanto-occipital joints; the measurement can be a guideline in the radiographic diagnosis of instability due to developmental anomalies in this region. Lateral motion within the transverse plane was detected at the 2 joints; however, motion was minimal, and the measurements seemed to be less accurate because of rotation of the cervical spine. Height of the vertebral canal was consistently noted to be greater at the caudal orifice, giving some warning to the possibility of overdiagnosis in suspected instances of cervical spondylopathy

  1. Tokamak rotation and charge exchange

    International Nuclear Information System (INIS)

    Hazeltine, R.D.; Rowan, W.L.; Solano, E.R.; Valanju, P.M.

    1991-01-01

    In the absence of momentum input, tokamak toroidal rotation rates are typically small - no larger in particular than poloidal rotation - even when the radial electric field is strong, as near the plasma edge. This circumstance, contradicting conventional neoclassical theory, is commonly attributed to the rotation damping effect of charge exchange, although a detailed comparison between charge-exchange damping theory and experiment is apparently unavailable. Such a comparison is attempted here in the context of recent TEXT experiments, which compare rotation rates, both poloidal and toroidal, in helium and hydrogen discharges. The helium discharges provide useful data because they are nearly free of ion-neutral charge exchange; they have been found to rotate toroidally in reasonable agreement with neoclassical predictions. The hydrogen experiments show much smaller toroidal motion as usual. The theoretical calculation uses the full charge-exchange operator and assumes plateau collisionality, roughly consistent with the experimental conditions. The authors calculate the ion flow as a function of v cx /v c , where v cx is the charge exchange rate and v c the Coulomb collision frequency. The results are in reasonable accord with the observations. 1 ref

  2. [Clinical observation on improvement of motion range of cervical spine of patients with cervical spondylotic radiculopathy treated with rotation-traction manipulation and neck pain particles and cervical neck pain rehabilitation exercises].

    Science.gov (United States)

    Zhen, Peng-Chao; Zhu, Li-Guo; Gao, Jing-Hua; Yu, Jie; Feng, Min-Shan; Wei, Xu; Wang, Shang-Quan

    2010-10-01

    To observe the effects of two different therapies on patients whose cervical function were restricted due to cervical spondylotic radiculopathy. Form April 2008 to October 2009, 71 cases with cervical spondylotic radiculopathy were divided into group A (36 cases) and group B (35 cases). Among them, 22 cases were male and 49 cases were female, ranging in age form 45 to 65 years with an average of 52.27 years, course of disease was from 3 days to 5 years. The patients in group A were treated with rotation-traction manipulation, neck pain particles and cervical rehabilitation exercises; and the patients in group B were treated with cervical traction, Diclofenac sodium sustained release tablets and wearing neck collar. Theapeutic time was two weeks. The cervical anteflexion, extension, left and right lateral bending, left and right rotative activity were measured by helmet-style activities instrument before and after treatment (at the 1, 3, 5, 7, 9, 11, 13 days and 1 month after treatment respectively). There were no difference between two groups in cervical activity in all directions before treatment (P > 0.05). Compared with the beginning, cervical anteflexion and extension showed significant difference at the 5th day after treatment in group A (P cervical anteflexion showed significant difference at the 13th day after treatment (P 0.05); cervical extension showed significant difference at the 7th day after treatment compared with the beginning (P cervical anteflexion, left and right lateral bending, left and right rotative activity showed significant difference at the 1 month after treatment (P pain particles and cervical rehabilitation exercises in treating cervicalspondylotic radiculopathy have quick effect to improve the activities of cervical anteflexion, extension, left lateral bending, and have durable effect to improve the activities of cervical spine in all directions.

  3. Rotating saddle trap as Foucault's pendulum

    Science.gov (United States)

    Kirillov, Oleg N.; Levi, Mark

    2016-01-01

    One of the many surprising results found in the mechanics of rotating systems is the stabilization of a particle in a rapidly rotating planar saddle potential. Besides the counterintuitive stabilization, an unexpected precessional motion is observed. In this note, we show that this precession is due to a Coriolis-like force caused by the rotation of the potential. To our knowledge, this is the first example where such a force arises in an inertial reference frame. We also propose a simple mechanical demonstration of this effect.

  4. Dynamical stability of the one-dimensional rigid Brownian rotator: the role of the rotator’s spatial size and shape

    Science.gov (United States)

    Jeknić-Dugić, Jasmina; Petrović, Igor; Arsenijević, Momir; Dugić, Miroljub

    2018-05-01

    We investigate dynamical stability of a single propeller-like shaped molecular cogwheel modelled as the fixed-axis rigid rotator. In the realistic situations, rotation of the finite-size cogwheel is subject to the environmentally-induced Brownian-motion effect that we describe by utilizing the quantum Caldeira-Leggett master equation. Assuming the initially narrow (classical-like) standard deviations for the angle and the angular momentum of the rotator, we investigate the dynamics of the first and second moments depending on the size, i.e. on the number of blades of both the free rotator as well as of the rotator in the external harmonic field. The larger the standard deviations, the less stable (i.e. less predictable) rotation. We detect the absence of the simple and straightforward rules for utilizing the rotator’s stability. Instead, a number of the size-related criteria appear whose combinations may provide the optimal rules for the rotator dynamical stability and possibly control. In the realistic situations, the quantum-mechanical corrections, albeit individually small, may effectively prove non-negligible, and also revealing subtlety of the transition from the quantum to the classical dynamics of the rotator. As to the latter, we detect a strong size-dependence of the transition to the classical dynamics beyond the quantum decoherence process.

  5. Molecular machines in living cells. Seibutsu no bunshi kikai to sono system

    Energy Technology Data Exchange (ETDEWEB)

    Osawa, F. (Aichi Inst. of Tech., Nagoya (Japan))

    1992-12-20

    At first, flagellar motors of bacteria are reviewed as a typical example of molecular machines in living cells. A rotational motor is embedded in the cell membrane at the root of the flagellum. The driving power of the rotation is the flow of hydrogen ion from the inside to the outside of the cell. In a normal state of a bacterium, potential difference of about 0.2 V is produced by the ion pump existing in the cell membrane. A molecular motor of sliding motion of muscle attracts the attention on the relation of the input and output of the molecular motor. The mechanism of the smooth motion without fluctuation in the fluctuated environment and the fluctuated input is unknown. Next, the motion of Paramecium is discussed as an example of a system composed of a number of molecular machines. Paramecium moves to a place of a suitable temperature when placed in a water tank with temperature gradient, however, it does not stop the motion at the place of the suitable temperature and increases a probability to change the direction when leaving, that is it takes a method of indirect probabilistic control. 12 refs., 8 figs.

  6. Ambiguity in Tactile Apparent Motion Perception.

    Directory of Open Access Journals (Sweden)

    Emanuela Liaci

    Full Text Available In von Schiller's Stroboscopic Alternative Motion (SAM stimulus two visually presented diagonal dot pairs, located on the corners of an imaginary rectangle, alternate with each other and induce either horizontal, vertical or, rarely, rotational motion percepts. SAM motion perception can be described by a psychometric function of the dot aspect ratio ("AR", i.e. the relation between vertical and horizontal dot distances. Further, with equal horizontal and vertical dot distances (AR = 1 perception is biased towards vertical motion. In a series of five experiments, we presented tactile SAM versions and studied the role of AR and of different reference frames for the perception of tactile apparent motion.We presented tactile SAM stimuli and varied the ARs, while participants reported the perceived motion directions. Pairs of vibration stimulators were attached to the participants' forearms and stimulator distances were varied within and between forearms. We compared straight and rotated forearm conditions with each other in order to disentangle the roles of exogenous and endogenous reference frames.Increasing the tactile SAM's AR biased perception towards vertical motion, but the effect was weak compared to the visual modality. We found no horizontal disambiguation, even for very small tactile ARs. A forearm rotation by 90° kept the vertical bias, even though it was now coupled with small ARs. A 45° rotation condition with crossed forearms, however, evoked a strong horizontal motion bias.Existing approaches to explain the visual SAM bias fail to explain the current tactile results. Particularly puzzling is the strong horizontal bias in the crossed-forearm conditions. In the case of tactile apparent motion, there seem to be no fixed priority rule for perceptual disambiguation. Rather the weighting of available evidence seems to depend on the degree of stimulus ambiguity, the current situation and on the perceptual strategy of the individual

  7. Note: Attenuation motion of acoustically levitated spherical rotor

    Science.gov (United States)

    Lü, P.; Hong, Z. Y.; Yin, J. F.; Yan, N.; Zhai, W.; Wang, H. P.

    2016-11-01

    Here we observe the attenuation motion of spherical rotors levitated by near-field acoustic radiation force and analyze the factors that affect the duration time of free rotation. It is found that the rotating speed of freely rotating rotor decreases exponentially with respect to time. The time constant of exponential attenuation motion depends mainly on the levitation height, the mass of rotor, and the depth of concave ultrasound emitter. Large levitation height, large mass of rotor, and small depth of concave emitter are beneficial to increase the time constant and hence extend the duration time of free rotation.

  8. A circumstellar molecular gas structure associated with the massive young star Cepheus A-HW 2

    Science.gov (United States)

    Torrelles, Jose M.; Rodriguez, Luis F.; Canto, Jorge; Ho, Paul T. P.

    1993-01-01

    We report the detection via VLA-D observations of ammonia of a circumstellar high-density molecular gas structure toward the massive young star related to the object Cepheus A-HW 2, a firm candidate for the powering source of the high-velocity molecular outflow in the region. We suggest that the circumstellar molecular gas structure could be related to the circumstellar disk previously suggested from infrared, H2O, and OH maser observations. We consider as a plausible scenario that the double radio continuum source of HW 2 could represent the ionized inner part of the circumstellar disk, in the same way as proposed to explain the double radio source in L1551. The observed motions in the circumstellar molecular gas can be produced by bound motions (e.g., infall or rotation) around a central mass of about 10-20 solar masses (B0.5 V star or earlier).

  9. Rotator cuff exercises

    Science.gov (United States)

    ... 25560729 . Read More Frozen shoulder Rotator cuff problems Rotator cuff repair Shoulder arthroscopy Shoulder CT scan Shoulder MRI scan Shoulder pain Patient Instructions Rotator cuff - self-care Shoulder surgery - discharge Using your ...

  10. Contextual effects on motion perception and smooth pursuit eye movements.

    Science.gov (United States)

    Spering, Miriam; Gegenfurtner, Karl R

    2008-08-15

    Smooth pursuit eye movements are continuous, slow rotations of the eyes that allow us to follow the motion of a visual object of interest. These movements are closely related to sensory inputs from the visual motion processing system. To track a moving object in the natural environment, its motion first has to be segregated from the motion signals provided by surrounding stimuli. Here, we review experiments on the effect of the visual context on motion processing with a focus on the relationship between motion perception and smooth pursuit eye movements. While perception and pursuit are closely linked, we show that they can behave quite distinctly when required by the visual context.

  11. Experimental thermodynamics of single molecular motor.

    Science.gov (United States)

    Toyabe, Shoichi; Muneyuki, Eiro

    2013-01-01

    Molecular motor is a nano-sized chemical engine that converts chemical free energy to mechanical motions. Hence, the energetics is as important as kinetics in order to understand its operation principle. We review experiments to evaluate the thermodynamic properties of a rotational F1-ATPase motor (F1-motor) at a single-molecule level. We show that the F1-motor achieves 100% thermo dynamic efficiency at the stalled state. Furthermore, the motor reduces the internal irreversible heat inside the motor to almost zero and achieves a highly-efficient free energy transduction close to 100% during rotations far from quasistatic process. We discuss the mechanism of how the F1-motor achieves such a high efficiency, which highlights the remarkable property of the nano-sized engine F1-motor.

  12. Anatomical glenohumeral internal rotation deficit and symmetric rotational strength in male and female young beach volleyball players.

    Science.gov (United States)

    Saccol, Michele Forgiarini; Almeida, Gabriel Peixoto Leão; de Souza, Vivian Lima

    2016-08-01

    Beach volleyball is a sport with a high demand of shoulder structures that may lead to adaptations in range of motion (ROM) and strength like in other overhead sports. Despite of these possible alterations, no study evaluated the shoulder adaptations in young beach volleyball athletes. The aim of this study was to compare the bilateral ROM and rotation strength in the shoulders of young beach volleyball players. Goniometric passive shoulder ROM of motion and isometric rotational strength were evaluated in 19 male and 14 female asymptomatic athletes. External and internal ROM, total rotation motion, glenohumeral internal rotation deficit (GIRD), external rotation and internal rotation strength, bilateral deficits and external rotation to internal rotation ratio were measured. The statistical analysis included paired Student's t-test and analysis of variance with repeated measures. Significantly lower dominant GIRD was found in both groups (pvolleyball athletes present symmetric rotational strength and shoulder ROM rotational adaptations that can be considered as anatomical. These results indicate that young practitioners of beach volleyball are subject to moderate adaptations compared to those reported for other overhead sports. Copyright © 2015 Elsevier Ltd. All rights reserved.

  13. Pairing effects in rotating nuclei: a semi classical approach

    International Nuclear Information System (INIS)

    Durand, M.

    1985-10-01

    The semi-classical phase-space distribution ρ(r,p) is calculated for rotating superfluid nuclei, taking into account the reaction of the pairing field to the rotational motion. Moments of inertia and current distributions calculated by means of this distribution pass continuously from a rigid to an irrotational behaviour

  14. Influence of rotation on multiphoton processes in HF

    International Nuclear Information System (INIS)

    Broeckhove, J.; Feyen, B.; Van Leuven, P.

    1994-01-01

    In this contribution, the authors are concerned with the role of rotational motion in multiphoton processes induced by a laser field of high intensity. The authors use the pseudospectral split operator method for the propagation of the quantum wave-function. The rotation is treated by decomposition of the HF wave-function in its angular momentum components

  15. Earth Rotation Dynamics: Review and Prospects

    Science.gov (United States)

    Chao, Benjamin F.

    2004-01-01

    Modem space geodetic measurement of Earth rotation variations, particularly by means of the VLBI technique, has over the years allowed studies of Earth rotation dynamics to advance in ever-increasing precision, accuracy, and temporal resolution. A review will be presented on our understanding of the geophysical and climatic causes, or "excitations", for length-of-day change, polar motion, and nutations. These excitations sources come from mass transports that constantly take place in the Earth system comprised of the atmosphere, hydrosphere, cryosphere, lithosphere, mantle, and the cores. In this sense, together with other space geodetic measurements of time-variable gravity and geocenter motion, Earth rotation variations become a remote-sensing tool for the integral of all mass transports, providing valuable information about the latter on a wide range of spatial and temporal scales. Future prospects with respect to geophysical studies with even higher accuracy and resolution will be discussed.

  16. Rotational effects on impingement cooling

    Science.gov (United States)

    Epstein, A. H.; Kerrebrock, J. L.; Koo, J. J.; Preiser, U. Z.

    1987-01-01

    The present consideration of rotation effects on heat transfer in a radially exhausted, impingement-cooled turbine blade model gives attention to experimental results for Reynolds and Rossby numbers and blade/coolant temperature ratio values that are representative of small gas turbine engines. On the basis of a model that encompasses the effects of Coriolis force and buoyancy on heat transfer, bouyancy is identified as the cause of an average Nusselt number that is 20-30 percent lower than expected from previous nonrotating data. A heuristic model is proposed which predicts that the impingement jets nearest the blade roots should deflect inward, due to a centripetal force generated by their tangential velocity counter to the blade motion. Potentially serious thermal stresses must be anticipated from rotation effects in the course of blade design.

  17. Rotations in a Vertebrate Setting

    Science.gov (United States)

    McCollum, Gin

    2003-05-01

    Rotational movements of the head are often considered to be measured in a single three dimensional coordinate system implemented by the semicircular canals of the vestibular system of the inner ear. However, the vertebrate body -- including the nervous system -- obeys rectangular symmetries alien to rotation groups. At best, nervous systems mimic the physical rotation group in a fragmented way, only partially reintegrating physical movements in whole organism responses. The vestibular canal reference frame is widely used in nervous systems, for example by eye movements. It is used to some extent even in the cerebrum, as evidenced by the remission of hemineglect -- in which half of space is ignored -- when the vestibular system is stimulated. However, reintegration of space by the organism remains incomplete. For example, compensatory eye movements (which in most cases aid visual fixation) may disagree with conscious self-motion perception. In addition, movement-induced nausea, illusions, and cue-free perceptions demonstrate symmetry breaking or incomplete spatial symmetries. As part of a long-term project to investigate rotation groups in nervous systems, we have analyzed the symmetry group of a primary vestibulo-spinal projection.

  18. Tilt stability of rotating current rings with passive conductors

    International Nuclear Information System (INIS)

    Zweibel, E.G.; Pomphrey, N.

    1984-12-01

    We study the combined effects of rotation and resistive passive conductors on the stability of a rigid current in an external magnetic field. We present numerical and approximate analytical solutions to the equations of motion, which show that the ring is always tilt unstable on the resistive decay timescale of the conductors, although rotation and eddy currents may stabilize it over short times. Possible applications of our model include spheromaks which rotate or which are encircled by energetic particle rings

  19. Dynamics of the central phenylene ring torsional motion in halogenated phenylene ethynylene oligomers

    Energy Technology Data Exchange (ETDEWEB)

    Pejov, Ljupco [Institute of Chemistry, Department of Physical Chemistry, SS. Cyril and Methodius University, Arhimedova 5, P.O. Box 162, 1000 Skopje(Macedonia, The Former Yugoslav Republic of)], E-mail: ljupcop@iunona.pmf.ukim.edu.mk; La Rosa, Manuela [PST Group- M6, STMicroelectronics, Stradale Primosole 50, 95121 Catania (Italy); Kocarev, Ljupco [Institute for Nonlinear Science, University of California, San Diego 9500 Gilman, Drive, La Jolla, CA 92093-0402 (United States); Macedonian Academy of Sciences and Arts, bul. Krste Misirkov 2, P.O. Box 428, 1000 Skopje (Macedonia, The Former Yugoslav Republic of)

    2007-11-09

    The dynamics of intramolecular torsional motion of central phenylene ring in a series of phenylene ethynylene oligomer derivatives was investigated. On the basis of calculated hindered rotational potentials corresponding to this motion, the torsional energy levels were obtained by solving the torsional Schroedinger equation. Subsequently, the torsional correlation time and transition probability was computed within the Bloembergen-Purcell-Pound (BPP) formalism, considering both the classical and quantum mechanical tunneling contributions to the intramolecular rotation. The results were interpreted in the context of molecular conductivity switching behavior of the considered series of compounds. Also some other parameters relevant to molecular admittance were calculated, such as the HOMO-LUMO energy difference and the spatial extent of the frontier molecular orbitals. Classical electrostatic arguments were applied to understand the physical basis of the conformational stability differences in the studied compounds. It was found that halogenation of the central phenylene ring may be used for fine-tuning of molecular conduction behavior, in the sense of modulating the HOMO-LUMO energy difference, the spatial extent of frontier MOs, as well as the barrier height to torsional motion of the central phenylene ring. The time scale of the temperature induced stochastic conformational switching between the 'on' and 'off' states, along with the corresponding transition probability could be varied by an order of magnitude upon halogenation of the central phenylene ring. The tunneling contributions to the torsional correlation time were found to be of minor importance in this context, and this quantity may be quite correctly estimated with the classical BPP approach.

  20. Dynamics of the central phenylene ring torsional motion in halogenated phenylene ethynylene oligomers

    International Nuclear Information System (INIS)

    Pejov, Ljupco; La Rosa, Manuela; Kocarev, Ljupco

    2007-01-01

    The dynamics of intramolecular torsional motion of central phenylene ring in a series of phenylene ethynylene oligomer derivatives was investigated. On the basis of calculated hindered rotational potentials corresponding to this motion, the torsional energy levels were obtained by solving the torsional Schroedinger equation. Subsequently, the torsional correlation time and transition probability was computed within the Bloembergen-Purcell-Pound (BPP) formalism, considering both the classical and quantum mechanical tunneling contributions to the intramolecular rotation. The results were interpreted in the context of molecular conductivity switching behavior of the considered series of compounds. Also some other parameters relevant to molecular admittance were calculated, such as the HOMO-LUMO energy difference and the spatial extent of the frontier molecular orbitals. Classical electrostatic arguments were applied to understand the physical basis of the conformational stability differences in the studied compounds. It was found that halogenation of the central phenylene ring may be used for fine-tuning of molecular conduction behavior, in the sense of modulating the HOMO-LUMO energy difference, the spatial extent of frontier MOs, as well as the barrier height to torsional motion of the central phenylene ring. The time scale of the temperature induced stochastic conformational switching between the 'on' and 'off' states, along with the corresponding transition probability could be varied by an order of magnitude upon halogenation of the central phenylene ring. The tunneling contributions to the torsional correlation time were found to be of minor importance in this context, and this quantity may be quite correctly estimated with the classical BPP approach

  1. Molecular structure and conformational composition of 1,3-dihydroxyacetone studied by combined analysis of gas-phase electron diffraction data, rotational constants, and results of theoretical calculations. Ideal gas thermodynamic properties of 1,3-dihydroxyacetone.

    Science.gov (United States)

    Dorofeeva, Olga V; Vogt, Natalja; Vogt, Jürgen; Popik, Mikhail V; Rykov, Anatolii N; Vilkov, Lev V

    2007-07-19

    The molecular structure of 1,3-dihydroxyacetone (DHA) has been studied by gas-phase electron diffraction (GED), combined analysis of GED and microwave (MW) data, ab initio, and density functional theory calculations. The equilibrium re structure of DHA was determined by a joint analysis of the GED data and rotational constants taken from the literature. The anharmonic vibrational corrections to the internuclear distances (re-ra) and to the rotational constants (B(i)e-B(i)0) needed for the estimation of the re structure were calculated from the B3LYP/cc-pVTZ cubic force field. It was found that the experimental data are well reproduced by assuming that DHA consists of a mixture of three conformers. The most stable conformer of C2v symmetry has two hydrogen bonds, whereas the next two lowest energy conformers (Cs and C1 symmetry) have one hydrogen bond and their abundance is about 30% in total. A combined analysis of GED and MW data led to the following equilibrium structural parameters (re) of the most abundant conformer of DHA (the uncertainties in parentheses are 3 times the standard deviations): r(C=O)=1.215(2) A, r(C-C)=1.516(2) A, r(C-O)=1.393(2) A, r(C-H)=1.096(4) A, r(O-H)=0.967(4) A, angleC-C=O=119.9(2) degrees, angleC-C-O=111.0(2) degrees, angleC-C-H=108.2(7) degrees, angleC-O-H=106.5(7) degrees. These structural parameters reproduce the experimental B(i)0 values within 0.05 MHz. The experimental structural parameters are in good agreement with those obtained from theoretical calculations. Ideal gas thermodynamic functions (S degrees (T), C degrees p(T), and H degrees (T)-H degrees (0)) of DHA were calculated on the basis of experimental and theoretical molecular parameters obtained in this work. The enthalpy of formation of DHA, -523+/-4 kJ/mol, was calculated by the atomization procedure using the G3X method.

  2. Effects of cholesterol or gramicidin on slow and fast motions of phospholipids in oriented bilayers

    International Nuclear Information System (INIS)

    Peng, Z.Y.; Simplaceanu, V.; Dowd, S.R.; Ho, C.

    1989-01-01

    Nuclear spin-lattice relaxation both in the rotating frame and in the laboratory frame is used to investigate the slow and fast molecular motions of phospholipids in oriented bilayers in the liquid crystalline phase. The bilayers are prepared from a perdeuterated phospholipid labeled with a pair of 19 F atoms at the 7 position of the 2-sn acyl chain. Phospholipid-cholesterol or phospholipid-gramicidin interactions are characterized by measuring the relaxation rates as a function of the bilayer orientation, the locking field, and the temperature. These studies show that cholesterol or gramicidin can specifically enhance the relaxation due to slow motions in phospholipid bilayers with correlation times τ s longer than 10 -8 sec. The perturbations of the geometry of the slow motions induced by cholesterol are qualitatively different from those induced by gramicidin. In contrast, the presence of cholesterol or gramicidin slightly suppresses the fast motions with correlation times τ f = 10 -9 to 10 -10 sec without significantly affecting their geometry. Weak locking-field and temperature dependences are observed for both pure lipid bilayers and bilayers containing either cholesterol or gramicidin, suggesting that the motions of phospholipid acyl chains may have dispersed correlation times

  3. Torque generation through the random movement of an asymmetric rotor: A potential rotational mechanism of the γ subunit of F1-ATPase

    Science.gov (United States)

    Chou, Y. C.; Hsiao, Yi-Feng; Hwang, Gwo-Jen; To, Kiwing

    2016-02-01

    The rotation of the γ subunit of F1-ATPase is stochastic, processive, unidirectional, reversible through an external torque, and stepwise with a slow rotation. We propose a mechanism that can explain these properties of the rotary molecular motor, and that can determine the direction of rotation. The asymmetric structures of the γ subunit, both at the tip of the shaft (C and N termini) and at the part (ɛ subunit) protruding from the α3β3 subunits, are critical. The torque required for stochastic rotation is generated from the impulsive reactive force due to the random collisions between the γ subunit and the quasihexagonal α3β3 subunits. The rotation is the result of the random motion of the confined asymmetric γ subunit. The steps originate from the chemical reactions of the γ subunit and physical interaction between the γ subunit and the flexible protrusions of the α3β3 subunits. An external torque as well as a configurational modification in the γ subunit (the central rotor) can reverse the rotational direction. We demonstrate the applicability of the mechanism to a macroscopic simulation system, which has the essential ingredients of the F1-ATPase structure, by reproducing the dynamic properties of the rotation.

  4. On the dynamics of slowly rotating stellar systems

    International Nuclear Information System (INIS)

    Davoust, E.

    1989-01-01

    Kinematical observations are now available for stellar systems which might rotate slowly. The study of periodic orbits in model stellar systems shows that a mean motion in epicyclic or circular orbits contributes to balance the centrifugal force, in addition to the velocity dispersions. Two dynamical models, the generalized Toomre and Plummer models, are adapted to the case of slow rotation. They are applied to two globular clusters, M 3 and 47 Tucanae, and 12 clusters of galaxies. 47 Tucanae is found to rotate, but none of the clusters of galaxies has any significant mean motion, except SC 316-44. 34 refs., 1 fig., 3 tabs. (author)

  5. Interior structure of rotating black holes. I. Concise derivation

    International Nuclear Information System (INIS)

    Hamilton, Andrew J. S.; Polhemus, Gavin

    2011-01-01

    This paper presents a concise derivation of a new set of solutions for the interior structure of accreting, rotating black holes. The solutions are conformally stationary, axisymmetric, and conformally separable. Hyper-relativistic counter-streaming between freely-falling collisionless ingoing and outgoing streams leads to mass inflation at the inner horizon, followed by collapse. The solutions fail at an exponentially tiny radius, where the rotational motion of the streams becomes comparable to their radial motion. The papers provide a fully nonlinear, dynamical solution for the interior structure of a rotating black hole from just above the inner horizon inward, down to a tiny scale.

  6. The application of 3D Zernike moments for the description of "model-free" molecular structure, functional motion, and structural reliability.

    Science.gov (United States)

    Grandison, Scott; Roberts, Carl; Morris, Richard J

    2009-03-01

    Protein structures are not static entities consisting of equally well-determined atomic coordinates. Proteins undergo continuous motion, and as catalytic machines, these movements can be of high relevance for understanding function. In addition to this strong biological motivation for considering shape changes is the necessity to correctly capture different levels of detail and error in protein structures. Some parts of a structural model are often poorly defined, and the atomic displacement parameters provide an excellent means to characterize the confidence in an atom's spatial coordinates. A mathematical framework for studying these shape changes, and handling positional variance is therefore of high importance. We present an approach for capturing various protein structure properties in a concise mathematical framework that allows us to compare features in a highly efficient manner. We demonstrate how three-dimensional Zernike moments can be employed to describe functions, not only on the surface of a protein but throughout the entire molecule. A number of proof-of-principle examples are given which demonstrate how this approach may be used in practice for the representation of movement and uncertainty.

  7. Application of inertial sensors for motion analysis

    Directory of Open Access Journals (Sweden)

    Ferenc Soha

    2012-06-01

    Full Text Available This paper presents our results on the application of various inertial sensors for motion analysis. After the introduction of different sensor types (accelerometer, gyroscope, magnetic field sensor, we discuss the possible data collection and transfer techniques using embedded signal processing and wireless data communication methods [1,2]. Special consideration is given to the interpretation of accelerometer readings, which contains both the static and dynamic components, and is affected by the orientation and rotation of the sensor. We will demonstrate the possibility to decompose these components for quasiperiodic motions. Finally we will demonstrate the application of commercially available devices (Wii sensor, Kinect sensor, mobile phone for motion analysis applications.

  8. On the Brownian motion of a massive sphere suspended in a hard-sphere fluid. II. Molecular dynamics estimates of the friction coefficient

    International Nuclear Information System (INIS)

    Bocquet, L.; Hansen, J.P.; Piasecki, J.

    1994-01-01

    The friction coefficient γ exerted by a hard-sphere fluid on an infinitely massive Brownian sphere is calculated for several size ratios Σ/σ where Σ and σ are the diameters of the Brownian and fluid spheres, respectively. The exact microscopic expression derived in part I of this work from kinetic theory is transformed and shown to be proportional to the time integral of the autocorrelation function of the momentum transferred from the fluid to the Brownian sphere during instantaneous collisions. Three different methods are described to extract the friction coefficient from molecular dynamics simulations carried out on finite systems. The three independent methods lead to estimates of γ which agree within statistical errors (typically 5%). The results are compared to the predictions of Enskog theory and of the hydrodynamic Stokes law. The former breaks down as the size ratio and/or the packing fraction of the fluid increase. Somewhat surprisingly, Stokes' law is found to hold with stick boundary conditions, in the range 1 ≤ Σ/σ ≤ 4.5 explored in the present simulations, with a hydrodynamic diameter d=Σ. The analysis of the molecular dynamics data on the basis of Stokes' law with slip boundary conditions is less conclusive, although the right trend is found as Σ/σ increases

  9. Synthesis of optical holograms of rotating objects

    International Nuclear Information System (INIS)

    Bogdanova, T.V.; Titar', V.P.; Tomchuk, E.Ya.

    1998-01-01

    A method of synthesis of rotating objects is analyzed and its advantages over the previously known methods and restrictions caused by the nonlinear character of motion of objects being studied are determined. Numerical simulation is used to study properties of synthesized holograms and the images reconstructed with their help. The resolving power of synthesized holograms is determined. The pulsed response of the system used for the synthesis of rotating objects is studied and its isoplanar sections are determined. It is shown that in the optical range, in contrast to the radio-frequency range, one can synthesize holograms and reconstruct visual images not only of rotating objects, but of vibrating objects as well. For small angles of object rotation (0.0025 rad), an image with a high resolution power (0.0004 m) can be obtained

  10. Rotational Fourier tracking of diffusing polygons.

    Science.gov (United States)

    Mayoral, Kenny; Kennair, Terry P; Zhu, Xiaoming; Milazzo, James; Ngo, Kathy; Fryd, Michael M; Mason, Thomas G

    2011-11-01

    We use optical microscopy to measure the rotational Brownian motion of polygonal platelets that are dispersed in a liquid and confined by depletion attractions near a wall. The depletion attraction inhibits out-of-plane translational and rotational Brownian fluctuations, thereby facilitating in-plane imaging and video analysis. By taking fast Fourier transforms (FFTs) of the images and analyzing the angular position of rays in the FFTs, we determine an isolated particle's rotational trajectory, independent of its position. The measured in-plane rotational diffusion coefficients are significantly smaller than estimates for the bulk; this difference is likely due to the close proximity of the particles to the wall arising from the depletion attraction.

  11. Balancing bistable perception during self-motion.

    Science.gov (United States)

    van Elk, Michiel; Blanke, Olaf

    2012-10-01

    In two experiments we investigated whether bistable visual perception is influenced by passive own body displacements due to vestibular stimulation. For this we passively rotated our participants around the vertical (yaw) axis while observing different rotating bistable stimuli (bodily or non-bodily) with different ambiguous motion directions. Based on previous work on multimodal effects on bistable perception, we hypothesized that vestibular stimulation should alter bistable perception and that the effects should differ for bodily versus non-bodily stimuli. In the first experiment, it was found that the rotation bias (i.e., the difference between the percentage of time that a CW or CCW rotation was perceived) was selectively modulated by vestibular stimulation: the perceived duration of the bodily stimuli was longer for the rotation direction congruent with the subject's own body rotation, whereas the opposite was true for the non-bodily stimulus (Necker cube). The results found in the second experiment extend the findings from the first experiment and show that these vestibular effects on bistable perception only occur when the axis of rotation of the bodily stimulus matches the axis of passive own body rotation. These findings indicate that the effect of vestibular stimulation on the rotation bias depends on the stimulus that is presented and the rotation axis of the stimulus. Although most studies on vestibular processing have traditionally focused on multisensory signal integration for posture, balance, and heading direction, the present data show that vestibular self-motion influences the perception of bistable bodily stimuli revealing the importance of vestibular mechanisms for visual consciousness.

  12. Programmable motion of DNA origami mechanisms.

    Science.gov (United States)

    Marras, Alexander E; Zhou, Lifeng; Su, Hai-Jun; Castro, Carlos E

    2015-01-20

    DNA origami enables the precise fabrication of nanoscale geometries. We demonstrate an approach to engineer complex and reversible motion of nanoscale DNA origami machine elements. We first design, fabricate, and characterize the mechanical behavior of flexible DNA origami rotational and linear joints that integrate stiff double-stranded DNA components and flexible single-stranded DNA components to constrain motion along a single degree of freedom and demonstrate the ability to tune the flexibility and range of motion. Multiple joints with simple 1D motion were then integrated into higher order mechanisms. One mechanism is a crank-slider that couples rotational and linear motion, and the other is a Bennett linkage that moves between a compacted bundle and an expanded frame configuration with a constrained 3D motion path. Finally, we demonstrate distributed actuation of the linkage using DNA input strands to achieve reversible conformational changes of the entire structure on ∼ minute timescales. Our results demonstrate programmable motion of 2D and 3D DNA origami mechanisms constructed following a macroscopic machine design approach.

  13. Programmable motion of DNA origami mechanisms

    Science.gov (United States)

    Marras, Alexander E.; Zhou, Lifeng; Su, Hai-Jun; Castro, Carlos E.

    2015-01-01

    DNA origami enables the precise fabrication of nanoscale geometries. We demonstrate an approach to engineer complex and reversible motion of nanoscale DNA origami machine elements. We first design, fabricate, and characterize the mechanical behavior of flexible DNA origami rotational and linear joints that integrate stiff double-stranded DNA components and flexible single-stranded DNA components to constrain motion along a single degree of freedom and demonstrate the ability to tune the flexibility and range of motion. Multiple joints with simple 1D motion were then integrated into higher order mechanisms. One mechanism is a crank–slider that couples rotational and linear motion, and the other is a Bennett linkage that moves between a compacted bundle and an expanded frame configuration with a constrained 3D motion path. Finally, we demonstrate distributed actuation of the linkage using DNA input strands to achieve reversible conformational changes of the entire structure on ∼minute timescales. Our results demonstrate programmable motion of 2D and 3D DNA origami mechanisms constructed following a macroscopic machine design approach. PMID:25561550

  14. Observing electron motion in molecules

    International Nuclear Information System (INIS)

    Chelkowski, S; Yudin, G L; Bandrauk, A D

    2006-01-01

    We study analytically the possibility for monitoring electron motion in a molecule using two ultrashort laser pulses. The first prepares a coherent superposition of two electronic molecular states whereas the second (attosecond pulse) photoionizes the molecule. We show that interesting information about electron dynamics can be obtained from measurement of the photoelectron spectra as a function of the time delay between two pulses. In particular, asymmetries in photoelectron angular distribution provide a simple signature of the electron motion within the initial time-dependent coherently coupled two molecular states. Both asymmetries and electron spectra show very strong two-centre interference patterns. We illustrate these effects using as an example a dissociating hydrogen molecular ion probed by the attosecond pulses

  15. Directional bias of illusory stream caused by relative motion adaptation.

    Science.gov (United States)

    Tomimatsu, Erika; Ito, Hiroyuki

    2016-07-01

    Enigma is an op-art painting that elicits an illusion of rotational streaming motion. In the present study, we tested whether adaptation to various motion configurations that included relative motion components could be reflected in the directional bias of the illusory stream. First, participants viewed the center of a rotating Enigma stimulus for adaptation. There was no physical motion on the ring area. During the adaptation period, the illusory stream on the ring was mainly seen in the direction opposite to that of the physical rotation. After the physical rotation stopped, the illusory stream on the ring was mainly seen in the same direction as that of the preceding physical rotation. Moreover, adapting to strong relative motion induced a strong bias in the illusory motion direction in the subsequently presented static Enigma stimulus. The results suggest that relative motion detectors corresponding to the ring area may produce the illusory stream of Enigma. Copyright © 2016 The Authors. Published by Elsevier Ltd.. All rights reserved.

  16. Studies of molecular dynamics with neutron scattering techniques. Part of a coordinated programme on neutron scattering techniques

    International Nuclear Information System (INIS)

    Vinhas, L.A.

    1980-05-01

    Molecular dynamics was studied in samples of tert-butanol, cyclohexanol and methanol, using neutron inelastic and quasi-elastic techniques. The frequency spectra of cyclohexanol in crystalline phase were interpreted by assigning individual energy peaks to hindered rotation of molecules, lattice vibration, hydrogen bond stretching and ring bending modes. Neutron quasi-elastic scattering measurements permitted the testing of models for molecular diffusion as a function of temperature. The interpretation of neutron incoherent inelastic scattering on methanol indicated the different modes of molecular dynamics in this material; individual inelastic peaks in the spectra could be assigned to vibrations of crystalline lattice, stretching of hydrogen bond and vibrational and torsional modes of CH 3 OH molecule. The results of the experimental work on tertbutanol indicate two distinct modes of motion in this material: individual molecular librations are superposed to a cooperative rotation diffusion which occurs both in solid and in liquid state

  17. Spinor approach to gravitational motion and precession

    International Nuclear Information System (INIS)

    Hestenes, D.

    1986-01-01

    The translational and rotational equations of motion for a small rigid body in a gravitational field are combined in a single spinor equation. Besides its computational advantages, this unifies the description of gravitational interaction in classical and quantum theory. Explicit expressions for gravitational precession rates are derived. (author)

  18. Proteomics perspectives in rotator cuff research

    DEFF Research Database (Denmark)

    Sejersen, Maria Hee Jung; Frost, Poul; Hansen, Torben Bæk

    2015-01-01

    Background Rotator cuff tendinopathy including tears is a cause of significant morbidity. The molecular pathogenesis of the disorder is largely unknown. This review aimed to present an overview of the literature on gene expression and protein composition in human rotator cuff tendinopathy and other...... studies on objectively quantified differential gene expression and/or protein composition in human rotator cuff tendinopathy and other tendinopathies as compared to control tissue. Results We identified 2199 studies, of which 54 were included; 25 studies focussed on rotator cuff or biceps tendinopathy......, which only allowed simultaneous quantification of a limited number of prespecified mRNA molecules or proteins, several proteins appeared to be differentially expressed/represented in