Assigning the Vibration-Rotation Spectra Using the Lww Program Package
Lodyga, Wieslaw; Kreglewski, Marek
2016-06-01
The LWW program package is based on traditional methods used in assigning rotationally resolved IR molecular spectra. The Loomis-Wood diagrams, which are used to visualize spectral branches and facilitate their identification, are combined with the power of interactive lower state combination difference (LSCD) checking, which provides immediate verification of correct assignments of quantum numbers to spectral lines. The traditional Giessen/Cologne type Loomis-Wood algorithm is also implemented. Predictions of vibration-rotation wavenumbers are calculated from a table of vibration-rotation energies, which can be imported from any external fitting program. Program includes many additional tools like simulation of a spectrum from a catalog file (list of transitions with intensities), build-up of a vibration-rotation band from individual branches and simultaneous displaying of two IR spectra - active one used for assignments and a reference one, both with full link to their peak-list files. Importing energies as well as exporting assigned data for fitting in an external program is made easy and flexible by a user-programmed import/export interface, which facilitates iterative refining of energy levels and gives a possibility of using directly exact vibration-rotation energies. Program is available in tree versions: for symmetric top, asymmetric top and molecules with large amplitude motions. The program is designed for the Windows operating systems and is available with full documentation on www.lww.amu.edu.pl .
Vibrations of rotating machinery
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...
Craig, Norman C.; Hanson, Keith A.; Moore, Michael C.; Sams, Robert L.
2005-05-01
Butadiene-1- 13C 1 was synthesized, and its high-resolution (0.002 cm -1) infrared spectrum was recorded for several bands in the mid-infrared region. A complete analysis of the rotational structure in the C-type band at 524.485 cm -1 for CH 2 twisting and a partial analysis of the rotational structure in the C-type bands at 900.0 and 909 cm -1 were performed. Of these latter two bands, which are of comparable intensity, the higher frequency one is largely CH 2 out-of-plane wagging and the lower frequency one is largely 13CH 2 out-of-plane wagging. Taken together these bands correlate with one infrared-active au fundamental and one Raman-active bg fundamental of butadiene. The ground state rotational constants are A=1.3887919 (6), B=0.1436683 (3), and C=0.1302251 (3) cm -1, and upper state rotational constants are reported for the bands at 524.485 and 900.0 cm -1. Medium resolution infrared and Raman spectra gave a complete assignment of the vibrational fundamentals, including 11 fundamentals observed directly for the first time.
Craig, Norman C.; Hanson, Keith A.; Moore, M C.; Sams, Robert L.
2005-02-10
Butadiene-113C1 was synthesized, and its high-resolution (0.002 cm-1) infrared spectrum was recorded for several bands in the mid-infrared region. A complete analysis of the rotational structure in the C-type bands at 900.0 and 909 cm-1 were performed. Of these latter two bands, which are of comparable intensity, the higher frequency one is largely CH2 out-of-plane wagging and the lower frequency one is largely 13CH2 out-of-plane wagging. Taken together these bands correlate with one infrared-active au fundamental and one Raman-active bg fundamental of butadiene. The ground state rotational constants are A=1.3887919(6), B=0.1436683(3), and C=0.1302251(3) cm-1, and upper state rotational constants are reported for the bands at 524.485 and 900.0 cm-1. Medium resolution infrared and Raman spectra gave a complete assignment of the vibrational fundamentals, including 11 fundamentals observed directly for the first time.
Monothiodibenzoylmethane: Structural and vibrational assignments
Hansen, Bjarke Knud Vilster; Gorski, Alexander; Posokhov, Yevgen
2007-01-01
The vibrational structure of the title compound (1,3-diphenyl-3-thioxopropane-1-one, TDBM) was studied by a variety of experimental and theoretical methods. The stable ground state configuration of TDBM was investigated by IR absorption measurements in different media, by LD polarization spectros......The vibrational structure of the title compound (1,3-diphenyl-3-thioxopropane-1-one, TDBM) was studied by a variety of experimental and theoretical methods. The stable ground state configuration of TDBM was investigated by IR absorption measurements in different media, by LD polarization...... spectroscopy of samples partially aligned in a stretched polymer matrix, and by Raman spectroscopy. The investigation of the metastable photoproduct of TDBM was based on the previously published spectrum of the product trapped in argon matrix (Posokhov et al., Chem. Phys. Lett. 350 (2001) 502). The observed...
Monothiodibenzoylmethane: Structural and vibrational assignments
Hansen, Bjarke Knud Vilster; Gorski, Alexander; Posokhov, Yevgen
2007-01-01
The vibrational structure of the title compound (1,3-diphenyl-3-thioxopropane-1-one, TDBM) was studied by a variety of experimental and theoretical methods. The stable ground state configuration of TDBM was investigated by IR absorption measurements in different media, by LD polarization spectros...... to an “open”, non-chelated enethiol form (t-TCC), thereby supporting the previous conclusions by Posokhov et al. No obvious indications of the contribution of other forms to the observed spectra could be found....
Vibration-rotation-tunneling dynamics in small water clusters
Pugliano, N.
1992-11-01
The goal of this work is to characterize the intermolecular vibrations of small water clusters. Using tunable far infrared laser absorption spectroscopy, large amplitude vibration-rotation-tunneling (VRT) dynamics in vibrationally excited states of the water dimer and the water trimer are investigated. This study begins with the measurement of 12 VRT subbands, consisting of approximately 230 transitions, which are assigned to an 82.6 cm{sup {minus}1} intermolecular vibration of the water dimer-d{sub 4}. Each of the VRT subbands originate from K{sub a}{double_prime}=0 and terminate in either K{sub a}{prime}=0 or 1. These data provide a complete characterization of the tunneling dynamics in the vibrationally excited state as well as definitive symmetry labels for all VRT energy levels. Furthermore, an accurate value for the A{prime} rotational constant is found to agree well with its corresponding ground state value. All other excited state rotational constants are fitted, and discussed in terms of the corresponding ground state constants. In this vibration, the quantum tunneling motions are determined to exhibit large dependencies with both the K{sub a}{prime} quantum number and the vibrational coordinate, as is evidenced by the measured tunneling splittings. The generalized internal-axis-method treatment which has been developed to model the tunneling dynamics, is considered for the qualitative description of each tunneling pathway, however, the variation of tunneling splittings with vibrational excitation indicate that the high barrier approximation does not appear to be applicable for this vibrational coordinate. The data are consistent with a motion possessing a{prime} symmetry, and the vibration is assigned as the {nu}{sub 12} acceptor bending coordinate. This assignment is in agreement with the vibrational symmetry, the resultsof high level ab initio calculations, and preliminary data assigned to the analogous vibration in the D{sub 2}O-DOH isotopomer.
Vibration-rotation-tunneling dynamics in small water clusters
Pugliano, N.
1992-11-01
The goal of this work is to characterize the intermolecular vibrations of small water clusters. Using tunable far infrared laser absorption spectroscopy, large amplitude vibration-rotation-tunneling (VRT) dynamics in vibrationally excited states of the water dimer and the water trimer are investigated. This study begins with the measurement of 12 VRT subbands, consisting of approximately 230 transitions, which are assigned to an 82.6 cm[sup [minus]1] intermolecular vibration of the water dimer-d[sub 4]. Each of the VRT subbands originate from K[sub a][double prime]=0 and terminate in either K[sub a][prime]=0 or 1. These data provide a complete characterization of the tunneling dynamics in the vibrationally excited state as well as definitive symmetry labels for all VRT energy levels. Furthermore, an accurate value for the A[prime] rotational constant is found to agree well with its corresponding ground state value. All other excited state rotational constants are fitted, and discussed in terms of the corresponding ground state constants. In this vibration, the quantum tunneling motions are determined to exhibit large dependencies with both the K[sub a][prime] quantum number and the vibrational coordinate, as is evidenced by the measured tunneling splittings. The generalized internal-axis-method treatment which has been developed to model the tunneling dynamics, is considered for the qualitative description of each tunneling pathway, however, the variation of tunneling splittings with vibrational excitation indicate that the high barrier approximation does not appear to be applicable for this vibrational coordinate. The data are consistent with a motion possessing a[prime] symmetry, and the vibration is assigned as the [nu][sub 12] acceptor bending coordinate. This assignment is in agreement with the vibrational symmetry, the resultsof high level ab initio calculations, and preliminary data assigned to the analogous vibration in the D[sub 2]O-DOH isotopomer.
Vibration of imperfect rotating disk
Půst L.
2011-12-01
Full Text Available This study is concerned with the theoretical and numerical calculations of the flexural vibrations of a bladed disk. The main focus of this study is to elaborate the basic background for diagnostic and identification methods for ascertaining the main properties of the real structure or an experimental model of turbine disks. The reduction of undesirable vibrations of blades is proposed by using damping heads, which on the experimental model of turbine disk are applied only on a limited number of blades. This partial setting of damping heads introduces imperfection in mass, stiffness and damping distribution on the periphery and leads to more complicated dynamic properties than those of a perfect disk. Calculation of FEM model and analytic—numerical solution of disk behaviour in the limited (two modes frequency range shows the splitting of resonance with an increasing speed of disk rotation. The spectrum of resonance is twice denser than that of a perfect disk.
Active Vibration Dampers For Rotating Machinery
Kascack, Albert F.; Ropchock, John J.; Lakatos, Tomas F.; Montague, Gerald T.; Palazzolo, Alan; Lin, Reng Rong
1994-01-01
Active dampers developed to suppress vibrations in rotating machinery. Essentially feedback control systems and reciprocating piezoelectric actuators. Similar active damper containing different actuators described in LEW-14488. Concept also applicable to suppression of vibrations in stationary structures subject to winds and earthquakes. Active damper offers adjustable suppression of vibrations. Small and lightweight and responds faster to transients.
Theoretical rotation-vibration spectrum of thioformaldehyde
Yachmenev, Andrey [Department of Physics and Astronomy, University College London, London, WC1E 6BT (United Kingdom); Polyak, Iakov; Thiel, Walter [Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, D–45470 Mülheim an der Ruhr (Germany)
2013-11-28
We present a variational calculation of the first comprehensive T = 300 K rovibrational line list for thioformaldehyde, H{sub 2}CS. It covers 41 809 rovibrational levels for states up to J{sub max} = 30 with vibrational band origins up to 5000 cm{sup −1} and provides the energies and line intensities for 547 926 transitions from the ground vibrational state to these levels. It is based on our previously reported accurate ab initio potential energy surface and a newly calculated ab initio dipole moment surface. Minor empirical adjustments are made to the ab initio equilibrium geometry to reduce systematic errors in the predicted intra-band rotational energy levels. The rovibrational energy levels and transition intensities are computed variationally by using the methods implemented in the computer program TROVE. Transition wavelengths and intensities are found to be in excellent agreement with the available experimental data. The present calculations correctly reproduce the observed resonance effects, such as intensity borrowing, thus reflecting the high accuracy of the underlying ab initio surfaces. We report a detailed analysis of several vibrational bands, especially those complicated by strong Coriolis coupling, to facilitate future laboratory assignments.
Rotationally Vibrating Electric-Field Mill
Kirkham, Harold
2008-01-01
A proposed instrument for measuring a static electric field would be based partly on a conventional rotating-split-cylinder or rotating-split-sphere electric-field mill. However, the design of the proposed instrument would overcome the difficulty, encountered in conventional rotational field mills, of transferring measurement signals and power via either electrical or fiber-optic rotary couplings that must be aligned and installed in conjunction with rotary bearings. Instead of being made to rotate in one direction at a steady speed as in a conventional rotational field mill, a split-cylinder or split-sphere electrode assembly in the proposed instrument would be set into rotational vibration like that of a metronome. The rotational vibration, synchronized with appropriate rapid electronic switching of electrical connections between electric-current-measuring circuitry and the split-cylinder or split-sphere electrodes, would result in an electrical measurement effect equivalent to that of a conventional rotational field mill. A version of the proposed instrument is described.
Octupole Vibrations Built on Superdeformed Rotational Bands
Mizutori, S.; Shimizu, Y. R.; Matsuyanagi, K.
1990-04-01
Strength functions for giant octupole resonances built on the superdeformed rotational bands are calculated by means of the RPA based on the cranking model. It is suggested that strongly collective octupole vibrational states appear within a few MeV from the superdeformed yrast line.
Communication: Creation of molecular vibrational motions via the rotation-vibration coupling
Shu, Chuan-Cun [Department of Chemistry, Technical University of Denmark, Building 207, DK-2800 Kongens Lyngby (Denmark); School of Engineering and Information Technology, University of New South Wales at the Australian Defence Force Academy, Canberra, ACT 2600 (Australia); Henriksen, Niels E., E-mail: neh@kemi.dtu.dk [Department of Chemistry, Technical University of Denmark, Building 207, DK-2800 Kongens Lyngby (Denmark)
2015-06-14
Building on recent advances in the rotational excitation of molecules, we show how the effect of rotation-vibration coupling can be switched on in a controlled manner and how this coupling unfolds in real time after a pure rotational excitation. We present the first examination of the vibrational motions which can be induced via the rotation-vibration coupling after a pulsed rotational excitation. A time-dependent quantum wave packet calculation for the HF molecule shows how a slow (compared to the vibrational period) rotational excitation leads to a smooth increase in the average bond length whereas a fast rotational excitation leads to a non-stationary vibrational motion. As a result, under field-free postpulse conditions, either a stretched stationary bond or a vibrating bond can be created due to the coupling between the rotational and vibrational degrees of freedom. The latter corresponds to a laser-induced breakdown of the adiabatic approximation for rotation-vibration coupling.
INTELLIGENT INTEGRATION CONTROL OF ROTATING DISK VIBRATION
无
2001-01-01
The rotating disk is a basic machine part that is u sed widely in industry. The motion equation is transformed into the dynamic equa tion in real modal space. The personating intelligent integration is introduced to improve the existing control method. These modes that affect the transverse v ibration mainly are included to simulate the vibration of rotating disk, and two methods are applied separately on condition that the sensor and the ac tuator are collocated and non-collocated. The results obtained by all-sided si mulations show that the new method can obtain better control effect, especially when the sensor and the actuator are non-collocated.
Vibrational and Rotational Energy Relaxation in Liquids
Petersen, Jakob
the intramolecular dynamics during photodissociation is investigated. The apparent agreement with quantum mechanical calculations is shown to be in contrast to the applicability of the individual approximations used in deriving the model from a quantum mechanical treatment. In the spirit of the Bersohn-Zewail model......, the vibrational energy relaxation of I2 subsequent to photodissociation and recombination in CCl4 is studied using classical Molecular Dynamics simulations. The vibrational relaxation times and the time-dependent I-I pair distribution function are compared to new experimental results, and a qualitative agreement...... is found in both cases. Furthermore, the rotational energy relaxation of H2O in liquid water is studied via simulations and a power-and-work analysis. The mechanism of the energy transfer from the rotationally excited H2O molecule to its water neighbors is elucidated, i.e. the energy-accepting degrees...
Monitoring Vibration of A Model of Rotating Machine
Arko Djajadi
2012-03-01
Full Text Available Mechanical movement or motion of a rotating machine normally causes additional vibration. A vibration sensing device must be added to constantly monitor vibration level of the system having a rotating machine, since the vibration frequency and amplitude cannot be measured quantitatively by only sight or touch. If the vibration signals from the machine have a lot of noise, there are possibilities that the rotating machine has defects that can lead to failure. In this experimental research project, a vibration structure is constructed in a scaled model to simulate vibration and to monitor system performance in term of vibration level in case of rotation with balanced and unbalanced condition. In this scaled model, the output signal of the vibration sensor is processed in a microcontroller and then transferred to a computer via a serial communication medium, and plotted on the screen with data plotter software developed using C language. The signal waveform of the vibration is displayed to allow further analysis of the vibration. Vibration level monitor can be set in the microcontroller to allow shutdown of the rotating machine in case of excessive vibration to protect the rotating machine from further damage. Experiment results show the agreement with theory that unbalance condition on a rotating machine can lead to larger vibration amplitude compared to balance condition. Adding and reducing the mass for balancing can be performed to obtain lower vibration level.
Communication: creation of molecular vibrational motions via the rotation-vibration coupling
Shu, Chuan-Cun; Henriksen, Niels Engholm
2015-01-01
Building on recent advances in the rotational excitation of molecules, we show how the effect of rotation-vibration coupling can be switched on in a controlled manner and how this coupling unfolds in real time after a pure rotational excitation. We present the first examination of the vibrational...... motions which can be induced via the rotation-vibration coupling after a pulsed rotational excitation. A time-dependent quantum wave packet calculation for the HF molecule shows how a slow (compared to the vibrational period) rotational excitation leads to a smooth increase in the average bond length...... whereas a fast rotational excitation leads to a non-stationary vibrational motion. As a result, under field-free postpulse conditions, either a stretched stationary bond or a vibrating bond can be created due to the coupling between the rotational and vibrational degrees of freedom. The latter corresponds...
Raman vapor spectrum and vibrational assignment for pyridine
Klots, T. D.
1998-09-01
Assignment modifications for the pyridine fundamentals are proposed, based on first time Raman vapor measurements, and a more complete set of infrared and Raman spectra for the gas and liquid. Raman polarization measurements are newly given for some 70 lines between 1600 and 3000 cm -1. The Kakiuti et al. (Kakiuti et al., J. Mol. Spectrosc. 61 (1976) 164) assignment for the nonplanar modes in CS 2 solution is shown to be the only previous correct assignment. Planar assignment modifications, though generally small, are warranted because of the benchmark nature of pyridine. A previous set of vibrational frequencies, derived from a scaled 4-21G force field calculation (Pongor et al., J. Am. Chem. Soc. 106 (1984) 2765; Pongor et al., J. Mol. Spectrosc. 114 (1985) 445), is in excellent agreement with the observed fundamentals, and in fact, tips the balance in favor of assigning ν22 to 1053 cm -1. Ideal-gas entropies derived from spectroscopic constants are also seen to be in excellent agreement with those from calorimetry (Chirico et al., J. Chem. Thermodyn. 28 (1996) 797; Chirico and Steele, J. Chem. Thermodyn. 28 (1996) 819).
Block-decoupling vibration control using eigenstructure assignment
Wei, Xiaojun; Mottershead, John E.
2016-06-01
A theoretical study is presented on the feasibility of applying active control for the purpose of vibration isolation in lightweight structures by block diagonalisation of the system matrices and at the same time assigning eigenvalues (natural frequencies and damping) to the chosen substructures separately. The methodology, based on eigenstructure assignment using the method of receptances, is found to work successfully when the eigenvalues of the open-loop system are controllable and the open- and closed-loop eigenvalues are distinct. In the first part of the paper results are obtained under the restriction that the mass matrix is diagonal (lumped). This is certainly applicable in the case of numerous engineering systems consisting of discrete masses with flexible interconnections of negligible mass. Later in the paper this restriction is lifted to allow bandedness of the mass matrix. Several numerical examples are used to illustrate the working of the proposed algorithm.
New Method for Spin Assignment of Superdeformed Rotational Bands
MU Liang-Zhu; WU Chong-Shi
2005-01-01
A new method for spin assignment of superdeformed rotational bands is proposed and it turns out to be more efficient than other methods used before. The application is made to superdeformed bands in A ～ 190 and A ～ 150 mass regions. By analyzing the standard deviation of the fixed γ-ray energies of an SD band in different methods,the advantage of the present method over the other methods is presented. This method brings then a comprehensive interpretation of the methods used in spin assignment.
New Method for Spin Assignment of Superdeformed Rotational Bands
Mu, Liang-Zhu; Wu, Chong-Shi
2005-04-01
A new method for spin assignment of superdeformed rotational bands is proposed and it turns out to be more efficient than other methods used before. The application is made to superdeformed bands in A~190 and A~150 mass regions. By analyzing the standard deviation of the fixed γ-ray energies of an SD band in different methods, the advantage of the present method over the other methods is presented. This method brings then a comprehensive interpretation of the methods used in spin assignment.
Zero-point vibrational effects on optical rotation
Ruud, K.; Taylor, P.R.; Åstrand, P.-O.
2001-01-01
We investigate the effects of molecular vibrations on the optical rotation in two chiral molecules, methyloxirane and trans-2,3-dimethylthiirane. It is shown that the magnitude of zero-point vibrational corrections increases as the electronic contribution to the optical rotation increases....... Vibrational effects thus appear to be important for an overall estimate of the molecular optical rotation, amounting to about 20-30% of the electronic counterpart. We also investigate the special case of chirality introduced in a molecule through isotopic substitution. In this case, the zero-point vibrational...
Absolute configuration assignment of (+)-fluralaner using vibrational circular dichroism.
Kong, John; Joyce, Leo A; Liu, Jinchu; Jarrell, Tiffany M; Culberson, J Chris; Sherer, Edward C
2017-10-05
The absolute configurations of the separated enantiomers of fluralaner, a racemic animal health product used to prevent fleas and ticks, have been assigned using vibrational circular dichroism (VCD). The crystallographic structure of the active enantiomer (+)-fluralaner has previously been shown to have the (S) configuration using small molecule crystallography. We sought a faster analytical method to determine the absolute configuration of the separated enantiomers. When comparing the measured IR (infrared) and VCD spectra, it is apparent that the amide carbonyl groups appear in the IR but are nearly absent in the VCD. Computational work to calculate the VCD and IR using in vacuo models, implicit solvation, and explicitly solvated complexes has implicated conformational averaging of the carbonyl VCD intensities. © 2017 Wiley Periodicals, Inc.
Resonant vibration control of rotating beams
Svendsen, Martin Nymann; Krenk, Steen; Høgsberg, Jan Becker
2011-01-01
Rotatingstructures,like e.g.wind turbine blades, may be prone to vibrations associated with particular modes of vibration. It is demonstrated, how this type of vibrations can be reduced by using a collocated sensor–actuator system, governed by a resonant controller. The theory is here demonstrate...
Pawlowski, F; Jorgensen, P; Olsen, Jeppe
2002-01-01
-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...
Science and Art--Rotating and Vibrating Soap Films.
Ramme, Goran
1993-01-01
Describes activities concerning interference phenomena derived from illuminated rotating soap films. Suggests reflecting incident light off of the soap film onto a projection screen. Discusses several possible experiments, how to make soap solutions, and vibrating soap films. (MVL)
METHOD FOR DETERMINATION OF ROTATION CENTER IN VIBRATING OBJECT
I. P. Kauryha
2016-01-01
Full Text Available Linear piezoelectric gauges, eddy current transducers and other control and measuring devices have been widely applied for vibration diagnostics of objects in industry. Methods based on such gauges and used for measuring angular and linear vibrations do not provide the possibility to assess a rotation center or point angle of an object. Parasitic oscillations may occur during rotor rotation and in some cases the oscillations are caused by dis-balance. The known methods for measuring angular and linear vibrations make it possible to detect the phenomenon and they do not provide information for balancing of the given object. For this very reason the paper describes a method for obtaining instantaneous rotation center in the vibrating object. It allows to improve informational content of the measurements owing to obtaining additional data on position of object rotation center. The obtained data can be used for balancing of a control object. Essence of the given method is shown by an example of piezoelectric gauges of linear vibrations. Two three-axial gauges are fixed to the investigated object. Then gauge output signals are recalculated in angular vibrations of the object (for this purpose it is necessary to know a distance between gauges. Further projection positions of the object rotation center are determined on three orthogonal planes. Instantaneous rotation center is calculated according to the position of one of the gauges. The proposed method permits to obtain data on linear and angular vibrations and rotation center position of the vibrating object using one system of linear gauge. Possibilities of object diagnostics are expanded due to increase in number of determined parameters pertaining to object moving. The method also makes it possible to reduce material and time expenses for measurement of an angular vibration component.
Off-axis Modal Active Vibration Control Of Rotational Vibrations
Babakhani, B.; de Vries, Theodorus J.A.; van Amerongen, J.
Collocated active vibration control is an effective and robustly stable way of adding damping to the performance limiting vibrations of a plant. Besides the physical parameters of the Active Damping Unit (ADU) containing the collocated actuator and sensor, its location with respect to the
Sawant, Dattatray K.; Klaassen, Joshua J.; Panikar, Savitha S.; Durig, James R.
2014-09-01
Infrared spectra (3200-220 cm-1) of gaseous and Raman spectra (3200-40 cm-1) of liquid isopropyl isocyanide ((CH3)2CHNC) have been recorded. By utilizing the microwave rotational constants combined with the structural parameters predicted from MP2(full)/6-311+G(d,p) calculations, adjusted r0 parameters have been obtained for isopropyl isocyanide. The heavy atom distances in Å are: r (C1tbnd N2) = 1.176(3), r (N2sbnd C3) = 1.437(3), r (C3sbnd C4,5) = 1.525(5) and the angles in (°) are ∠C1N2C3 = 178.6(5); ∠N2C3C4,5 = 109.4(5); ∠C4C3C5 = 113.0(5). A complete vibrational assignment is proposed for isopropyl isocyanide based on infrared band contours, relative intensities, depolarization values, and group frequencies. The vibrational assignments were supported by normal coordinate calculation utilizing the force constants from ab inito MP2(full)/6-31G(d). The results are discussed and compared to those obtained for some similar molecules.
Piezoelectric Vibration Damping Study for Rotating Composite Fan Blades
Min, James B.; Duffy, Kirsten P.; Choi, Benjamin B.; Provenza, Andrew J.; Kray, Nicholas
2012-01-01
Resonant vibrations of aircraft engine blades cause blade fatigue problems in engines, which can lead to thicker and aerodynamically lower performing blade designs, increasing engine weight, fuel burn, and maintenance costs. In order to mitigate undesirable blade vibration levels, active piezoelectric vibration control has been investigated, potentially enabling thinner blade designs for higher performing blades and minimizing blade fatigue problems. While the piezoelectric damping idea has been investigated by other researchers over the years, very little study has been done including rotational effects. The present study attempts to fill this void. The particular objectives of this study were: (a) to develop and analyze a multiphysics piezoelectric finite element composite blade model for harmonic forced vibration response analysis coupled with a tuned RLC circuit for rotating engine blade conditions, (b) to validate a numerical model with experimental test data, and (c) to achieve a cost-effective numerical modeling capability which enables simulation of rotating blades within the NASA Glenn Research Center (GRC) Dynamic Spin Rig Facility. A numerical and experimental study for rotating piezoelectric composite subscale fan blades was performed. It was also proved that the proposed numerical method is feasible and effective when applied to the rotating blade base excitation model. The experimental test and multiphysics finite element modeling technique described in this paper show that piezoelectric vibration damping can significantly reduce vibrations of aircraft engine composite fan blades.
Vibration Attenuation in Rotating Machines Using Smart Spring Mechanism
Aldemir Ap. Cavalini
2011-01-01
Full Text Available This paper proposes a semiactive vibration control technique dedicated to a rotating machine passing by its critical speed during the transient rotation, by using a Smart Spring Mechanism (SSM. SSM is a patented concept that, using an indirect piezoelectric (PZT stack actuation, changes the stiffness characteristics of one or more rotating machine bearings to suppress high vibration amplitudes. A Genetic Algorithm (GA optimization technique is used to determine the best design of the SSM parameters with respect to performance indexes associated with the control efficiency. Additionally, the concept of ecologically correct systems is incorporated to this work including the PZT stack energy consumption in the indexes considered for the optimization process. Simulation carried out on Finite Element Method (FEM model suggested the feasibility of the SSM for vibration attenuation of rotors for different operating conditions and demonstrated the possibility of incorporating SSM devices to develop high-performance ecologic control systems.
Rotating blade vibration analysis using shells
Leissa, A. W.; Lee, J. K.; Wang, A. J.
1981-01-01
Shallow shell theory and the Ritz method are employed to determine the frequencies and mode shapes of turbomachinery blades having both camber and twist, rotating with non-zero angles of attack. Frequencies obtained for different degrees of shallowness and thickness are compared with results available in the literature, obtained from finite element analyses of nonrotating blades. Frequencies are also determined for a rotating blade, showing the effects of changing the (1) angular velocity of rotation, (2) disk radius and (3) angle of attack, as well as the significance of the most important body force terms.
Fry-Petit, A. M., E-mail: mcqueen@jhu.edu, E-mail: afry@fullerton.edu; Sheckelton, J. P.; McQueen, T. M., E-mail: mcqueen@jhu.edu, E-mail: afry@fullerton.edu [Department of Chemistry, The Johns Hopkins University, Baltimore, Maryland 21218 (United States); Institute for Quantum Matter and Department of Physics and Astronomy, The Johns Hopkins University, Baltimore, Maryland 21218 (United States); Department of Materials Science and Engineering, Johns Hopkins University, Baltimore, Maryland 21218 (United States); Rebola, A. F.; Fennie, C. J. [Department of Applied Physics, Cornell University, Ithaca, New York 14853 (United States); Mourigal, M.; Valentine, M.; Drichko, N. [Institute for Quantum Matter and Department of Physics and Astronomy, The Johns Hopkins University, Baltimore, Maryland 21218 (United States)
2015-09-28
For over a century, vibrational spectroscopy has enhanced the study of materials. Yet, assignment of particular molecular motions to vibrational excitations has relied on indirect methods. Here, we demonstrate that applying group theoretical methods to the dynamic pair distribution function analysis of neutron scattering data provides direct access to the individual atomic displacements responsible for these excitations. Applied to the molecule-based frustrated magnet with a potential magnetic valence-bond state, LiZn{sub 2}Mo{sub 3}O{sub 8}, this approach allows direct assignment of the constrained rotational mode of Mo{sub 3}O{sub 13} clusters and internal modes of MoO{sub 6} polyhedra. We anticipate that coupling this well known data analysis technique with dynamic pair distribution function analysis will have broad application in connecting structural dynamics to physical properties in a wide range of molecular and solid state systems.
Symmetry Beyond Perturbation Theory: Floppy Molecules and Rotation-Vibration States
Schmiedt, Hanno; Schlemmer, Stephan; Jensen, Per
2015-06-01
In the customary approach to the theoretical description of the nuclear motion in molecules, the molecule is seen as a near-static structure rotating in space. Vibrational motion causing small structural deformations induces a perturbative treatment of the rotation-vibration interaction, which fails in fluxional molecules, where all vibrational motions are large compared to the linear extension of the molecule. An example is protonated methane (CH_5^+). For this molecule, customary theory fails to simulate reliably even the low-energy spectrum. Within the traditional view of rotation and vibration being near-separable, rotational and vibrational wavefunctions can be symmetry classified separately in the molecular symmetry (MS) group. In the present contribution we discuss a fundamental group theoretical approach to the problem of determining the symmetries of molecular rotation-vibration states. We will show that all MS groups discussed so far are subgroups of the special orthogonal group in three dimensions SO(3) This leads to a group theoretical foundation of the technique of equivalent rotations. The MS group of protonated methane (G240) represents, to the best of our knowledge, the first example of an MS group which is not a subgroup of SO(3) (nor of O(3) nor of SU(2)). Because of this, a separate symmetry classification of vibrational and rotational wavefunctions becomes impossible in this MS group, consistent with the fact that a decoupling of vibrational and rotational motion is impossible. We want to discuss the consequences of this. In conclusion, we show that the prototypical floppy molecule CH_5^+ represents a new class of molecules, where usual group theoretical methods for determining selection rules and spectral assignments fail so that new methods have to be developed. P. Kumar and D. Marx, Physical Chemistry Chemical Physics 8, 573 (2006) Z. Jin, B. J. Braams, and J. M. Bowman, The Journal of Physical Chemistry A 110, 1569 (2006) A. S. Petit, J. E
Mohammad Rastgaar
2009-01-01
Full Text Available This paper provides a state-of-the-art review of eigenstructure assignment methods for vibration cancellation. Eigenstructure assignment techniques have been widely used during the past three decades for vibration suppression in structures, especially in large space structures. These methods work similar to mode localization in which global vibrations are managed such that they remain localized within the structure. Such localization would help reducing vibrations more effectively than other methods of vibration cancellation, by virtue of confining the vibrations close to the source of disturbance. The common objective of different methods of eigenstructure assignment is to provide controller design freedom beyond pole placement, and define appropriate shapes for the eigenvectors of the systems. These methods; however, offer a large and complex design space of options that can often overwhelm the control designer. Recent developments in orthogonal eigenstructure control offers a significant simplification of the design task while allowing some experience-based design freedom. The majority of the papers from the past three decades in structural vibration cancellation using eigenstructure assignment methods are reviewed, along with recent studies that introduce new developments in eigenstructure assignment techniques.
Effects of Crack on Vibration Characteristics of Mistuned Rotated Blades
Hailong Xu
2017-01-01
Full Text Available Rotated blades are key mechanical components in turbine and high cycle fatigues often induce blade cracks. Meanwhile, mistuning is inevitable in rotated blades, which often makes it much difficult to detect cracks. In order to solve this problem, it is important and necessary to study effects of crack on vibration characteristics of mistuned rotated blades (MRBs. Firstly, a lumped-parameter model is established based on coupled multiple blades, where mistuned stiffness with normal distribution is introduced. Next, a breathing crack model is adopted and eigenvalue analysis is used in coupled lumped-parameter model. Then, numerical analysis is done and effects of depths and positions of a crack on natural frequency, vibration amplitude, and vibration localization parameters are studied. The results show that a crack causes natural frequency decease and vibration amplitude increase of cracked blade. Bifurcations will occur due to a breathing crack. Furthermore, based on natural frequencies and vibration amplitudes, variational factors are defined to detect a crack in MRBs, which are validated by numerical simulations. Thus, the proposed method provides theoretical guidance for crack detection in MRBs.
Optical vibration and deviation measurement of rotating machine parts
无
2008-01-01
It is of interest to get appropriate information about the dynamic behaviour of rotating machinery parts in service. This paper presents an approach of optical vibration and deviation measurement of such parts. Essential of this method is an image derotator combined with a high speed camera or a laser doppler vibrometer (LDV).
Octupole Vibrations Built on Superdeformed Rotational Bands : Progress Letters
Shoujirou, MIZUTORI; Yoshifumi R., SHIMIZU; Kenichi, Matsuyanagi; Department of Physics, Kyushu University; Department of Physics, Kyoto University
1990-01-01
Strength functions for giant octupole resonances built on the superdeformed rotational bands are calculated by means of the RPA based on the cranking model. It is suggested that strongly collective octupole vibrational states appear within a few MeV from the superdeformed yrast line.
S Gunasekaran; S Kumaresan; R Arunbalaji; G Anand; S Srinivasan
2008-05-01
The FTIR and FT Raman spectra of dacarbazine were recorded in the regions 4000-400 and 3500-100 cm-1, respectively. The optimized geometry, wavenumber, polarizability and several thermodynamic properties of dacarbazine were studied using ab initio Hartree-Fock, MP2 and DFT methods. A complete vibrational assignment aided by the theoretical harmonic wavenumber analysis was proposed. The calculated harmonic vibrational frequencies were compared with experimental FTIR and FT Raman spectra. Based on the comparison between calculated and experimental results and the comparison with related molecules, assignments of fundamental vibrational modes were made. The X-ray geometry and experimental frequencies were compared with the results of theoretical calculations.
Vibrational and rotational temperature measurements in a shock tube
Sharma, S. P.
1992-01-01
Vibrational and rotational temperatures in nitrogen test gas relaxing behind a normal shock are measured using the emission spectra of N2(+)(1-) and N2(2+) band systems in an electric-arc driven shock tube, at a shock velocity of 6.2 km/sec. The results are compared with similar data obtained by AVCO-Everett Research Laboratory during the 1960s. The vibrational and rotational temperatures in the equilibrium region obtained in the present experiment agreed with those of AVCO, but those in the nonequilibrium region are greatly different from the AVCO results. The measured rotational temperature seems to be in nonequilibrium with the translational temperature, contradicting the two-temperature model widely used in CFD. Also, the relaxation rates for both N2(+) and N2 molecules seem to be of the same order.
Rotational Laser Cooling of Vibrationally and Translationally Cold Molecular Ions
Drewsen, Michael
2011-01-01
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...... of a new technique for laser-induced rotational ground-state cooling of vibrationally and translationally cold MgH+ ions [10]. The scheme is based on excitation of a single rovibrational transition [11], and it should be generalizable to any diatomic polar molecular ion, given appropriate mid......-infrared laser sources such as a quantum cascade laser are available. In recent experiments, a nearly 15-fold increase in the rotational ground-state population was obtained, with the resulting ground-state population of 36,7±1,2 %, equivalent to that of a thermal distribution at about 20 K. The obtained cooling...
Chaotic Vibration Analysis of the Bottom Rotating Drill String
Qilong Xue
2014-01-01
Full Text Available Drill string vibration is a widely studied topic. This paper developed a real-time measurement system near the drilling bit and extracted the lateral vibration, longitudinal vibration time series of bottom rotating drill string. In order to reconstruct the phase space, we estimated the delay time with mutual information and calculated the embedding dimension through Cao’s method. Finally, the chaotic characterization of the system is analyzed by calculating the correlation dimension and the largest Lyapunov exponent. The results show that such system can exhibit positive finite-time Lyapunov exponents and a clear convergence toward the correlation dimension, which is a strong indicator for the chaotic behavior of the system. It is expected that the new dynamics found in this paper could be of potential implication to the control methods of the drill string vibration.
Bai, Zheng-Jian; Wan, Qiu-Yue
2017-05-01
In this paper, we consider the partial quadratic eigenvalue assignment problem (PQEAP) in vibration by active feedback control. Based on the receptance measurements and system matrices, we propose a constructive method for solving PQEAP, where we only need to solve a small linear system and only a few undesired open-loop eigenvalues with associated eigenvectors are needed. Our method is designed for both single-input and multiple-input vibration controls of vibrating structures. The real form of our method is also presented. Numerical tests show that our method is effective for constructing a solution to PQEAP with both single-input and multiple-input vibration controls.
Eckart frame vibration-rotation Hamiltonians: Contravariant metric tensor
Pesonen, Janne, E-mail: janne.pesonen@helsinki.fi [Department of Chemistry, University of Helsinki, P.O. Box 55 (A.I. Virtasen aukio 1), Helsinki FIN-00014 (Finland)
2014-02-21
Eckart frame is a unique embedding in the theory of molecular vibrations and rotations. It is defined by the condition that the Coriolis coupling of the reference structure of the molecule is zero for every choice of the shape coordinates. It is far from trivial to set up Eckart kinetic energy operators (KEOs), when the shape of the molecule is described by curvilinear coordinates. In order to obtain the KEO, one needs to set up the corresponding contravariant metric tensor. Here, I derive explicitly the Eckart frame rotational measuring vectors. Their inner products with themselves give the rotational elements, and their inner products with the vibrational measuring vectors (which, in the absence of constraints, are the mass-weighted gradients of the shape coordinates) give the Coriolis elements of the contravariant metric tensor. The vibrational elements are given as the inner products of the vibrational measuring vectors with themselves, and these elements do not depend on the choice of the body-frame. The present approach has the advantage that it does not depend on any particular choice of the shape coordinates, but it can be used in conjunction with all shape coordinates. Furthermore, it does not involve evaluation of covariant metric tensors, chain rules of derivation, or numerical differentiation, and it can be easily modified if there are constraints on the shape of the molecule. Both the planar and non-planar reference structures are accounted for. The present method is particular suitable for numerical work. Its computational implementation is outlined in an example, where I discuss how to evaluate vibration-rotation energies and eigenfunctions of a general N-atomic molecule, the shape of which is described by a set of local polyspherical coordinates.
Elements of active vibration control for rotating machinery
Ulbrich, Heinz
1990-01-01
The success or failure of active vibration control is determined by the availability of suitable actuators, modeling of the entire system including all active elements, positioning of the actuators and sensors, and implementation of problem-adapted control concepts. All of these topics are outlined and their special problems are discussed in detail. Special attention is given to efficient modeling of systems, especially for considering the active elements. Finally, design methods for and the application of active vibration control on rotating machinery are demonstrated by several real applications.
Vibrational spectra, ab initio calculations and vibrational assignments of 3-butyn-1-ol
Nielsen, Claus J.; Horn, Anne; Klaeboe, Peter; Guirgis, Gamil A.
2008-08-01
The infrared spectra of 3-butyn-1-ol, HC tbnd CCH 2CH 2OH, have been recorded as a vapour in the range 3600-50 cm -1 and as a liquid between 3600 and 400 cm -1. Additional spectra of the alcohol isolated in an argon matrix at ca. 5 K were obtained and spectra were recorded after annealing to various temperatures between 10 and 35 K. Raman spectra of the liquid were recorded at room temperature and at various temperatures between 295 and 143 K. Spectra of an amorphous solid were recorded at 78 K. In spite of several attempts and many different annealing temperatures, the sample crystallized neither in the IR nor in the Raman cryostats. In the variable temperature Raman spectra, some bands of the liquid changed in relative intensity and were interpreted in terms of conformational equilibria between two of the five possible conformers. Complete assignments were made for all the bands of the most stable conformer gg, in which the OH group is approaching the triple bond, forming an intramolecular hydrogen bond. From various bands assigned to a second conformer aa, in which OH is oriented anti to the sbnd C tbnd C sbnd bond, or a third conformer ag, the conformational enthalpy difference was found to be Δ confH( ag-gg) = 0.9 kJ mol -1 in the liquid. The two highest energy conformers g'g and ag were not detected. Quantum-chemical calculations have been carried out at the MP2 and B3LYP levels with a variety of basis sets. The calculations revealed that gg was the low energy conformer and CBS-QB3 calculations suggested the gg conformer was more stable by 5.4 and 4.2 kJ mol -1 relative to ag and aa, respectively, in the vapour. Vibrational wavenumbers and infrared and Raman band intensities for the three low energy conformers are reported from B3LYP/cc-pVTZ calculations.
Piezoelectric rotational mixer based on a first bending vibration mode.
Mashimo, Tomoaki
2013-10-01
We propose a miniature piezoelectric mixer that can rotate a liquid inside a hole of several millimeters diameter. The mixer has dimensions 14 × 14 × 10 mm with a through-hole (7 mm), and piezoelectric elements bonded to its four identical sides. When the first bending vibration mode of the mixer is excited by ac voltages, rotational flow of liquid is generated by the rotation of an acoustic field (acoustic streaming) in the through-hole. This technology is useful in automating mixing processes such as the mixing by hand of a few drops of blood in medical testing. In this paper, we verify the driving principle experimentally and examine the characteristics of a prototype mixer, including the induced flow velocity, under changes of the amplitude and frequency of the applied voltages. A plastic test tube, used to prevent contamination, is inserted to the through-hole, and the liquid inside the tube is mixed by rotation of the acoustic field.
Co-Assignment of the Molecular Vibrational Frequencies in Different Electronic States
Panchenko, Yurii; Abramenkov, Alexander
2016-06-01
Ultrafast electron diffraction experimental data for the structural parameters of molecules in excited electronic states are comparatively uncommon, hence these parameters are largely unknown. However, because differences between the molecular geometries of excited and ground electronic states cause differences in their experimental vibrational spectra it is important to establish a correspondence between the molecular vibrational frequencies in the ground state and those of the excited state of interest. The correct co-assignment of the experimental vibrational frequencies between two different electronic states of a molecule may be determined by the analog of the Duschinsky matrix D. This matrix D is defined as D = (LI)-1LII where LI and LII are the matrices of the vibrational modes of the two states of the molecule under investigation. They are obtained by solving the vibrational problems in the I and II electronic states, respectively. Choosing the dominant elements in columns of the D matrix and permuting these columns to arrange these elements along the diagonal of the transformed matrix Dast makes it possible to establish the correct co-assignment of the calculated frequencies in the two electronic states. The rows of Dast are for the vibrations in the I electronic state, whereas the columns are for vibrations in the II electronic state. The results obtained may be tested by analogous calculations of Dast for isotopologues. The feasibility of co-assignments of the vibrational frequencies in the ground and T_1 and S_1 excited electronic states are demonstrated for trans-C_2O_2F_2. The analogs of the Duschinsky matrix Dast were used to juxtapose the vibrational frequencies of this molecule calculated at the CASPT2/cc-pVTZ level in the S_0, T_1 and S_1 states. F. Duschinsky, Acta Physicochim. URSS, 7(4), 551-566 (1937). Yu. N. Panchenko, Vibrational spectroscopy, 68, 236-240 (2013).
Vibration characteristics analysis of rotating shrouded blades with impacts
Ma, Hui; Xie, Fangtao; Nai, Haiqiang; Wen, Bangchun
2016-09-01
A dynamic model of rotating shrouded blades with impacts among adjacent shrouded blades is established considering the effects of the centrifugal stiffening, spin softening and Coriolis force, and the model is validated using finite element method. In the proposed model, the shrouded blade is simplified as a cantilever Euler-Bernoulli beam with a mass point at the free end, and the flexural dynamic stiffness of shrouded blade is selected as contact stiffness during collision. Based on the developed model, the effects of symmetric and asymmetric shroud gaps, rotational speeds, and aerodynamic force amplitudes on the dynamic characteristics of shrouded blades are analyzed through Newmark-β numerical method. The results indicate that (1) the vibro-impact responses of shrouded blades under some asymmetric gaps are more complicated than that under symmetric gap. (2) With the increase of rotational speed from 6000 to 10,000 rev/min, the system vibration experiences from period-three motion, through chaotic motion, finally to period-one motion during collision process because the increasing rotational speed changes the flexural dynamic stiffness of rotating blade. (3) The vibration displacements of shrouded blades increase linearly, and impact force increases linearly with the increase of aerodynamic force amplitude.
Sauer, S. P. A.; Paidarová, I.; Oddershede, J.
2011-01-01
The vibrational g factor, that is, the nonadiabatic correction to the vibrational reduced mass, of LiH has been calculated for internuclear distances over a wide range. Based on multiconfigurational wave functions with a large complete active space and an extended set of gaussian type basis...... functions, these calculations yielded also the rotational g factor, the electric dipolar moment, and its gradient with internuclear distance for LiH in its electronic ground state X (1)Sigma(+). The vibrational g factor g(v) exhibits a pronounced minimum near internuclear distance R = 3.65 x 10(-10) m...... state A (1)Sigma(+). The irreducible contribution g(r)(irr)(R) to the rotational g factor increases monotonically over the calculated domain, whereas the irreducible contribution g(v)(irr)(R) to the vibrational g factor has a minimum at the same location as that of g(v) itself. From these calculated...
Vibrational and Rotational Spectroscopy of CD_2H^+
Asvany, Oskar; Jusko, Pavol; Brünken, Sandra; Schlemmer, Stephan
2016-06-01
The lowest rotational levels (J=0-5) of the CD_2H^+ ground state have been probed by high-resolution rovibrational and pure rotational spectroscopy in a cryogenic 22-pole ion trap. For this, the ν_1 rovibrational band has been revisited, detecting 107 transitions, among which 35 are new. The use of a frequency comb system allowed to measure the rovibrational transitions with high precision and accuracy, typically better than 1 MHz. The high precision has been confirmed by comparing combination differences in the ground and vibrationally excited state. For the ground state, this allowed for equally precise predictions of pure rotational transitions, 24 of which have been measured directly by a novel IR - mm-wave double resonance method. M.-F. Jagod et al, J. Molec. Spectrosc. 153, 666, 1992 S. Gartner et al, J. Phys. Chem. A 117, 9975, 2013
Bağlayan, Özge; Kaya, Mehmet Fatih; Güneş, Esma; Şenyel, Mustafa
2016-10-01
FT-IR and FT-Raman spectra of 1-butylpiperazine (1bpa) were experimentally recorded in the region of 4000-10 cm-1 and 4000-100 cm-1, respectively. The optimized geometric parameters, conformational equilibria, normal mode frequencies and corresponding vibrational assignments of 1bpa (C8H18N2) are theoretically examined by means of B3LYP hybrid density functional theory (DFT) method together with 6-31++G(d,p) basis set. Also, reliable conformational investigation and vibrational assignments have been performed by the potential energy surface (PES) and potential energy distribution (PED) analysis, respectively. Calculations are made for four possible conformations. According to the experimental and theoretical data, density functional B3LYP method provides reliable results for predicting vibrational wavenumbers and equatorial-equatorial conformer is considered to be the most stable form of 1bpa.
Vibrational Spectra, Assignments and Ab initio/DFT Analysis for 2-Methyl-3-nitrophenyl isocyanate
Prasannakumar, Sushanti; Yenagi, Jayashree; Tonannavar, J.
2008-11-01
The FT-IR (4000-400 cm-1) and Raman (3200-100 cm-1) spectral measurements have been made for 2-Methyl-3-nitrophenyl isocyanate. Electronic energy, optimized geometry and harmonic vibrational spectra have been computed using ab initio and DFT methods, namely, at RHF/6-311G* and B3LYP/6-311G* levels of theory. The methyl, nitro and isocyanate vibrations observed in their characteristic regions, have been accurately computed by the B3LYP/6-311G* level. Computed low frequencies have been assigned to out-of-plane, wagging and torsional vibrations of these groups. A complete assignment of the observed as well as computed spectra has been proposed.
The Astrophysical Weeds: Rotational Transitions in Excited Vibrational States
Alonso, José L.; Kolesniková, Lucie; Alonso, Elena R.; Mata, Santiago
2017-06-01
The number of unidentified lines in the millimeter and submillimeter wave surveys of the interstellar medium has grown rapidly. The major contributions are due to rotational transitions in excited vibrational states of a relatively few molecules that are called the astrophysical weeds. necessary data to deal with spectral lines from astrophysical weeds species can be obtained from detailed laboratory rotational measurements in the microwave and millimeter wave region. A general procedure is being used at Valladolid combining different time and/or frequency domain spectroscopic tools of varying importance for providing the precise set of spectroscopic constants that could be used to search for this species in the ISM. This is illustrated in the present contribution through its application to several significant examples. Fortman, S. M., Medvedev, I. R., Neese, C.F., & De Lucia, F.C. 2010, ApJ,725, 1682 Rotational Spectra in 29 Vibrationally Excited States of Interstellar Aminoacetonitrile, L. Kolesniková, E. R. Alonso, S. Mata, and J. L. Alonso, The Astrophysical Journal Supplement Series 2017, (in press).
Rotational Laser Cooling of Vibrationally and Translationally Cold Molecular Ions
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...... of a new technique for laser-induced rotational ground-state cooling of vibrationally and translationally cold MgH+ ions [10]. The scheme is based on excitation of a single rovibrational transition [11], and it should be generalizable to any diatomic polar molecular ion, given appropriate mid...
Vibrational motions in rotating nuclei studied by Coulomb excitations
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)
Rotational spectra of HCCCN in some excited vibrational states
Yamada, Koichi M. T.; Creswell, R. A.
1986-04-01
The rotational spectra have been measured up to 220 GHz for HCCCN in excited vibrational states up to about 1000 cm -1; the states of ( v4, v5, v6, v7) = (0, 0, 0, 1), (0, 0, 0, 2), (0, 0, 0, 3), (0, 0, 0, 4), (0, 0, 1, 0), (0, 0, 1, 1), (0, 0, 1, 2), (0, 0, 2, 0), (0, 1, 0, 0), (0, 1, 0, 1), (1, 0, 0, 0), and (1, 0, 0, 1). Accurate molecular constants have been determined using an effective Hamiltonian newly proposed by K. M. T. Yamada, F. W. Birss, and M. R. Aliev ( J. Mol. Spectrosc.112, 347-356 (1985). By analyzing the anharmonic resonances, the unperturbed rotational constants for the v4 = 1 and for the v5 = 1 states were obtained as 4537.958(15) and 4550.6218(35) MHz, respectively.
Rotational laser cooling of vibrationally and translationally cold molecular ions
Staanum, Peter; Højbjerre, Klaus; Skyt, Peter Sandegaard
2010-01-01
-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...... rovibrational transition 13, 14 . A nearly 15-fold increase in the rotational ground-state population of the X 1Σ+ electronic ground-state potential has been obtained. The resulting ground-state population of 36.7±1.2% is equivalent to that of a thermal distribution at about 20 K. The obtained cooling results...
Esselman, Brian J.; Amberger, Brent K.; Shutter, Joshua D.; Daane, Mitchell A.; Stanton, John F.; Woods, R. Claude; McMahon, Robert J.
2013-12-01
The rotational spectrum of pyridazine (o-C4H4N2), the ortho disubstituted nitrogen analog of benzene, has been measured and analyzed in the gas phase. For the ground vibrational state of the normal isotopolog, over 2000 individual rotational transitions have been identified between 238 and 360 GHz and have been fit to 13 parameters of a 6th-order centrifugal distortion Hamiltonian. All transitions in this frequency region can now be predicted from this model to near experimental accuracy, i.e., well enough for the purpose of any future radio-astronomical search for this species. Three isotopologs, [3-13C]-C4H4N2, [4-13C]-C4H4N2, and [1-15N]-C4H4N2, have been detected in natural abundance, and several hundred lines have been measured for each of these species and fit to 6th-order Hamiltonians. Ten additional isotopologs were synthesized with enhanced deuterium substitution and analyzed to allow for a complete structure determination. The equilibrium structure (Re) of pyridazine was obtained by correcting the experimental rotational constants for the effects of vibration-rotation coupling using interaction constants predicted from CCSD(T) calculations with an ANO0 basis set and further correcting for the effect of electron mass. The final Re structural parameters are determined with excellent accuracy, as evidenced by their ability to predict 28 independent moments of inertia (Ia and Ib for 14 isotopologs) very well from 9 structural parameters. The rotational spectra of the six lowest-energy fundamental vibrational satellites of the main isotopolog have been detected. The rotational spectra of the five lowest-energy vibrational satellites have been assigned and fit to yield accurate rotational and distortion constants, while the fit and assignment for the sixth is less complete. The resultant vibration-rotation interaction (α) constants are found to be in excellent agreement with ones predicted from coupled-cluster calculations, which proved to be the key to
Band head spin assignment of Tl isotopes of superdeformed rotational bands
Goel, Alpana; Nair, Uma; Yadav, Archana
2014-09-01
The Variable Moment of Inertia (VMI) model is proposed for the assignment of band head spin of super deformed (SD) rotational bands, which in turn is helpful in the spin prediction of SD bands. The moment of inertia and stiffness parameter (C), were calculated by fitting the proposed transition energies. The calculated transition energies are highly dependent on the prescribed spins. The calculated and observed transition energies agree well when an accurate band head spin (I 0) is assigned. The results are in good agreement with other theoretical results reported in literature. In this paper, we have reported the band head spin value 16 rotational band of super deformed Tl isotopes.
Velicka, M.; Radzvilaite, M.; Ceponkus, J.; Urboniene, V.; Pucetaite, M.; Jankevicius, F.; Steiner, G.; Sablinskas, V.
2017-02-01
Surface enhanced Raman scattering (SERS) spectroscopy is a useful method for detection of trace amounts of molecules. It has already been successfully implemented for detection of explosives, food additives, biomarkers in blood or urine, etc. In the last decade, SERS spectroscopy was introduced into the field of health sciences and has been especially focused on early disease detection. In the recent years, application of SERS spectroscopy for detection of various types of human cancerous tissues emerged. Furthermore, SERS spectroscopy of extracellular fluid shows great potential for the differentiation of normal and cancerous tissues; however, due to high variety of molecules present in such biological samples, the experimental spectrum is a combination of many different overlapping vibrational spectral bands. Thus, precise assignment of these bands to the corresponding molecular vibrations is a difficult task. In most cases, researchers try to avoid this task satisfying just with tentative assignment. In this study, low temperature SERS measurements of extracellular fluid of cancerous and healthy kidney tissue samples were carried out in order to get a deeper understanding of the nature of vibrational spectral bands present in the experimental spectrum. The SERS spectra were measured in temperature range from 300 K down to 100 K. SERS method was implemented using silver nanoparticle colloidal solution. The results of the low temperature SERS experiment were analysed and compared with the results of theoretical calculations. The analysis showed that the SERS spectrum of extracellular fluid of kidney tissue is highly influenced by the vibrational bands of adenine and Lcystine molecules.
Quadratic partial eigenvalue assignment problem with time delay for active vibration control
Pratt, J. M.; Singh, K. V.; Datta, B. N.
2009-08-01
Partial pole assignment in active vibration control refers to reassigning a small set of unwanted eigenvalues of the quadratic eigenvalue problem (QEP) associated with the second order system of a vibrating structure, by using feedback control force, to suitably chosen location without altering the remaining large number of eigenvalues and eigenvectors. There are several challenges of solving this quadratic partial eigenvalue assignment problem (QPEVAP) in a computational setting which the traditional pole-placement problems for first-order control systems do not have to deal with. In order to these challenges, there has been some work in recent years to solve QPEVAP in a computationally viable way. However, these works do not take into account of the practical phenomenon of the time-delay effect in the system. In this paper, a new "direct and partial modal" approach of the quadratic partial eigenvalue assignment problem with time-delay is proposed. The approach works directly in the quadratic system without requiring transformation to a standard state-space system and requires the knowledge of only a small number of eigenvalues and eigenvectors that can be computed or measured in practice. Two illustrative examples are presented in the context of active vibration control with constant time-delay to illustrate the success of our proposed approach. Future work includes generalization of this approach to a more practical complex time-delay system and extension of this work to the multi-input problem.
A Study on the Construction Plan for Vibration Analysis System of HANARO Rotating Machinery
Ryu, Jeong Soo; Yoon, Doo Byung; Lee, Jung Hee; Jung, Hoan Sung
2005-10-15
The objective of this study is to establish a construction plan for vibration analysis system of HANARO's rotating machinery. To achieve this purpose, as a first step, the references related to the vibration analysis system for the rotating machinery were investigated. In addition, to verify the possibility of condition monitoring of the pumps, vibration signals obtained from the vibration monitoring system were analyzed. The results show that using the accelerometers mounted on the bearing locations of the pumps can monitor the current status of the pump such as unbalance, misalignment, and bearing condition. Based on the results of this study, the construction plans for the vibration analysis system of HANARO have been established. The hardware of the vibration analysis system will be installed by the end of this year. It is expected that the developed vibration analysis system can be utilized for the realization of the preventive maintenance of the HANARO rotating machinery.
Vibrational assignment and vibronic interaction for NO3 in the ground electronic state
Hirota, Eizi
2015-04-01
Two important problems exist for the NO3 free radical. One is the frequency of the degenerate N-O stretching mode ν3. It has been assigned to a band at 1492 cm-1 (Assignment I), whereas Stanton calculated it by an ab initio MO method to be around 1000 cm-1 (Assignment II). The second concerns an anomalous ν4 progression, which appeared in the photoelectron spectra of the NO3 anion and was accounted for by Herzberg-Teller (H-T) mechanism, but the interaction parameter derived was too large. The present study critically examines Assignment II and the H-T vibronic interaction model against the results of high-resolution infrared (IR) spectroscopy supplemented with dispersed fluorescence (DF), and concludes Assignment I to be correct and the H-T mechanism to be complemented by a new vibronic interaction model, based upon the observations: (1) Stanton's ab initio MO ν3 appeared in neither IR nor DF spectra, (2) only one A-E type subband was present in the Z-ν4 hot band (Z denotes the upper state of the 1492 cm-1 band), at variance with the two predicted by Assignment II, (3) the ℓ-type doubling constant and the first-order Coriolis coupling constant derived for the Z state by assuming Assignment II were not acceptable, and (4) anomalous features expected from the H-T vibronic interaction model for the ν4 fundamental state were not observed at all. Infrared spectroscopic results on a few 2E‧ degenerate states indicated that the first-order Coriolis coupling constant and the effective spin-orbit interaction constant were closely correlated, suggesting that the unpaired electron azimuthal motion was affected much by that of the degenerate vibrational mode. This sort of vibronic interaction has been well known for linear polyatomic free radicals in 2Σ electronic states with a bending mode singly excited. A similar vibronic interaction should be present also in symmetric-top free radicals, where a degenerate vibrational mode is singly excited. However, few examples
Reactivity, vibrational spectroscopy, internal rotation and thermochemical aspects of methylarsine
Viana, Rommel B.
2017-01-01
The aim of this investigation was to perform a characterization of the spectroscopic and thermodynamic properties of methylarsine (CH3AsH2). Post-Hartree-Fock, 29 DFT methods and eight different composite methodologies were employed in these analyses. A comparison between harmonic and anharmonic frequency accuracies in reproducing the observable frequencies was performed here. In addition, the CH3AsH2 → CH2AsH3 isomerization barrier energy was estimated in 100 kcal mol- 1, whereas the H2-release routes barrier heights were in the 45-107 kcal mol- 1 range. A rate constant of 10- 66 s- 1 was predicted regarding the isomerization route, while the CH2AsH3 hydrogen elimination mechanism is faster than the methylarsine one. The transition state structure of the CH3AsH2 internal rotational barrier energy varied between 1.0 and 1.4 kcal mol- 1. For the CH2AsH3 internal rotation the estimated barrier heights varied 0.6-2.5 kcal mol- 1. The adiabatic ionization energy and the heat of formation each structure was also calculated here. Table S2 Mean absolute error (MAE, in cm- 1) based in the harmonic frequencies calculated for each method in the prediction of the methylarsine experimental vibrational modes. Table S3 Calculated harmonic (ν, in cm- 1) and anharmonic (ω, in cm- 1) vibrational frequencies in reproducing the methylarsine observed frequencies using the cc-pVTZ basis sets. Table S4. Calculated harmonic (ZPVEHARM, in kcal mol- 1) and anharmonic (ZPVEANHARM, in kcal mol- 1) methylarsine zero-point vibrational energy values (ZPVE) and the difference (∆ZPVE) between both values. Table S5. Arsenic-Carbon bond order indexes for each molecule. Table S6 Properties at As-C bond critical points (BCPs) as electronic charge density [ρ(r)] and its Laplacian [∇2ρ(r)], total energy density [H(r)], ellipticity (ε) and the relationship between local potential energy and local energy density [V(r)/G(r)]. Table S7 Carbon [q(C)] and arsenic [q(As)] atomic charge distribution
Ignatyev, Igor S; Partal, F; López González, J J; Sundius, Tom
2004-04-01
The assignment of the SiOH group vibrations of trimethylsilanol, which is still controversial, is proposed. This assignment is based on theoretical B3LYP force field scaled using the constants of the (CH3)3Si group optimized to fit experimental vibrational frequencies of (CH3)3SiF and (CD3)3SiF molecules as well as the OH stretching scale factor from methanol. The ab initio force field defined in this way gives a good agreement of the theoretical vibrational frequencies of trimethylsilanol with the positions of IR and Raman bands observed in the gas phase. This force field predicts the greatest contribution of the delta SiOH coordinates to the vibration with frequency of 804 cm(-1). The elimination of the coupling of the SiOH deformation with methyl rocking modes by the normal coordinate treatment of (CD3)3SiOH gives 832 cm(-1) for silanol deformation which is in a good agreement with the 834 cm(-1) value proposed earlier for the bending mode of free silanol groups. The geometry and force field of the open chain H3SiOH trimer is computed to model the change of the delta SiOH frequencies upon formation of the hydrogen-bonded polymers. This model predicts a significant shift of SiOH bending frequencies to the 1000-1200 cm(-1) range while those of SiOD to the 800-850 cm(-1) range. These predictions allow us to ascribe the 1087 cm(-1) band observed in the IR spectrum of crystalline (CH3)3SiOH and the Raman 775 cm(-1) band of the liquid (CH3)3SiOD to deformations of the hydrogen-bonded silanol groups. Copyright 2003 Elsevier B.V.
Dai, Peng; Jiang, Nan; Tan, Ren-Xiang
2016-01-01
Elucidation of absolute configuration of chiral molecules including structurally complex natural products remains a challenging problem in organic chemistry. A reliable method for assigning the absolute stereostructure is to combine the experimental circular dichroism (CD) techniques such as electronic and vibrational CD (ECD and VCD), with quantum mechanics (QM) ECD and VCD calculations. The traditional QM methods as well as their continuing developments make them more applicable with accuracy. Taking some chiral natural products with diverse conformations as examples, this review describes the basic concepts and new developments of QM approaches for ECD and VCD calculations in solution and solid states.
Højbjerre, Klaus; Hansen, Anders Kragh; Skyt, Peter Sandegaard
2009-01-01
and vibrationally cold MgH+ ions are presented, with and without the optical pumping laser being present. While rotational cooling is as yet not evident, first results showed evidence of a change in the rotational distribution in the presence of the optical pumping laser.......The first steps toward the implementation of a simple scheme for rotational cooling of MgH+ ions based on rotational state optical pumping is considered. The various aspects of such an experiment are described in detail, and the rotational state-selective dissociation spectra of translationally...
Klaassen, Joshua J; Darkhalil, Ikhlas D; Deodhar, Bhushan S; Gounev, Todor K; Gurusinghe, Ranil M; Tubergen, Michael J; Groner, Peter; Durig, James R
2013-08-01
The FT-microwave spectrum of cyclobutylcarboxylic acid chloride, c-C4H7C(O)Cl, has been recorded and 153 transitions for the (35)Cl and (37)Cl isotopologues have been assigned for the gauche-equatorial (g-Eq) conformation. The ground state rotational constants were determined for (35)Cl [(37)Cl]: A = 4349.8429(25) [4322.0555(56)] MHz, B = 1414.8032(25) [1384.5058(25)] MHz, and C = 1148.2411(25) [1126.3546(25)] MHz. From these rotational constants and ab initio predicted parameters, adjusted r0 parameters are reported with distances (Å) rCα-C = 1.491(4), rC═O = 1.193(3), rCα-Cβ = 1.553(4), rCα-Cβ' = 1.540(4), rCγ-Cβ = 1.547(4), rCγ-Cβ' = 1.546(4), rC-Cl = 1.801(3) and angles (deg) τCγCβCβ'Cα = 30.9(5). Variable temperature (-70 to -100 °C) infrared spectra (4000 to 400 cm(-1)) were recorded in liquid xenon and the g-Eq conformer was determined the most stable form, with enthalpy differences of 91 ± 9 cm(-1) (1.09 ± 0.11 kJ/mol) for the gauche-axial (g-Ax) form and 173 ± 17 cm(-1) (2.07 ± 0.20 kJ/mol) for the trans-equatorial (t-Eq) conformer. The relative amounts at ambient temperature are 54% g-Eq, 35 ± 1% g-Ax, and 12 ± 1% t-Eq forms. Vibrational assignments have been provided for the three conformers and theoretical calculations were carried out. The results are discussed and compared to corresponding properties of related molecules.
Model of Head-Positioning Error Due to Rotational Vibration of Hard Disk Drives
Matsuda, Yasuhiro; Yamaguchi, Takashi; Saegusa, Shozo; Shimizu, Toshihiko; Hamaguchi, Tetsuya
An analytical model of head-positioning error due to rotational vibration of a hard disk drive is proposed. The model takes into account the rotational vibration of the base plate caused by the reaction force of the head-positioning actuator, the relationship between the rotational vibration and head-track offset, and the sensitivity function of track-following feedback control. Error calculated by the model agrees well with measured error. It is thus concluded that this model can predict the data transfer performance of a disk drive in read mode.
A study of internal rotations and vibrational spectra of oxiranemethanol ( glycidol)
Badawi, Hassan M.; Ali, Shaikh A.
2009-10-01
The conformational stability and the C-O and O-H internal rotations in oxiranemethanol were investigated at the DFT-B3LYP/6-311G**, MP2/6-311G** and MP4(SDQ)/6-311G** levels of theory. Three minima were predicted in the CCOH potential energy scans of the molecule to have relative energies of about 2 kcal/mol or less and all were calculated to have real frequencies upon full optimization of structural parameters at the DFT and the MP2 levels of calculations. The Cg1 ( H bond inner) conformation was predicted to be the lowest energy conformation for oxiranemethanol in excellent agreement with an earlier microwave study. The equilibrium mixture was calculated from Gibb's free-energy changes to be about 79% Cg1, 17 % G1g and 3% Gg1 at the B3LYP/6-311G** level and about 87% Cg1, 11 % G1g and 2% Gg1 at the MP2/6-311G** level for oxiranemethanol at 298.15 K. No conclusive evidence was obtained for the presence of high-energy form in the liquid phase of oxiranemethanol. The vibrational frequencies of oxiranemethanol in its three stable forms were computed at the B3LYP level and complete vibrational assignments were made for the lowest energy Cg1 form on basis of calculated and experimental data of the molecule.
Palazzolo, Alan B.; Tang, Punan; Kim, Chaesil; Manchala, Daniel; Barrett, Tim; Kascak, Albert F.; Brown, Gerald; Montague, Gerald; Dirusso, Eliseo; Klusman, Steve
1994-01-01
This paper contains a summary of the experience of the authors in the field of electromechanical modeling for rotating machinery - active vibration control. Piezoelectric and magnetic bearing actuator based control are discussed.
On the Use of Quantum Algebras in Rotation-Vibration Spectroscopy
1995-01-01
A two-parameter deformation of the Lie algebra u$_2$ is used, in conjunction with the rotor system and the oscillator system, to generate a model for rotation-vibration spectroscopy of molecules and nuclei.
Molecular photoionization as a probe of vibrational{endash}rotational{endash}electronic correlations
Rao, R.M. [Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana 70803 (United States); Poliakoff, E.D. [Department of Chemistry and Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana 70803 (United States); Wang, K.; McKoy, V. [Arthur Amos Noyes Laboratory of Chemical Physics, California Institute of Technology, Pasadena, California 91125 (United States)
1996-06-01
We determine the rotationally state-resolved 2{sigma}{sub {ital u}}{sup {minus}1} photoionization of N{sub 2} into alternative vibrational channels as a function of energy over a 200 eV range. Experiment and theory reveal that Cooper minima highlight the coupling between electronic, vibrational, and rotational degrees of freedom over this very wide range. {copyright} {ital 1996 American Institute of Physics.}
Park, G Barratt; Jiang, Jun; Saladrigas, Catherine A; Field, Robert W
2016-04-14
The C̃ (1)B2 state of SO2 has a double-minimum potential in the antisymmetric stretch coordinate, such that the minimum energy geometry has nonequivalent SO bond lengths. However, low-lying levels with odd quanta of antisymmetric stretch (b2 vibrational symmetry) have not previously been observed because transitions into these levels from the zero-point level of the X̃ state are vibronically forbidden. We use IR-UV double resonance to observe the b2 vibrational levels of the C̃ state below 1600 cm(-1) of vibrational excitation. This enables a direct characterization of the vibrational level staggering that results from the double-minimum potential. In addition, it allows us to deperturb the strong c-axis Coriolis interactions between levels of a1 and b2 vibrational symmetry and to determine accurately the vibrational dependence of the rotational constants in the distorted C̃ electronic state.
Park, G. Barratt; Jiang, Jun; Saladrigas, Catherine A.; Field, Robert W.
2016-04-01
The C ˜ 1B2 state of SO2 has a double-minimum potential in the antisymmetric stretch coordinate, such that the minimum energy geometry has nonequivalent SO bond lengths. However, low-lying levels with odd quanta of antisymmetric stretch (b2 vibrational symmetry) have not previously been observed because transitions into these levels from the zero-point level of the X ˜ state are vibronically forbidden. We use IR-UV double resonance to observe the b2 vibrational levels of the C ˜ state below 1600 cm-1 of vibrational excitation. This enables a direct characterization of the vibrational level staggering that results from the double-minimum potential. In addition, it allows us to deperturb the strong c-axis Coriolis interactions between levels of a1 and b2 vibrational symmetry and to determine accurately the vibrational dependence of the rotational constants in the distorted C ˜ electronic state.
Afifi, Mahmoud S; Farag, Rabei S; Shaaban, Ibrahim A; Wilson, Lee D; Zoghaib, Wajdi M; Mohamed, Tarek A
2013-07-01
The infrared (4000-200 cm(-1)) spectrum for 4-amino-5-pyrimidinecarbonitrile (APC, C5H4N4) was acquired in the solid phase. In addition, the (1)H and (13)C NMR spectra of APC were obtained in DMSO-d6 along with its mass spectrum. Initially, six isomers were hypothesized and then investigated by means of DFT/B3LYP and MP2(full) quantum mechanical calculations using a 6-31G(d) basis set. Moreover, the (1)H and (13)C NMR chemical shifts were predicted using a GIAO approximation at the 6-311+G(d,p) basis set and the B3LYP method with (and without) solvent effects using PCM method. The correlation coefficients showed good agreement between the experimental/theoretical chemical shift values of amino tautomers (1 and 2) rather than the eliminated imino tautomers (3-6), in agreement with the current quantum mechanical calculations. Structures 3-6 are less stable than the amino tautomers (1 and 2) by about 5206-8673 cm(-1) (62.3-103.7 kJ/mol). The MP2(full)/6-31G(d) computational results favor the amino structure 1 with a pyramidal NH2 moiety and calculated real vibrational frequencies, however; structure 2 is considered a transition state owing to the calculated imaginary frequency. It is worth mentioning that, the calculated structural parameters suggest a strong conjugation between the amino nitrogen and pyrimidine ring. Aided by frequency calculations, normal coordinate analysis, force constants and potential energy distributions (PEDs), a complete vibrational assignment for the observed bands is proposed herein. Finally, NH2 internal rotation barriers for the stable non-planar isomer (1) were carried out using MP2(full)/6-31G(d) optimized structural parameters. Our results are discussed herein and compared to structural parameters for similar molecules whenever appropriate.
Cases of coupled vibrations and prametric instability in rotating machines
Luneno, Jean-Claude
2012-01-01
The principal task in this research project was to analyse the causes and consequences of coupled vibrations and parametric instability in hydropower rotors; where both horizontal and vertical machines are involved. Vibration is a well-known undesirable behavior of dynamical systems characterised by persistent periodic, quasi-periodic or chaotic motions. Vibrations generate noise and cause fatigue, which initiates cracks in mechanical structures. Motions coupling can in some cases augment the...
Thaunay, Florian; Dognon, Jean-Pierre; Ohanessian, Gilles; Clavaguéra, Carine
2015-10-21
The calculation of infrared spectra by molecular dynamics simulations based on the AMOEBA polarizable force field has recently been demonstrated [Semrouni et al., J. Chem. Theory Comput., 2014, 10, 3190]. While this approach allows access to temperature and anharmonicity effects, band assignment requires additional tools, which we describe in this paper. The Driven Molecular Dynamics approach, originally developed by Bowman, Kaledin et al. [Bowman et al. J. Chem. Phys., 2003, 119, 646, Kaledin et al. J. Chem. Phys., 2004, 121, 5646] has been adapted and associated with AMOEBA. Its advantages and limitations are described. The IR spectrum of the Ac-Phe-Ala-NH2 model peptide is analyzed in detail. In addition to differentiation of conformations by reproducing frequency shifts due to non-covalent interactions, DMD allows visualizing the temperature-dependent vibrational modes.
Yamada, Osamu; Hiura, Hidehumi; Igarashi, Takashi; Kaneko, Norio; Takahashi, Hiroaki
By comparison of the infrared spectra of S-methyl-, S-ethyl- and S-isopropyidithizones in the solid state, the configuration-sensitive i.r. bands have been obtained for the trans-syn-s-trans and trans-anti-s-trans configurations with respect to the NN, CN and CN bonds of the formazan skeleton. The vibrational assignment of S-methyldithizone has been made based on the frequency shifts on isotopic substitutions: 1,5- 15N- and 2,4- 15N- substitutions, deuterium substitutions of the methyl group, phenyl groups and NH group, and deuterium substitutions of both phenyl and NH groups.
Shaaban, Ibrahim A.; Karoyo, Abdalla; Wilson, Lee D.; Mohamed, Tarek A.
2017-08-01
The Raman spectrum (3700-100 cm- 1) of meso-2,3-Dimercaptosuccinic acid (meso-DMSA; C4H6O4S2) was recorded in the solid phase using 514.5 and 785 nm excitation lines. Whereas, the DRIFT spectrum (4000-400 cm- 1) of the sample powdered in KBr was obtained. Moreover, DFT-B3LYP/6-31G(d) geometry optimization and frequency calculations were carried out for centrosymmetric trans (Ci), gauche (C1; G+/G-) and eclipsed (Cs; Ef and C1; E+/E-) rotational isomers in favor of a trans conformation, the least energy with real frequencies. However, other conformers were found at either local minima or local maxima as a result of the rotation of carboxyl, hydroxyl and thiol groups according to a potential energy surface scan. Moreover, an imaginary wavenumber was predicted; therefore, they are considered transition states. On the other hand, the mass spectrum of the sample dissolved in an acetonitrile/methanol mixture reveal 4-6% dimer through intermolecular hydrogen bonding interactions via the dicarboxylic groups. Therefore, we have modeled the complex structure obeying Ci restricted symmetry for an isolated dimer unit using DFT-B3LYP/6-31G(d) and for two molecules per unit cell in the solid phase implementing DFT-PBE functional. Thus, the meso-DMSA forms long strands in which individual molecules are bonded together at each termini through hydrogen bonding. Aided by normal coordinate analysis, complete vibrational assignments were provided herein which support Ci configuration of meso-DMSA in the solid state which found consistent with the observed broadening, composite, split bands, and the mutual exclusion rule.
On gyroscopic effects in vibrating and axially rotating solid and annular discs
Joubert, SV
2007-05-01
Full Text Available , such as cylindrical, hemispherical and planar circular disc rotational sensors. The model of a thin circular disc vibrating in its plane and subjected to inertial rotation is considered. The dynamics of the disc gyroscope are considered in terms of linear elasticity...
Microscopic derivation of nuclear rotation-vibration model, axially symmetric case
Gulshani, Parviz
2015-01-01
We derive from first principles the successful phenomenological hydrodynamic model of Bohr-Davydov-Faessler-Greiner for rotation-vibration motion of an axially symmetric deformed nucleus. The derivation is not limited to small oscillation amplitude, and provides microscopic expressions for the interaction operators among the rotation, vibration, and intrinsic motions, for the moment of inertia, vibration mass, and for the deformation variables. The method uses canonical transformations to collective co-ordinates, followed by a constrained variational method, with the associated constraints imposed on the wavefunction rather than on the particle co-ordinates. The approach yields three self-consistent, time-reversal invariant, cranking-type Schrodinger equations for the rotation-vibration and intrinsic motions, and a self-consistency equation. For deformed harmonic oscillator mean-field potentials, these equations are solved in closed forms for the energies, moments of inertia, quadrupole moments and transition...
Tuned liquid column dampers for mitigation of edgewise vibrations in rotating wind turbine blades
Zhang, Zili; Basu, Biswajit; Nielsen, Søren R.K.
2015-01-01
, with the consideration of both the space limitation inside the blade and the constraint of the liquid motion. The edgewise modal load for the 2-DOF model has been calculated from a more sophisticated 13-DOF aeroelastic wind turbine model, which includes the coupling of the blade-tower-drivetrain vibration......Edgewise vibrations in wind turbine blades are lightly damped, and large amplitude vibrations induced by the turbulence may significantly shorten the fatigue life of the blade. This paper investigates the performance of tuned liquid column dampers (TLCDs) for mitigating edgewise vibrations...... in rotating wind turbine blades. Normally, the centrifugal acceleration at the outboard portion of a rotating blade can reach to a magnitude of 7–8 g, which makes it possible to use a TLCD with a very small mass for suppressing edgewise vibrations effectively. The parameters of the TLCD to be optimized...
Detecting Nano-Scale Vibrations in Rotating Devices by Using Advanced Computational Methods
Raúl M. del Toro
2010-05-01
Full Text Available This paper presents a computational method for detecting vibrations related to eccentricity in ultra precision rotation devices used for nano-scale manufacturing. The vibration is indirectly measured via a frequency domain analysis of the signal from a piezoelectric sensor attached to the stationary component of the rotating device. The algorithm searches for particular harmonic sequences associated with the eccentricity of the device rotation axis. The detected sequence is quantified and serves as input to a regression model that estimates the eccentricity. A case study presents the application of the computational algorithm during precision manufacturing processes.
Radi, P.P.; Tulej, M.; Knopp, G.; Beaud, P.; Gerber, T.
2004-03-01
Stimulated emission pumping by applying two-color resonant four-wave mixing is used to measure rotationally resolved spectra of the HCO (0,0,0) B {sup 2}A' - (0,3,1) X {sup 2}A' transition. The formyl radical is produced by photodissociation of formaldehyde at 31710.8 cm{sup -1} under thermalized conditions in a low pressure cell. In contrast to the highly congested one-color spectrum of HCO at room temperature, the doubleresonance method yields well isolated transitions which are assigned unambiguously due to intermediate level labeling. 89 rotational transitions have been assigned and yield accurate rotational constants for the vibrationally excited (0,3,1) band of the electronic ground state X {sup 2}A' of HCO. The determined rotational constant A = 25.84{+-}0.01 cm-1 is considerably higher than that for the vibrationless ground state and reflects the structural change due to excitation of the bending mode of the formyl radical. (author)
Yang, Qi; Deng, Bin; Wang, Hongqiang; Qin, Yuliang
2017-07-01
Rotation is one of the typical micro-motions of radar targets. In many cases, rotation of the targets is always accompanied with vibrating interference, and it will significantly affect the parameter estimation and imaging, especially in the terahertz band. In this paper, we propose a parameter estimation method and an image reconstruction method based on the inverse Radon transform, the time-frequency analysis, and its inverse. The method can separate and estimate the rotating Doppler and the vibrating Doppler simultaneously and can obtain high-quality reconstructed images after vibration compensation. In addition, a 322-GHz radar system and a 25-GHz commercial radar are introduced and experiments on rotating corner reflectors are carried out in this paper. The results of the simulation and experiments verify the validity of the methods, which lay a foundation for the practical processing of the terahertz radar.
Meninno, Sara; Rizzo, Paola; Abbate, Sergio; Longhi, Giovanna; Mazzeo, Giuseppe; Monaco, Guglielmo; Lattanzi, Alessandra; Zanasi, Riccardo
2016-02-01
Density functional theory calculation of the vibrational circular dichroism spectrum was used to assign the absolute configuration of an all-carbon quaternary β-stereocenter of a γ-butyrolactone recently synthesized through an asymmetric organocatalytic tandem aldol/lactonization sequence. Comparison with the experimental spectrum is satisfactory, on account of the fact that spectroscopic features are weak due to the presence of multiple conformers. As a result, the (R) absolute configuration was assigned to the (+) optical isomer.
Vibrational Suspension of Light Sphere in a Tilted Rotating Cylinder with Liquid
Victor G. Kozlov
2014-01-01
Full Text Available The dynamics of a light sphere in a quickly rotating inclined cylinder filled with liquid under transversal vibrations is experimentally investigated. Due to inertial oscillations of the sphere relative to the cavity, its rotation velocity differs from the cavity one. The intensification of the lagging motion of a sphere and the excitation of the outstripping differential rotation are possible under vibrations. It occurs in the resonant areas where the frequency of vibrations coincides with the fundamental frequency of the system. The position of the sphere in the center of the cylinder could be unstable. Different velocities of the sphere are matched with its various quasistationary positions on the axis of rotating cavity. In tilted rotating cylinder, the axial component of the gravity force appears; however, the light sphere does not float to the upper end wall but gets the stable position at a definite distance from it. It makes possible to provide a vibrational suspension of the light sphere in filled with liquid cavity rotating around the vertical axis. It is found that in the wide range of the cavity inclination angles the sphere position is determined by the dimensionless velocity of body differential rotation.
Piezoelectric pushers for active vibration control of rotating machinery
Palazzolo, A. B.; Lin, R. R.; Alexander, R. M.; Kascak, A. F.; Montague, J.
1989-01-01
The active control of rotordynamic vibrations and stability by magnetic bearings and electromagnetic shakers have been discussed extensively in the literature. These devices, though effective, are usually large in volume and add significant weight to the stator. The use of piezoelectric pushers may provide similar degrees of effectiveness in light, compact packages. Tests are currently being conducted with piezoelectric pusher-based active vibration control. Results from tests performed on NASA test rigs as preliminary verification of the related theory are presented.
Vibration monitoring of EDF rotating machinery using artificial neural networks
Alguindigue, I.E.; Loskiewicz-Buczak, A.; Uhrig, R.E. (Tennessee Univ., Knoxville, TN (United States). Dept. of Nuclear Engineering); Hamon, L.; Lefevre, F. (Electricite de France, 78 - Chatou (France). Direction des Etudes et Recherches)
1991-01-01
Vibration monitoring of components in nuclear power plants has been used for a number of years. This technique involves the analysis of vibration data coming from vital components of the plant to detect features which reflect the operational state of machinery. The analysis leads to the identification of potential failures and their causes, and makes it possible to perform efficient preventive maintenance. Earlydetection is important because it can decrease the probability of catastrophic failures, reduce forced outgage, maximize utilization of available assets, increase the life of the plant, and reduce maintenance costs. This paper documents our work on the design of a vibration monitoring methodology based on neural network technology. This technology provides an attractive complement to traditional vibration analysis because of the potential of neural networks to operate in real-time mode and to handle data which may be distorted or noisy. Our efforts have been concentrated on the analysis and classification of vibration signatures collected by Electricite de France (EDF). Two neural networks algorithms were used in our project: the Recirculation algorithm and the Backpropagation algorithm. Although this project is in the early stages of development it indicates that neural networks may provide a viable methodology for monitoring and diagnostics of vibrating components. Our results are very encouraging.
Vibration monitoring of EDF rotating machinery using artificial neural networks
Alguindigue, I.E.; Loskiewicz-Buczak, A.; Uhrig, R.E. [Tennessee Univ., Knoxville, TN (United States). Dept. of Nuclear Engineering; Hamon, L.; Lefevre, F. [Electricite de France, 78 - Chatou (France). Direction des Etudes et Recherches
1991-12-31
Vibration monitoring of components in nuclear power plants has been used for a number of years. This technique involves the analysis of vibration data coming from vital components of the plant to detect features which reflect the operational state of machinery. The analysis leads to the identification of potential failures and their causes, and makes it possible to perform efficient preventive maintenance. Earlydetection is important because it can decrease the probability of catastrophic failures, reduce forced outgage, maximize utilization of available assets, increase the life of the plant, and reduce maintenance costs. This paper documents our work on the design of a vibration monitoring methodology based on neural network technology. This technology provides an attractive complement to traditional vibration analysis because of the potential of neural networks to operate in real-time mode and to handle data which may be distorted or noisy. Our efforts have been concentrated on the analysis and classification of vibration signatures collected by Electricite de France (EDF). Two neural networks algorithms were used in our project: the Recirculation algorithm and the Backpropagation algorithm. Although this project is in the early stages of development it indicates that neural networks may provide a viable methodology for monitoring and diagnostics of vibrating components. Our results are very encouraging.
Saleem Riaz
2017-02-01
Full Text Available Safety, reliability, efficiency and performance of rotating machinery in all industrial applications are the main concerns. Rotating machines are widely used in various industrial applications. Condition monitoring and fault diagnosis of rotating machinery faults are very important and often complex and labor-intensive. Feature extraction techniques play a vital role for a reliable, effective and efficient feature extraction for the diagnosis of rotating machinery. Therefore, developing effective bearing fault diagnostic method using different fault features at different steps becomes more attractive. Bearings are widely used in medical applications, food processing industries, semi-conductor industries, paper making industries and aircraft components. This paper review has demonstrated that the latest reviews applied to rotating machinery on the available a variety of vibration feature extraction. Generally literature is classified into two main groups: frequency domain, time frequency analysis. However, fault detection and diagnosis of rotating machine vibration signal processing methods to present their own limitations. In practice, most healthy ingredients faulty vibration signal from background noise and mechanical vibration signals are buried. This paper also reviews that how the advanced signal processing methods, empirical mode decomposition and interference cancellation algorithm has been investigated and developed. The condition for rotating machines based rehabilitation, prevent failures increase the availability and reduce the cost of maintenance is becoming necessary too. Rotating machine fault detection and diagnostics in developing algorithms signal processing based on a key problem is the fault feature extraction or quantification. Currently, vibration signal, fault detection and diagnosis of rotating machinery based techniques most widely used techniques. Furthermore, the researchers are widely interested to make automatic
Vibration and Noise Characteristics of Elliptical Gears due to Non-Uniform Rotation
Liu, Xing; Nagamura, Kazuteru; Ikejo, Kiyotaka
Elliptical gear is a typical non-circular gear, which transmits a variable-ratio rotation and power simultaneously. Due to the non-uniform rotation, the vibration and noise of elliptical gears demonstrate particular characteristics which should be paid attention to in practical application. In this paper, two elliptical gears, which are a single elliptical gear and a double elliptical gear, have been investigated to analyze the vibration and noise characteristics of elliptical gears. The corresponding circular gears for comparison are also investigated. General factors including the torque, the rotation speed, the gear vibration acceleration and the gear noise of the four test gears are measured by running test. The root mean square of the Circumferential Vibration Acceleration (CVA) and the sound pressure level of the noise of elliptical gears are obtained from the measured results and compared with those of circular gears to clarify the vibration and noise characteristics of elliptical gears. Furthermore, the frequency analysis of the CVA of elliptical gears is conducted by Fast Fourier Transform Algorithm (FFT) and compared with that of circular gears. The main vibration component of elliptical gear is uncovered according to the obtained frequency spectra. In addition, the Critical Rotation Speeds of Tooth Separation (CRSTS) of elliptical gear is obtained and its relation with load torque is unveiled.
Bai, Zheng-Jian; Datta, Biswa Nath; Wang, Jinwei
2010-04-01
The partial quadratic eigenvalue assignment problem (PQEVAP) concerns reassigning a few undesired eigenvalues of a quadratic matrix pencil to suitably chosen locations and keeping the other large number of eigenvalues and eigenvectors unchanged (no spill-over). The problem naturally arises in controlling dangerous vibrations in structures by means of active feedback control design. For practical viability, the design must be robust, which requires that the norms of the feedback matrices and the condition number of the closed-loop eigenvectors are as small as possible. The problem of computing feedback matrices that satisfy the above two practical requirements is known as the Robust Partial Quadratic Eigenvalue Assignment Problem (RPQEVAP). In this paper, we formulate the RPQEVAP as an unconstrained minimization problem with the cost function involving the condition number of the closed-loop eigenvector matrix and two feedback norms. Since only a small number of eigenvalues of the open-loop quadratic pencil are computable using the state-of-the-art matrix computational techniques and/or measurable in a vibration laboratory, it is imperative that the problem is solved using these small number of eigenvalues and the corresponding eigenvectors. To this end, a class of the feedback matrices are obtained in parametric form, parameterized by a single parametric matrix, and the cost function and the required gradient formulas for the optimization problem are developed in terms of the small number of eigenvalues that are reassigned and their corresponding eigenvectors. The problem is solved directly in quadratic setting without transforming it to a standard first-order control problem and most importantly, the significant "no spill-over property" of the closed-loop eigenvalues and eigenvectors is established by means of a mathematical result. These features make the proposed method practically applicable even for very large structures. Results on numerical experiments show
Panchenko, Yurii N.
2013-06-01
The shifts of the molecular vibrational frequencies when going from the ground electronic state to the lowest excited electronic states pose some problems for the mutual co-assignment of the calculated vibrational frequencies in the different excited states. The trans-{C_2 O_2 F_2} shift of the frequency of the symmetrical ν(C=O) stretching vibration between the S_0 and T_1 is 373 wn. The feasibility of mutual co-assignments of the vibrational frequencies in these electronic states has been demonstrated for trans-{C_2 O_2 F_2}. Matrices analogous to the Duschinsky matrix were used to juxtapose the a_g vibrational frequencies of this molecule calculated at the CASPT2/cc-pVTZ level in the ground S_0 and excited triplet T_1 and singlet S_1 electronic states. The analog of the Duschinsky matrix D was obtained for this molecule using the equation D = (L_{I})^{-1} L_{II} where L_{I} and L_{II} are the matrices of the vibrational modes (normalized atomic displacements) obtained by solving the vibrational problems for the S_0 and T_1 electronic states, respectively. Choosing the dominant elements in columns of the D matrix and permuting these columns to arrange these elements along the diagonal of the transformed matrix D^* makes it possible to establish the correct mutual co-assignments of the calculated a_g vibrational frequencies of the trans-{C_2 O_2 F_2} molecule in the S_0 and T_1 electronic states. The analogous procedure was performed for the trans-{C_2 O_2 F_2} molecule in the T_1 and S_1 excited electronic states. The recent reassignments of the νb{2} and νb{3} calculated vibrational frequencies in the trans-{C_2 O_2 F_2} molecule in the ground state were also obtained for the triplet T_1 and singlet S_1 excited electronic states. The approach set forth in this text makes it possible to juxtapose the calculated vibrational frequencies of the same molecule in the different electronic states and to refine the assignments of these frequencies. This is essential
Hailong Xu
2016-01-01
Full Text Available Rotated blades are key mechanical components in turbomachinery and high cycle fatigues often induce blade cracks. Accurate detection of small cracks in rotated blades is very significant for safety, reliability, and availability. In nature, a breathing crack model is fit for a small crack in a rotated blade rather than other models. However, traditional vibration displacements-based methods are less sensitive to nonlinear characteristics due to small breathing cracks. In order to solve this problem, vibration power flow analysis (VPFA is proposed to analyze nonlinear dynamic behaviors of rotated blades with small breathing cracks in this paper. Firstly, local flexibility due to a crack is derived and then time-varying dynamic model of the rotated blade with a small breathing crack is built. Based on it, the corresponding vibration power flow model is presented. Finally, VPFA-based numerical simulations are done to validate nonlinear behaviors of the cracked blade. The results demonstrate that nonlinear behaviors of a crack can be enhanced by power flow analysis and VPFA is more sensitive to a small breathing crack than displacements-based vibration analysis. Bifurcations will occur due to breathing cracks and subharmonic resonance factors can be defined to identify breathing cracks. Thus the proposed method can provide a promising way for detecting and predicting small breathing cracks in rotated blades.
Leguy, Aurélien M A; Frost, Jarvist M; Skelton, Jonathan; Brivio, Federico; Rodríguez-Martínez, Xabier; Weber, Oliver J; Pallipurath, Anuradha; Alonso, M Isabel; Campoy-Quiles, Mariano; Weller, Mark T; Nelson, Jenny; Walsh, Aron; Barnes, Piers R F
2016-01-01
We present Raman and terahertz absorbance spectra of methylammonium lead halide single crystals (MAPbX3, X = I, Br, Cl) at temperatures between 80 and 370 K. These results show good agreement with density-functional-theory phonon calculations.1 Comparison of experimental spectra and calculated vibrational modes enables confident assignment of most of the vibrational features between 50 and 3500 cm-1. Reorientation of the methylammonium cations, unlocked in their cavities at the orthorhombic-to-tetragonal phase transition, plays a key role in shaping the vibrational spectra of the different compounds. Calculations show that these dynamics effects split Raman peaks and create more structure than predicted from the independent harmonic modes. This explains the presence of extra peaks in the experimental spectra that have been a source of confusion in earlier studies. We discuss singular features, in particular the torsional vibration of the C-N axis, which is the only molecular mode that is strongly influenced b...
Guirgis, Gamil A; Dukes, Horace W; Wyatt, Justin K; Nielsen, Claus J; Horn, Anne; Aleksa, Valdemaras; Klaeboe, Peter
2015-02-05
Raman spectra of 1,1-difluoro-1-silacyclohexane as a liquid, and as a solid at 78 K were recorded and depolarization data obtained. The infrared spectra of the vapour, liquid and amorphous and crystalline solids have been studied. In the low temperature IR and Raman spectra eight and three bands, respectively, were shifted a few cm(-1) when the sample crystallized. No bands vanished after crystallization in agreement with the assumption that only one conformer (chair) was present in all the states of aggregation. The compound exists in the stable chair conformation, whereas in the parent silacyclohexane a possible twist form should have more than 15 kJ mol(-1) higher energies than the chair, as derived from various calculations. The wavenumbers of the vibrational modes were calculated in the harmonic and anharmonic approximation employing B3LYP/cc-pVTZ calculations. The 27 A' and 21 A″ fundamentals were assigned on the basis of the calculations, infrared vapour contours, Raman depolarization measurements and infrared and Raman band intensities. An average, relative deviation of 1.5% was found between the observed and the anharmonic wavenumbers for the 48 modes.
Zhang, Zili; Nielsen, Søren R. K.; Basu, Biswajit
2015-01-01
Tuned liquid dampers (TLDs) utilize the sloshing motion of the fluid to suppress structural vibrations and become a natural candidate for damping vibrations in rotating wind turbine blades. The centrifugal acceleration at the tip of a wind turbine blade can reach a magnitude of 7–8g. This facilit......Tuned liquid dampers (TLDs) utilize the sloshing motion of the fluid to suppress structural vibrations and become a natural candidate for damping vibrations in rotating wind turbine blades. The centrifugal acceleration at the tip of a wind turbine blade can reach a magnitude of 7–8g...... studied in the numerical simulation. It is shown that the one-mode model is able to predict the sloshing force and the damped structural response accurately, since the primary damping effect on the structure is achieved by the first sloshing mode of the fluid. Although it is unable to predict the fluid...
Hougen, J.T. [NIST, Gaithersburg, MD (United States)
1993-12-01
The goal of this project is to use spectroscopic techniques to investigate in detail phenomena involving the vibrational quasi-continuum in a simple physical system. Acetaldehyde was chosen for the study because: (i) methyl groups have been suggested to be important promotors of intramolecular vibrational relaxation, (ii) the internal rotation of a methyl group is an easily describle large-amplitude motion, which should retain its simple character even at high levels of excitation, and (iii) the aldehyde carbonyl group offers the possibility of both vibrational and electronic probing. The present investigation of the ground electronic state has three parts: (1) understanding the {open_quotes}isolated{close_quotes} internal-rotation motion below, at, and above the top of the torsional barrier, (2) understanding in detail traditional (bond stretching and bending) vibrational fundamental and overtone states, and (3) understanding interactions involving states with multiquantum excitations of at least one of these two kinds of motion.
Excited superdeformed Kπ=0+ rotational bands in /β-vibrational fission resonances of 240Pu
Hunyadi, M.; Gassmann, D.; Krasznahorkay, A.; Habs, D.; Thirolf, P. G.; Csatlós, M.; Eisermann, Y.; Faestermann, T.; Graw, G.; Gulyás, J.; Hertenberger, R.; Maier, H. J.; Máté, Z.; Metz, A.; Chromik, M. J.
2001-04-01
The intermediate structure of fission resonances of 240Pu was observed with an experimental energy resolution of 7 keV in the excitation energy region of E*=3.8-5.6 MeV using the 239Pu(d,pf)240Pu reaction. Two-vibrational resonance groups centered at E*=4.6 MeV and 5.1 MeV, and attributed to the excitation of three and four /β-phonons, were resolved into individual substates, which could be assigned to the low-spin members of Kπ=0+ superdeformed (SD) rotational bands. In the region of the lower E*=4.6 MeV resonance individual moments of inertia of six well separated bands could be extracted for the first time with values of Θ/ℏ2 around 157 MeV-1, close to that of the ground state band in the second well. From the level density of these Kπ=0+ band heads the excitation energy of the SD ground state was determined to (/2.25+/-0.20) MeV, in agreement with earlier estimates from excitation functions.
Brahma, Sanjoy; Datta, Biswa
2009-07-01
The partial quadratic eigenvalue assignment problem (PQEVAP) concerns the reassignment of a small number of undesirable eigenvalues of a quadratic matrix pencil, while leaving the remaining large number of eigenvalues and the corresponding eigenvectors unchanged. The problem arises in controlling undesirable resonance in vibrating structures and in stabilizing control systems. The solution of this problem requires computations of a pair of feedback matrices. For practical effectiveness, these feedback matrices must be computed in such a way that their norms and the condition number of the closed-loop eigenvector matrix are as small as possible. These considerations give rise to the minimum norm partial quadratic eigenvalue assignment problem (MNPQEVAP) and the robust partial quadratic eigenvalue assignment problem (RPQEVAP), respectively. In this paper we propose new optimization based algorithms for solving these problems. The problems are solved directly in a second-order setting without resorting to a standard first-order formulation so as to avoid the inversion of a possibly ill-conditioned matrix and the loss of exploitable structures of the original model. The algorithms require the knowledge of only the open-loop eigenvalues to be replaced and their corresponding eigenvectors. The remaining open-loop eigenvalues and their corresponding eigenvectors are kept unchanged. The invariance of the large number of eigenvalues and eigenvectors under feedback is guaranteed by a proven mathematical result. Furthermore, the gradient formulas needed to solve the problems by using the quasi-Newton optimization technique employed are computed in terms of the known quantities only. Above all, the proposed methods do not require the reduction of the model order or the order of the controller, even when the underlying finite element model has a very large degree of freedom. These attractive features, coupled with minimal computational requirements, such as solutions of small
The influence of vibration on rotational cross sections in H{sub 2} and HD
Flower, D.R. [Physics Department, Durham University, Durham (United Kingdom); Roueff, E. [URA 173, associee au CNRS et a l' Universite Paris 7, et DAEC, Observatoire de Paris, Meudon (France)
1999-04-14
We have investigated vibrational effects on the cross sections for rotational transitions within the vibrational ground states of H{sub 2} and HD, induced by collisions with H atoms. We find that the shift of the mean intramolecular distance from the position of the potential minimum is significant in the case of H scattering on H{sub 2}, where the interaction potential is only very weakly anisotropic at low collision energies. (author). Letter-to-the-editor.
Manipulation of molecular vibrational motions via pure rotational excitations
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...
Zhu, Jiajian; Gao, Jinlong; Ehn, Andreas
2014-01-01
Gliding arc discharges have generally been used to generate non-equilibrium plasma at atmospheric pressure. Temperature distributions of a gliding arc are of great interest both for fundamental plasma research and for practical applications. In the presented studies, translational, rotational...... and vibrational temperatures of a gliding arc generated at atmospheric pressure air are investigated. Translational temperatures (about 1100 K) were measured by laser-induced Rayleigh scattering, and two-dimensional temperature imaging was performed. Rotational and vibrational temperatures (about 3600 K and 6700...
Durig, James R; Panikar, Savitha S; Obenchain, Daniel A; Bills, Brandon J; Lohan, Patrick M; Peebles, Rebecca A; Peebles, Sean A; Groner, Peter; Guirgis, Gamil A; Johnston, Michael D
2012-01-28
The microwave spectrum (6500-18 ,500 MHz) of 1-fluoro-1-silacyclopentane, c-C(4)H(8)SiHF has been recorded and 87 transitions for the (28)Si, (29)Si, (30)Si, and (13)C isotopomers have been assigned for a single conformer. Infrared spectra (3050-350 cm(-1)) of the gas and solid and Raman spectrum (3100-40 cm(-1)) of the liquid have also been recorded. The vibrational data indicate the presence of a single conformer with no symmetry which is consistent with the twist form. Ab initio calculations with a variety of basis sets up to MP2(full)/aug-cc-pVTZ predict the envelope-axial and envelope-equatorial conformers to be saddle points with nearly the same energies but much lower energy than the planar conformer. By utilizing the microwave rotational constants for seven isotopomers ((28)Si, (29)Si, (30)Si, and four (13)C) combined with the structural parameters predicted from the MP2(full)/6-311+G(d,p) calculations, adjusted r(0) structural parameters have been obtained for the twist conformer. The heavy atom distances in Å are: r(0)(SiC(2)) = 1.875(3); r(0)(SiC(3)) = 1.872(3); r(0)(C(2)C(4)) = 1.549(3); r(0)(C(3)C(5)) = 1.547(3); r(0)(C(4)C(5)) = 1.542(3); r(0)(SiF) = 1.598(3) and the angles in degrees are: [angle]CSiC = 96.7(5); [angle]SiC(2)C(4) = 103.6(5); [angle]SiC(3)C(5) = 102.9(5); [angle]C(2)C(4)C(5) = 108.4(5); [angle]C(3)C(5)C(4) = 108.1(5); [angle]F(6)Si(1)C(2) = 110.7(5); [angle]F(6)Si(1)C(3) = 111.6(5). The heavy atom ring parameters are compared to the corresponding r(s) parameters. Normal coordinate calculations with scaled force constants from MP2(full)/6-31G(d) calculations were carried out to predict the fundamental vibrational frequencies, infrared intensities, Raman activities, depolarization values, and infrared band contours. These experimental and theoretical results are compared to the corresponding quantities of some other five-membered rings.
Daniel Zurita-Millán
2016-01-01
Full Text Available Vibration monitoring plays a key role in the industrial machinery reliability since it allows enhancing the performance of the machinery under supervision through the detection of failure modes. Thus, vibration monitoring schemes that give information regarding future condition, that is, prognosis approaches, are of growing interest for the scientific and industrial communities. This work proposes a vibration signal prognosis methodology, applied to a rotating electromechanical system and its associated kinematic chain. The method combines the adaptability of neurofuzzy modeling with a signal decomposition strategy to model the patterns of the vibrations signal under different fault scenarios. The model tuning is performed by means of Genetic Algorithms along with a correlation based interval selection procedure. The performance and effectiveness of the proposed method are validated experimentally with an electromechanical test bench containing a kinematic chain. The results of the study indicate the suitability of the method for vibration forecasting in complex electromechanical systems and their associated kinematic chains.
Pearson, J. C.; Pickett, Herbert M.; Sastry, K. V. L. N.
2000-01-01
C2H5CN (Propionitrile or ethyl cyanide) is a well known interstellar species abundantly observed in hot cores during the onset of star formation. The onset of star formation generally results in elevated temperature, which thermally populates may low lying vibrational states such as the 206/cm in-plane bend and the 212/cm first excited torsional state in C2H5CN. Unfortunately, these two states are strongly coupled through a complex series of torsion-vibration-rotation interactions, which dominate the spectrum. In order to understand the details of these interactions and develop models capable of predicting unmeasured transitions for astronomical observations in C2H5CN and similar molecules, several thousand rotational transitions in the lowest excited in-plane bend and first excited torsional state have been recorded, assigned and analyzed. The analysis reveals very strong a- and b-type Coriolis interactions and a number of other smaller interactions and has a number of important implications for other C3V torsion-rotation-vibration systems. The relative importance and the physical origins of the coupling among the rotational, vibrational and torsional motions will be presented along with a full spectroscopic analysis and supporting astronomical observations.
Magnetostrictive Vibration Damper and Energy Harvester for Rotating Machinery
Deng, Zhangxian; Asnani, Vivake M.; Dapino, Marcelo J.
2015-01-01
Vibrations generated by machine driveline components can cause excessive noise and structural damage. Magnetostrictive materials, including Galfenol (iron-gallium alloys) and Terfenol-D (terbium-iron-dysprosium alloys), are able to convert mechanical energy to magnetic energy. A magnetostrictive vibration ring is proposed, which generates electrical energy and dampens vibration, when installed in a machine driveline. A 2D axisymmetric finite element (FE) model incorporating magnetic, mechanical, and electrical dynamics is constructed in COMSOL Multiphysics. Based on the model, a parametric study considering magnetostrictive material geometry, pickup coil size, bias magnet strength, flux path design, and electrical load is conducted to maximize loss factor and average electrical output power. By connecting various resistive loads to the pickup coil, the maximum loss factors for Galfenol and Terfenol-D due to electrical energy loss are identified as 0.14 and 0.34, respectively. The maximum average electrical output power for Galfenol and Terfenol-D is 0.21 W and 0.58 W, respectively. The loss factors for Galfenol and Terfenol-D are increased to 0.59 and 1.83, respectively, by using an L-C resonant circuit.
Granular avalanches in a two-dimensional rotating drum with imposed vertical vibration.
Amon, Daniel L; Niculescu, Tatiana; Utter, Brian C
2013-07-01
We present statistics on granular avalanches in a rotating drum with and without imposed vertical vibration. The experiment consists of a quasi-two-dimensional, vertical drum containing pentagonal particles and rotated at a constant angular velocity. The drum rests on an electromagnetic shaker to allow vibration of the assembly as it rotates. We measure time series of the slope of the interface and find that the critical angle for slope failure θ(c) and the resulting angle of repose θ(r) are broadly distributed with an approximate power-law distribution of avalanches θ(c)-θ(r) for large avalanches. The faceted pentagonal grains used lead to significant interlocking with critical and repose angles (θ(c)≈45° and θ(r)≈39°) larger than experiments using spherical grains, even with vibration, and avalanche magnitudes correlated with the prior build-up and anti-correlated with the prior avalanche. We find that the stability of the assembly increases with small vibrations and is destabilized at vibration amplitudes above a dimensionless acceleration (peak acceleration divided by acceleration due to gravity) of Γ=0.2. We also study history dependence of the avalanches by periodically oscillating the drum to compare the initial avalanche upon reversal of shear to steady-state distributions for avalanches during continuous rotation. We observe history dependence as an initial decrease in critical angle upon reversal of the drum rotation direction, indicating that a texture is induced to resist continued shear such that the surface is weaker to reversals in shear direction. Memory of this history is removed by sufficient external vibration (Γ≥0.8), which leads to compaction and relaxation of the surface layer grains responsible for avalanching dynamics, as initial and steady-state avalanche distributions become indistinguishable.
Characteristics of steady vibration in a rotating hub-beam system
Zhao, Zhen; Liu, Caishan; Ma, Wei
2016-02-01
A rotating beam features a puzzling character in which its frequencies and modal shapes may vary with the hub's inertia and its rotating speed. To highlight the essential nature behind the vibration phenomena, we analyze the steady vibration of a rotating Euler-Bernoulli beam with a quasi-steady-state stretch. Newton's law is used to derive the equations governing the beam's elastic motion and the hub's rotation. A combination of these equations results in a nonlinear partial differential equation (PDE) that fully reflects the mutual interaction between the two kinds of motion. Via the Fourier series expansion within a finite interval of time, we reduce the PDE into an infinite system of a nonlinear ordinary differential equation (ODE) in spatial domain. We further nondimensionalize the ODE and discretize it via a difference method. The frequencies and modal shapes of a general rotating beam are then determined numerically. For a low-speed beam where the ignorance of geometric stiffening is feasible, the beam's vibration characteristics are solved analytically. We validate our numerical method and the analytical solutions by comparing with either the past experiments or the past numerical findings reported in existing literature. Finally, systematic simulations are performed to demonstrate how the beam's eigenfrequencies vary with the hub's inertia and rotating speed.
Jiang, Jun; Park, G. Barratt; Field, Robert W.
2016-04-01
A new quartic force field for the SO2 C ˜ 1B2 state has been derived, based on high resolution data from S16O2 and S18O2. Included are eight b2 symmetry vibrational levels of S16O2 reported in the first paper of this series [G. B. Park et al., J. Chem. Phys. 144, 144311 (2016)]. Many of the experimental observables not included in the fit, such as the Franck-Condon intensities and the Coriolis-perturbed effective C rotational constants of highly anharmonic C ˜ state vibrational levels, are well reproduced using our force field. Because the two stretching modes of the C ˜ state are strongly coupled via Fermi-133 interaction, the vibrational structure of the C ˜ state is analyzed in a Fermi-system basis set, constructed explicitly in this work via partial diagonalization of the vibrational Hamiltonian. The physical significance of the Fermi-system basis is discussed in terms of semiclassical dynamics, based on study of Fermi-resonance systems by Kellman and Xiao [J. Chem. Phys. 93, 5821 (1990)]. By diagonalizing the vibrational Hamiltonian in the Fermi-system basis, the vibrational characters of all vibrational levels can be determined unambiguously. It is shown that the bending mode cannot be treated separately from the coupled stretching modes, particularly at vibrational energies of more than 2000 cm-1. Based on our force field, the structure of the Coriolis interactions in the C ˜ state of SO2 is also discussed. We identify the origin of the alternating patterns in the effective C rotational constants of levels in the vibrational progressions of the symmetry-breaking mode, νβ (which correlates with the antisymmetric stretching mode in our assignment scheme).
Badawi, Hassan M
2009-04-01
The structural stability and C-N internal rotations of phenylurea and phenylthiourea were investigated by DFT-B3LYP and ab initio MP2 and MP4//MP2 calculations with 6-311G** and/or 6-311+G** basis sets. The complex multirotor internal rotations in phenylurea and phenylthiourea were investigated at the B3LYP/6-311+G** level of theory from which several clear minima were predicted in the calculated potential energy scans of both molecules. For phenylurea two minima that correspond to non-planar- (CNCC dihedral angle of about 45 degrees ) cis (CNCO dihedral angle is near 0 degrees ) and trans (CNCO dihedral angle is near 180 degrees ) structures were predicted to have real frequency. For phenylthiourea only the non-planar-trans structure was predicted to be the low energy minimum for the molecule. The vibrational frequencies of the lowest energy non-planar-trans conformer of each of the two molecules were computed at the B3LYP level and tentative vibrational assignments were provided on the basis of normal coordinate analysis and experimental infrared and Raman data.
Badawi, Hassan M.
2009-04-01
The structural stability and C-N internal rotations of phenylurea and phenylthiourea were investigated by DFT-B3LYP and ab initio MP2 and MP4//MP2 calculations with 6-311G** and/or 6-311+G** basis sets. The complex multirotor internal rotations in phenylurea and phenylthiourea were investigated at the B3LYP/6-311+G** level of theory from which several clear minima were predicted in the calculated potential energy scans of both molecules. For phenylurea two minima that correspond to non-planar- (CNCC dihedral angle of about 45°) cis (CNCO dihedral angle is near 0°) and trans (CNCO dihedral angle is near 180°) structures were predicted to have real frequency. For phenylthiourea only the non- planar- trans structure was predicted to be the low energy minimum for the molecule. The vibrational frequencies of the lowest energy non-planar-trans conformer of each of the two molecules were computed at the B3LYP level and tentative vibrational assignments were provided on the basis of normal coordinate analysis and experimental infrared and Raman data.
ExoMol molecular line lists - XVII. The rotation-vibration spectrum of hot SO3
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...
Itikawa, Yukikazu [Institute of Space and Astronautical Science, Sagamihara, Kanagawa (Japan)
2001-04-01
A list of papers reporting cross sections for electron-impact excitations of rotational and vibrational states of molecules is presented. The list includes both the theoretical and the experimental papers published in 1980-2000. An index by molecular species is provided at the end of the bibliography. (author)
ExoMol molecular line lists - XIV. The rotation-vibration spectrum of hot SO2
Underwood, Daniel S.; Tennyson, Jonathan; Yurchenko, Sergei N.;
2016-01-01
Sulphur dioxide is well-known in the atmospheres of planets and satellites, where its presence is often associated with volcanism, and in circumstellar envelopes of young and evolved stars as well as the interstellar medium. This work presents a line list of 1.3 billion 32S16O2 vibration-rotation...
Rotation-vibrational spectra of diatomic molecules and nuclei with Davidson interactions
Rowe, D J
1998-01-01
Complete rotation-vibrational spectra and electromagnetic transition rates are obtained for Hamiltonians of diatomic molecules and nuclei with Davidson interactions. Analytical results are derived by dynamical symmetry methods for diatomic molecules and a liquid-drop model of the nucleus. Numerical solutions are obtained for a many-particle nucleus with quadrupole Davidson interactions within the framework of the microscopic symplectic model. (author)
Identification of solar vibration-rotation lines of NH and the solar nitrogen abundance
Grevesse, N.; Lambert, D.L.; Sauval, A.J.; Dishoeck, van E.F.; Farmer, C.B.; Norton, R.H.
1990-01-01
High resolution solar spectra obtained from the ATMOS Fourier Transform Spectrometer (Spacelab 3 flight on April 29 - May 6, 1985) made it possible to detect for the first time vibration-rotation lines of NH from the X3 Sigma(-) state near 3 microns. Using recent theoretical results for the transiti
Vibration-rotation bands of CH in the solar infrared spectrum and the solar carbon abundance
Grevesse, N.; Lambert, D.L.; Sauval, A.J.; Dishoeck, van E.F.; Farmer, C.B.; Norton, R.H.
1991-01-01
High resolution solar spectra obtained from the ATMOS Fourier Transform Spectrometer (Spacelab 3 flight on April 29-May 6, 1985) have made it possible to identify and measure a large number of lines of the vibration-rotation fundamental bands of the X2 Pi state of CH. From about 100 lines of the 1-0
Active Lubrication: Feasibility and Limitations on Reducing Vibration in Rotating Machinery
Nicoletti, Rodrigo; Santos, Ilmar
2003-01-01
In the present work, experimental results show the feasibility of reducing the amplitude of resonance peaks in rotor-bearing test rig, in the frequency domain, by using active lubricated bearings. The most important consequence of this vibration reduction in rotating machines is the feasibility o...
Active Lubrication: Feasibility and Limitations on Reducing Vibration in Rotating Machinery
Nicoletti, Rodrigo; Santos, Ilmar
2004-01-01
In the present work, experimental results show the feasibility of reducing the amplitude of resonance peaks in rotor-bearing test rig, in the frequency domain, by using active lubricated bearings. The most important consequence of this vibration reduction in rotating machines is the feasibility o...
Self-Tuning Vibration Control of a Rotational Flexible Timoshenko Arm Using Neural Networks
Minoru Sasaki
2012-01-01
Full Text Available A self-tuning vibration control of a rotational flexible arm using neural networks is presented. To the self-tuning control system, the control scheme consists of gain tuning neural networks and a variable-gain feedback controller. The neural networks are trained so as to make the root moment zero. In the process, the neural networks learn the optimal gain of the feedback controller. The feedback controller is designed based on Lyapunov's direct method. The feedback control of the vibration of the flexible system is derived by considering the time rate of change of the total energy of the system. This approach has the advantage over the conventional methods in the respect that it allows one to deal directly with the system's partial differential equations without resorting to approximations. Numerical and experimental results for the vibration control of a rotational flexible arm are discussed. It verifies that the proposed control system is effective at controlling flexible dynamical systems.
Linearization of friction effects in vibration of two rotating blades
Hajžman M.
2013-06-01
Full Text Available This paper is aimed at modelling of friction effects in blade shrouding which are realized by means of friction elements placed between blades. In order to develop a methodology of modelling, two blades with one friction element in between are considered only. Flexible blades fixed to a rotating disc are discretized by FEM using 1D Rayleigh beam elements derived in rotating space as well as the friction element modelled as a rigid body. The blades and the friction element are connected through two concurrent friction planes, where the friction forces arise on the basis of centrifugal force acting on the friction element. The linearization of friction is performed using the harmonic balance method to determine equivalent damping coefficients in dependence on the amplitudes of relative slip motion between the blades and the friction element. The methodology is applied to a model of two real blades and will be extended for the whole bladed disc with shrouding.
Profeta, Luisa T. M.; Sams, Robert L.; Johnson, Timothy J.; Williams, Stephen D.
2011-09-08
Glyoxal, methylglyoxal, and 2,3-butanedione (diacetyl) are all known biomass burning effluents and suspected aerosol precursors. Pressure-broadened quantitative infrared spectra of glyoxal, methylglyoxal, and diacetyl vapors covering the 520–6500 cm^{–1} range are reported at 0.112 cm^{–1} resolution, each with a composite spectrum derived from a minimum of 10 different sample pressures for the compound, representing some of the first quantitative intensity data for these analytes. Many vibrational assignments for methylglyoxal are reported for the first time, as are some near-IR and far-IR bands of glyoxal and diacetyl. To complete the vibrational assignments, the far-infrared spectra (25–600 cm^{–1}) of all three vapors are also reported, those of methylglyoxal for the first time. Density functional theory and ab initio MP2 theory are used to help assign vibrational modes. Finally, potential bands for atmospheric monitoring are discussed.
Pate, Brooks H.; Seifert, Nathan A. [Department of Chemistry, University of Virginia, Charlottesville, VA 22904 (United States); Guirgis, Gamil A. [Department of Chemistry and Biochemistry, College of Charleston, Charleston, SC 29424 (United States); Deodhar, Bhushan S.; Klaassen, Joshua J.; Darkhalil, Ikhlas D. [Department of Chemistry, University of Missouri-Kansas City, Kansas City, MO 64110 (United States); Crow, Joseph A. [Department of Physics, University of Missouri-Kansas City, Kansas City, MO 64110 (United States); Wyatt, Justin K.; Dukes, Horace W. [Department of Chemistry and Biochemistry, College of Charleston, Charleston, SC 29424 (United States); Durig, James R., E-mail: durigj@umkc.edu [Department of Chemistry, University of Missouri-Kansas City, Kansas City, MO 64110 (United States)
2013-04-18
Highlights: • Structural parameters have been determined for the stable twist conformer. • Rotational constants for the six isotopologues for the twist conformer were determined from the microwave spectra. • Vibrational assignments are given for the molecule. • Ab intio and density functional theory calculations have been carried out for all possible conformers. - Abstract: The FT-microwave spectrum of 1,1,3,3-tetrafluoro-1,3-disilacyclopentane (c-C{sub 3}H{sub 6}Si{sub 2}F{sub 4}) has been recorded and 339 transitions for 6 isotopologues have been assigned for the twist conformation. The ground state rotational constants were determined with values for the normal species: A = 2102.74026(68), B = 751.34319(32), C = 736.51478(31). Adjusted r{sub 0} parameters are reported with distances (Å): rC{sub α}–Si = 1.859(2), rSi–C{sub β} = 1.864(2), rSi–F{sub 1} = 1.583(3), rSi–F{sub 2} = 1.578(3), and rC{sub β}–C{sub β} = 1.559(3), and angles (°): ∠SiC{sub α}Si = 102.8(3), ∠C{sub α}SiC{sub β} = 104.3(3), ∠SiC{sub β}C{sub β′} = 106.6(3), τC{sub β}SiC{sub α}Si = 10.7(3), and τ SiC{sub β}C{sub β′}Si = 40.8(3). The conformational stabilities have been predicted from ab initio calculations utilizing several various basis sets. Vibrational assignments have been provided for the observed bands for the twist conformer which are supported by ab initio calculations to predict harmonic force constants, vibrational wavenumbers, infrared intensities, Raman activities and depolarization ratios. The results are discussed and compared to the corresponding properties of some related molecules.
Ernesto Altshuler
Full Text Available While "vibrational noise" induced by rotating components of machinery is a common problem constantly faced by engineers, the controlled conversion of translational into rotational motion or vice-versa is a desirable goal in many scenarios ranging from internal combustion engines to ultrasonic motors. In this work, we describe the underlying physics after isolating a single degree of freedom, focusing on devices that convert a vibration along the vertical axis into a rotation around this axis. A typical Vibrot (as we label these devices consists of a rigid body with three or more cantilevered elastic legs attached to its bottom at an angle. We show that these legs are capable of transforming vibration into rotation by a "ratchet effect", which is caused by the anisotropic stick-slip-flight motion of the leg tips against the ground. Drawing an analogy with the Froude number used to classify the locomotion dynamics of legged animals, we discuss the walking regime of these robots. We are able to control the rotation frequency of the Vibrot by manipulating the shaking amplitude, frequency or waveform. Furthermore, we have been able to excite Vibrots with acoustic waves, which allows speculating about the possibility of reducing the size of the devices so they can perform tasks into the human body, excited by ultrasound waves from the outside.
Altshuler, Ernesto; Pastor, Jose Martin; Garcimartín, Angel; Zuriguel, Iker; Maza, Diego
2013-01-01
While "vibrational noise" induced by rotating components of machinery is a common problem constantly faced by engineers, the controlled conversion of translational into rotational motion or vice-versa is a desirable goal in many scenarios ranging from internal combustion engines to ultrasonic motors. In this work, we describe the underlying physics after isolating a single degree of freedom, focusing on devices that convert a vibration along the vertical axis into a rotation around this axis. A typical Vibrot (as we label these devices) consists of a rigid body with three or more cantilevered elastic legs attached to its bottom at an angle. We show that these legs are capable of transforming vibration into rotation by a "ratchet effect", which is caused by the anisotropic stick-slip-flight motion of the leg tips against the ground. Drawing an analogy with the Froude number used to classify the locomotion dynamics of legged animals, we discuss the walking regime of these robots. We are able to control the rotation frequency of the Vibrot by manipulating the shaking amplitude, frequency or waveform. Furthermore, we have been able to excite Vibrots with acoustic waves, which allows speculating about the possibility of reducing the size of the devices so they can perform tasks into the human body, excited by ultrasound waves from the outside.
Durig, James R., E-mail: durigj@umkc.edu [Department of Chemistry, University of Missouri-Kansas City, Kansas City, MO 64110 (United States); Guirgis, Gamil A. [Department of Chemistry and Biochemistry, College of Charleston, Charleston, SC 29424 (United States); Sawant, Dattatray K. [Department of Chemistry, University of Missouri-Kansas City, Kansas City, MO 64110 (United States); Seifert, Nathan A. [Department of Chemistry , University of Virginia, Charlottesville, VA 22904 (United States); Deodhar, Bhushan S. [Department of Chemistry, University of Missouri-Kansas City, Kansas City, MO 64110 (United States); Pate, Brooks H. [Department of Chemistry , University of Virginia, Charlottesville, VA 22904 (United States); Panikar, Savitha S.; Groner, Peter [Department of Chemistry, University of Missouri-Kansas City, Kansas City, MO 64110 (United States); Overby, Jason S.; Askarian, Sahand M. [Department of Chemistry and Biochemistry, College of Charleston, Charleston, SC 29424 (United States)
2014-12-05
Highlights: • The most stable cis conformer has been identified from microwave spectra. • Enthalpy difference has been determined between the two forms. • Adjusted r{sub 0} structures were obtained for cis and gauche form. • Ab initio calculations were performed for the two conformers. - Abstract: The FT-microwave spectrum (6000–19,800 MHz) of cyclopropylcyanosilane, c-C{sub 3}H{sub 5}SiH{sub 2}CN has been recorded and 773 transitions for the {sup 28}Si, {sup 29}Si, {sup 30}Si, {sup 13}C and {sup 15}N isotopomers have been assigned for cis and gauche conformers. Infrared spectra (3200–220 cm{sup −1}) of gas and Raman spectra (3200–40 cm{sup −1}) of the liquid have been recorded as well as the variable temperature (−60 to −100 °C) studies of the infrared spectra of the sample dissolved in liquid xenon. The enthalpy difference between the conformers in xenon solutions has been determined to be 123 ± 13 cm{sup −1} (1.47 ± 0.16 kJ mol{sup −1}) with the cis conformer as the more stable form. Approximately 48 ± 2% of the cis form is present at ambient temperature. By utilizing the microwave rotational constants of six isotopomers for cis and seven isotopomers for gauche combined with the structural parameters predicted from MP2(full)/6-311+G(d,p) calculations, adjusted r{sub 0} parameters have been obtained for both conformers.
Gulshani, P.
2016-07-01
We derive a microscopic version of the successful phenomenological hydrodynamic model of Bohr-Davydov-Faessler-Greiner for collective rotation-vibration motion of an axially symmetric deformed nucleus. The derivation is not limited to small oscillation amplitude. The nuclear Schrodinger equation is canonically transformed to collective co-ordinates, which is then linearized using a constrained variational method. The associated constraints are imposed on the wavefunction rather than on the particle co-ordinates. The approach yields three self-consistent, time-reversal invariant, cranking-type Schrodinger equations for the rotation-vibration and intrinsic motions, and a self-consistency equation. For harmonic oscillator mean-field potentials, these equations are solved in closed forms for excitation energy, cut-off angular momentum, and other nuclear properties for the ground-state rotational band in some deformed nuclei. The results are compared with measured data.
An Efficient Method of Vibration Diagnostics For Rotating Machinery Using a Decision Tree
Bo Suk Yang
2000-01-01
Full Text Available This paper describes an efficient method to automatize vibration diagnosis for rotating machinery using a decision tree, which is applicable to vibration diagnosis expert system. Decision tree is a widely known formalism for expressing classification knowledge and has been used successfully in many diverse areas such as character recognition, medical diagnosis, and expert systems, etc. In order to build a decision tree for vibration diagnosis, we have to define classes and attributes. A set of cases based on past experiences is also needed. This training set is inducted using a result-cause matrix newly developed in the present work instead of using a conventionally implemented cause-result matrix. This method was applied to diagnostics for various cases taken from published work. It is found that the present method predicts causes of the abnormal vibration for test cases with high reliability.
PGOPHER: A program for simulating rotational, vibrational and electronic spectra
Western, Colin M.
2017-01-01
The PGOPHER program is a general purpose program for simulating and fitting molecular spectra, particularly the rotational structure. The current version can handle linear molecules, symmetric tops and asymmetric tops and many possible transitions, both allowed and forbidden, including multiphoton and Raman spectra in addition to the common electric dipole absorptions. Many different interactions can be included in the calculation, including those arising from electron and nuclear spin, and external electric and magnetic fields. Multiple states and interactions between them can also be accounted for, limited only by available memory. Fitting of experimental data can be to line positions (in many common formats), intensities or band contours and the parameters determined can be level populations as well as rotational constants. PGOPHER is provided with a powerful and flexible graphical user interface to simplify many of the tasks required in simulating, understanding and fitting molecular spectra, including Fortrat diagrams and energy level plots in addition to overlaying experimental and simulated spectra. The program is open source, and can be compiled with open source tools. This paper provides a formal description of the operation of version 9.1.
Laser Doppler interferometer for vibration of rotating curved surfaces
Wu, Giin-Yuan; Lee, Chih-Kung; Lin, San; Wakabayashi, Takenori; Ono, K.
1999-10-01
With the rapid advancement of today's ultra-high performance mechanical or mechatronic system such as magnetic or optical disk drives, improving metrology capabilities to examine the performance characteristics of these system are growing ever more important. The primary tested studied in this paper is an ultra-high precision ball-bearing spindle that possesses non-repeatable runout of less than 100nm. The metrology tool adopted is laser Doppler interferometer system that has Megahertz bandwidth and nanometer resolutions. Experimental data obtained clearly indicates that measuring vertical runout of a spindle motor is a straightforward process. However, a fundamental effect was identified, where the radial runout data was found to drift upward or downward with time, when using the laser Doppler system to measure the radial runout of ultra-high precision rotational systems whose surface profile is not flat. All of the underlying reasons that cause this undesirable effect were proposed and verified. Approaches that can be adopted to circumvent this apparent limitation on adopting the laser Doppler interferometer systems to measure rotational curved surface were implemented to further extend its application horizon. The experimental data realized and the application experience obtained were shown to further advance our measurement capabilities.
Rotation-vibration motion of extremely flexible molecules - The molecular superrotor
Schmiedt, Hanno; Jensen, Per; Schlemmer, Stephan
2017-03-01
This paper treats the low energy rotation-vibration problem in CH5+, an extremely flexible molecule lacking a well-defined structure. Using SO(5) symmetry it determines zeroth order energies, and complete nuclear permutation S5 symmetries, using a five-dimensional model involving rotation and two vibrations (which one might imagine as two different ;cooperative; HCH bends). These two vibrations are presumed to be unhindered by the molecular potential function and their analytical form is not determined. The other ten vibrational degrees of freedom are presumed to be ;rigid; (or averaged over). The general energy expression for this ;rigid superrotor; is obtained as (B / 2) [n1 (n1 + 3) +n2 (n2 + 1) ] where B is the rotational constant and the non-negative integers n1 and n2 satisfy n2 ⩽n1 . The superrotor predictions agree favourably with the available experimental data. Applications of the superrotor model to extremely flexible molecules other than CH5+ are discussed.
Torsional vibration measurements on rotating shaft system using laser doppler vibrometer
Xiang, Ling; Yang, Shixi; Gan, Chunbiao
2012-11-01
In this work, a laser torsional vibrameter was used to measure the torsion vibration of a rotating shaft system under electrical network impact. Based on the principles of laser Doppler velocimetry, the laser torsional vibrometer (LTV) are non-contact measurement of torsional oscillation of rotating shafts, offering significant advantages over conventional techniques. Furthermore, a highly complex shafting system is analyzed by a modified Riccati torsional transfer matrix. The system is modeled as a chain consisting of an elastic spring with concentrated mass points, and the multi-segments lumped mass model is established for this shafting system. By the modified Riccati torsional transfer matrix method, an accumulated calculation is effectively eliminated to obtain the natural frequencies. The electrical network impacts can activize the torsional vibration of shaft system, and the activized torsion vibration frequencies contained the natural frequencies of shaft system. The torsional vibrations of the shaft system were measured under electrical network impacts in laser Doppler torsional vibrometer. By comparisons, the natural frequencies by measurement were consistent with the values by calculation. The results verify the instrument is robust, user friendly and can be calibrated in situ. The laser torsional vibrometer represents a significant step forward in rotating machinery diagnostics.
Transverse nonlinear vibrations of a circular spinning disk with a varying rotating speed
无
2010-01-01
We analyze the transverse nonlinear vibrations of a rotating flexible disk subjected to a rotating point force with a periodically varying rotating speed. Based on Hamilton’s principle, the nonlinear governing equations of motion (coupled equations among the radial, tangential and transverse displacements) are derived for the rotating flexible disk. When the in-plane inertia is ignored and a stress function is introduced, the three nonlinearly coupled partial differential equations are reduced to two nonlinearly coupled partial differential equations. According to Galerkin’s approach, a four-degree-of-freedom nonlinear system governing the weakly split resonant modes is derived. The resonant case considered here is 1:1:2:2 internal resonance and a critical speed resonance. The primary parametric resonance for the first-order sin and cos modes and the fundamental parametric resonance for the second-order sin and cos modes are also considered. The method of multiple scales is used to obtain a set of eight-dimensional nonlinear averaged equations. Based on the averaged equations, using numerical simulations, the influence of different parameters on the nonlinear vibrations of the spinning disk is detected. It is concluded that there exist complicated nonlinear behaviors including the periodic, period-n and multi-pulse type chaotic motions for the spinning disk with a varying rotating speed. It is also found that among all parameters, the damping and excitation have great influence on the nonlinear responses of the spinning disk with a varying rotating speed.
Analysis of blade vibration response induced by rotating stall in axial compressor
2012-01-01
An experimental and numerical study was conducted to investigate the forced response of blade vibration induced by rotating stall in a low speed axial compressor.Measurements have been made of the transient stalling process in a low speed axial compressor stage.The CFD study was performed using solution of 3-dimensional Navier-Stokes equations,coupled with structure finite element models for the blades to identify modal shapes and structural deformations simultaneously.Interactions between fluid and structure were managed in a coupled manner,based on the interface information exchange until convergence in each time step.Based on the rotating stall measurement data obtained from a low speed axial compressor,the blade aeroelastic response induced by the rotating stall flow field was analyzed to study the vibration characteristics and the correlation between the phenomena.With this approach,good agreement between the numerical results and the experimental data was observed.The flow phenomena were well captured,and the results indicate that the rotating field stall plays a significant role in the blade vibration and stress affected by the flow excitation.
Ghadiri, Majid; Shafiei, Navvab; Akbarshahi, Amir
2016-07-01
This paper is proposed to study the free vibration of a rotating Timoshenko nanobeam based on the nonlocal theory considering thermal and surface elasticity effects. The governing equations and the related boundary conditions are derived using the Hamilton's principle. In order to solve the problem, generalized differential quadrature method is applied to discretize the governing differential equations corresponding to clamped-simply and clamped-free boundary conditions. In this article, the influences of some parameters such as nonlocal parameter, angular velocity, thickness of the nanobeam, and thermal and surface elasticity effects on the free vibration of the rotating nanobeam are investigated, and the results are compared for different boundary conditions. The results show that the surface effect and the nonlocal parameter and the temperature changes have significant roles, and they should not be ignored in the vibrational study of rotating nanobeams. Also, the angular velocity and the hub radius have more significant roles than temperature change effects on the nondimensional frequency. It is found that the nonlocal parameter behavior and the temperature change behavior on the frequency are different in the first mode for the rotating cantilever nanobeam.
Saeed Talebi
2015-07-01
Full Text Available This study introduces the Differential Transform Method (DTM to analyse the free vibration response of a rotating, closed section, composite, Timoshenko beam which features material coupling between flapwise bending and torsional vibrations due to ply orientation. The governing differential equations of motion are derived using Hamilton’s principle and solved by applying DTM. The natural frequencies are calculated and the effects of the bending-torsion coupling, the slenderness ratio and several other parameters on the natural frequencies are investigated using the computer package, Mathematica. Wherever possible, comparisons are made with the studies in open literature.
Translational, rotational, vibrational and electron temperatures of a gliding arc discharge
Zhu, Jiajian; Ehn, Andreas; Gao, Jinlong
2017-01-01
the instantaneous length of the plasma column, the discharge voltage and the translational temperature, from which the electron temperature (Te) of the gliding arc discharge was estimated. The uncertainties of the translational, rotational, vibrational and electron temperatures were analyzed. The relations......, 0) band was used to simulate the rotational temperature (Tr) of the gliding arc discharge whereas the NO A–X (1, 0) and (0, 1) bands were used to determine its vibrational temperature (Tv). The instantaneous reduced electric field strength E/N was obtained by simultaneously measuring...... of these four different temperatures (Te>Tv>Tr >Tt) suggest a high-degree non-equilibrium state of the gliding arc discharge....
Stochastic modeling and vibration analysis of rotating beams considering geometric random fields
Choi, Chan Kyu; Yoo, Hong Hee
2017-02-01
Geometric parameters such as the thickness and width of a beam are random for various reasons including manufacturing tolerance and operation wear. Due to these random parameter properties, the vibration characteristics of the structure are also random. In this paper, we derive equations of motion to conduct stochastic vibration analysis of a rotating beam using the assumed mode method and stochastic spectral method. The accuracy of the proposed method is first verified by comparing analysis results to those obtained with Monte-Carlo simulation (MCS). The efficiency of the proposed method is then compared to that of MCS. Finally, probability densities of various modal and transient response characteristics of rotating beams are obtained with the proposed method.
A microscopic nuclear collective rotation-vibration model: 2D submodel
Gulshani, Parviz
2016-01-01
The previous microscopic collective rotation-vibration model is improved to include interaction between collective oscillations in a pair of spatial directions, and to remove many of the previous-model approximations. As in the previous model, the nuclear Schrodinger equation (instead of the Hamiltonian) is canonically transformed to obtain a Schrodinger equation for collective rotation and vibration of a nucleus coupled to an intrinsic motion, with the related constraints imposed on the wavefunction (rather than on the particle co-ordinates). The resulting equation is then effectively linearized into three self-consistent, time-reversal invariant, cranking-type equations using a variational method. The relation of the equations to the phenomenological hydrodynamic collective Bohr-Davydov-Faessler-Greiner model is discussed. To facilitate the solution of the equations and enhance physical insight, we consider in this article the collective oscillations in only two space directions. For harmonic oscillator mea...
Rotational and Vibrational Temperatures of Atmospheric Double Arc Argon-Nitrogen Plasma
YAN Jian-Hua; TU Xin; MA Zeng-Yi; CEN Ke-Fa; B.G.Chéron
2007-01-01
The spectroscopic technique is employed to study the emission of atmospheric argon-nitrogen plasma jet generated by an original dc double anode plasma torch. The molecular bands of the N(+2) first negative system are observed at the torch exit and chosen to evaluate the rotational and vibrational temperatures in comparison with the simulated spectra. The excitation temperature (Texc≈9600 K) is determined from the Boltzmann plot method. The results show that the rotational, vibrational, electron and kinetic temperatures are in good agreement with one another, which indicates that the core region of atmospheric double arc argon-nitrogen plasma jet at the torch exit is close to the local thermodynamic equilibrium state under our experimental conditions.
Quadrupole transitions in the bound rotational-vibrational spectrum of the deuterium molecular ion
Pilón, Horacio Olivares
2013-01-01
After the study of the three body molecular system H$_2^+$ ({\\it J. Phys. B: At. Mol. Opt. Phys.} {\\bf 45} 065101), their isotope, the deuterium molecular ion D$_2^+$ is studied. The three-body Schr\\"odinger equation is solved using the Lagrange-mesh method in perimetric coordinates. Energies and wave functions for four vibrational states $v=0-3$ and bound or quasibound states for total orbital momenta from 0 to 56 are calculated. The 1986 fundamental constant $m_d=3670.483014\\,m_e$ is used. The obtained energies have an accuracy from about 13 digits for the lowest vibrational state to at least 9 digits for the third vibrational excited state. Quadrupole transition probabilities per time unit between those states over the whole rotational bands were calculated. Extensive results are presented with six significant figures.
Quadrupole transitions in the bound rotational-vibrational spectrum of the hydrogen molecular ion
Pilón, Horacio Olivares
2013-01-01
The three-body Schr\\"odinger equation of the H$_2^+$ hydrogen molecular ion with Coulomb potentials is solved in perimetric coordinates using the Lagrange-mesh method. The Lagrange-mesh method is an approximate variational calculation with variational accuracy and the simplicity of a calculation on a mesh. Energies and wave functions of up to four of the lowest vibrational bound or quasibound states for total orbital momenta from 0 to 40 are calculated. The obtained energies have an accuracy varying from about 13 digits for the lowest vibrational state to at least 9 digits for the third vibrational excited state. With the corresponding wave functions, a simple calculation using the associated Gauss quadrature provides accurate quadrupole transition probabilities per time unit between those states over the whole rotational bands. Extensive results are presented with six significant figures.
ExoMol molecular line lists - XVII The rotation-vibration spectrum of hot SO$_3$
Underwood, Daniel S; Tennyson, Jonathan; Al-Refaie, Ahmed F; Clausen, Sønnik; Fateev, Alexander
2016-01-01
Sulphur trioxide (SO$_3$) is a trace species in the atmospheres of the Earth and Venus, as well as well as being an industrial product and an environmental pollutant. A variational line list for $^{32}$S$^{16}$O$_{3}$, named UYT2, is presented containing 21 billion vibration-rotation transitions. UYT2 can be used to model infrared spectra of SO$_3$ at wavelengths longwards of 2 $\\mu$m ($\
Liang, Yao; Yamaura, Hiroshi; Ouyang, Huajiang
2017-06-01
As friction couples tangential and lateral degrees-of-freedom of a structure at contact interfaces, the resulting asymmetric dynamic system is prone to dynamic instability. Using state-feedback control, such a frictional asymmetric system can be stabilized through assigning the system desirable eigenvalues; but uncertainties in system parameters can cause assigned eigenvalues to deviate from desired locations and thus stability may be lost. This study presents a robust stabilization method that assigns both desirable eigenvalues and their sensitivities and thus render assigned eigenvalues stable and insensitive to perturbations in uncertain contact parameters (the friction coefficient, contact damping, and contact stiffness). This method utilizes receptances of the corresponding symmetric part of the asymmetric system. The optimal control input location is first determined by minimizing the Frobenius norm of the normalized eigen-sensitivity matrix. The normalized eigen-sensitivities indicate that the friction coefficient and contact stiffness intrinsically have similar crucial effects on the stability of the system. To demonstrate the application of the proposed control method, the eigen-sensitivities with respect to only the friction coefficient are assigned. A constrained over-determined least-squares problem is solved to assign both required eigenvalues and eigen-sensitivities. Numerical examples validate the effectiveness of the proposed robust control scheme by Monte Carlo simulations.
Amano, T.
2011-05-01
Rotational transitions of DNC have been observed in the submillimeter-wave region in an extended negative glow discharge in a gas mixture of CD 4 and N 2. The dissociative recombination reaction of DCND + with electrons is thought to be a dominant channel to produce DNC in highly excited vibrational states. The vibrational temperature for the ν3 vibrational mode is found to be about 4000 K, and the rotational lines in levels up to (0 0 8) are observed. The rotational and centrifugal distortion constants are determined for these states along with those for the (1 0 0) state. The measurement accuracy is high enough to determine some higher order vibration-rotation interaction constants.
Mizutori, Shoujirou; Matsuyanagi, Kenichi (Kyoto Univ. (Japan). Dept. of Physics); Shimizu, Y.R.
1991-07-01
Properties of low-lying octupole vibrations (with K=0, 1, 2 and 3) built on superdeformed rotational bands are investigated by means of the RPA in a uniformly rotating frame. Large configuration space composed of 9 major shells is used. Numerical examples are presented for the superdeformed band in {sup 192}Hg as a typical case where appreciable amount of static pairing correlations remains at finite values of the rotational frequency. We obtain strongly collective low-frequency octupole vibrations with K=0, 1 and 2. It is shown that the properties of the K=1 octupole vibrations are especially sensitive to the static pairing correlations. The Coriolis-mixings among these soft octupole vibrations are shown to become important when the rotational frequency {omega}{sub rot} > or approx. 0.2 MeV/{Dirac h}. (author).
Mizutori, S.; Shimizu, Y. R.; Matsuyanagi, K.
1991-07-01
Properties of low-lying octupole vibrations (with K = 0, 1, 2 and 3) built on superdeformed rotational bands are investigated by means of the RPA in a uniformly rotating frame. Large configuration space composed of 9 major shells is used. Numerical examples are presented for the superdeformed band in (192) Hg as a typical case where appreciable amount of static pairing correlations remains at finite values of the rotational frequency. We obtain strongly collective low-frequency octupole vibrations with K = 0, 1 and 2. It is shown that the properties of the K = 1 octupole vibrations are especially sensitive to the static pairing correlations. The Coriolis-mixings among these soft octupole vibrations are shown to become important when the rotational frequency omega_{mathrm{rot}} gtrsim 0.2 MeV/hbar.
Amyay, Badr; Robert, Séverine; Herman, Michel; Fayt, André; Raghavendra, Balakrishna; Moudens, Audrey; Thiévin, Jonathan; Rowe, Bertrand; Georges, Robert
2009-09-21
A high temperature source has been developed and coupled to a high resolution Fourier transform spectrometer to record emission spectra of acetylene around 3 mum up to 1455 K under Doppler limited resolution (0.015 cm(-1)). The nu(3)-ground state (GS) and nu(2)+nu(4)+nu(5) (Sigma(u) (+) and Delta(u))-GS bands and 76 related hot bands, counting e and f parities separately, are assigned using semiautomatic methods based on a global model to reproduce all related vibration-rotation states. Significantly higher J-values than previously reported are observed for 40 known substates while 37 new e or f vibrational substates, up to about 6000 cm(-1), are identified and characterized by vibration-rotation parameters. The 3 811 new or improved data resulting from the analysis are merged into the database presented by Robert et al. [Mol. Phys. 106, 2581 (2008)], now including 15 562 lines accessing vibrational states up to 8600 cm(-1). A global model, updated as compared to the one in the previous paper, allows all lines in the database to be simultaneously fitted, successfully. The updates are discussed taking into account, in particular, the systematic inclusion of Coriolis interaction.
Rotation-Vibration Spectra of Malonaldehyde Obtained with Far-Infrared Synchrotron Radiation
Tokaryk, D. W.; Ross, S. C.; Forthomme, D.; Prescott, J. E.; Yamada, K. M. T.; Ito, F.
2011-06-01
Malonaldehyde is an open 5-membered ring molecule which exhibits interesting quantum-mechancial effects due to tunnelling of one of its protons. This results in a 21 Cm-1 tunnelling-splitting in the ground vibrational state, which has been well-studied by microwave spectroscopy. We have taken far-infrared Fourier transform spectra of malonaldehyde at the Canadian Light Source synchrotron, and have recorded a number of rotation-vibration fundamental bands between 100-1000 Cm-1 at 0.00096 Cm-1 resolution. The data permit us to determine with high precision the changes in the tunnelling-splitting induced by vibrational excitation. We have also observed spectra at 240 and 219 Cm-1 that appear to be transitions from the two components of the ground vibrational state to a common upper state that is not mentioned in conventional vibrational analyses of malonaldehyde. We will offer suggestions as to the nature of the newly-observed state. P. Turner, S. L. Baughcum, S. L. Coy and Z. Smith, J. Am. Chem. Soc. 106 (1984) 2265-2267 T. Baba, T. Tanaka, I. Morino, K. M. T. Yamada and K. Tanaka, J. Chem. Phys. 110 (1999) 4131-4133. A. Alparone and S. Millefiori, Chem. Phys. 290 (2003) 15-25.
Wang, Guangxia; Ma, Lishuang; Xiang, Junfeng; Wang, Ying; Chen, Xuebo; Che, Yanke; Jiang, Hua
2015-11-20
A series of N(2),N(6)-bis(triptycene-9-yl)pyridine-2,6-dicarboxamides 1-4 were designed and synthesized. Due to rotational constraint of the 2,6-diamidopyridine bridge, the triptycene components in the systems are held together. X-ray structures of 1-4 show that the molecules adopt a gear-like geometry in the solid states. DFT (B3LYP/6-31G(d)) calculations predict the gear-like C2 conformation as global minimum structures for 1 and 2 and suggest that, through a slippage transition process, rotation of one triptycene component would give rise to a rocking vibration of the counter component due to the barrier for rotation of the triptycene components. VT NMR studies on 1-4 show that the pair of triptycene components undergo ceaseless slippage at room temperature but nearly freeze at temperatures as low as 183 K. Decreasing the temperature freezes the slippage between triptycene components as well, thus producing the appearance of phase isomers of 3 and 4. The dynamic features of the studied molecules indicate that this kind of molecule is able to function as a kind of molecular transmission device for transforming the mode of motion from rotation to rocking vibration.
Li, Chuan; Sánchez, René-Vinicio; Zurita, Grover; Cerrada, Mariela; Cabrera, Diego
2016-06-17
Fault diagnosis is important for the maintenance of rotating machinery. The detection of faults and fault patterns is a challenging part of machinery fault diagnosis. To tackle this problem, a model for deep statistical feature learning from vibration measurements of rotating machinery is presented in this paper. Vibration sensor signals collected from rotating mechanical systems are represented in the time, frequency, and time-frequency domains, each of which is then used to produce a statistical feature set. For learning statistical features, real-value Gaussian-Bernoulli restricted Boltzmann machines (GRBMs) are stacked to develop a Gaussian-Bernoulli deep Boltzmann machine (GDBM). The suggested approach is applied as a deep statistical feature learning tool for both gearbox and bearing systems. The fault classification performances in experiments using this approach are 95.17% for the gearbox, and 91.75% for the bearing system. The proposed approach is compared to such standard methods as a support vector machine, GRBM and a combination model. In experiments, the best fault classification rate was detected using the proposed model. The results show that deep learning with statistical feature extraction has an essential improvement potential for diagnosing rotating machinery faults.
Vibration and buckling of rotating, pretwisted, preconed beams including Coriolis effects
Subrahmanyam, K. B.; Kaza, K. R. V.
1985-01-01
The effects of pretwist, precone, setting angle and Coriolis forces on the vibration and buckling behavior of rotating, torsionally rigid, cantilevered beams were studied. The beam is considered to be clamped on the axis of rotation in one case, and off the axis of rotation in the other. Two methods are employed for the solution of the vibration problem: (1) one based upon a finite-difference approach using second order central differences for solution of the equations of motion, and (2) based upon the minimum of the total potential energy functional with a Ritz type of solution procedure making use of complex forms of shape functions for the dependent variables. The individual and collective effects of pretwist, precone, setting angle, thickness ratio and Coriolis forces on the natural frequencies and the buckling boundaries are presented. It is shown that the inclusion of Coriolis effects is necessary for blades of moderate to large thickness ratios while these effects are not so important for small thickness ratio blades. The possibility of buckling due to centrifugal softening terms for large values of precone and rotation is shown.
Vibrational Mode Assignment of α-Pinene by Isotope Editing: One Down, Seventy-One To Go
Upshur, Mary Alice; Chase, Hilary M.; Strick, Benjamin F.; Ebben, Carlena J.; Fu, Li; Wang, Hongfei; Thomson, Regan J.; Geiger, Franz M.
2016-05-05
This study aims to reliably assign the vibrational sum frequency generation (SFG) spectrum of α-pinene at the vapor/solid interface using a method involving deuteration of various methyl groups. The synthesis of five different deuterated isotopologues of α-pinene is presented in order to determine the impact that removing contributions from methyl group C$-$H oscillators has on its SFG response. 0.6 cm^{-1} Resolution SFG spectra of these isotopologues show varying degrees of differences in the C–H stretching region when compared to the SFG response of unlabeled α-pinene. The largest spectral changes were observed for the isotopologue containing a fully deuterated vinyl methyl group. Noticeable losses in signal intensities allow us to reliably assign the 2860 cm^{-1} peak to the vinyl methyl symmetric stretch. Furthermore, upon removing the vinyl methyl group entirely by synthesizing apopinene, the steric influence of the unlabeled C_{9}H_{14} fragment on the SFG response of α-pinene SFG can be readily observed. The work presented here brings us one step closer to understanding the vibrational spectroscopy of α-pinene.
Brizuela, Alicia Beatriz; Castillo, María Victoria; Raschi, Ana Beatriz; Davies, Lilian; Romano, Elida; Brandán, Silvia Antonia
2014-03-31
In the present study, a complete assignment of the vibrational spectra of sucrose in aqueous medium was performed combining Pulay's Scaled Quantum Mechanics Force Field (SQMFF) methodology with self-consistent reaction field (SCRF) calculations. Aqueous saturated solutions of sucrose and solutions at different molar concentrations of sucrose in water were completely characterized by infrared, HATR, and Raman spectroscopies. In accordance with reported data of the literature for sucrose, the theoretical structures of sucrose penta and sucrose dihydrate were also optimized in gas and aqueous solution phases by using the density functional theory (DFT) calculations. The solvent effects for the three studied species were analyzed using the solvation PCM/SMD model and, then, their corresponding solvation energies were predicted. The presence of pure water, sucrose penta-hydrate, and sucrose dihydrate was confirmed by using theoretical calculations based on the hybrid B3LYP/6-31G(∗) method and the experimental vibrational spectra. The existence of both sucrose hydrate complexes in aqueous solution is evidenced in the IR and HATR spectra by means of the characteristic bands at 3388, 3337, 3132, 1648, 1375, 1241, 1163, 1141, 1001, 870, 851, 732, and 668cm(-1) while in the Raman spectrum, the groups of bands in the regions 3159-3053cm(-1), 2980, 2954, and 1749-1496cm(-1) characterize the vibration modes of those complexes. The inter and intra-molecular H bond formations in aqueous solution were studied by Natural Bond Orbital (NBO) and Atoms in Molecules theory (AIM) investigation.
Active partial eigenvalue assignment for friction-induced vibration using receptance method
Liang, Y.; Ouyang, H. J.; Yamaura, H.
2016-09-01
Generally, a mechanical system always has symmetric system matrices. Nevertheless, when some non-conservative forces are included, such as friction and aerodynamic force, the symmetry of the stiffness matrix or damping matrix or both violated. Moreover, such an asymmetric system is prone to dynamic instability. Distinct from the eigenvalue assignment for symmetric systems to reassign their natural frequencies, the main purpose of eigenvalue assignment for asymmetric systems is to shift the unstable eigenvalues to the stable region. In this research, only the unstable eigenvalues and eigenvalues which are close to the imaginary axis of the complex eigenvalue plane are assigned due to their predominant influence on the response of the system. The remaining eigenvalues remain unchanged. The state-feedback control gains are obtained by solving the constrained linear least-squares problems in which the linear system matrices are deduced based on the receptance method and the constraint is derived from the unobservability condition. The numerical simulation results demonstrate that the proposed method is capable of partially assigning those targeted eigenvalues of the system for stabilisation.
Wu, Hao; Wang, Weidong; Yan, Yong; Zhang, Shuai; Zu, Hefei; Chen, Weibin
2011-01-01
A non-invasive detecting and analyzing method which used to monitor the working condition of rotating anode X-ray was proposed. Based on the NI development environment, accelerometer, 24-bit high resolution data acquisition card and personal computer were connected to construct the system for collecting the vibration signal of X-ray tube. Results demonstrate that the system could acquire and store the vibration data of X-ray tube quickly and efficiently. The characteristics of vibration, were extracted and processed, which proposed a new approach to detect the malfunction of rotating anode X-ray early and effectively.
Letellier, R; Ghomi, M; Taillandier, E
1989-02-01
A calculated approach based on the Higgs method for assigning the vibration modes of an infinite helicoidal polymeric chain has been performed on the basis of a reliable valence force field. The calculated results allowed the phosphate-backbone marker modes of the A and B forms, to be interpreted. In the dynamic models used, the bases have been omitted and no interchain interaction was considered. The calculation can also interprete quite satisfactorily the characteristic Raman peaks and infrared bands in the 1250-700 cm-1 spectral region arising from the sugar or sugar-phosphate association and reproduce their evolution upon the B----A DNA conformational transition. They clearly show that the phosphate-backbone modes in the above mentioned spectral region constitute the optical branches of the phonon dispersion curves with no detectable variation in the first Brillouin-zone.
A novel torsional exciter for modal vibration testing of large rotating machinery
Sihler, Christof
2006-10-01
A novel exciter for applying a dynamic torsional force to a rotating structure is presented in this paper. It has been developed at IPP in order to perform vibration tests with shaft assemblies of large flywheel generators (synchronous machines). The electromagnetic exciter (shaker) needs no fixture to the rotating shaft because the torque is applied by means of the stator winding of an electrical machine. Therefore, the exciter can most easily be applied in cases where a three-phase electrical machine (a motor or generator) is part of the shaft assembly. The oscillating power for the shaker is generated in a separate current-controlled DC circuit with an inductor acting as a buffer storage of magnetic energy. An AC component with adjustable frequency is superimposed on the inductor current in order to generate pulsating torques acting on the rotating shaft with the desired waveform and frequency. Since this torsional exciter does not require an external power source, can easily be installed (without contact to the rotating structure) and provides dynamic torsional forces which are sufficient for multi-megawatt applications, it is best suited for on-site tests of large rotating machinery.
Modelling and Quasilinear Control of Compressor Surge and Rotating Stall Vibrations
Ranjan Vepa
2010-01-01
Full Text Available An unsteady nonlinear and extended version of the Moore-Greitzer model is developed to facilitate the synthesis of a quasilinear stall vibration controller. The controller is synthesised in two steps. The first step defines the equilibrium point and ensures that the desired equilibrium point is stable. In the second step, the margin of stability at the equilibrium point is tuned or increased by an appropriate feedback of change in the mass flow rate about the steady mass flow rate at the compressor exit. The relatively simple and systematic non-linear modelling and linear controller synthesis approach adopted in this paper clearly highlights the main features on the controller that is capable of inhibiting compressor surge and rotating stall vibrations. Moreover, the method can be adopted for any axial compressor provided its steady-state compressor and throttle maps are known.
Intrinsic and collective structure of an algebraic model of molecular rotation-vibration spectra
Leviatan, A.; Kirson, M.W.
1988-11-15
A geometrical framework is provided for a recently proposed interacting boson model of molecular rotation-vibration spectra. An intrinsic state is defined by way of a boson condensate parametrized in terms of shape variables and is used to generate an energy surface. The global minimum of the energy surface determines an equilibrium condensate which serves as the basis for an exact separation of the Hamiltonian into intrinsic and collective parts. A Bogoliubov treatment of the intrinsic part produces, in leading order, the normal modes of vibration and their frequencies, the collective degrees of freedom being represented by zero-frequency Goldstone modes associated with spontaneous symmetry breaking in the condensate. The method is very useful in interpreting numerical results of the algebraic model, in identifying the capabilities and inadequacies of the Hamiltonian, and in constructing appropriate algebraic Hamiltonians for specific molecules. copyright 1988 Academic Press, Inc.
Thermo-mechanical vibration of rotating axially functionally graded nonlocal Timoshenko beam
Azimi, Majid; Mirjavadi, Seyed Sajad; Shafiei, Navvab; Hamouda, A. M. S.
2017-01-01
The free vibration analysis of rotating axially functionally graded nanobeams under an in-plane nonlinear thermal loading is provided for the first time in this paper. The formulations are based on Timoshenko beam theory through Hamilton's principle. The small-scale effect has been considered using the nonlocal Eringen's elasticity theory. Then, the governing equations are solved by generalized differential quadrature method. It is supposed that the thermal distribution is considered as nonlinear, material properties are temperature dependent, and the power-law form is the basis of the variation of the material properties through the axial of beam. Free vibration frequencies obtained are cantilever type of boundary conditions. Presented numerical results are validated by comparing the obtained results with the published results in the literature. The influences of the nonlocal small-scale parameter, angular velocity, hub radius, FG index and also thermal effects on the frequencies of the FG nanobeams are investigated in detail.
Use of piezoelectric actuators in active vibration control of rotating machinery
Lin, Reng Rong; Palazzolo, Alan B.; Kascak, Albert F.; Montague, Gerald
1990-01-01
Theoretical and test results for the development of piezoelectric-actuator-based active vibration control (AVC) are presented. The evolution of this technology starts with an ideal model of the actuator and progresses to a more sophisticated model where the pushers force the squirrel cage ball bearing supports of a rotating shaft. The piezoelectric pushers consist of a stack of piezoelectric ceramic disks that are arranged on top of one another and connected in parallel electrically. This model consists of a prescribed displacement that is proportional to the input voltage and a spring that represents the stiffness of the stack of piezoelectric disks. System tests were carried out to stabilize the AVC system, verify its effectiveness in controlling vibration, and confirm the theory presented.
Raissi, Heidar; Nowroozi, Alireza; Mohammdi, Reza; Hakimi, Mohammad
2006-11-01
The intramolecular hydrogen bond, molecular structure and vibrational frequencies of tetra-acetylethane have been investigated by means of high-level density functional theory (DFT) methods with most popular basis sets. Fourier transform infrared and Fourier transform Raman spectra of this compound and its deuterated analogue were recorded in the regions 400-4000 cm(-1) and 40-4000 cm(-1), respectively. The calculated geometrical parameters of tetra-acetylethane were compared to the experimental results of this compound and its parent molecule (acetylacetone), obtained from X-ray diffraction. The O...O distance in tetra-acetylethane, about 2.424A, suggests that the hydrogen bond in this compound is stronger than acetylacetone. This conclusion is well supported by the NMR proton chemical shifts and O-H stretching mode at 2626 cm(-1). Furthermore, the calculated hydrogen bond energy in the title compound is 17.22 kcal/mol, which is greater than the acetylacetone value. On the other hand, the results of theoretical calculations show that the bulky substitution in alpha-position of acetylacetone results in an increase of the conjugation of pi electrons in the chelate ring. Finally, we applied the atoms in molecules (AIM) theory and natural bond orbital method (NBO) for detail analyzing the hydrogen bond in tetra-acetylethane and acetylacetone. These results are in agreement with the vibrational spectra interpretation and quantum chemical calculation results. Also, the conformations of methyl groups with respect to the plane of the molecule and with respect to each other were investigated.
Dagdigian, Paul J.
2017-03-01
Collisional parameters describing both the pressure-induced broadening and shifting of isolated lines in the spectrum of the hydroxyl radical in collisions with argon have been determined through quantum scattering calculations using accurate potential energy surfaces describing the OH(X2 Π , A2Σ+)-Ar interactions. These calculations have been carried for pure rotational, vibrational, and electronic transitions. The calculated pressure broadening coefficients are in good agreement with the available measurements in the microwave, infrared, and ultraviolet spectral regions. Computed pressure broadening coefficients as a function of temperature are reported for these three types of transitions.
Vibration-rotation-translation spectrum of molecular hydrogen in fullerite lattices around 80 K
Herman, Roger M.; Lewis, John Courtenay
2009-05-01
Calculations are presented for the fundamental vibration-rotation spectrum of H2 in fcc C60 (fullerite) lattices near 80 K using the approach and the parameters used by Herman and Lewis [Phys. Rev. B 73 (2006) 155408; in: E. Oks, M. Pindzola (Eds.) Spectral Line Shapes, AIP Conference Proceedings, No. 874, American Institute of Physics, 2006, pp. 162-176 (Proceedings of the 18th ICSLS)] at 293 K. Good agreement is found with recent DRIFT spectra of FitzGerald et al. [Personal communication, 2006]. It is argued that our approach cannot be extended to the 10 K spectrum without significant modification.
Test and theory for piezoelectric actuator-active vibration control of rotating machinery
Palazzolo, A. B.; Lin, R. R.; Alexander, R. M.; Kascak, A. F.; Montague, J.
1989-01-01
The application of piezoelectric actuators for active vibration control (AVC) of rotating machinery is examined. Theory is derived and the resulting predictions are shown to agree closely with results of tests performed on an air turbine driven-overhung rotor. The test results show significant reduction in unbalance, transient and sub-synchronous responses. Results from a 30-hour endurance test support the AVD system reliability. Various aspects of the electro-mechanical stability of the control system are also discussed and illustrated. Finally, application of the AVC system to an actual jet engine is discussed.
Vibrational and rotational relaxation in mixtures of water vapor and oxygen
Bass, H. E.; Keeton, R. G.; Williams, D.
1976-01-01
Experimental measurements of sound absorption in air, measurements of ultrasonic absorption in H2O/O2 mixtures at 500 K, and experimental measurements in mixtures of H2O with other impurities have been analyzed to determine the energy transfer rates in mixtures of O2 and H2O as a function of temperature. A set of energy transfer rate coefficients was found that give results consistent with all the experimental data examined and with vibrational energy transfer theory. The rotational relaxation time for H2O/O2 mixtures was determined from the 500 K ultrasonic measurements.
Test and theory for piezoelectric actuator-active vibration control of rotating machinery
Palazzolo, A. B.; Lin, R. R.; Alexander, R. M.; Kascak, A. F.; Montague, J.
1989-01-01
The application of piezoelectric actuators for active vibration control (AVC) of rotating machinery is examined. Theory is derived and the resulting predictions are shown to agree closely with results of tests performed on an air turbine driven-overhung rotor. The test results show significant reduction in unbalance, transient and sub-synchronous responses. Results from a 30-hour endurance test support the AVD system reliability. Various aspects of the electro-mechanical stability of the control system are also discussed and illustrated. Finally, application of the AVC system to an actual jet engine is discussed.
Parmenter, C S; Clegg, S M; Krajnovich, D J; Lu, S
1997-08-05
The state-to-state transfer of rotational and vibrational energy has been studied for S1 glyoxal (CHOCHO) in collisions with D2, N2, CO and C2H4 using crossed molecular beams. A laser is used to pump glyoxal seeded in He to its S1 zero point level with zero angular momentum about its top axis (K' = 0). The inelastic scattering to each of at least 26 S1 glyoxal rotational and rovibrational levels is monitored by dispersed S1-S0 fluorescence. Various collision partners are chosen to investigate the relative influences of reduced mass and the collision pair interaction potential on the competition among the energy transfer channels. When the data are combined with that obtained previously from other collision partners whose masses range from 2 to 84 amu, it is seen that the channel competition is controlled primarily by the kinematics of the collisional interaction. Variations in the intermolecular potential play strictly a secondary role.
Chen, Lin; Sun, Limin; Nagarajaiah, Satish
2016-09-01
Lateral dampers have been extensively studied and implemented for supplementing modal damping in cable vibration mitigation. When considering the cable flexural stiffness that is actually present, albeit small, there is another degree of freedom of the cable at the lateral damper, namely the rotation, that can be constrained by a rotational damper to achieve larger additional damping. This is of particular significance for long cables where the near-anchorage lateral damper alone is usually insufficient. The problem of a cable with bending stiffness, attached with both lateral and rotational dampers at an intermediate point, is therefore considered in this study. The characteristic equation of the resulting system is formulated by assembling the dynamic stiffness from the two segments divided by the damper, which is subsequently solved using argument principle method. Dynamics of the controlled system is thus discussed in general through parametric analysis. For the case where the damper location is close to the anchorage, asymptotic solutions for complex frequency and damping ratio are provided; explicit formulas for determining the optimal damper coefficients are also derived. It is found that when the lateral and rotational damper coefficients are properly balanced, the proposed strategy can achieve up to 30 percent damping enhancement compared to the case with only the lateral damper, in practical cable bending stiffness range.
Vadiraja, G. K.; Mahapatra, D. Roy
2009-03-01
In this paper we incorporate a novel approach to synthesize a class of closed-loop feedback control, based on the variational structure assignment. Properties of a viscoelastic system are used to design an active feedback controller for an undamped structural system with distributed sensor, actuator and controller. Wave dispersion properties of onedimensional beam system have been studied. Efficiency of the chosen viscoelastic model in enhancing damping and stability properties of one-dimensional viscoelastic bar have been analyzed. The variational structure is projected on a solution space of a closed-loop system involving a weakly damped structure with distributed sensor and actuator with controller. These assign the phenomenology based internal strain rate damping parameter of a viscoelastic system to the usual elastic structure but with active control. In the formulation a model of cantilever beam with non-collocated actuator and sensor has been considered. The formulation leads to the matrix identification problem of two dynamic stiffness matrices. The method has been simplified to obtain control system gains for the free vibration control of a cantilever beam system with collocated actuator-sensor, using quadratic optimal control and pole-placement methods.
Yoshida, Ken; Matubayasi, Nobuyuki; Uosaki, Yasuhiro; Nakahara, Masaru
2013-04-07
The rotational couplings, which determine the infrared spectral line shape in the low-density supercritical water, were analyzed as functions of the density and the temperature by applying molecular dynamics simulation to a flexible water model, SPC∕Fw and by varying the moment of inertia of the water through substitution for the H atom in H2O by heavy hydrogen isotopes. The differences in the frequency and the relative intensity between the sharp center peak and the rotational broad side-bands were analyzed for the O-H, O-D, and O-T stretch spectra. The frequency differences between the sharp center peak and the rotational broad side-bands are linearly correlated with the inverse of the moment of inertia of the isotope-substituted water species. The intensity of the sharp peak is associated with the long-time component of the reorientational time correlation function for the stretching bond vector. At 400 °C, where a substantial amount of hydrogen bonds are dynamically persisting, an intensity decrease in the rotational broad side-bands was observed with increasing density from 0.01 to 0.40 g cm(-3), respectively, corresponding to 0.56 and 22.2 M (=mol dm(-3)), orders of magnitude higher than the ideal gas densities. This arises from the decrease in the correlation time of the angular velocity and the rotational couplings due to an increase in the hydrogen-bonding perturbation. The intensity decrease of the rotational side-bands with increasing density is more significant for the water isotopes with heavier hydrogens. At a high temperature of 1200 °C, the rotational side-bands at 0.01 to 0.05 g cm(-3) were more distinct than those at 400 °C, and even at a medium density of 0.40 g cm(-3) a significant signal broadening due to the rotational couplings was clearly observed because of the accelerated rotational momentum. The vibrational spectrum cannot be decomposed into definite chemical clusters for the thermodynamic and kinetic analysis because of the dynamic
Control of seismic and operational vibrations of rotating machines using semi-active mounts
R.Rana; T.T.Soong
2004-01-01
A dual isolation problem for rotating machines consists of isolation of housing structures from the machine vibrations and protection of machines during an earthquake to maintain their functionality. Desirable characteristics of machine mounts for the above two purposes can differ significantly due to difference in nature of the excitation and performance criteria in the two situations. In this paper, relevant response quantities are identified that may be used to quantify performancc and simplified models of rotating machines are presented using which these relevant response quantities may be calculated. Using random vibration approach with a stationary excitation, it is shown that significant improvement in seismic performance is achievable by proper mount design. Results of shaking table experiments performed with a realistic setup using a centrifugal pump are presented. It is concluded that a solution to this dual isolation problem lies in a semi-active.mount capable of switching its properties from‘operation-optimum'to‘seismic-optimum'at the omset of a seismic event.
Nuclear Rotations-Vibrations and the Nuclear Born-Oppenheirmer Method
Zettili, Nouredine
2002-10-01
In this work, we deal with the application of the nuclear Born--Oppenheirmer (NBO) method to the study of nuclear collective motion, notably nuclear rotations and vibrations. The operators describing collective motion are specified within the NBO method from the dynamics of the system. To separate the collective degrees of freedom into rotational and vibrational terms, we transform the collective tensor operator from the lab fixed frame of reference to the frame defined by the principal axes of the system; this transformation diagonalizes the tensor operator. We derive a general expression for the NBO mean energy and show that it contains internal, collective and coupling terms. Then, we specify the approximations that need to be made in order to establish a connection between Bohr's collective model and the NBO method. We show that Bohr's collective Hamiltonian can be recovered from the NBO Hamiltonian only after adopting some rather crude approximations. *The author acknowledges the support of Jacksonville State university to this work through a Research Grant.
Impact of system anisotropy on vibration reduction of rotating machinery and its evaluation method
Lang, Genfeng; Lin, Jing; Liao, Yuhe; Zhao, Ming
2017-09-01
The orbit shape responded from each concerned section of anisotropic rotating machinery varies along with the axial position of unbalance force, especially its parameters like the inclination angle and the major to minor axis ratio. Considering the axial position difference between the original unbalance mass existed and the balancing planes adopted, vibration reduction with balancing could be disturbed by the anisotropy of rotating machinery. Through in-depth analysis on these mechanisms, a method for anisotropy evaluation is presented based on the dispersion characteristics estimation of system difference coefficients. Balancing experiments under different degrees of system difference coefficients dispersion and different unbalance mass distribution are implemented to show the effectiveness of this method. Essentially, the unbalance response of each concerned section is a synthesis of system difference coefficients and unbalance mass. Therefore, as weight coefficients of unbalance mass, the dispersion evaluation indexes of system difference coefficients can be used in distributing the original unbalance mass to further reduce the disturbance of system anisotropy to vibration reduction.
Abboud, D.; Antoni, J.; Sieg-Zieba, S.; Eltabach, M.
2017-02-01
Nowadays, the vibration analysis of rotating machine signals is a well-established methodology, rooted on powerful tools offered, in particular, by the theory of cyclostationary (CS) processes. Among them, the squared envelope spectrum (SES) is probably the most popular to detect random CS components which are typical symptoms, for instance, of rolling element bearing faults. Recent researches are shifted towards the extension of existing CS tools - originally devised in constant speed conditions - to the case of variable speed conditions. Many of these works combine the SES with computed order tracking after some preprocessing steps. The principal object of this paper is to organize these dispersed researches into a structured comprehensive framework. Three original features are furnished. First, a model of rotating machine signals is introduced which sheds light on the various components to be expected in the SES. Second, a critical comparison is made of three sophisticated methods, namely, the improved synchronous average, the cepstrum prewhitening, and the generalized synchronous average, used for suppressing the deterministic part. Also, a general envelope enhancement methodology which combines the latter two techniques with a time-domain filtering operation is revisited. All theoretical findings are experimentally validated on simulated and real-world vibration signals.
New vibration-rotation code for tetraatomic molecules exhibiting wide-amplitude motion: WAVR4
Kozin, Igor N.; Law, Mark M.; Tennyson, Jonathan; Hutson, Jeremy M.
2004-11-01
A general computational method for the accurate calculation of rotationally and vibrationally excited states of tetraatomic molecules is developed. The resulting program is particularly appropriate for molecules executing wide-amplitude motions and isomerizations. The program offers a choice of coordinate systems based on Radau, Jacobi, diatom-diatom and orthogonal satellite vectors. The method includes all six vibrational dimensions plus three rotational dimensions. Vibration-rotation calculations with reduced dimensionality in the radial degrees of freedom are easily tackled via constraints imposed on the radial coordinates via the input file. Program summaryTitle of program: WAVR4 Catalogue number: ADUN Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADUN Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland Licensing provisions: Persons requesting the program must sign the standard CPC nonprofit use license Computer: Developed under Tru64 UNIX, ported to Microsoft Windows and Sun Unix Operating systems under which the program has been tested: Tru64 Unix, Microsoft Windows, Sun Unix Programming language used: Fortran 90 Memory required to execute with typical data: case dependent No. of lines in distributed program, including test data, etc.: 11 937 No. of bytes in distributed program, including test data, etc.: 84 770 Distribution format: tar.gz Nature of physical problem: WAVR4 calculates the bound ro-vibrational levels and wavefunctions of a tetraatomic system using body-fixed coordinates based on generalised orthogonal vectors. Method of solution: The angular coordinates are treated using a finite basis representation (FBR) based on products of spherical harmonics. A discrete variable representation (DVR) [1] based on either Morse-oscillator-like or spherical-oscillator functions [2] is used for the radial coordinates. Matrix elements are computed using an efficient Gaussian quadrature in the angular coordinates and
An ab initio HCN/HNC rotational-vibrational line list and opacity function for astronomy
Harris, Gregory John
HCN/HNC is an important molecule which is found throughout the universe. For example HCN/HNC is known to exist in comets, planetary atmospheres and the interstellar medium. HCN is also an important opacity source in carbon rich stars (C-stars). HCN masers have been observed in the circumstellar material around these C-stars and also in galaxies. Jorgensen and co-workers investigated model carbon star atmospheres in which they included HCN as an opacity source. They found that including a HCN opacity function had a remarkable effect: the atmosphere expanded by five times and the pressure of the atmosphere in the surface layers dropped by one or two orders of magnitude. This suggests that a full and detailed treatment of the rotational-vibrational spectrum of HCN/HNC could have a profound effect on the models of carbon stars, this provides the main motivation in this work. The temperatures of the stars in which HCN is an important opacity source Teff = 2000 - 3000 K. If HCN and HNC are in thermodynamic equilibrium it would be expected that HNC as well as HCN are found in significant populations. The transition dipoles of the fundamental bands of HNC are more than twice as strong as their HCN counter parts. These factors mean that both HCN and HNC will be considered, which makes a semiglobal treatment of the [H,C,N] system necessary. In this thesis an ab initio HCN/HNC linelist, from which accurate spectra and opacity functions can be calculated, is computed. Within this thesis I present least squares fits for ab initio semiglobal potential energy, dipole moment, relativistic correction and adiabatic correction surfaces. The potential energy surface (PES) is morphed for HNC geometries of the potential to improve the HNC representation of the surface. The PES and dipole moment surface (DMS) are used to perform quantum mechanical nuclear motion (rotational-vibrational) calculations with the DVR3D suite of codes. Preliminary calculations are made to optimise a ro-vibrational
Chamon, L.C., E-mail: luiz.chamon@dfn.if.usp.b [Departamento de Fisica Nuclear, Instituto de Fisica da Universidade de Sao Paulo, Caixa Postal 66318, 05315-970, Sao Paulo, SP (Brazil); Carlson, B.V. [Departamento de Fisica, Instituto Tecnologico de Aeronautica, Centro Tecnico Aeroespacial, Sao Jose dos Campos, SP (Brazil)
2010-11-30
We present a large-scale systematics of charge densities, excitation energies and deformation parameters for hundreds of heavy nuclei. The systematics is based on a generalized rotation-vibration model for the quadrupole and octupole modes and takes into account second-order contributions of the deformations as well as the effects of finite diffuseness values for the nuclear densities. We compare our results with the predictions of classical surface vibrations in the hydrodynamical approximation.
MIHAIL PRICOP
2016-06-01
Full Text Available Vulnerable and critical mechanical systems are bearings and drive belts. Signal analysis of vibration highlights the changes in root mean square, the frequency spectrum (frequencies and amplitudes in the time- frequency (Short Time Fourier Transform and Wavelet Transform, are the most used method for faults diagnosis and location of rotating machinery. This article presents the results of an experimental study applied on a di agnostic platform of rotating machinery through three Wavelet methods: (Discrete Wavelet Transform -DWT, Continuous Wavelet Transform -CWT, Wavelet Packet Transform -WPT with different mother wavelet. Wavelet Transform is used to decompose the original sig nal into sub -frequency band signals in order to obtain multiple data series at different resolutions and to identify faults appearing in the complex rotation systems. This paper investigates the use of different mother wavelet functions for drive belts and bearing fault diagnosis. The results demonstrate the possibility of using different mother wavelets in rotary systems diagnosis detecting and locating in this way the faults in bearings and drive belts.
Vibration Analysis of Rotating Tapered Timoshenko Beams by a New Finite Element Model
Bulent Yardimoglu
2006-01-01
Full Text Available A new finite element model is developed and subsequently used for transverse vibrations of tapered Timoshenko beams with rectangular cross-section. The displacement functions of the finite element are derived from the coupled displacement field (the polynomial coefficients of transverse displacement and cross-sectional rotation are coupled through consideration of the differential equations of equilibrium approach by considering the tapering functions of breadth and depth of the beam. This procedure reduces the number of nodal variables. The new model can also be used for uniform beams. The stiffness and mass matrices of the finite element model are expressed by using the energy equations. To confirm the accuracy, efficiency, and versatility of the new model, a semi-symbolic computer program in MATLAB® is developed. As illustrative examples, the bending natural frequencies of non-rotating/rotating uniform and tapered Timoshenko beams are obtained and compared with previously published results and the results obtained from the finite element models of solids created in ABAQUS. Excellent agreement is found between the results of new finite element model and the other results.
Kim, Dongkyu, E-mail: akein@gist.ac.kr; Khalil, Hossam; Jo, Youngjoon; Park, Kyihwan, E-mail: khpark@gist.ac.kr [School of Mechatronics, Gwangju Institute of Science and Technology, Buk-gu, Gwangju, South Korea, 500-712 (Korea, Republic of)
2016-06-28
An image-based tracking system using laser scanning vibrometer is developed for vibration measurement of a rotating object. The proposed system unlike a conventional one can be used where the position or velocity sensor such as an encoder cannot be attached to an object. An image processing algorithm is introduced to detect a landmark and laser beam based on their colors. Then, through using feedback control system, the laser beam can track a rotating object.
Kim, Dongkyu; Khalil, Hossam; Jo, Youngjoon; Park, Kyihwan
2016-06-01
An image-based tracking system using laser scanning vibrometer is developed for vibration measurement of a rotating object. The proposed system unlike a conventional one can be used where the position or velocity sensor such as an encoder cannot be attached to an object. An image processing algorithm is introduced to detect a landmark and laser beam based on their colors. Then, through using feedback control system, the laser beam can track a rotating object.
ExoMol molecular line lists - XIV: The rotation-vibration spectrum of hot SO$_2$
Underwood, Daniel S; Yurchenko, Sergei N; Huang, Xinchuan; Schwenke, David W; Lee, Timothy J; Clausen, Sønnik; Fateev, Alexander
2016-01-01
Sulphur dioxide is well-known in the atmospheres of planets and satellites, where its presence is often associated with volcanism, and in circumstellar envelopes of young and evolved stars as well as the interstellar medium. This work presents a line list of 1.3 billion $^{32}$S$^{16}$O$_2$ vibration-rotation transitions computed using an empirically-adjusted potential energy surface and an ab initio dipole moment surface. The list gives complete coverage up to 8000 cm$^{-1}$ (wavelengths longer than 1.25 $\\mu$m) for temperatures below 2000 K. Infrared absorption cross sections are recorded at 300 and 500 C are used to validated the resulting ExoAmes line list. The line list is made available in electronic form as supplementary data to this article and at www.exomol.com.
Vibration analysis of rotating turbomachinery blades by an improved finite difference method
Subrahmanyam, K. B.; Kaza, K. R. V.
1985-01-01
The problem of calculating the natural frequencies and mode shapes of rotating blades is solved by an improved finite difference procedure based on second-order central differences. Lead-lag, flapping and coupled bending-torsional vibration cases of untwisted blades are considered. Results obtained by using the present improved theory have been observed to be close lower bound solutions. The convergence has been found to be rapid in comparison with the classical first-order finite difference method. While the computational space and time required by the present approach is observed to be almost the same as that required by the first-order theory for a given mesh size, accuracies of practical interest can be obtained by using the improved finite difference procedure with a relatively smaller matrix size, in contrast to the classical finite difference procedure which requires either a larger matrix or an extrapolation procedure for improvement in accuracy.
Transition densities in the context of the generalized rotation-vibration model
Morales Botero, D. F.; Chamon, L. C.; Carlson, B. V.
2017-10-01
A collective model for the description of heavy-ion nuclear structure, called the generalized rotation-vibration model (GRVM), was proposed in an earlier paper. In the present work, we use this model to study transition densities for the low-lying states of several nuclei. In order to evaluate the accuracy of the model, we test the GRVM transition densities in the description of experimental results corresponding to elastic and inelastic electron-nucleus scattering. We also compare the GRVM densities with those arising from microscopic Dirac-Hartree-Bogoliubov theoretical calculations. The GRVM transition densities can be used in future works to calculate folding-type coupling potentials in coupled-channel data analyses for heavy-ion systems.
ExoMol molecular line lists - XIV. The rotation-vibration spectrum of hot SO2
Underwood, Daniel S.; Tennyson, Jonathan; Yurchenko, Sergei N.; Huang, Xinchuan; Schwenke, David W.; Lee, Timothy J.; Clausen, Sønnik; Fateev, Alexander
2016-07-01
Sulphur dioxide is well-known in the atmospheres of planets and satellites, where its presence is often associated with volcanism, and in circumstellar envelopes of young and evolved stars as well as the interstellar medium. This work presents a line list of 1.3 billion 32S16O2 vibration-rotation transitions computed using an empirically adjusted potential energy surface and an ab initio dipole moment surface. The list gives complete coverage up to 8000 cm-1 (wavelengths longer than 1.25 μm) for temperatures below 2000 K. Infrared absorption cross-sections are recorded at 300 and 500 C are used to validated the resulting ExoAmes line list. The line list is made available in electronic form as supplementary data to this article and at www.exomol.com.
ExoMol molecular line lists - XVII. The rotation-vibration spectrum of hot SO3
Underwood, Daniel S.; Yurchenko, Sergei N.; Tennyson, Jonathan; Al-Refaie, Ahmed F.; Clausen, Sønnik; Fateev, Alexander
2016-11-01
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 infrared spectra of SO3 at wavelengths longwards of 2 μm (ν Infrared absorption cross-sections recorded at 300 and 500 C are used to validate the UYT2 line list. The intensities in UYT2 are scaled to match the measured cross-sections. The line list is made available in electronic form as supplementary data to this article and at www.exomol.com.
Wang, Lin; Ishiyama, Tatsuya; Morita, Akihiro
2017-09-14
Using the flexible and polarizable model in the preceding paper, we performed comprehensive analysis of C-H stretching vibrations of ethanol and partially deuterated ones by molecular dynamics (MD) simulation. The overlapping band structures of the C-H stretching region including (i) methyl and methylene, (ii) the number of modes with Fermi resonances, and (iii) different trans/gauche conformers are disentangled by various analysis methods, such as isotope exchange, empirical potential parameter shift analysis, and separate calculations of conformers. The present analysis with MD simulation revealed unified assignment of infrared, Raman, and sum frequency generation (SFG) spectra. The analysis confirmed that the different conformers have significant influence on the assignment of CH2 vibrations. Band components and their signs in the imaginary χ((2)) spectra of SFG under various polarizations are also understood from the common assignment with the infrared and Raman spectra.
Costa, Renyer A.; Pitt, Priscilla Olliveira; Pinheiro, Maria Lucia B.; Oliveira, Kelson M. T.; Salomé, Kahlil Schwanka; Barison, Andersson; Costa, Emmanoel Vilaça
2017-03-01
A combined experimental and theoretical DFT study of the structural, vibrational and electronic properties of liriodenine is presented using B3LYP function with 6-311G (2d, p) basis set. The theoretical geometry optimization data were compared with the X-ray data for a similar structure in the associated literature, showing similar values. In addition, natural bond orbitals (NBOs), HOMO-LUMO energy gap, mapped molecular Electrostatic Potential (MEP) surface calculation, first and second order hyperpolarizabilities were also performed with the same calculation level. Theoretical UV spectrum agreed well with the measured experimental data, with transitions assigned. The molecular electrostatic potential map shows opposite potentials regions that forms hydrogen bonds that stabilize the dimeric form, which were confirmed by the close values related to the C dbnd O bond stretching between the dimeric form and the experimental IR spectra (1654 cm- 1 for the experimental, 1700 cm- 1 for the dimer form). Calculated HOMO/LUMO gaps shows the excitation energy for Liriodenine, justifying its stability and kinetics reaction. Molecular docking studies with Candida albicans dihydrofolate reductase (DHFR) and Candida albicans secreted aspartic protease (SAP) showed binding free energies values of - 8.5 and - 8.3 kcal/mol, suggesting good affinity between the liriodenine and the target macromolecules.
Ghafarian, M.; Ariaei, A., E-mail: ariaei@eng.ui.ac.ir [Department of Mechanical Engineering, Faculty of Engineering, University of Isfahan, Isfahan (Iran, Islamic Republic of)
2016-08-07
The free vibration analysis of a multiple rotating nanobeams' system applying the nonlocal Eringen elasticity theory is presented. Multiple nanobeams' systems are of great importance in nano-optomechanical applications. At nanoscale, the nonlocal effects become non-negligible. According to the nonlocal Euler-Bernoulli beam theory, the governing partial differential equations are derived by incorporating the nonlocal scale effects. Assuming a structure of n parallel nanobeams, the vibration of the system is described by a coupled set of n partial differential equations. The method involves a change of variables to uncouple the equations and the differential transform method as an efficient mathematical technique to solve the nonlocal governing differential equations. Then a number of parametric studies are conducted to assess the effect of the nonlocal scaling parameter, rotational speed, boundary conditions, hub radius, and the stiffness coefficients of the elastic interlayer media on the vibration behavior of the coupled rotating multiple-carbon-nanotube-beam system. It is revealed that the bending vibration of the system is significantly influenced by the rotational speed, elastic mediums, and the nonlocal scaling parameters. This model is validated by comparing the results with those available in the literature. The natural frequencies are in a reasonably good agreement with the reported results.
Rogowski, R. S.; Bair, C. H.; Wade, W. R.; Hoell, J. M.; Copeland, G. E.
1978-01-01
Tunable diode laser spectroscopy is used to measure the infrared vibration-rotation spectra of the ClO radical. The radical is generated in a flow system where a Cl2-He mixture passes through a microwave discharge to dissociate the Cl2. An O3-O2 mixture from an ozone generator is injected into the system downstream of the microwave discharge where O3 combines with Cl to form ClO. By adjusting the gas flow rates to yield an excess of Cl atoms, all the ozone is combined. ClO concentration is measured with UV absorption at 2577 and 2772 A and a deuterium lamp as a continuous source. Total cell pressure is 5.5 torr. The diode laser spectrometer is calibrated with ammonia lines as a reference where possible. The frequency of vibration-rotation lines is expressed as a function of rotational quantum number, fundamental vibrational frequency, and the rotational constants of the upper and lower vibrational states.
Findley, Bret R.; Mylon, Steven E.
2008-01-01
We introduce a computer exercise that bridges spectroscopy and thermodynamics using statistical mechanics and the experimental data taken from the commonly used laboratory exercise involving the rotational-vibrational spectrum of HCl. Based on the results from the analysis of their HCl spectrum, students calculate bulk thermodynamic properties…
Zheng, Rui [Key Laboratory of Magnetic Resonance in Biological Systems, State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Centre for Magnetic Resonance, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan 430071 (China); School of Mathematics and Information Science, North China University of Water Resources and Electric Power, Zhengzhou 450011 (China); Zheng, Limin; Yang, Minghui, E-mail: yplu@ntu.edu.sg, E-mail: yangmh@wipm.ac.cn [Key Laboratory of Magnetic Resonance in Biological Systems, State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Centre for Magnetic Resonance, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan 430071 (China); Lu, Yunpeng, E-mail: yplu@ntu.edu.sg, E-mail: yangmh@wipm.ac.cn [Division of Chemistry and Biological Chemistry, School of Physical and Mathematical Sciences, Nanyang Technological University, 21 Nanyang Link, Singapore 637371 (Singapore)
2015-10-21
Theoretical studies of the potential energy surface (PES) and bound states are performed for the N{sub 2}–N{sub 2}O van der Waals (vdW) complex. A four-dimensional intermolecular PES is constructed at the level of single and double excitation coupled-cluster method with a non-iterative perturbation treatment of triple excitations [CCSD(T)] with aug-cc-pVTZ basis set supplemented with bond functions. Two equivalent T-shaped global minima are located, in which the O atom of N{sub 2}O monomer is near the N{sub 2} monomer. The intermolecular fundamental vibrational states are assigned by inspecting the orientation of the nodal surface of the wavefunctions. The calculated frequency for intermolecular disrotation mode is 23.086 cm{sup −1}, which is in good agreement with the available experimental data of 22.334 cm{sup −1}. A negligible tunneling splitting with the value of 4.2 MHz is determined for the ground vibrational state and the tunneling splitting increases as the increment of the vibrational frequencies. Rotational levels and transition frequencies are calculated for both isotopomers {sup 14}N{sub 2}–N{sub 2}O and {sup 15}N{sub 2}–N{sub 2}O. The accuracy of the PES is validated by the good agreement between theoretical and experimental results for the transition frequencies and spectroscopic parameters.
Cassam-Chenaï, P., E-mail: cassam@unice.fr; Rousseau, G.; Ilmane, A. [University Nice Sophia Antipolis, CNRS, LJAD, UMR 7351, 06100 Nice (France); Bouret, Y. [University Nice Sophia Antipolis, CNRS, LPMC, UMR 7336, 06100 Nice (France); Rey, M. [Groupe de Spectrométrie Moléculaire et Atmosphérique, CNRS UMR 6089, BP 1039, F-51687 Reims Cedex 2 (France)
2015-07-21
In previous works, we have introduced an alternative perturbation scheme to find approximate solutions of the spectral problem for the rotation-vibration molecular Hamiltonian. An important feature of our approach is that the zero order Hamiltonian is the direct product of a purely vibrational Hamiltonian with the identity on the rotational degrees of freedom. The convergence of our method for the methane vibrational ground state was very satisfactory and our predictions were quantitative. In the present article, we provide further details on the implementation of the method in the degenerate and quasi-degenerate cases. The quasi-degenerate version of the method is tested on excited polyads of methane, and the results are assessed with respect to a variational treatment. The optimal choice of the size of quasi-degenerate spaces is determined by a trade-off between speed of convergence of the perturbation series and the computational effort to obtain the effective super-Hamiltonian.
陈光巨; 刘若庄
1997-01-01
An efficient angular momentum method is presented and used to derive analytic expressions for the vibration-rotational kinetic energy operator of polyatomic molecules.The vibration-rotational kinetic energy operator is expressed in terms of the total angular momentum operator J,the angular momentum operator J and the momentum operator p conjugate to Z in the molecule-fixed frame Not only the method of derivation is simpler than that in the previous work,but also the expressions ot the kinetic energy operators arc more compact.Particularly,the operator is easily applied to different vibrational or rovibrational problems of the polyatomic molecules by variations of matrix elements Gn of a mass-dependent constant symmetric matrix
Parmenter, Charles S.; Clegg, Samuel M.; Krajnovich, Douglas J.; Lu, Shao-ping
1997-01-01
The state-to-state transfer of rotational and vibrational energy has been studied for S1 glyoxal (CHOCHO) in collisions with D2, N2, CO and C2H4 using crossed molecular beams. A laser is used to pump glyoxal seeded in He to its S1 zero point level with zero angular momentum about its top axis (K′ = 0). The inelastic scattering to each of at least 26 S1 glyoxal rotational and rovibrational levels is monitored by dispersed S1–S0 fluorescence. Various collision partners are chosen to investigate the relative influences of reduced mass and the collision pair interaction potential on the competition among the energy transfer channels. When the data are combined with that obtained previously from other collision partners whose masses range from 2 to 84 amu, it is seen that the channel competition is controlled primarily by the kinematics of the collisional interaction. Variations in the intermolecular potential play strictly a secondary role. PMID:11038560
Vibrational-rotational spectra of GaF and global multi-isotopologue analysis
Uehara, Hiromichi; Horiai, Koui; Katsuie, Shunsuke
2016-07-01
In total, 521 vibrational-rotational spectral lines of the Δv = 1 transitions of 69GaF and 71GaF up to bands v = 5-4 and 4-3, respectively, were recorded in emission with a Fourier-transform spectrometer at unapodized resolution 0.010 cm-1 in range 625-660 cm-1. The response of a HgCdTe detector enforced the lower limit, 625 cm-1. To calibrate accurately the spectral lines, the absorption spectrum of CO2 was simultaneously recorded, using dual sample cells, to serve as wavenumber standards. A set of 782 spectral lines comprising all present vibrational-rotational spectra of 69GaF and 71GaF, the reported laser-diode measurements of the Δv = 1 band sequence and the reported rotational spectra was subjected to a global multi-isotopologue analysis through fitting with 11 isotopically invariant, irreducible molecular parameters in a single set. Normalized standard deviation 1.093 indicates a satisfactory fit. For the effects of the breakdown of the Born-Oppenheimer approximation on GaF, the values of non-Born-Oppenheimer parameters ΔBGa, ΔωGa and r1qGa(=r1qF) are experimentally determined for the first time. To facilitate the calculations or predictions of spectral frequencies, the values of the Dunham coefficients of 24 Yij and 81 band parameters for both 69GaF and 71GaF were back-calculated with uncertainties using the 11 evaluated molecular parameters. To date, various types of effective Be, re, ωe, and k have been reported for GaF. Because, in the present work, Dunham coefficients Yij are algebraically expressed with the genuine Be, ωe, ai (i = 1, …) and the non-Born-Oppenheimer correction parameters, the exact expressions for the physical significance of effective quantities are derivable. The various effective quantities of Be, re, ωe and k calculated with these expressions for the physical significance and the determined values of the fitted parameters of GaF agree satisfactorily with the reported values. The physical significance of the conventional
Pedersen, Thomas Bondo; Kongsted, Jacob; Crawford, T. Daniel; Ruud, Kenneth
2009-01-01
The specific optical rotation of (S)-fluoro-oxirane in gas phase and solution is predicted using time-dependent density functional theory (B3LYP functional) and coupled cluster linear response theory. Upon vibrational averaging, the coupled cluster singles and doubles model predicts the gas phase specific optical rotation to be 8.1° (dm g/cm3)-1 at 355 nm at room temperature. This is an order of magnitude smaller than the B3LYP result of 68.4° (dm g/cm3)-1. The main source of this discrepancy is the electronic contribution at the equilibrium geometry. The effects of cyclohexane and acetonitrile solvents are calculated for both the electronic and vibrational contributions with the B3LYP functional. The specific optical rotation is estimated to change significantly depending on the polarity of the solvent, increasing in cyclohexane and decreasing in acetonitrile.
Dinardo, Giuseppe; Fabbiano, Laura; Vacca, Gaetano
2016-06-01
The aim of the paper is to introduce a parameter indicating a possible progressive deterioration of rotating machinery affected by any dynamic misalignment (due to increasing eccentricities, uneven mass distribution, propagating cracks, etc.). Such parameter, which has to be considered as a damage index, is based on a series of post-processing algorithms to be implemented on the vibration signals acquired on static supporting elements. The vibrations acquired from rotating machinery could be influenced by non-stationary and non-linear features, especially when the rotating elements are affected by dynamical unbalances due to misalignments or uneven mass distribution. The authors use the Hibert-Huang Transform tool, that is able to decompose the original signal into Intrinsic Mode Functions (IMFs), each of them holding quite significant information about the instantaneous frequencies and the energy content of the original signal.
Bai, Zheng-Jian; Chen, Mei-Xiang; Datta, Biswa Nath
2013-02-01
The partial quadratic eigenvalue assignment problem (PQEAP) is to compute a pair of feedback matrices such that a small number of unwanted eigenvalues in a structure are reassigned to suitable locations while keeping the remaining large number of eigenvalues and the associated eigenvectors unchanged. The problem arises in active vibration control of structures. For real-life applications, it is not enough just to compute the feedback matrices. They should be computed in such a way that both closed-loop eigenvalue sensitivity and feedback norms are as small as possible. Also, for practical effectiveness, the time-delay between the measurement of the state and implementation of the feedback controller should be considered while solving the PQEAP. These problems are usually solved using only system matrices and do not necessarily take advantage of the receptances which are available by measurements. In this paper, we propose hybrid methods, combining the system matrices and measured receptances, for solutions of the multi-input PQEAP and the minimum-norm PQEAP, both for systems with and without time-delay. These hybrid methods are more efficient than the standard methods which only use the system matrices and not the receptances. These hybrid methods also offer several other computational advantages over the standard methods. Our results generalize the recent work by Ram et al. [Partial pole placement with time delay in structures using the receptance and the system matrices, Linear Algebra and its Applications 434 (2011) 1689-1696]. The results of numerical experiments demonstrate the effectiveness of the proposed methods.
Kongsted, Jacob; Ruud, Kenneth
2008-01-01
We present a study of solvent effects on the zero-point vibrational corrections (ZPVC) to optical rotations and nuclear magnetic resonance shielding constants of solvated molecules. The model used to calculate vibrational corrections rely on an expansion of the potential and property surfaces around an effective molecular geometry and includes both harmonic and anharmonic corrections. Numerical examples are presented for ( S)-propylene oxide in various solvents as well as for acetone and the three diazene molecules. We find that solvent effects on the ZPVCs may be significant and in some cases crucial to accurately predict solvent shifts on molecular properties.
Leiweke, Robert John
2004-09-01
A new trans-rotational temperature diagnostic with ±50K accuracy has been developed for use in nonequilibrium, low temperature, monatomic gases seeded with carbon monoxide (CO). The scheme utilizes single- photon laser induced fluorescence (LIF) of CO under vibrationally-excited conditions in which single-photon transitions from the CO X1Σ + ground electronic state to upper electronic A1Π or D'1Σ+ states become accessible to a tunable, narrowband ArF excimer laser at 193 nm. Two vibrationally excited environments in which the chemistry is well understood were used as a testbed; an optically-pumped 3% CO/Ar plasma at 100 torr and a 4% CO/He d.c. glow discharge at 8 torr. The LIF saturation limit was experimentally investigated and diagnostic advantages of either regime discussed. For the optically-pumped CO/Ar plasma, a spatially-averaged LIF temperature of 536 ± 103 K (2σ) was obtained from rotationally resolved X 1Σ+ (v' = 20) → D '1Σ+ (v' = 2) LIF excitation spectra. Temperature measurements pumping the X 1Σ+ (v' = 7) → A 1Π (v' = 1) 4th Positive (528 ± 51 K) were also found to compare well with line-of-sight Fourier Transform-InfraRed (FT-IR) emission measurements (536 ± 10 K). Spatially averaged FT- IR spectroscopy of the CO 1st overtone was used to verify that an adequate vibrational population (˜0.1%) existed within the positive column of the CO/He d.c. glow discharge. The A-X (7,1) transition was pumped and subsequent (8,1) emission at 200.8 nm collected. The resulting rotational spectral peaks were assigned and a subset used to determine a spatially averaged rotational temperature of 432 ± 44 K on the discharge centerline. This was found to be in good agreement with FT-IR spectroscopy measurements (395 ± 10 K). As a prelude to Planar-LIF (PLIF) temperature measurements, vibrationally-resolved emission from laser excitation of various rotational lines within the A-X and D'-X bands were used to investigate spectral interferences. This
Transition from vibrational to rotational character in low-lying states of hypernuclei
Mei, H.; Hagino, K.; Yao, J. M.; Motoba, T.
2017-07-01
In order to clarify the nature of hypernuclear low-lying states, we carry out a comprehensive study of the structure of Λ 145-155Sm hypernuclei, which exhibit a transition from vibrational to rotational character as the neutron number increases. To this end, we employ a microscopic particle-core coupling scheme based on a covariant density functional theory. We find that the positive-parity ground-state band in the hypernuclei shares a similar structure to that of the corresponding core nucleus. That is, regardless of whether the core nucleus is spherical or deformed, each hypernuclear state is dominated by the single configuration of the Λ particle in the s1 /2 state (Λ s1 /2 ) coupled to one core state of the ground band. In contrast, the low-lying negative-parity states mainly consist of Λ p1 /2 and Λ p3 /2 configurations coupled to plural nuclear core states. We show that, while the mixing amplitude between these configurations is negligibly small in spherical and weakly deformed nuclei, it strongly increases as the core nucleus undergoes a transition to a well deformed shape, which is consistent with the Nilsson wave functions. We demonstrate that the structure of these negative-parity states with spin I can be well understood based on a naive L S coupling scheme, with total orbital angular momentum L =[I ⊗1 ] and spin angular momentum S =1 /2 .
The in-plane free vibration of an elastically supported thin ring rotating at high speeds revisited
Lu, T.; Tsouvalas, A.; Metrikine, A. V.
2017-08-01
The in-plane free vibration of a rotating thin ring is revisited in this paper. A new model is proposed which accounts for the elastic foundation and the through-thickness variation of the radial stress. The emphasis is placed on a proper consideration of the geometrical nonlinearity, which is essential for the consistent modelling of the ring stiffening resulting from the radial expansion caused by rotation. The in-plane stability of a thin ring rotating at relatively high speeds is analysed thoroughly. It is shown that the ring can become unstable should the rotational speed exceed a critical value. This result is new as in most known to the authors previous studies the stability problem is either not considered or it is stated that the in-plane vibration of a rotating ring is stable. In the studies which did address the instability, the conclusions and the employed models are prone to criticism. A parametric study is conducted to illustrate the effects of the ring properties on the in-plane stability. Finally, modes, which appear as stationary displacement patterns of the ring to an observer in the space-fixed reference system, are investigated. It is shown that the stationary patterns can occur prior to the onset of the instability for certain ring parameters.
Loukhovitski, Boris I.; Sharipov, Alexander S.; Starik, Alexander M.
2016-06-01
Electronic dipole moment and static polarizability functions for some diatomic molecules (H2, N2, O2, NO, OH, CO, CH, HF and HCl) that are important for combustion and atmospheric chemistry are calculated by using ab initio methods over a broad range of internuclear distances. Using the ab initio calculated data on the electric properties and potential energy functions, the effective values of dipole moment and static polarizability as well as the energy levels of these molecules in individual vibrational and rotational states until the dissociation threshold are determined. It is revealed that, for the ground electronic states of molecules under study, the excitation of molecule vibrations can affect the averaged dipole moment and static polarizability substantially, whereas the effect of excitation of the rotational states is less pronounced.
F. Botta
2013-10-01
Full Text Available Damping of vibrations is often required to improve both the performances and the integrity of engiengineering structures, e.g. gas turbine blades. In [24] some of the authors have proposed a new function to control the multimode vibrations of a fixed beam. In this article this methodology has been extended to a rotating cantileverbeam. To develop an effective control strategy, and optimize the placement of the active piezoelectric elements in terms of vibrations amplitude reduction, a procedure has been developed and a new analytical solution has been proproposed. The results obtained have been corroborated by comparison with the results from a multi-physics finite elements package (COMSOL and data from other models available in the literature.
Zou, Luyao; Widicus Weaver, Susanna L.
2016-06-01
Three new weak bands of the Ar-H2O vibration-rotation-tunneling spectrum have been measured in the millimeter wavelength range. These bands were predicted from combination differences based on previously measured bands in the submillimeter region. Two previously reported submillimeter bands were also remeasured with higher frequency resolution. These new measurements allow us to obtain accurate information on the Coriolis interaction between the 101 and 110 states. Here we report these results and the associated improved molecular constants.
Amat, G.
1988-08-01
This paper deals with the calculation of rotation-vibration energy levels of CO/sub 2/ using ''effective normal coordinates''. The formula giving the diagonal matrix elements of the transformed Hamiltonian in terms of quantum numbers and spectroscopic constants can be written in a form simpler than the one previously published and more convenient for the solution of the inverse problem.
陈光巨; 刘若庄
1996-01-01
The vibration-rotational kinetic energy operators of four-particle system in various coordinates are derived using a new and simple angular momentum method. The operators are respectively suitable for studying the systems described by scattering coordinate, valence coordinate, Radau coordinate, Radau/Jacobi and Jacobi/valence hybrid coordinates and so on. Certain properties of these operators and their possible applications are discussed.
Seth, Michael; Pernpointner, Markus; Bowmaker, Graham A.; Schwerdtfeger, Peter
The vibrational-rotational dependence of the nuclear quadrupole coupling constant (NQCC) for the isotopes 2H, 7Li, 23Na, 39K, and 35Cl is analysed in detail for the diatomic Group 1 chlorides HCl, LiCl, NaCl and KCl. The potential energy curves were calculated pointwise by using coupled cluster techniques. The electric field gradients (EFGs) and dipole moments were obtained analytically from a QCISD procedure using the Z vector method. Generally the calculated spectroscopic properties are in very good agreement with experimental data. Relativistic effects taken into account by a coupled cluster Douglas-Kroll procedure can safely be neglected for the electric field gradients up to potassium. The Inglis model which explains the trend and magnitudes of EFGs within an ionic model of weakly polarized atoms is analysed. According to this model the derivatives of the EFG, ∂nq (R)/∂Rn , with respect to the internuclear distance R should show alternating sign behaviour with increasing power n. Hence, the mechanical anharmonicity (deviation from Hooke's law potential) and the electrical anharmonicity (curvature of q(R)) are of different sign, and we expect partial cancellation of anharmonicity effects in the vibrational dependence of the NQCCs. Nevertheless, a perturbative vibrational-rotational analysis reveals a strong dependence of the chlorine and Group 1 element NQCCs on the vibrational level due to dominating mechanical anharmonicity.
Rotational character change of the one-phonon and two-phonon $\\gamma$ vibration in odd-$A$ nuclei
Matsuzaki, Masayuki
2014-01-01
\\item[Background] The $\\gamma$ vibration is the most typical low-lying collective motion prevailing the nuclear chart. But only few one-phonon rotational bands in odd-$A$ nuclei have been known. Furthermore, two-phonon states, even the band head, have been observed in a very limited number of nuclides not only of odd-$A$ but even-even. \\item[Purpose] Among them, that in $^{105}$Mo is unique in that Coriolis effects are expected to be stronger than in $^{103}$Nb and $^{105}$Nb on which theoretical studies were reported. Then the purpose of the present work is to study $^{105}$Mo paying attention to rotational character change of the one-phonon and two-phonon bands in comparison with the present author's previous studies on $^{103}$Nb and $^{105}$Nb. \\item[Method] The particle-vibration coupling model based on the cranking model and the random-phase approximation is used to calculate the vibrational states in rotating odd-$A$ nuclei. \\item[Results] The present model reproduces the observed yrast zero-phonon and...
Pirali, O.; Gruet, S. [AILES Beamline, Synchrotron SOLEIL, l’Orme des Merisiers, Saint-Aubin, 91192 Gif-sur-Yvette cedex (France); Institut des Sciences Moléculaires d’Orsay, UMR8214 CNRS – Université Paris-Sud, Bât. 210, 91405 Orsay cedex (France); Kisiel, Z. [Institute of Physics, Polish Academy of Sciences, Al. Lotników 32/46, 02-668 Warsaw (Poland); Goubet, M. [Laboratoire de Physique des Lasers, Atomes et Molécules, UMR 8523 CNRS - Université Lille 1, Bâtiment P5, F-59655 Villeneuve d’Ascq Cedex (France); Martin-Drumel, M. A.; Cuisset, A.; Hindle, F.; Mouret, G. [Laboratoire de Physico-Chimie de l’Atmosphère, EA-4493, Université du Littoral – Côte d’Opale, 59140 Dunkerque (France)
2015-03-14
Polycyclic aromatic hydrocarbons (PAHs) are highly relevant for astrophysics as possible, though controversial, carriers of the unidentified infrared emission bands that are observed in a number of different astronomical objects. In support of radio-astronomical observations, high resolution laboratory spectroscopy has already provided the rotational spectra in the vibrational ground state of several molecules of this type, although the rotational study of their dense infrared (IR) bands has only recently become possible using a limited number of experimental set-ups. To date, all of the rotationally resolved data have concerned unperturbed spectra. We presently report the results of a high resolution study of the three lowest vibrational states of quinoline C{sub 9}H{sub 7}N, an N-bearing naphthalene derivative. While the pure rotational ground state spectrum of quinoline is unperturbed, severe complications appear in the spectra of the ν{sub 45} and ν{sub 44} vibrational modes (located at about 168 cm{sup −1} and 178 cm{sup −1}, respectively). In order to study these effects in detail, we employed three different and complementary experimental techniques: Fourier-transform microwave spectroscopy, millimeter-wave spectroscopy, and Fourier-transform far-infrared spectroscopy with a synchrotron radiation source. Due to the high density of states in the IR spectra of molecules as large as PAHs, perturbations in the rotational spectra of excited states should be ubiquitous. Our study identifies for the first time this effect and provides some insights into an appropriate treatment of such perturbations.
Park, G Barratt; Saladrigas, Catherine A; Field, Robert W
2016-01-01
The $\\mathrm{\\tilde{C}}$ $^1$B$_2$ state of SO$_2$ has a double-minimum potential in the antisymmetric stretch coordinate, such that the minimum energy geometry has nonequivalent SO bond lengths. However, low-lying levels with odd quanta of antisymmetric stretch (b$_2$ vibrational symmetry) have not previously been observed because transitions into these levels from the zero-point level of the $\\mathrm{\\tilde{X}}$ state are vibronically forbidden. We use IR-UV double resonance to observe the b$_2$ vibrational levels of the $\\mathrm{\\tilde{C}}$ state below 1600 cm$^{-1}$ of vibrational excitation. This enables a direct characterization of the vibrational level staggering that results from the double-minimum potential. In addition, it allows us to deperturb the strong $c$-axis Coriolis interactions between levels of a$_1$ and b$_2$ vibrational symmetry, and to determine accurately the vibrational dependence of the rotational constants in the distorted $\\mathrm{\\tilde{C}}$ electronic state.
Haress, Nadia G.; Al-Omary, Fatmah; El-Emam, Ali A.; Mary, Y. Sheena; Panicker, C. Yohannan; Al-Saadi, Abdulaziz A.; War, Javeed Ahmad; Van Alsenoy, Christian
2015-01-01
FT-IR and FT-Raman spectra of 2-(Adamantan-1-yl)-5-(4-nitrophenyl)-1,3,4-oxadiazole were recorded and analyzed. The vibrational wavenumbers were computed using DFT quantum chemical calculations. The data obtained from wavenumber calculations are used to assign vibrational bands obtained experimentally. The energy barriers of the internal rotations about the Csbnd C bonds connecting the oxadiazole to the adamantane and benzene rings are reported. The geometrical parameters (DFT) of the title compound are in agreement with the XRD results. The calculated HOMO and LUMO energies allow the calculations of atomic and molecular properties and they also showed that charge transfer occurs in the molecule. A detailed molecular picture of the title compound and its interactions were obtained from NBO analysis. As can be seen from the MEP map of the title compound, which regions having the negative potential are over the electro negative atoms, the region having the positive potential are over the phenyl and adamantine rings and the remaining species are surrounded by zero potential. The molecular docking studies reveal that the adamantyl derivative may exhibit C-South African HIV-proteas inhibitory activity.
Trommsdorff, H.P.; Zelsmann, H.R.
1985-01-01
Far-infrared (20–230 cm–1) absorption spectra of p-benzoquinone-h4,-d4 and of toluquinone have been measured. In the vapor phase, the lowest frequency vibration of these three compounds is found at 88.9, 87.5, and 82.3 cm–1, respectively. In the condensed phase the frequency increases by
Trommsdorff, H.P.; Zelsmann, H.R.
1985-01-01
Far-infrared (20–230 cm–1) absorption spectra of p-benzoquinone-h4,-d4 and of toluquinone have been measured. In the vapor phase, the lowest frequency vibration of these three compounds is found at 88.9, 87.5, and 82.3 cm–1, respectively. In the condensed phase the frequency increases by approximate
杨小震
1995-01-01
A method of simulation of vibrational spectra by using the "internal coordinatecorrelation" based on molecular dynamics algorithms and auto-correlation function has been developed.The in-ternal coordinates,such as bond stretching,bond angle bending,out-of-plane bending and torsion,are treatedas the dynamic variables to obtain a density spectrum or the "internal coordinate correlation" spectrum Theadvantages of this method are as follows:i)it is easier to assign vibration modes for the density spectra;ii)itsimply connects the Fourier transformed "internal coordinate correlation" function to the eigenvectors innormal coordinate analysis;iii)it is a basis for simulating IR and Raman active spectra of a large molecularsystem.
Andersen, J.; Heimdal, J.; Mahler, D. W.; Nelander, B.; Larsen, R. Wugt
2014-03-01
Terahertz absorption spectra have been recorded for the weakly bound CO2-H2O complex embedded in cryogenic neon matrices at 2.8 K. The three high-frequency van der Waals vibrational transitions associated with out-of-plane wagging, in-plane rocking, and torsional motion of the isotopic H2O subunit have been assigned and provide crucial observables for benchmark theoretical descriptions of this systems' flat intermolecular potential energy surface. A (semi)-empirical value for the zero-point energy of 273 ± 15 cm-1 from the class of intermolecular van der Waals vibrations is proposed and the combination with high-level quantum chemical calculations provides a value of 726 ± 15 cm-1 for the dissociation energy D0.
Andersen, J.; Mahler, D. W.; Larsen, R. Wugt, E-mail: rewl@kemi.dtu.dk [Department of Chemistry, Technical University of Denmark, Kemitorvet 206, 2800 Kgs. Lyngby (Denmark); Heimdal, J.; Nelander, B. [MAX-IV Laboratory, Lund University, P. O. Box 118, 22100 Lund (Sweden)
2014-03-07
Terahertz absorption spectra have been recorded for the weakly bound CO{sub 2}–H{sub 2}O complex embedded in cryogenic neon matrices at 2.8 K. The three high-frequency van der Waals vibrational transitions associated with out-of-plane wagging, in-plane rocking, and torsional motion of the isotopic H{sub 2}O subunit have been assigned and provide crucial observables for benchmark theoretical descriptions of this systems’ flat intermolecular potential energy surface. A (semi)-empirical value for the zero-point energy of 273 ± 15 cm{sup −1} from the class of intermolecular van der Waals vibrations is proposed and the combination with high-level quantum chemical calculations provides a value of 726 ± 15 cm{sup −1} for the dissociation energy D{sub 0}.
Hong, Liu; Qu, Yongzhi; Dhupia, Jaspreet Singh; Sheng, Shuangwen; Tan, Yuegang; Zhou, Zude
2017-02-27
The localized failures of gears introduce cyclic-transient impulses in the measured gearbox vibration signals. These impulses are usually identified from the sidebands around gear-mesh harmonics through the spectral analysis of cyclo-stationary signals. However, in practice, several high-powered applications of gearboxes like wind turbines are intrinsically characterized by nonstationary processes that blur the measured vibration spectra of a gearbox and deteriorate the efficacy of spectral diagnostic methods. Although order-tracking techniques have been proposed to improve the performance of spectral diagnosis for nonstationary signals measured in such applications, the required hardware for the measurement of rotational speed of these machines is often unavailable in industrial settings. Moreover, existing tacho-less order-tracking approaches are usually limited by the high time-frequency resolution requirement, which is a prerequisite for the precise estimation of the instantaneous frequency. To address such issues, a novel fault-signature enhancement algorithm is proposed that can alleviate the spectral smearing without the need of rotational speed measurement. This proposed tacho-less diagnostic technique resamples the measured acceleration signal of the gearbox based on the optimal warping path evaluated from the fast dynamic time-warping algorithm, which aligns a filtered shaft rotational harmonic signal with respect to a reference signal assuming a constant shaft rotational speed estimated from the approximation of operational speed. The effectiveness of this method is validated using both simulated signals from a fixed-axis gear pair under nonstationary conditions and experimental measurements from a 750-kW planetary wind turbine gearbox on a dynamometer test rig. The results demonstrate that the proposed algorithm can identify fault information from typical gearbox vibration measurements carried out in a resource-constrained industrial environment.
Hong, Liu; Qu, Yongzhi; Dhupia, Jaspreet Singh; Sheng, Shuangwen; Tan, Yuegang; Zhou, Zude
2017-09-01
The localized failures of gears introduce cyclic-transient impulses in the measured gearbox vibration signals. These impulses are usually identified from the sidebands around gear-mesh harmonics through the spectral analysis of cyclo-stationary signals. However, in practice, several high-powered applications of gearboxes like wind turbines are intrinsically characterized by nonstationary processes that blur the measured vibration spectra of a gearbox and deteriorate the efficacy of spectral diagnostic methods. Although order-tracking techniques have been proposed to improve the performance of spectral diagnosis for nonstationary signals measured in such applications, the required hardware for the measurement of rotational speed of these machines is often unavailable in industrial settings. Moreover, existing tacho-less order-tracking approaches are usually limited by the high time-frequency resolution requirement, which is a prerequisite for the precise estimation of the instantaneous frequency. To address such issues, a novel fault-signature enhancement algorithm is proposed that can alleviate the spectral smearing without the need of rotational speed measurement. This proposed tacho-less diagnostic technique resamples the measured acceleration signal of the gearbox based on the optimal warping path evaluated from the fast dynamic time-warping algorithm, which aligns a filtered shaft rotational harmonic signal with respect to a reference signal assuming a constant shaft rotational speed estimated from the approximation of operational speed. The effectiveness of this method is validated using both simulated signals from a fixed-axis gear pair under nonstationary conditions and experimental measurements from a 750-kW planetary wind turbine gearbox on a dynamometer test rig. The results demonstrate that the proposed algorithm can identify fault information from typical gearbox vibration measurements carried out in a resource-constrained industrial environment.
Andersen, Jonas; Heimdal, J.; Wallin Mahler Andersen, Denise; Nelander, B.; Larsen, René Wugt
2014-01-01
Terahertz absorption spectra have been recorded for the weakly bound CO2–H2O complex embedded in cryogenic neon matrices at 2.8 K. The three high-frequency van der Waals vibrational transitions associated with out-of-plane wagging, in-plane rocking, and torsional motion of the isotopic H2O subunit have been assigned and provide crucial observables for benchmark theoretical descriptions of this systems’ flat intermolecular potential energy surface. A (semi)-empirical value for the zero-point e...
Andersen, J.; Heimdal, Jimmy; Mahler, D W; Nelander, Bengt; Wugt Larsen, R
2014-01-01
Terahertz absorption spectra have been recorded for the weakly bound CO2-H2O complex embedded in cryogenic neon matrices at 2.8 K. The three high-frequency van der Waals vibrational transitions associated with out-of-plane wagging, in-plane rocking, and torsional motion of the isotopic H2O subunit have been assigned and provide crucial observables for benchmark theoretical descriptions of this systems' flat intermolecular potential energy surface. A (semi)-empirical value for the zero-poi...
Ab initio potential energy surface and vibration-rotation energy levels of silicon dicarbide, SiC2.
Koput, Jacek
2016-10-01
The accurate ground-state potential energy surface of silicon dicarbide, SiC2 , has been determined from ab initio calculations using the coupled-cluster approach. Results obtained with the conventional and explicitly correlated coupled-cluster methods were compared. The core-electron correlation, higher-order valence-electron correlation, and scalar relativistic effects were taken into account. The potential energy barrier to the linear SiCC configuration was predicted to be 1782 cm(-1) . The vibration-rotation energy levels of the SiC2 , (29) SiC2 , (30) SiC2 , and SiC(13) C isotopologues were calculated using a variational method. The experimental vibration-rotation energy levels of the main isotopologue were reproduced to high accuracy. In particular, the experimental energy levels of the highly anharmonic vibrational ν3 mode of SiC2 were reproduced to within 6.7 cm(-1) , up to as high as the v3 = 16 state.
Jone Pradeepa, S; Sundaraganesan, N
2014-05-05
In this present investigation, the collective experimental and theoretical study on molecular structure, vibrational analysis and NBO analysis has been reported for 2-aminofluorene. FT-IR spectrum was recorded in the range 4000-400 cm(-1). FT-Raman spectrum was recorded in the range 4000-50 cm(-1). The molecular geometry, vibrational spectra, and natural bond orbital analysis (NBO) were calculated for 2-aminofluorene using Density Functional Theory (DFT) based on B3LYP/6-31G(d,p) model chemistry. (13)C and (1)H NMR chemical shifts of 2-aminofluorene were calculated using GIAO method. The computed vibrational and NMR spectra were compared with the experimental results. The total energy distribution (TED) was derived to deepen the understanding of different modes of vibrations contributed by respective wavenumber. The experimental UV-Vis spectra was recorded in the region of 400-200 nm and correlated with simulated spectra by suitably solvated B3LYP/6-31G(d,p) model. The HOMO-LUMO energies were measured with time dependent DFT approach. The nonlinearity of the title compound was confirmed by hyperpolarizabilty examination. Using theoretical calculation Molecular Electrostatic Potential (MEP) was investigated.
Condition monitoring of PARR-1 rotating machines by vibration analysis technique
Qadir Javed
2014-01-01
Full Text Available Vibration analysis is a key tool for preventive maintenance involving the trending and analysis of machinery performance parameters to detect and identify developing problems before failure and extensive damage can occur. A lab-based experimental setup has been established for obtaining fault-free and fault condition data. After this analysis, primary and secondary motor and pump vibration data of the Pakistan Research Reactor-1 were obtained and analyzed. Vibration signatures were acquired in horizontal, vertical, and axial directions. The 48 vibration signatures have been analyzed to assess the operational status of motors and pumps. The vibration spectrum has been recorded for a 2000 Hz frequency span with a 3200 lines resolution. The data collected should be helpful in future Pakistan Research Reactor-1 condition monitoring.
DVR3D: a program suite for the calculation of rotation-vibration spectra of triatomic molecules
Tennyson, Jonathan; Kostin, Maxim A.; Barletta, Paolo; Harris, Gregory J.; Polyansky, Oleg L.; Ramanlal, Jayesh; Zobov, Nikolai F.
2004-11-01
The DVR3D program suite calculates energy levels, wavefunctions, and where appropriate dipole transition moments, for rotating and vibrating triatomic molecules. Potential energy and, where necessary, dipole surfaces must be provided. Expectation values of geometrically defined functions can be calculated, a feature which is particularly useful for fitting potential energy surfaces. The programs use an exact (within the Born-Oppenheimer approximation) Hamiltonian and offer a choice of Jacobi or Radau internal coordinates and several body-fixed axes. Rotationally excited states are treated using an efficient two-step algorithm. The programs uses a Discrete Variable Representation (DVR) based on Gauss-Jacobi and Gauss-Laguerre quadrature for all 3 internal coordinates and thus yields a fully point-wise representation of the wavefunctions. The vibrational step uses successive diagonalisation and truncation which is implemented for a number of possible coordinate orderings. The rotational, expectation value and transition dipole programs exploit the savings offered by performing integrals on a DVR grid. The new version has been rewritten in FORTRAN 90 to exploit the dynamic array allocations and the algorithm for dipole and spectra calculations have been substantially improved. New modules allow the z-axis to be embedded perpendicular to the plane of the molecule and for the calculation of expectation values. Program summaryTitle of the program: DVR3D suite Catalogue number: ADTI Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADTI Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland Programming language: Fortran 90 No. of lines in distributed program, including test data, etc.: 61 574 No. of bytes in distributed program, including test data, etc.: 972 404 Distribution format: tar.gz New version summaryTitle of program: DVR3DRJZ Catalogue number: ADTB Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADTB Program obtainable
ExoMol molecular line lists - XVI: The rotation-vibration spectrum of hot H$_2$S
Azzam, Ala'a A A; Yurchenko, Sergei N; Naumenko, Olga V
2016-01-01
This work presents the AYT2 line list: a comprehensive list of 114 million $^{1}$H$_2$$^{32}$S vibration-rotation transitions computed using an empirically-adjusted potential energy surface and an {\\it ab initio} dipole moment surface. The line list gives complete coverage up to 11000 \\cm\\ (wavelengths longer than 0.91 $\\mu$m) for temperatures up to 2000 K. Room temperature spectra can be simulated up to 20000 \\cm\\ (0.5 $\\mu$m) but the predictions at visible wavelengths are less reliable. AYT2 is made available in electronic form as supplementary data to this article and at \\url{www.exomol.com}.
Shatalov, M
2009-05-01
Full Text Available stream_source_info Shatalov2_2009.pdf.txt stream_content_type text/plain stream_size 22572 Content-Encoding UTF-8 stream_name Shatalov2_2009.pdf.txt Content-Type text/plain; charset=UTF-8 1 DYNAMICS OF ROTATING... AND VIBRATING THIN HEMISPHERICAL SHELL WITH MASS AND DAMPING IMPERFECTIONS AND PARAMETRICALLY DRIVEN BY DISCRETE ELECTRODES Michael Shatalov1,2 and Charlotta Coetzee2 1Sensor Science and Technology (SST) of CSIR Material Science and Manufacturing (MSM...
ExoMol molecular line lists - XVI. The rotation-vibration spectrum of hot H2S
Azzam, Ala'a. A. A.; Tennyson, Jonathan; Yurchenko, Sergei N.; Naumenko, Olga V.
2016-08-01
This work presents the AYT2 line list: a comprehensive list of 115 million 1H232S vibration-rotation transitions computed using an empirically adjusted potential energy surface and an ab initio dipole moment surface. The line list gives complete coverage up to 11 000 cm-1 (wavelengths longer than 0.91 μm) for temperatures up to 2000 K. Room temperature spectra can be simulated up to 20 000 cm-1 (0.5 μm) but the predictions at visible wavelengths are less reliable. AYT2 is made available in electronic form as supplementary data to this paper at www.exomol.com.
Kiana, Samaneh; Yazdanbakhsh, Mohammad; Jamialahmadi, Mina; Tayyari, Sayyed Faramarz
2014-09-15
[Fe3O(OOCH)6(H2O)3]OOCH·HCOOH, and [Cr3O(OOCH)6(H2O)3]OOCH·2.5HNO3 were synthesized and the molecular structure and vibrational assignments of their cations were investigated by means of density functional theory (DFT) calculations. The harmonic vibrational frequencies of [Fe3O(OOCH)6(H2O)3]+ and [Cr3O(OOCH)6(H2O)3]+ were obtained at the UB3LYP level using a series of basis sets. The topological properties of the charge distribution of both cations in their ground states are discussed in detail by means of natural bond orbital (NBO) theory and of [Fe3O(OOCH)6(H2O)3]+ by the quantum theory of atoms in molecules (AIM). The calculated geometrical parameters and vibrational frequencies were compared with the experimental results. The scaled theoretical frequencies and the structural parameters were found to be in good agreement with the experimental data.
Ghalla, Houcine; Issaoui, Noureddine; Castillo, María Victoria; Brandán, Silvia Antonia; Flakus, Henryk T.
2014-03-01
The structural and vibrational properties of cyclic dimer of 2-furoic acid (2FA) were predicted by combining the available experimental infrared and Raman spectra in the solid phase and ab initio calculations based on density functional theory (DFT) with Pople's basis sets. The calculations show that there are two cyclic dimers for the title molecule that have been theoretically determined in the gas phase, and that only one of them, cis conformer, is present in the solid phase. The complete assignment of the 66 normal vibrational modes for the cis cyclic dimer was performed using the Pulay's Scaled Quantum Mechanics Force Field (SQMFF) methodology. Four strong bands in the infrared spectrum at 1583, 1427, 1126 and 887 cm-1 and the group of bands in the Raman spectrum at 1464, 1452, 1147, 1030, 885, 873, 848, 715 and 590 cm-1 are characteristic of the dimeric form of 2FA in the solid phase. In this work, the calculated structural and vibrational properties of both dimeric species were analyzed and compared between them. In addition, three types of atomic charges, bond orders, possible charge transfer, topological properties of the furan rings, Natural Bond Orbital (NBO) and Atoms in Molecules (AIM) theory calculations were employed to study the stabilities and intermolecular interactions of the both dimers of 2FA.
DOU Wei; LIU Zhan-sheng
2009-01-01
To overcome the limitations of traditional monitoring methods, based on vibration parameter image of rotating machinery, this paper presents an abnormality online monitoring method suitable for rotating machinery using the negative selection mechanism of biology immune system. This method uses techniques of biology clone and learning mechanism to improve the negative selection algorithm to generate detectors possessing different monitoring radius, covers the abnormality space effectively, and avoids such problems as the low efficiency of generating detectors, etc. The result of an example applying the presented monitoring method shows that this method can solve the difficulty of obtaining fault samples preferably and extract the turbine state character effec tively, it also can detect abnormality by causing various fault of the turbine and obtain the degree of abnormality accurately. The exact monitoring precision of abnormality indicates that this method is feasible and has better on-line quality, accuracy and robustness.
Boissoles, J.; Boulet, C.; Robert, D.; Green, S.
1987-01-01
Line coupling coefficients resulting from rotational excitation of CO perturbed by He are computed within the infinite order sudden approximation (IOSA) and within the energy corrected sudden approximation (ECSA). The influence of this line coupling on the 1-0 CO-He vibration-rotation band shape is then computed for the case of weakly overlapping lines in the 292-78 K temperature range. The IOS and ECS results differ only at 78 K by a weak amount at high frequencies. Comparison with an additive superposition of Lorentzian lines shows strong modifications in the troughs between the lines. These calculated modifications are in excellent quantitative agreement with recent experimental data for all the temperatures considered. The applicability of previous approaches to CO-He system, based on either the strong collision model or exponential energy gap law, is also discussed.
Rotation-vibration mixing of heteronuclear dimers in strong electric fields
Gonzalez-Ferez, R. [Granada Univ., Dept. de Fisica Moderna and Instituto ' ' Carlos 1' ' de Fisica Teorica y Computacional (Spain); Schmelcher, P. [Theoretische Chemie, Physikalisch-Chemisches Institut, Heidelberg (Germany); Heidelberg Univ., Physikalisches Institut (Germany)
2005-11-15
We investigate the evolution of the ro-vibrational spectrum of heteronuclear diatomic molecules exposed to a strong static electric field. The field induces avoided crossings causing a strong mixing of the electrically dressed ro-vibrational states. At the avoided crossing the molecular configuration is a strongly distorted and asymmetric one showing well-pronounced localization effects of the corresponding probability densities. The potential impact of our findings on the state-selective chemical reaction dynamics is discussed. (authors)
Rotations and vibrations of water molecule inside the fullerene cage: infrared study of H2O@C60
Room, Toomas; Shugai, A.; Nagel, U.; Mamone, S.; Krachmalnicoff, A.; Whitby, R. J.; Levitt, M. H.; Nishida, T.; Murata, Y.; Lei, Xuegong; Li, Yongjun; Turro, N. J.
2015-03-01
Water is the second molecule after hydrogen what has been trapped inside the cage of a C60 molecule by the molucular surgery method. We studied isolated water molecule isotopologs H2O, D2O, and HDO in the solid phase at cryogenic temperatures using IR spectroscopy. The water molecule rotation transitions were observed in the THz and vibration-rotation transitions in the mid-IR range. The slow conversion between para and ortho water allowed us to record the time evolution of spectra and to separate ortho and para absorption lines of water. The similarity of the rotation spectrum of caged water to water in the gas phase indicates that water is free to rotate in the C60 cage even at temperature as low as 3 K. However, spectral lines show a splitting of about 0.5 meV what is not compatible with the icosahedral symmetry of C60. Different models (e.g. crystal field effects in solid C60, C60 cage distortions) will be discussed. This work was supported by institutional research funding IUT23-3 of the Estonian Ministry of Education and Research.
Ercolani, Gianfranco
2005-01-01
The finite-difference boundary-value method is a numerical method suited for the solution of the one-dimensional Schrodinger equation encountered in problems of hindered rotation. Further, the application of the method, in combination with experimental results for the evaluation of the rotational energy barrier in ethane is presented.
Toy, Mehmet; Tanak, Hasan
2016-01-05
In the present work, a combined experimental and theoretical study on ground state molecular structure, spectroscopic and nonlinear optical properties of azo compound 3'-chloro-4-dimethlamino azobenzene are reported. The molecular geometry, vibrational wavenumbers and the first order hyperpolarizability of the title compound were calculated with the help of density functional theory computations. The optimized geometric parameters obtained by using DFT (B3LYP/6-311++G(d,p)) show good agreement with the experimental data. The vibrational transitions were identified based on the recorded FT-IR spectra in the range of 4000-400cm(-1) for solid state. The (1)H isotropic chemical shifts with respect to TMS were also calculated using the gauge independent atomic orbital (GIAO) method and compared with the experimental data. Using the TD-DFT method, electronic absorption spectra of the title compound have been predicted, and good agreement is determined with the experimental ones. To investigate the NLO properties of the title compound, the polarizability and the first hyperpolarizability were calculated using the density functional B3LYP method with the 6-311++G(d,p) basis set. According to results, the title compound exhibits non-zero first hyperpolarizability value revealing second order NLO behavior. In addition, DFT calculations of the title compound, molecular electrostatic potential and frontier molecular orbitals were also performed at 6-311++G(d,p) level of theory.
Toy, Mehmet; Tanak, Hasan
2016-01-01
In the present work, a combined experimental and theoretical study on ground state molecular structure, spectroscopic and nonlinear optical properties of azo compound 3‧-chloro-4-dimethlamino azobenzene are reported. The molecular geometry, vibrational wavenumbers and the first order hyperpolarizability of the title compound were calculated with the help of density functional theory computations. The optimized geometric parameters obtained by using DFT (B3LYP/6-311++G(d,p)) show good agreement with the experimental data. The vibrational transitions were identified based on the recorded FT-IR spectra in the range of 4000-400 cm-1 for solid state. The 1H isotropic chemical shifts with respect to TMS were also calculated using the gauge independent atomic orbital (GIAO) method and compared with the experimental data. Using the TD-DFT method, electronic absorption spectra of the title compound have been predicted, and good agreement is determined with the experimental ones. To investigate the NLO properties of the title compound, the polarizability and the first hyperpolarizability were calculated using the density functional B3LYP method with the 6-311++G(d,p) basis set. According to results, the title compound exhibits non-zero first hyperpolarizability value revealing second order NLO behavior. In addition, DFT calculations of the title compound, molecular electrostatic potential and frontier molecular orbitals were also performed at 6-311++G(d,p) level of theory.
Lin, J.; Zheng, Y. B.
2012-07-01
The main goal of this paper is to develop a novel approach for vibration control on a piezoelectric rotating truss structure. This study will analyze the dynamics and control of a flexible structure system with multiple degrees of freedom, represented in this research as a clamped-free-free-free truss type plate rotated by motors. The controller has two separate feedback loops for tracking and damping, and the vibration suppression controller is independent of position tracking control. In addition to stabilizing the actual system, the proposed proportional-derivative (PD) control, based on genetic algorithm (GA) to seek the primary optimal control gain, must supplement a fuzzy control law to ensure a stable nonlinear system. This is done by using an intelligent fuzzy controller based on adaptive neuro-fuzzy inference system (ANFIS) with GA tuning to increase the efficiency of fuzzy control. The PD controller, in its assisting role, easily stabilized the linear system. The fuzzy controller rule base was then constructed based on PD performance-related knowledge. Experimental validation for such a structure demonstrates the effectiveness of the proposed controller. The broad range of problems discussed in this research will be found useful in civil, mechanical, and aerospace engineering, for flexible structures with multiple degree-of-freedom motion.
Khouri, T.; Vlemmings, W. H. T.; Ramstedt, S.; Lombaert, R.; Maercker, M.; De Beck, E.
2016-11-01
We report the serendipitous detection with ALMA of the vibrationally-excited pure-rotational CO transition $v=1, J=3-2$ towards five asymptotic giant branch (AGB) stars, $o$ Cet, R Aqr, R Scl, W Aql, and $\\pi^1$ Gru. The observed lines are formed in the poorly-understood region located between the stellar surface and the region where the wind starts, the so-called warm molecular layer. We successfully reproduce the observed lines profiles using a simple model. We constrain the extents, densities, and kinematics of the region where the lines are produced. R Aqr and R Scl show inverse P-Cygni line profiles which indicate infall of material onto the stars. The line profiles of $o$ Cet and R Scl show variability. The serendipitous detection towards these five sources shows that vibrationally-excited rotational lines can be observed towards a large number of nearby AGB stars using ALMA. This opens a new possibility for the study of the innermost regions of AGB circumstellar envelopes.
Khouri, T; Ramstedt, S; Lombaert, R; Maercker, M; De Beck, E
2016-01-01
We report the serendipitous detection with ALMA of the vibrationally-excited pure-rotational CO transition $v=1, J=3-2$ towards five asymptotic giant branch (AGB) stars, $o$ Cet, R Aqr, R Scl, W Aql, and $\\pi^1$ Gru. The observed lines are formed in the poorly-understood region located between the stellar surface and the region where the wind starts, the so-called warm molecular layer. We successfully reproduce the observed lines profiles using a simple model. We constrain the extents, densities, and kinematics of the region where the lines are produced. R Aqr and R Scl show inverse P-Cygni line profiles which indicate infall of material onto the stars. The line profiles of $o$ Cet and R Scl show variability. The serendipitous detection towards these five sources shows that vibrationally-excited rotational lines can be observed towards a large number of nearby AGB stars using ALMA. This opens a new possibility for the study of the innermost regions of AGB circumstellar envelopes.
Kim, In-Ho; Jang, Seon-Jun; Jung, Hyung-Jo
2013-07-01
In this paper, an innovative strategy for improving the performance of a recently developed rotational energy harvester is proposed. Its performance can be considerably enhanced by replacing the electromagnetic induction part, consisting of moving permanent magnets and a fixed solenoid coil, with a moving mass and a rotational generator (i.e., an electric motor). The proposed system is easily tuned to the natural frequency of a target structure using the position change of a proof mass. Owing to the high efficiency of the rotational generator, the device can more effectively harness electrical energy from the wind-induced vibration of a stay cable. Also, this new configuration makes the device more compact and geometrically tunable. In order to validate the effectiveness of the new configuration, a series of laboratory and field tests are carried out with the prototype of the proposed device, which is designed and fabricated based on the dynamic characteristics of the vibration of a stay cable installed in an in-service cable-stayed bridge. From the field test, it is observed that the normalized output power of the proposed system is 35.67 mW (m s-2)-2, while that of the original device is just 5.47 mW (m s-2)-2. These results show that the proposed device generates much more electrical energy than the original device. Moreover, it is verified that the proposed device can generate sufficient electricity to power a wireless sensor node placed on a cable under gentle-moderate wind conditions.
Delahaye, Thibault, E-mail: thibault.delahaye@univ-reims.fr; Rey, Michaël, E-mail: michael.rey@univ-reims.fr; Tyuterev, Vladimir G. [Groupe de Spectrométrie Moléculaire et Atmosphérique, UMR CNRS 7331, BP 1039, F-51687, Reims Cedex 2 (France); Nikitin, Andrei [Laboratory of Theoretical Spectroscopy, Institute of Atmospheric Optics, Russian Academy of Sciences, 634055 Tomsk, Russia and Quamer, State University of Tomsk (Russian Federation); Szalay, Péter G. [Institute of Chemistry, Eötvös Loránd University, P.O. Box 32, H-1518 Budapest (Hungary)
2014-09-14
In this paper we report a new ground state potential energy surface for ethylene (ethene) C{sub 2}H{sub 4} obtained from extended ab initio calculations. The coupled-cluster approach with the perturbative inclusion of the connected triple excitations CCSD(T) and correlation consistent polarized valence basis set cc-pVQZ was employed for computations of electronic ground state energies. The fit of the surface included 82 542 nuclear configurations using sixth order expansion in curvilinear symmetry-adapted coordinates involving 2236 parameters. A good convergence for variationally computed vibrational levels of the C{sub 2}H{sub 4} molecule was obtained with a RMS(Obs.–Calc.) deviation of 2.7 cm{sup −1} for fundamental bands centers and 5.9 cm{sup −1} for vibrational bands up to 7800 cm{sup −1}. Large scale vibrational and rotational calculations for {sup 12}C{sub 2}H{sub 4}, {sup 13}C{sub 2}H{sub 4}, and {sup 12}C{sub 2}D{sub 4} isotopologues were performed using this new surface. Energy levels for J = 20 up to 6000 cm{sup −1} are in a good agreement with observations. This represents a considerable improvement with respect to available global predictions of vibrational levels of {sup 13}C{sub 2}H{sub 4} and {sup 12}C{sub 2}D{sub 4} and rovibrational levels of {sup 12}C{sub 2}H{sub 4}.
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.
Grubb, Michael P.; Coulter, Philip M.; Marroux, Hugo J. B.; Hornung, Balazs; McMullen, Ryan S.; Orr-Ewing, Andrew J.; Ashfold, Michael N. R.
2016-11-01
Spectroscopically observing the translational and rotational motion of solute molecules in liquid solutions is typically impeded by their interactions with the solvent, which conceal spectral detail through linewidth broadening. Here we show that unique insights into solute dynamics can be made with perfluorinated solvents, which interact weakly with solutes and provide a simplified liquid environment that helps to bridge the gap in our understanding of gas- and liquid-phase dynamics. Specifically, we show that in such solvents, the translational and rotational cooling of an energetic CN radical can be observed directly using ultrafast transient absorption spectroscopy. We observe that translational-energy dissipation within these liquids can be modelled through a series of classic collisions, whereas classically simulated rotational-energy dissipation is shown to be distinctly faster than experimentally measured. We also observe the onset of rotational hindering from nearby solvent molecules, which arises as the average rotational energy of the solute falls below the effective barrier to rotation induced by the solvent.
Palings, I; van den Berg, E M; Lugtenburg, J; Mathies, R A
1989-02-21
Resonance Raman vibrational spectra of the retinal chromophore in bathorhodopsin have been obtained after regenerating bovine visual pigments with an extensive series of 13C- and deuterium-labeled retinals. A low-temperature spinning cell technique was used to produce high-quality bathorhodopsin spectra exhibiting resolved hydrogen out-of-plane wagging vibrations at 838, 850, 858, 875, and 921 cm-1. The isotopic shifts and a normal coordinate analysis permit the assignment of these lines to the HC7 = C8H Bg, C14H, C12H, C10H, and C11H hydrogen out-of-plane wagging modes, respectively. The coupling constant between the C11H and C12H wags as well as the C12H wag force constant are unusually low compared to those of retinal model compounds. This quantitatively confirms the lack of coupling between the C11H and C12H wags and the low C12H wag vibrational frequency noted earlier by Eyring et al. [(1982) Biochemistry 21, 384]. The force constants for the C10H and C14H wags are also significantly below the values observed in model compounds. We suggest that the perturbed hydrogen out-of-plane wagging and C-C stretching force constants for the C10-C11 = C12-C13 region of the chromophore in bathorhodopsin result from electrostatic interactions with a charged protein residue. This interaction may also contribute to the 33 kcal/mol energy storage in bathorhodopsin.
Reid, W M; Seavor, C; Taylor, R G
1991-01-01
This article discusses the application of a zero-one approach to the development of a total program schedule that assigns students to all required clinical courses in an academic nursing program. The approach is based on an operations research technique, zero-one programming. Unlike zero-one programming, the objective function in this formulation is arbitrary; any solution that meets the constraints of the system is acceptable. Also described in this article are the constraints that limit flexibility of student assignments (i.e., available clinical sites and units, instructors, day or evening, maximum class sizes, order of courses), a solution to the scheduling problem at Saint Joseph's (which involves 1,067 equations), and suggestions for the general utility of a zero-one approach for similar administrative problems.
Jagiełowicz-Ryznar C.
2016-12-01
Full Text Available The numerical calculations results of torsional vibration of the multi-cylinder crankshaft in the serial combustion engine (MC, including a viscous damper (VD, at complex forcing, were shown. In fact, in the MC case the crankshaft rotation forcings spectrum is the sum of harmonic forcing whose amplitude can be compared with the amplitude of the 1st harmonic. A significant impact, in the engine operational velocity, on the vibration damping process of MC, may be the amplitude of the 2nd harmonic of a forcing moment. The calculations results of MC vibration, depending on the amplitude of the 2nd harmonic of the forcing moment, for the first form of the torsional vibration, were shown. Higher forms of torsional vibrations have no practical significance. The calculations assume the optimum damping coefficient VD, when the simple harmonic forcing is equal to the base critical velocity of the MC crankshaft.
Kryvohuz, M; Marcus, R A
2010-06-14
A classical theory is proposed to describe the non-RRKM effects in activated asymmetric top triatomic molecules observed numerically in classical molecular dynamics simulations of ozone. The Coriolis coupling is shown to result in an effective diffusive energy exchange between the rotational and vibrational degrees of freedom. A stochastic differential equation is obtained for the K-component of the rotational angular momentum that governs the diffusion.
McBride, William R.; McBride, Daniel R.
2016-08-01
The Daniel K. Inouye Solar Telescope (DKIST) will be the largest solar telescope in the world, with a 4-meter off-axis primary mirror and 16 meter rotating Coudé laboratory within the telescope pier. The off-axis design requires a mount similar to an 8-meter on-axis telescope. Both the telescope mount and the Coudé laboratory utilize a roller bearing technology in place of the more commonly used hydrostatic bearings. The telescope enclosure utilizes a crawler mechanism for the altitude axis. As these mechanisms have not previously been used in a telescope, understanding the vibration characteristics and the potential impact on the telescope image is important. This paper presents the methodology used to perform jitter measurements of the enclosure and the mount bearings and servo system in a high-noise environment utilizing seismic accelerometers and high dynamic-range data acquisition equipment, along with digital signal processing (DSP) techniques. Data acquisition and signal processing were implemented in MATLAB. In the factory acceptance testing of the telescope mount, multiple accelerometers were strategically located to capture the six axes-of-motion of the primary and secondary mirror dummies. The optical sensitivity analysis was used to map these mirror mount displacements and rotations into units of image motion on the focal plane. Similarly, tests were done with the Coudé rotator, treating the entire rotating instrument lab as a rigid body. Testing was performed by recording accelerometer data while the telescope control system performed tracking operations typical of various observing scenarios. The analysis of the accelerometer data utilized noise-averaging fast Fourier transform (FFT) routines, spectrograms, and periodograms. To achieve adequate dynamic range at frequencies as low as 3Hz, the use of special filters and advanced windowing functions were necessary. Numerous identical automated tests were compared to identify and select the data sets
Müller, H S P; Pearson, J C; Ordu, M H; Wehres, N; Lewen, F
2016-01-01
Methyl cyanide is an important trace molecule in space, especially in star-forming regions where it is one of the more common molecules used to derive kinetic temperatures. We want to obtain accurate spectroscopic parameters of minor isotopologs of methyl cyanide in their lowest excited v8 = 1 vibrational states to support astronomical observations, in particular, with interferometers such as ALMA. The laboratory rotational spectrum of methyl cyanide in natural isotopic composition has been recorded from the millimeter to the terahertz regions. Transitions with good signal-to-noise ratios could be identified for the three isotopic species CH3(13)CN, (13)CH3CN, and CH3C(15)N up to about 1.2 THz (J" <= 66). Accurate spectroscopic parameters were obtained for all three species. The present data were already instrumental in identifying v8 = 1 lines of methyl cyanide with one (13)C in IRAM 30 m and ALMA data toward Sagittarius B2(N).
An Intermolecular Vibration Model for Lattice Ice
Quinn M. Brewster
2010-06-01
Full Text Available Lattice ice with tetrahedral arrangement is studied using a modified Einstein’s model that incorporates the hindered translational and rotational vibration bands into a harmonic oscillation system. The fundamental frequencies for hindered translational and rotational vibrations are assigned based on the intermolecular vibration bands as well as thermodynamic properties from existing experimental data. Analytical forms for thermodynamic properties are available for the modified model, with three hindered translational bands at (65, 229, 229 cm-1 and three effective hindered rotational bands at 560 cm-1. The derived results are good for temperatures higher than 30 K. To improve the model below 30 K, Lorentzian broadening correction is added. This simple model helps unveil the physical picture of ice lattice vibration behavior.
PENG Zhi-Min; DING Yan-Jun; ZHAI Xiao-Doug; YANG Qian-Suo; JIANG Zong-Lin
2011-01-01
The aim is to resolve the difficulties of measurement of temperature at several thousands of Celsius degrees for some unstable non-equilibrium gas flows. Based on the molecular spectroscopy theory and inherent molecular structure characteristics of the CN radical, the dependence of the spectral profile on the rotational temperature (RT), vibrational temperature (VT) and optical apparatus function are numerically explored within some certain ranges. Meanwhile, by comparing the numerically calculated spectra with the experimental spectra of the CN radical, the corresponding RT and VT of the plasma induced by the interaction of the laser pulse from an oscillated Nd: YAG laser with the coal target are determined, respectively. In addition, a short discussion on the thermodynamic state and the energy transfer process of the CN radical is also given.%@@ The aim is to resolve the difficulties of measurement of temperature at several thousands of Celsius degrees for some unstable non-equilibrium gas flows.Based on the molecular spectroscopy theory and inherent molecular structure characteristics of the CN radical, the dependence of the spectral profile on the rotational temperature (RT), vibrational temperature(VT)and optical apparatus function are numerically explored within some certain ranges.Meanwhile, by comparing the numerically calculated spectra with the experimental spectra of the CN radical, the corresponding RT and VT of the plasma induced by the interaction of the laser pulse from an oscillated Nd:YAG laser with the coal target are determined, respectively.In addition, a short discussion on the thermodynamic state and the energy transfer process of the CN radical is also given.
Bettens, Ryan P A
2003-01-15
Collins' method of interpolating a potential energy surface (PES) from quantum chemical calculations for reactive systems (Jordan, M. J. T.; Thompson, K. C.; Collins, M. A. J. Chem. Phys. 1995, 102, 5647. Thompson, K. C.; Jordan, M. J. T.; Collins, M. A. J. Chem. Phys. 1998, 108, 8302. Bettens, R. P. A.; Collins, M. A. J. Chem. Phys. 1999, 111, 816) has been applied to a bound state problem. The interpolation method has been combined for the first time with quantum diffusion Monte Carlo calculations to obtain an accurate ground state zero-point energy, the vibrationally average rotational constants, and the vibrationally averaged internal coordinates. In particular, the system studied was fluoromethane using a composite method approximating the QCISD(T)/6-311++G(2df,2p) level of theory. The approach adopted in this work (a) is fully automated, (b) is fully ab initio, (c) includes all nine nuclear degrees of freedom, (d) requires no assumption of the functional form of the PES, (e) possesses the full symmetry of the system, (f) does not involve fitting any parameters of any kind, and (g) is generally applicable to any system amenable to quantum chemical calculations and Collins' interpolation method. The calculated zero-point energy agrees to within 0.2% of its current best estimate. A0 and B0 are within 0.9 and 0.3%, respectively, of experiment.
Chackerian, C., Jr.
1976-01-01
The electric dipole moment function of the ground electronic state of carbon monoxide has been determined by combining numerical solutions of the radial Schrodinger equation with absolute intensity data of vibration-rotation bands. The derived dipole moment function is used to calculate matrix elements of interest to stellar astronomy and of importance in the carbon monoxide laser.
Müller, Holger S. P.; Ordu, Matthias H.; Lewen, Frank; Brown, Linda; Drouin, Brian; Pearson, John; Sung, Keeyoon; Kleiner, Isabelle; Sams, Robert
2015-06-01
Rotational and rovibrational spectra of methyl cyanide were recorded to analyze interactions in low-lying vibrational states and to construct line lists for radio astronomical observations as well as for infrared spectroscopic investigations of planetary atmospheres. The rotational spectra cover large portions of the 36-1627~GHz region. In the infrared (IR), a spectrum was recorded for this study in the region of 2ν_8 around 717~cm-1 with assignments covering 684-765~cm-1. Additional spectra in the ν _8 region were used to validate the analysis. Using ν _8 data as well as spectroscopic parameters for v_4 = 1, v_7 = 1, and v_8 = 3 from previous studies, we analyzed rotational data involving v = 0, v_8 = 1, and v_8 = 2 up to high J and K quantum numbers. We analyzed a strong Δ v_8 = ± 1, Δ K = 0, Δ l = ±3 Fermi resonance between v_8 = 1-1 and v_8 = 2+2 at K = 14 and obtained preliminary results for two further Fermi resonances between v_8 = 2 and 3. We also found resonant Δ v_8 = ± 1, Δ K = ∓ 2, Δ l = ± 1 interactions between v_8 = 1 and 2 and present the first detailed analysis of such a resonance between v_8 = 0 and 1. We discuss the impact of this analysis on the v_8 = 1 and 2 as well as on the axial v = 0 parameters and compare selected CH_3CN parameters with those of CH_3CCH and CH_3NC. We evaluated transition dipole moments of ν _8, 2ν _8 - ν _8, and 2ν _8 for remote sensing in the IR. Part of this work was carried out at the Jet Propulsion Laboratory under contract with the National Aeronautics and Space Administration. M. Koivusaari et al., J. Mol. Spectrosc. 152 (1992) 377-388. A.-M. Tolonen et al., J. Mol. Spectrosc. 160 (1993) 554-565.
Hu, Shi; Mo, Xingguo; Lin, Zhonghui; Qiu, Jianxiu
2010-10-01
Sustainable water use is seriously compromised in the North China Plain (NCP) due to the huge water requirements of agriculture, the largest use of water resources. An integrated approach which combines the ecosystem model with emergy analysis is presented to determine the optimum quantity of irrigation for sustainable development in irrigated cropping systems. Since the traditional emergy method pays little attention to the dynamic interaction among components of the ecological system and dynamic emergy accounting is in its infancy, it is hard to evaluate the cropping system in hypothetical situations or in response to specific changes. In order to solve this problem, an ecosystem model (Vegetation Interface Processes (VIP) model) is introduced for emergy analysis to describe the production processes. Some raw data, collected by investigating or observing in conventional emergy analysis, may be calculated by the VIP model in the new approach. To demonstrate the advantage of this new approach, we use it to assess the wheat-maize rotation cropping system at different irrigation levels and derive the optimum quantity of irrigation according to the index of ecosystem sustainable development in NCP. The results show, the optimum quantity of irrigation in this region should be 240-330 mm per year in the wheat system and no irrigation in the maize system, because with this quantity of irrigation the rotation crop system reveals: best efficiency in energy transformation (transformity = 6.05E + 4 sej/J); highest sustainability (renewability = 25%); lowest environmental impact (environmental loading ratio = 3.5) and the greatest sustainability index (Emergy Sustainability Index = 0.47) compared with the system in other irrigation amounts. This study demonstrates that application of the new approach is broader than the conventional emergy analysis and the new approach is helpful in optimizing resources allocation, resource-savings and maintaining agricultural sustainability.
Baumer, Richard; Terrill, Richard; Starossek, Uwe
2016-09-01
An active mass damper implementing two auxiliary masses rotating about a single axis is presented. This device is used for the vibration control of an oscillator performing translational motion in a plane (two translational degrees of freedom). In a preferred mode of operation, both auxiliary masses rotate with the same constant angular velocity in opposite directions. The resultant of the produced harmonic centrifugal forces is used for the vibration control. The direction of this control force can be altered by slightly varying the angular velocity of the auxiliary masses. Using an energy approach, a control algorithm was derived. The control algorithm ensures that the control force effectively damps the oscillator when it is displaced in a single, arbitrary direction. Numerical simulations were performed, showing that the presented device with the corresponding control algorithm effectively damps the vibrations on the oscillator.
Goudreau, E. S.; Tokaryk, Dennis W.; Ross, Stephen Cary; Billinghurst, Brant E.
2016-06-01
Despite being an important prototype molecule for intramolecular proton tunnelling, the far-IR spectrum of the internally hydrogen-bonded species malonaldehyde (C_3O_2H_4) is not yet well understood. In the talk I gave at the ISMS meeting in 2015 I discussed the high-resolution spectra we obtained at the Canadian Light Source synchrotron in Saskatoon, Saskatchewan. These spectra include a number of fundamental vibrational bands in the 100-2000 cm-1 region. In our efforts to analyze these bands we have noticed that our ground state combination differences show a large drift (up to an order of magnitude larger than our experimental error) away from those calculated using constants established by Baba et al., particularly in regions of high J (above 30) and low Ka (below 5). An examination of the previous microwave and far-IR studies reveals that this region of J-Ka space was not represented in the lines that Baba et al. used to generate the values for their fitting parameters. By including our own measurements in the fitting, we were able to improve the characterization of the ground state so that it is now consistent with all of the existing data. This characterization now covers a much larger range of J-Ka space and has enabled us to make significant progress in analyzing our far-IR synchrotron spectra. These include an excited vibrational state at 241 cm-1 as well as several states split by the tunnelling effect at higher wavenumber. T. Baba, T. Tanaka, I. Morino, K. M. T. Yamada, K. Tanaka. Detection of the tunneling-rotation transitions of malonaldehyde in the submillimeter-wave region. J. Chem. Phys., 110. 4131-4133 (1999) P. Turner, S. L. Baughcum, S. L. Coy, Z. Smith. Microwave Spectroscopic Study of Malonaldehyde. 4. Vibration-Rotation Interaction in Parent Species. J. Am. Chem. Soc., 106. 2265-2267 (1984) D. W. Firth, K. Beyer, M. A. Dvorak, S. W. Reeve, A. Grushow, K. R. Leopold. Tunable far-infrared spectroscopy of malonaldehyde. J. Chem. Phys., 94. 1812
Single- and multi-phonon excitations of $\\gamma$ vibration in rotating odd-$A$ nuclei
Matsuzaki, Masayuki
2014-01-01
Collective motions in quantum many-body systems are described as bosonic excitations. Multi-phonon excitations in atomic nuclei, however, were observed very rarely. In particular, the first two-phonon \\gamma vibration (2\\gamma) in odd-A nuclei was reported in 2006 and only a few have been known. Two theoretical calculations for the data on Nb103 were done, one of which was done by the present author within a limited model space. Quite recently, conspicuously enhanced B(E2) feeding the 2\\gamma were observed in Nb105 and conjectured that their mother states are candidates of 3\\gamma. In the present work, the model space is enlarged up to 4\\gamma states. The purposes are two-folds: One is to see how the description in the previous work is improved, and the other is to look into the existence of 3\\gamma states, and when they exist, study their collectivity through calculating interband B(E2). The particle-vibration coupling model based on the cranking model and the random-phase approximation is used to calculate ...
Ryder, Matthew R.; Van de Voorde, Ben; Civalleri, Bartolomeo; Bennett, Thomas D.; Mukhopadhyay, Sanghamitra; Cinque, Gianfelice; Fernandez-Alonso, Felix; De Vos, Dirk; Rudić, Svemir; Tan, Jin-Chong
2017-06-01
We show clear experimental evidence of cooperative terahertz (THz) dynamics observed below 3 THz (˜100 cm-1 ), for a low-symmetry Zr-based metal-organic framework structure, termed MIL-140A [ZrO (O2C-C 6H4-CO2) ]. Utilizing a combination of high-resolution inelastic neutron scattering and synchrotron radiation far-infrared spectroscopy, we measured low-energy vibrations originating from the hindered rotations of organic linkers, whose energy barriers and detailed dynamics have been elucidated via ab initio density functional theory calculations. The complex pore architecture caused by the THz rotations has been characterized. We discovered an array of soft modes with trampolinelike motions, which could potentially be the source of anomalous mechanical phenomena such as negative thermal expansion. Our results demonstrate coordinated shear dynamics (2.47 THz), a mechanism which we have shown to destabilize the framework structure, in the exact crystallographic direction of the minimum shear modulus (Gmin ).
Ghadiri, Majid; Shafiei, Navvab; Alireza Mousavi, S.
2016-09-01
Due to having difficulty in solving governing nonlinear differential equations of a non-uniform microbeam, a few numbers of authors have studied such fields. In the present study, for the first time, the size-dependent vibration behavior of a rotating functionally graded (FG) tapered microbeam based on the modified couple stress theory is investigated using differential quadrature element method (DQEM). It is assumed that physical and mechanical properties of the FG microbeam are varying along the thickness that will be defined as a power law equation. The governing equations are determined using Hamilton's principle, and DQEM is presented to obtain the results for cantilever and propped cantilever boundary conditions. The accuracy and validity of the results are shown in several numerical examples. In order to display the influence of size on the first two natural frequencies and consequently changing of some important microbeam parameters such as material length scale, rate of cross section, angular velocity and gradient index of the FG material, several diagrams and tables are represented. The results of this article can be used in designing and optimizing elastic and rotary-type micro-electro-mechanical systems like micro-motors and micro-robots including rotating parts.
ExoMol line lists VII: The rotation-vibration spectrum of phosphine up to 1500 K
Sousa-Silva, Clara; Tennyson, Jonathan; Yurchenko, Sergei N
2014-01-01
A comprehensive hot line list is calculated for $^{31}$PH$_3$ in its ground electronic state. This line list, called SAlTY, contains almost 16.8 billion transitions between 7.5 million energy levels and it is suitable for simulating spectra up to temperatures of 1500~K. It covers wavelengths longer than 1~$\\mu$m and includes all transitions to upper states with energies below $hc \\cdot 18\\,000$~cm$^{-1}$ and rotational excitation up to $J=46$. The line list is computed by variational solution of the Schr\\"odinger equation for the rotation-vibration motion employing the nuclear-motion program TROVE. A previously reported {\\it ab initio} dipole moment surface is used as well as an updated `spectroscopic' potential energy surface (PES), obtained by refining an existing \\textit{ab initio} surface through least-squares fitting to the experimentally derived energies. Detailed comparisons with other available sources of phosphine transitions confirms SAlTY's accuracy and illustrates the incompleteness of previous ex...
Rotating blade vibration analysis using photogrammetry and tracking laser Doppler vibrometry
Gwashavanhu, Benjamin; Oberholster, Abrie J.; Heyns, P. Stephan
2016-08-01
Online structural dynamic analysis of turbomachinery blades is conventionally done using contact techniques such as strain gauges for the collection of data. To transfer the captured data from the sensor to the data logging system, installation of telemetry systems is required. This is usually complicated, time consuming and may introduce electrical noise into the data. In addition, contact techniques are intrusive by definition and can introduce significant local mass loading. This affects the integrity of the captured measurements. Advances in technology now allow for the use of optical non-contact methods to analyse the dynamics of rotating structures. These include photogrammetry and tracking laser Doppler vibrometry (TLDV). Various investigations to establish the integrity of photogrammetry measurements for rotating structures involved a comparison to data captured using accelerometers. Discrepancies that were noticed were attributed to the intrusive nature of the contact measurement technique. As an extended investigation, the presented work focuses on the validation of photogrammetry applied to online turbomachinery blade measurements, using TLDV measurements. Through a frequency based characterisation approach of the dynamics of the two scanning mirrors inside the scanning head of a scanning laser Doppler vibrometer (SLDV), TLDV is employed in developing a system that can be used to achieve a perfect circular scan with a Polytec SLDV, (PSV 300). Photogrammetry out-of-plane displacements of a laser dot focused on a specific point on a rotating blade are compared to displacements captured by the laser scanning system. It is shown that there is good correlation between the two measurement techniques when applied to rotating structures, both in the time and frequency domains. The presence of slight discrepancies between the two techniques after elimination of accelerometer based errors illustrated that the optical system noise floor of photogrammetry does
Zhou, Gongbo; Wang, Houlian; Zhu, Zhencai; Huang, Linghua; Li, Wei
2015-01-01
Harvesting the energy contained in the running environment of rotating machinery would be a good way to supplement energy to the wireless sensor. In this paper, we take piezoelectric bimorph cantilever beam with parallel connection mode as energy collector and analyze the factors which can influence the generation performance. First, a modal response theory model is built. Second, the static analysis, modal analysis, and piezoelectric harmonic response analysis of the wind-induced piezoelectr...
VIBRATION RESPONSE AND ITS CHARACTERISTICS OF CENTRIFUGAL COMPRESSOR WITH ROTATING STALL
Yan Xianguo; Guan Huiling; Zhang Youyun
2004-01-01
Based on the beginning, propagating and ending mechanism of rotating-stall cell, the relation between the pressure history signal and the pressure distribution along rotor circumference is proposed.The angular velocities of rotating-stall cell propagating are computed from time series picked by the pressure probes on a cross section.Self-relation calculating filtered the random noise of the pressure history data.The exciting load on rotor is computed by integral of filtered pressure signal along rotor circumference.By Prohl-Myklestad method, dynamical equations of rotor system are obtained.The dynamical response of rotor system is resolved by using Matlab system.Further more, the situation of more than one of stall cells is discussed.Two cases respectively from the natural gas compressor of some fertilizer plant and the CO2 compressor of some nitrogenous fertilizer plant demonstrate that both methods of calculating the load exerted on rotor by pressure fluctuation and resolving the dynamic response of rotor are available and the characteristics of frequency spectrum of rotating stall are correct.
Vibration of thick rotating cylindrical shells%旋转厚圆柱壳振动特性分析
郭丹; 褚福磊; 郑兆昌
2001-01-01
The effect of the rotational speed on the vibrationcharacteristics of a thick cylindrical shell was investigated using a nine node super-parametric finite element with shear and axial deformation to study the dynamic performance of the rotating cylindrical shell. Nonlinear plate-shell theory for large deflections was used to analyze the deformation before the cylindrical shell reaches the equilibrium position. Then linear theory was used to analyze the vibration of the shell. The effects of Coriolis acceleration, centrifugal force, initial tension and geometric nonlinearities due to the large deformation were considered in the model. The results showed that the rotating thick cylindrical shell has complicated three-dimension modes. The effects of the rotational speed on the natural frequency for different modes are different. The results provide a theoretical basis and an analytical method for structure design and fault analysis of rotating machinery.%为研究旋转厚圆柱壳的动力特性，采用九结点退化壳体单元有限元法，对于壳体达到平衡位置以前的状态，采用非线性板壳理论求解，然后采用线性理论研究圆柱壳的动力特性。模型中考虑了科氏加速度，离心力，初应力的影响。分析结果显示旋转厚圆柱壳具有复杂的三维模态，旋转速度对不同模态的固有频率的影响不同。该研究为高速离心机、航空发动机等旋转机械中的圆柱壳结构的设计和故障诊断提供了理论依据和分析方法。
Y. Kaahwa
2012-05-01
Full Text Available This study presents results of a recent study done in Norway from Bergen University, to determine temperature dependence of linear birefringence in mineral oil and linear and induced birefringence in vegetable oils. The study was done between the temperature range of 6 and 45ºC in magnetic field up to 140 mT. It found the intrinsic birefringences responsible for optical activity in vegetable oils with impurities and all mineral oils. The results of optical activity in both oils obeyed the equation f = A + aw (1 where aw is the angle at which minimum irradiance Imin occurs in water and other substances which are optically inactive. Heavy oils like red diesel, Esso diesel and Fina diesel No. 2 rotate more the vibration plane and they possess more intrinsic birefringences than light diesel. The research team found that the temperature effect on rotation in both mineral and vegetable oils with impurities, yielded results that obeyed the equation f1 = A - bT (3 where b is positive. In vegetable oils for human consumption, application of magnetic field causes induced birefringences responsible for f given by f2 = VHL + aw (4 where V is Verdet’s constant in rad T-1m-1 and H is the magnetic field intensity in Am-1. Also the temperature dependence on rotation in vegetable oils free from impurities obeyed the relationship given by equation = VHL–bT (5. This method can be used to determine the level of refinement of mineral and vegetable oils.
Subrahmanyam, K. B.; Kaza, K. R. V.; Brown, G. V.; Lawrence, C.
1987-01-01
The coupled bending-bending-torsional equations of dynamic motion of rotating, linearly pretwisted blades are derived including large precone, second degree geometric nonlinearities and Coriolis effects. The equations are solved by the Galerkin method and a linear perturbation technique. Accuracy of the present method is verified by conparisons of predicted frequencies and steady state deflections with those from MSC/NASTRAN and from experiments. Parametric results are generated to establish where inclusion of only the second degree geometric nonlinearities is adequate. The nonlinear terms causing torsional divergence in thin blades are identified. The effects of Coriolis terms and several other structurally nonlinear terms are studied, and their relative importance is examined.
Subrahmanyam, K. B.; Kaza, K. R. V.; Brown, G. V.; Lawrence, C.
1986-01-01
The coupled bending-bending-torsional equations of dynamic motion of rotating, linearly pretwisted blades are derived including large precone, second degree geometric nonlinearities and Coriolis effects. The equations are solved by the Galerkin method and a linear perturbation technique. Accuracy of the present method is verified by comparisons of predicted frequencies and steady state deflections with those from MSC/NASTRAN and from experiments. Parametric results are generated to establish where inclusion of only the second degree geometric nonlinearities is adequate. The nonlinear terms causing torsional divergence in thin blades are identified. The effects of Coriolis terms and several other structurally nonlinear terms are studied, and their relative importance is examined.
Subrahmanyam, K. B.; Kaza, K. R. V.
1985-01-01
The effects of pretwist, precone, setting angle, Coriolis forces and second degree geometric nonlinearities on the natural frequencies, steady state deflections and mode shapes of rotating, torsionally rigid, cantilevered beams were studied. The governing coupled equations of flap lag extensional motion are derived including the effects of large precone and retaining geometric nonlinearities up to second degree. The Galerkin method, with nonrotating normal modes, is used for the solution of both steady state nonlinear equations and linear perturbation equations. Parametric indicating the individual and collective effects of pretwist, precone, Coriolis forces and second degree geometric nonlinearities on the steady state deflection, natural frequencies and mode shapes of rotating blades are presented. It is indicated that the second degree geometric nonlinear terms, which vanish for zero precone, can produce frequency changes of engineering significance. Further confirmation of the validity of including those generated by MSC NASTRAN. It is indicated that the linear and nonlinear Coriolis effects must be included in analyzing thick blades. The Coriolis effects are significant on the first flatwise and the first edgewise modes.
Shaltout, I; Mohamed, Tarek A
2007-06-01
Chozen system of tellurite glasses doped with rare earth oxides (95% alpha-TeO(2)+5% Sm2O3) was prepared by melt quenching. Consequently, the Raman spectrum (150-1250 cm(-1)) of the modified tellurite have been recorded. As a continuation to our normal coordinate analysis, force constants and quantum mechanical (QM) calculations for tbp TeO4(4-) (triagonal bipyramid, C(2v)) and TeO(3+1); Te2O7(6-) (bridged tetrahedral), we have carried out ab initio frequency calculations for tpy TeO3(2-) (triagonal pyramidal, C(3v) and C(s)) and tp TeO3(2-) (triagonal planar, D(3h)) ions. The quantum mechanical calculations at the levels of RHF, B3LYP and MP2 allow confident vibrational assignments and structural identification in the binary oxide glass (95% alpha-TeO2 +5% Sm2O3). The dominant three-dimensional network structures in the modified glass are triagonal pyramidal TeO3 with minor features of short range distorted tbp TeO4 and bridged tetrahedral unit of TeO(3+1), leading to a structure of infinite chain. Therefore, alpha-TeO2/Sm2O3 (95/5%) glass experience structural changes from TeO4 (tbp); Te2O7 (TeO(3+1))-->TeO3 (tpy).
Shaltout, I.; Mohamed, Tarek A.
2007-06-01
Chozen system of tellurite glasses doped with rare earth oxides (95% α-TeO 2 + 5% Sm 2O 3) was prepared by melt quenching. Consequently, the Raman spectrum (150-1250 cm -1) of the modified tellurite have been recorded. As a continuation to our normal coordinate analysis, force constants and quantum mechanical (QM) calculations for tbp TeO 44- (triagonal bipyramid, C2v) and TeO 3+1; Te 2O 76- (bridged tetrahedral), we have carried out ab initio frequency calculations for tpy TeO 32- (triagonal pyramidal, C3v and Cs) and tp TeO 32- (triagonal planar, D3h) ions. The quantum mechanical calculations at the levels of RHF, B3LYP and MP2 allow confident vibrational assignments and structural identification in the binary oxide glass (95% α-TeO 2 + 5% Sm 2O 3). The dominant three-dimensional network structures in the modified glass are triagonal pyramidal TeO 3 with minor features of short range distorted tbp TeO 4 and bridged tetrahedral unit of TeO 3+1, leading to a structure of infinite chain. Therefore, α-TeO 2/Sm 2O 3 (95/5%) glass experience structural changes from TeO 4 (tbp); Te 2O 7 (TeO 3+1) → TeO 3 (tpy).
Blanchard, Antoine; Bergman, Lawrence A.; Vakakis, Alexander F.
2017-07-01
We computationally investigate the dynamics of a linearly-sprung circular cylinder immersed in an incompressible flow and undergoing transverse vortex-induced vibration (VIV), to which is attached a rotational nonlinear energy sink (NES) consisting of a mass that freely rotates at constant radius about the cylinder axis, and whose motion is restrained by a rotational linear viscous damper. The inertial coupling between the rotational motion of the attached mass and the rectilinear motion of the cylinder is ;essentially nonlinear;, which, in conjunction with dissipation, allows for one-way, nearly irreversible targeted energy transfer (TET) from the oscillating cylinder to the nonlinear dissipative attachment. At the intermediate Reynolds number Re = 100, the NES-equipped sprung cylinder undergoes repetitive cycles of slowly decaying oscillations punctuated by intervals of chaotic instabilities. During the slowly decaying portion of each cycle, the dynamics of the cylinder is regular and, for large enough values of the ratio ε of the NES mass to the total mass (i.e., NES mass plus cylinder mass), can lead to significant vortex street elongation with partial stabilization of the wake. As ε approaches zero, no such vortex elongation is observed and the wake patterns appear similar to that for a sprung cylinder with no NES. We apply proper orthogonal decomposition (POD) to the velocity flow field during a slowly decaying portion of the solution and show that, in situations where vortex elongation occurs, the NES, though not in direct contact with the surrounding fluid, has a drastic effect on the underlying flow structures, imparting significant and continuous passive redistribution of energy among POD modes. We construct a POD-based reduced-order model for the lift coefficient to characterize energy transactions between the fluid and the cylinder throughout the slowly decaying cycle. We introduce a quantitative signed measure of the work done by the fluid on the
Cepstrum Analysis: An Advanced Technique in Vibration Analysis of Defects in Rotating Machinery
M. Satyam
1994-01-01
Full Text Available Conventional frequency analysis in machinery vibration is not adequate to find out accurately defects in gears, bearings, and blades where sidebands and harmonics are present. Also such an approach is dependent on the transmission path. On the other hand, cepstrum analysis accurately identifies harmonics and sideband families and is a better technique available for fault diagnosis in gears, bearings, and turbine blades of ships and submarines. Cepstrum represents the global power content of a whole family of harmonics and sidebands when more than one family of sidebands are presents at the same time. Also it is insensitive to the transmission path effects since source and transmission path effects are additive and can be separated in cepstrum. The concept, underlying theory and the measurement and analysis involved for using the technique are briefly outlined. Two cases were taken to demonstrate advantage of cepstrum technique over the spectrum analysis. An LP compressor was chosen to study the transmission path effects and a marine gearbox having two sets of sideband families was studied to diagnose the problematic sideband and its severity.
Zapoměl, J.; Ferfecki, P.
2016-09-01
A frequently used technological solution for minimization of undesirable effects caused by vibration of rotating machines consists in placing damping devices in the rotor supports. The application of magnetorheological squeeze film dampers enables their optimum performance to be achieved in a wide range of rotating speeds by adapting their damping effect to the current operating conditions. The damping force, which is produced by squeezing the layer of magnetorheological oil, can be controlled by changing magnetic flux passing through the lubricant. The force acting between the rotor and its frame is transmitted through the rolling element bearing, the lubricating layer and the squirrel spring. The loading of the bearing produces a time variable friction moment, energy losses, uneven rotor running, and has an influence on the rotor service life and the current fluctuation in electric circuits. The carried out research consisted in the development of a mathematical model of a magnetorheological squeeze film damper, its implementation into the computational models of rotor systems, and in performing the study on the dependence of the energy losses and variation of the friction moment on the damping force and its control. The new and computationally stable mathematical model of a magnetorheological squeeze film damper, its implementation in the computational models of rigid rotors and learning more on the energy losses generated in the rotor supports in dependence on the damping effect are the principal contributions of this paper. The results of the computational simulations prove that a suitable control of the damping force enables the energy losses to be reduced in a wide velocity range.
Vogt, Natalja; Khaikin, Leonid S; Grikina, Olga E; Rykov, Anatolii N; Vogt, Jürgen
2008-08-21
Thymine is one of the nucleobases which forms the nucleic acid (NA) base pair with adenine in DNA. The study of molecular structure and dynamics of nucleobases can help to understand and explain some processes in biological systems and therefore it is of interest. Because the scattered intensities on the C, N, and O atoms as well as some bond lengths in thymine are close to each other the structural problem cannot been solved by the gas phase electron diffraction (GED) method alone. Therefore the rotational constants from microvawe (MW) studies and differences in the groups of N-C, C=O, N-H, and C-H bond lengths from MP2 (full)/cc-pVQZ calculations were used as supplementary data. The analysis of GED data was based on the C(s) molecular symmetry according to results of the structure optimizations at the MP2 (full) level using 6-311G (d,p), cc-pVTZ, and cc-pVQZ basis sets confirmed by vibrational frequency calculations with 6-311G (d,p) and cc-pVTZ basis sets. Mean-square amplitudes as well as harmonic and anharmonic vibrational corrections to the internuclear distances (r(e)-r(a)) and to the rotational constants (B(e)(k)-B(0)(k), where k = A, B, C) were calculated from the quadratic (MP2 (full)/cc-pVTZ) and cubic (MP2 (full)/6-311G (d,p)) force constants (the latter were used only for anharmonic corrections). The harmonic force field was scaled using published IR and Raman spectra of the parent and N1,N3-dideuterated species, which were for the first time completely assigned in the present work. The main equilibrium structural parameters of the thymine molecule determined from GED data supplemented by MW rotational constants and results of MP2 calculations are the following (bond lengths in Angstroms and bond angles in degrees with 3sigma in parentheses): r(e) (C5=C6) = 1.344 (16), r(e) (C5-C9) = 1.487 (8), r(e) (N1-C6) = 1.372 (3), r(e) (N1-C2) = 1.377 (3), r(e) (C2-N3) = 1.378 (3), r(e) (N3-C4) = 1.395 (3), r(e) (C2=O7) = 1.210 (1), r(e) (C4=O8) = 1.215 (1
The High Resolution Vibration-Rotation Spectrum of SiH^+
Domenech, Jose Luis
2017-06-01
Silicon bearing molecules account for ˜ 10% of the identified molecules in space. Among those containg hydrogen, SiH and SiH_4 have been identified in the solar spectrum, in some cold stars, and SiH_4 in IRC+1026. However the simple SiH^+ cation (silylidinium) has only been observed in the solar photosphere and it remains undetected in interstellar space. Most of the spectroscopic information on SiH^+ comes from the analisis of its vis-UV spectrum, and from a diode laser spectrum combined with velocity modulation of the v=1-0 band. The latter contained just eight lines measured with an estimated accuracy of 0.001 \\wn. We present the results obtained with a difference frequency laser spectrometer coupled to a hollow cathode discharge, with an increased number of lines and improved accuracy (1× 10^{-4} \\wn), allowing for an accurate prediction of the pure rotational transitions. These will be searched for in the Cologne Center for Terahertz Spectroscopy (CCTS). These data will be of use in future searches for this molecule in different astronomical environments. A. E. Douglas & B. Lutz, Can. J. Phys. 48 (1970) 247 T. Carlson et al. Astron. & Astrophys. 83 (1980) 238 P. B. Davies, P. M. Martineau, J. Chem. Phys. 88 (1985) 485
Gongbo Zhou
2015-01-01
Full Text Available Harvesting the energy contained in the running environment of rotating machinery would be a good way to supplement energy to the wireless sensor. In this paper, we take piezoelectric bimorph cantilever beam with parallel connection mode as energy collector and analyze the factors which can influence the generation performance. First, a modal response theory model is built. Second, the static analysis, modal analysis, and piezoelectric harmonic response analysis of the wind-induced piezoelectric bimorph cantilever beam are given in detail. Finally, an experiment is also conducted. The results show that wind-induced piezoelectric bimorph cantilever beam has low resonant frequency and stable output under the first modal mode and can achieve the maximum output voltage under the resonant condition. The output voltage increases with the increase of the length and width of wind-induced piezoelectric bimorph cantilever beam, but the latter increasing amplitude is relatively smaller. In addition, the output voltage decreases with the increase of the thickness and the ratio of metal substrate to piezoelectric patches thickness. The experiment showed that the voltage amplitude generated by the piezoelectric bimorph cantilever beam can reach the value simulated in ANSYS, which is suitable for actual working conditions.
Müller, Holger S. P.; Drouin, Brian J.; Pearson, John C.; Ordu, Matthias H.; Wehres, Nadine; Lewen, Frank
2016-02-01
Context. Methyl cyanide is an important trace molecule in space, especially in star-forming regions where it is one of the more common molecules used to derive kinetic temperatures. Aims: We want to obtain accurate spectroscopic parameters of minor isotopologs of methyl cyanide in their lowest excited ν8 = 1 vibrational states to support astronomical observations, in particular, with interferometers such as ALMA. Methods: The laboratory rotational spectrum of methyl cyanide in natural isotopic composition has been recorded from the millimeter to the terahertz regions. Results: Transitions with good signal-to-noise ratios could be identified for the three isotopic species CH313CN, 13CH3CN, and CH3C15N up to about 1.2 THz (J'' ≤ 66). Accurate spectroscopic parameters were obtained for all three species. Conclusions: The present data were already instrumental in identifying ν8 = 1 lines of methyl cyanide with one 13C in IRAM 30 m and ALMA data toward Sagittarius B2(N).
Zakharenko, Olena; Motiyenko, R. A.; Aviles Moreno, Juan-Ramon; Huet, T. R.
2016-06-01
Methacrolein and methyl vinyl ketone are the two major oxidation products of isoprene emitted in the troposphere. New spectroscopic information is provided with the aim to allow unambiguous identification of these molecules, characterized by a large amplitude motion associated with the methyl top. State-of-the-art millimeter-wave spectroscopy experiments coupled to quantum chemical calculations have been performed. Comprehensive sets of molecular parameters have been obtained. The torsion-rotation-vibration effects will be discussed in detail. From the atmospheric application point of view the results provide precise ground state molecular constants essential as a foundation (by using the Ground State Combination Differences method) for the analysis of high resolution spectrum, recorded from 600 to 1600 wn. The infrared range can be then refitted using appropriate Hamiltonian parameters. The present work is funded by the French ANR through the PIA under contract ANR-11-LABX-0005-01 (Labex CaPPA), by the Regional Council Nord-Pas de Calais and by the European Funds for Regional Economic Development (FEDER).
Ghadiri, Majid; Shafiei, Navvab
2016-04-01
In this study, thermal vibration of rotary functionally graded Timoshenko microbeam has been analyzed based on modified couple stress theory considering temperature change in four types of temperature distribution on thermal environment. Material properties of FG microbeam are supposed to be temperature dependent and vary continuously along the thickness according to the power-law form. The axial forces are also included in the model as the thermal and true spatial variation due to the rotation. Governing equations and boundary conditions have been derived by employing Hamiltonian's principle. The differential quadrature method is employed to solve the governing equations for cantilever and propped cantilever boundary conditions. Validations are done by comparing available literatures and obtained results which indicate accuracy of applied method. Results represent effects of temperature changes, different boundary conditions, nondimensional angular velocity, length scale parameter, different boundary conditions, FG index and beam thickness on fundamental, second and third nondimensional frequencies. Results determine critical values of temperature changes and other essential parameters which can be applicable to design micromachines like micromotor and microturbine.
Changala, P Bryan
2016-01-01
We present a perturbative method for ab initio calculations of rotational and rovibrational effective Hamiltonians of both rigid and non-rigid molecules. Our approach is based on a curvilinear implementation of second order vibrational M{\\o}ller-Plesset perturbation theory (VMP2) extended to include rotational effects via a second order contact transformation. Though more expensive, this approach is significantly more accurate than standard second order vibrational perturbation theory (VPT2) for systems that are poorly described to zeroth order by rectilinear normal mode harmonic oscillators. We apply this method and demonstrate its accuracy on two molecules: Si$_2$C, a quasilinear triatomic with significant bending anharmonicity, and CH$_3$NO$_2$, which contains a completely unhindered methyl rotor. In addition to these two examples, we discuss several key technical aspects of the method, including an efficient implementation of Eckart and quasi-Eckart frame embedding that does not rely on numerical finite d...
Millimetre Wave Rotational Spectrum of Glycolic Acid
Kisiel, Zbigniew; Pszczolkowski, Lech; Bialkowska-Jaworska, Ewa; Charnley, Steven B.
2016-01-01
The pure rotational spectrum of glycolic acid, CH2OHCOOH, was studied in the region 115-318 GHz. For the most stable SSC conformer, transitions in all vibrational states up to 400 cm(exp -1) have been measured and their analysis is reported. The data sets for the ground state, v21 = 1, and v21 = 2 have been considerably extended. Immediately higher in vibrational energy are two triads of interacting vibrational states and their rotational transitions have been assigned and successfully fitted with coupled Hamiltonians accounting for Fermi and Coriolis resonances. The derived energy level spacings establish that the vibrational frequency of the v21 mode is close to 100 cm(exp -1). The existence of the less stable AAT conformer in the near 50 C sample used in our experiment was also confirmed and additional transitions have been measured.
Andrejeva, Anna; Tuttle, William D.; Harris, Joe P.; Wright, Timothy G., E-mail: Tim.Wright@nottingham.ac.uk [School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD (United Kingdom)
2015-12-28
We report vibrationally resolved spectra of the S{sub 1}←S{sub 0} transition of bromobenzene using resonance-enhanced multiphoton ionization spectroscopy. We study bromobenzene-h{sub 5} as well as its perdeuterated isotopologue, bromobenzene-d{sub 5}. The form of the vibrational modes between the isotopologues and also between the S{sub 0} and S{sub 1} electronic states is discussed for each species, allowing assignment of the bands to be achieved and the activity between states and isotopologues to be established. Vibrational bands are assigned utilizing quantum chemical calculations, previous experimental results, and isotopic shifts. Previous work and assignments of the S{sub 1} spectra are discussed. Additionally, the vibrations in the ground state cation, D{sub 0}{sup +}, are considered, since these have also been used by previous workers in assigning the excited neutral state spectra. We also examine the vibrations of iodobenzene in the S{sub 0} and D{sub 0}{sup +} states and comment on the previous assignments of these. In summary, we have been able to assign the corresponding vibrations across the whole monohalobenzene series of molecules, in the S{sub 0}, S{sub 1}, and D{sub 0}{sup +} states, gaining insight into vibrational activity and vibrational couplings.
Marinică, Oana; Susan-Resiga, Daniela; Bălănean, Florica; Vizman, Daniel; Socoliuc, Vlad; Vékás, Ladislau
2016-05-01
In this paper, static magnetic properties and magnetorheological behavior of a set of 12 nano-micro composite magnetic fluids (CMFs) were studied. The samples with a ferromagnetic particle volume fraction ranging in a large interval φFe = (1 ÷ 44) % were prepared by adding carbonyl iron powder in a highly concentrated transformer oil-based ferrofluid (FF). The ferrofluid has the magnetite volume fraction of φFe3O4 = 22.90 % and saturation magnetization of Ms = 74 kA / m (930 Gs). No further additives were used in order to prevent sedimentation. It was noticed an increase of the static yield stress, of about 3 orders of magnitude, with the increase of the total solid volume fraction of samples and with the increase of the magnetic field, which varied between 0 kA/m and 950 kA/m. The dynamic yield stress (Herschel-Bulkley model) τHB of the samples strongly increases with the magnetic field and shows a slight tendency of saturation for higher intensities of the magnetic field. There is a less pronounced increase of τHB, about an order of magnitude with the increasing volume fraction of the iron particles. The relative viscosity increase induced by the magnetic field reaches a maximum for both considered shear rates: γ ṡ = 7.85s-1 and γ ṡ = 88.41s-1 and it was revealed an optimal volume fraction of Fe particles, φFe = 20 % , corresponding to a total volume fraction of φtot ≈ 38 % , at which the magnetoviscous effect has its maximum value. The magnetic properties and also the magnetorheological and the magnetoviscous behavior of highly concentrated ferrofluid-based CMFs can be controlled by the addition of iron microparticles in order to attain the optimal concentration for the envisaged engineering applications, rotating seals and magnetorheological vibration dampers.
Jiang, Jun; Field, R W
2016-01-01
A new quartic force field for the SO$_2$ $\\tilde{\\text{C}}$$^1$B$_2$ state has been derived, based on high resolution data from S$^{16}$O$_2$ and S$^{18}$O$_2$. Included are eight $b_2$ symmetry vibrational levels of S$^{16}$O$_2$ reported in the first paper of this series [G. B. Park, $\\textit{et al.}$, J. Chem. Phys. $\\textbf{144}$, 144311 (2016)]. Many of the experimental observables not included in the fit, such as the Franck-Condon intensities and the Coriolis-perturbed effective $C$ rotational constants of highly anharmonic $\\tilde{\\text{C}}$ state vibrational levels, are well reproduced using our force field. Because the two stretching modes of the $\\tilde{\\text{C}}$ state are strongly coupled via Fermi-133 interaction, the vibrational structure of the $\\tilde{\\text{C}}$ state is analyzed in a Fermi-system basis set, constructed explicitly in this work via $\\textit{partial}$ $\\textit{diagonalization}$ of the vibrational Hamiltonian. The physical significance of the Fermi-system basis is discussed in te...
Control System Damps Vibrations
Kopf, E. H., Jr.; Brown, T. K.; Marsh, E. L.
1983-01-01
New control system damps vibrations in rotating equipment with help of phase-locked-loop techniques. Vibrational modes are controlled by applying suitable currents to drive motor. Control signals are derived from sensors mounted on equipment.
Lazarus, A. [CEA Saclay, Dept. Modelisation de Systemes et Structures (DEN/DANS/DM2S/SEMT), 91 - Gif sur Yvette (France)
2008-07-01
For high rotation speeds, the imperfections (cracks, anisotropy...) of rotating machinery of the energy sector lead to a specific vibratory behavior which can damage the machine. The simulation of rotating machinery are usually realized for systems without defect. The aim of this thesis is to understand the influence of defects and to propose an algorithm to predict the dynamical behavior. In a first part the author studies the simplified rotating oscillators to propose a numerical method in order to taking into account the dynamic of these systems. This method is then applied to real rotating machinery with the Cast3m software. The numerical results are validated with experiments. (A.L.B.)
Abdelmadjid Maireche
2016-01-01
In our recent work, three-dimensional modified time-independent Schrödinger equation (MSE) of modified vibrational-rotational analysis of supersingular plus quadratic potential (v.r.a.s.q.) potential was solved using Boopp’s shift method instead to apply star product, in the framework of both noncommutativity three dimensional real space and phase (NC: 3D-RSP). Furthermore, the exact correction for ground state and first excited state are found straightforwardly for interactions in one-electr...
Laura, P. A. A.; Avalos, D. R.
2008-05-01
The Rayleigh-Ritz variational method is applied to the determination of the first four frequency coefficients for small amplitude, transverse vibrations of circular plates with an eccentric, rectangular perforation that is elastically restrained against rotation and translation on both edges. Coordinate functions are used which identically satisfy the boundary conditions at the outer circular edge, while the restraining boundary conditions at the inner edge of the cutout are dealt with directly through the energetic terms in the functional expressions. The procedure seems to show very good numerical stability and convergence properties. As an added bonus, the method allows for increased flexibility in dealing with boundary conditions at the edge of the cutout.
Barsberg, Søren Talbro; Sanadi, Anand Ramesh; Jørgensen, Henning
2011-01-01
method for polysaccharide IR band assignments. Palm kernel cake is enzymatically hydrolyzed and fermented, which targets cellulose and mannan in particular. The DFT method helps to identify their spectral changes and gives new knowledge on their spectral signatures. This method thus provides...... a prerequisite for FT-IR analysis. The removal of mannan is identified and correlates with positional shifts of both the mannan glycosidic linkage vibration at 1180 cm-1 and the 896 cm-1 cellulose exocyclic C6H2 vibration. This indicates a cellulose environment change, and for mannan the theoretical results show...... a decreasing degree of polymerization to be a plausible cause, although others may interfere. Keywords: Cellulose; Mannan; FT-IR; DFT; Molecular modelling; Palm kernel...
Juan Zhang; Shunle Dong
2013-07-01
To investigate the effects of reagent vibrational and rotational states on the stereodynamical properties of the N(4S) + H2(, )→NH + H reaction and its reverse reaction of H(2S) + NH(, )→N(4S) + H2, we reported a detailed quasiclassical trajectory study using the 4A" double many-body expansion potential energy surface and at the collision energy of 35 kcal/mol. The density distribution of (r) as a function of the angle between and ', and that of (r) as a function of the dihedral angle between the plane containing -' and the plane containing '- ', the normal differential cross-sections as well as the averaged product rotational alignment parameter 〈 2('.) 〉 are calculated and reported. Comparison between the two reactions has showed that the degrees of alignment and orientation of products related to reagent rovibrational state have marked differences for the two reactive systems.
Vennila, P.; Govindaraju, M.; Venkatesh, G.; Kamal, C.
2016-05-01
Fourier transform - Infra red (FT-IR) and Fourier transform - Raman (FT-Raman) spectroscopic techniques have been carried out to analyze O-methoxy benzaldehyde (OMB) molecule. The fundamental vibrational frequencies and intensity of vibrational bands were evaluated using density functional theory (DFT). The vibrational analysis of stable isomer of OMB has been carried out by FT-IR and FT-Raman in combination with theoretical method simultaneously. The first-order hyperpolarizability and the anisotropy polarizability invariant were computed by DFT method. The atomic charges, hardness, softness, ionization potential, electronegativity, HOMO-LUMO energies, and electrophilicity index have been calculated. The 13C and 1H Nuclear magnetic resonance (NMR) have also been obtained by GIAO method. Molecular electronic potential (MEP) has been calculated by the DFT calculation method. Electronic excitation energies, oscillator strength and excited states characteristics were computed by the closed-shell singlet calculation method.
樊铁钢
2000-01-01
The vibrational systems of a class of Timoshenko-beams are discussed.The conditions of the asymptotic stability and pole-assignment of the closed-loop systems of Timoshenko-beam are given out,where the theory of semigroups of linear operators and unconditional basis theory and the theory of (D) operators are used.%利用了算子半群理论、无条件基理论和(D)类算子理论讨论了一类Timoshenko梁振动系统,给出了闭环系统渐近稳定与极点配置的条件.
Andersen, Jonas; Heimdal, J.; Wallin Mahler Andersen, Denise
2014-01-01
Terahertz absorption spectra have been recorded for the weakly bound CO2–H2O complex embedded in cryogenic neon matrices at 2.8 K. The three high-frequency van der Waals vibrational transitions associated with out-of-plane wagging, in-plane rocking, and torsional motion of the isotopic H2O subunit...
Astashkevich, S. A.; Lavrov, B. P.
2015-10-01
A comparative analysis is carried out for all published to date experimental and non-empirical data on radiative lifetime of electronic-vibrational-rotational (EVR) levels for the three most common isotopologues of the hydrogen molecule. It is found that 792 available experimental values are extremely fragmentary. The majority of EVR levels have been studied only in one work. The available data give no clear notion about dependences of the radiative lifetime on the vibrational and rotational quantum numbers and complicates comparison of the results obtained by means of different methods and/or in different works. Comparison with non-empirical results is hampered by the absence of computational results for 24, 30, and 90% experimentally studied EVR levels of H2, D2, and HD, respectively. It is shown that, for a significant number EVR levels (46, 68, and 80%, respectively, for H2, D2, and HD), which have been studied both experimentally and theoretically, there is a direct contradiction between experimental and computational results on the radiative lifetime. More accurate and independent experimental measurements of the radiative lifetimes and more accurate non-empirical calculations with the use of nonadiabatic models are needed to resolve the revealed contradictions.
Herbert, John M. [Kansas State Univ., Manhattan, KS (United States). Dept. of Chemistry
1997-01-01
Rayleigh-Schroedinger perturbation theory is an effective and popular tool for describing low-lying vibrational and rotational states of molecules. This method, in conjunction with ab initio techniques for computation of electronic potential energy surfaces, can be used to calculate first-principles molecular vibrational-rotational energies to successive orders of approximation. Because of mathematical complexities, however, such perturbation calculations are rarely extended beyond the second order of approximation, although recent work by Herbert has provided a formula for the nth-order energy correction. This report extends that work and furnishes the remaining theoretical details (including a general formula for the Rayleigh-Schroedinger expansion coefficients) necessary for calculation of energy corrections to arbitrary order. The commercial computer algebra software Mathematica is employed to perform the prohibitively tedious symbolic manipulations necessary for derivation of generalized energy formulae in terms of universal constants, molecular constants, and quantum numbers. As a pedagogical example, a Hamiltonian operator tailored specifically to diatomic molecules is derived, and the perturbation formulae obtained from this Hamiltonian are evaluated for a number of such molecules. This work provides a foundation for future analyses of polyatomic molecules, since it demonstrates that arbitrary-order perturbation theory can successfully be applied with the aid of commercially available computer algebra software.
Abdelmadjid Maireche
2016-12-01
Full Text Available In our recent work, three-dimensional modified time-independent Schrödinger equation (MSE of modified vibrational-rotational analysis of supersingular plus quadratic potential (v.r.a.s.q. potential was solved using Boopp’s shift method instead to apply star product, in the framework of both noncommutativity three dimensional real space and phase (NC: 3D-RSP. Furthermore, the exact correction for ground state and first excited state are found straightforwardly for interactions in one-electron atoms has been solved using standard perturbation theory. Furthermore, the obtained corrections of energies are depended on infinitesimal parameters and which are induced by position-position and momentum-momentum noncommutativity, respectively, in addition to the discreet atomic quantum numbers: and . Moreover, the usual states in ordinary quantum mechanics for vibrational-rotational analysis of supersingular plus quadratic potential are canceled and has been replaced by new degenerated sub-states in the extended new quantum symmetries of (NC: 3D-RSP.
Li, D.W. [Hitachi, Ltd., Tokyo (Japan); Kaneko, S. [The University of Tokyo, Tokyo (Japan); Hayama, S. [Toyama Prefectural University, Toyama (Japan)
1999-07-25
This study reports the stability of annular leakage-flow-induced vibrations. The pressure distribution of fluid between a fixed outer cylinder and a vibrating inner cylinder was obtained in the case of a translationally and rotationally coupled motion of the inner cylinder. The unsteady fluid force acting on the inner cylinder in the case of translational and rotational single-degree-of-freedom vibrations was then expressed in terms proportional to the acceleration, velocity, and displacement. Then the critical flow rate (at which stability was lost) was determined for an annular leakage-flow-induced vibration. Finally, the stability was investigated theoretically. It is known that instability will occur in the case of a divergent passage, but the critical flow rate depends on the passage increment in a limited range: the eccentricity of the passage and the pressure loss factor at the inlet of the passage lower the stability. (author)
Endres, Christian; Caselli, Paola; Martin-Drumel, Marie-Aline; McCarthy, Michael C.; Pirali, Olivier; Wehres, Nadine; Schlemmer, Stephan; Thorwirth, Sven
2016-06-01
Vibrational spectra of small organic nitriles, propionitrile and n-butyronitrile, have been investigated at high spectral resolution at the French national synchroton facility SOLEIL using Fourier-transform far-infrared spectroscopy (A. Martin-Drumel, C. P. Endres, O. Zingsheim, T. Salomon, J. van Wijngaarden, O. Pirali, S. Gruet, F. Lewen, S. Schlemmer, M. C. McCarthy, and S. Thorwirth 2015, J. Mol. Spectrosc. 315, 72
2007-01-01
The density functional theory (B3LYP, B3P86) and the quadratic configuration-interaction method including single and double substitutions (QCISD(T), QCISD) presented in Gaussian03 program package are employed to calculate the equilibrium internuclear distance Re, the dissociation energy De and the harmonic frequency ωe for the X1∑g+ state of sodium dimer in a number of basis sets. The conclusion is gained that the best Re, De and ωe results can be attained at the QCISD/6-311G(3df,3pd) level of theory. The potential energy curve at this level of theory for this state is obtained over a wide internuclear separation range from 0.16 to 2.0 nm and is fitted to the analytic Murrell-Sorbie function. The spectroscopic parameters De, D0, Re, ωe, ωeXe, αe and Be are calculated to be 0.7219 eV, 0.7135 eV,0.31813 nm, 151.63 cm-1, 0.7288 cm-1, 0.000729 cm-1 and 0.1449 cm-1, respectively, which are in good agreement with the measurements. With the potential obtained at the QCISD/6-311G(3df, 3pd) level of theory, a total of 63 vibrational states is found when J = 0 by solving the radial Schr(o)dinger equation of nuclear motion. The vibrational level, corresponding classical turning point and inertial rotation constant are computed for each vibrational state. The centrifugal distortion constants (Dv Hv, Lv, Mv, Nv and Ov) are reported for the first time for the first 31 vibrational states when J= 0.
反转轴间气膜密封振动过程分析%Vibration process analysis of a gas film seal in counter-rotating shafts
王之栎; 刘国西; 郭艳丽
2011-01-01
The vibration process of a double-faced gas film seal in counter-rotating shafts was studied here. The stiffness and damping of both end faces of the seal were calculated with finite element method. The vibration process of the seal caused by transient force was analyzed. Then, the effects of the system mass and pressure on the vibration of the system was studied. The results showed that the free vibration frequency of the system is mainly dependent on the mass of the seal racetrack, and the effect of the primary seal ring mass on the free vibration frequency could be neglected; the different ratios of the system mass to the same racetrack mass has little influence on the convergent time of the vibration of the system; as the pressure raises, the force that the system can bear becomes smaller and the system is easy to be unstable. The calculation and analysis above was helpful for the dynamic response analysis of a gas film seal in counterrotating shafts.%对一种双端面反转轴间气膜密封因外界扰动而引起的振动进行了研究,用有限元方法计算了两个端面的气膜刚度和阻尼,分析了瞬态扰动力作用下前密封跑道和主密封环的振动过程,并研究了系统质量、压力等因素对振动的影响.结果表明,系统的自由振动频率主要由前密封跑道质量决定,主密封环质量对自由振动频率影响较小;同一密封跑道质量对应的不同的环道质量对系统的振动收敛时间影响不大;系统的压差越大,所能承受的扰动力越小,越易瞬时振动失稳.该计算结果对气膜密封的动力学响应分析具有一定的指导意义.
Laura, P. A. A.; Masiá, U.; Avalos, D. R.
2006-05-01
Rayleigh-Ritz variational method is applied to the determination of the first four frequency coefficients for the title problem by making use of coordinate functions which identically satisfy the boundary conditions at the outer edge. Good stability and convergence properties are found. The mathematical model seems to be realistic and accurate, within the realm of the classical theory of vibrating plates.
Ming Hsu Tsai
2011-01-01
Full Text Available A corotational finite element method combined with floating frame method and a numerical procedure is proposed to investigate large steady-state deformation and infinitesimal-free vibrationaround the steady-state deformation of a rotating-inclined Euler beam at constant angular velocity. The element nodal forces are derived using the consistent second-order linearization of the nonlinear beam theory, the d'Alembert principle, and the virtual work principle in a current inertia element coordinates, which is coincident with a rotating element coordinate system constructed at the current configuration of the beam element. The governing equations for linear vibration are obtained by the first-order Taylor series expansion of the equation of motion at the position of steady-state deformation. Numerical examples are studied to demonstrate the accuracy and efficiency of the proposed method and to investigate the steady-state deformation and natural frequency of the rotating beam with different inclined angle, angular velocities, radius of the hub, and slenderness ratios.
Malik, Magdalena; Wysokiński, Rafał; Zierkiewicz, Wiktor; Helios, Katarzyna; Michalska, Danuta
2014-08-28
Picoplatin, cis-[PtCl2(NH3)(2-picoline)], is a new promising anticancer agent undergoing clinical trials, which reveals high efficacy against many tumors and greatly reduced toxicity, in comparison to cisplatin. In this work, we present for the first time the Fourier-transform Raman and infrared spectra of picoplatin, in the region of 3500-50 cm(-1). The comprehensive theoretical studies on the molecular structure, the nature of Pt-ligand bonding, vibrational frequencies, and intensities were performed by employing different DFT methods, including hybrid (PBE0, mPW1PW, and B3LYP) and long-range-corrected hybrid density functionals (LC-ωPBE, CAM-B3LYP). Various effective core potentials (ECP) and basis sets have been used. In the prediction of the molecular structure of picoplatin, the best results have been obtained by LC-ωPBE, followed by PBE0, mPW1PW, and CAM-B3LYP density functionals, while the least accurate is B3LYP. The use of the LanL2TZ(f) ECP/basis set for Pt, in conjunction with all tested DFT methods, improves the calculated geometry of the title complex. The PBE0, mPW1PW, and CAM-B3LYP methods have shown the best performance in the calculations of the frequencies of Pt-ligand vibrations. A clear-cut assignment of all the bands in the IR and Raman spectra have been made on the basis of the calculated potential energy distribution (PED). The nature of the "vibrational signatures" of picoplatin have been determined. These results are indispensable for further investigation on drug-target interactions using vibrational spectroscopy.
Boissoles, J.; Boulet, C.; Robert, D.; Green, S.
1989-01-01
Accurate coupled state calculations of line coupling are performed for infrared lines of carbon monoxide perturbed by helium. Such calculations lead to both real and imaginary line couplings. For the first time, the effect of this imaginary line couplings, connected with state-to-state rotational phase coherences, on infrared band shape, is analyzed. An extension of detailed balance principle to the complex plane is suggested from the present computed off-diagonal cross sections. This allows us to understand the physical mechanism underlying the weak effect of phase coherences on CO-He infrared band shape.
Denoising of Rotating Blade Vibration Signal by Wavelet Transform%旋转叶片振动信号的小波变换去噪处理
刘瑾; 黄健; 叶德超; 李刚; 金鑫杰
2016-01-01
To ensure the high precision measurement of vibration displacement , it is necessary to denoise vibration signal in the rotating blade tip timing vibration system , where the blades usually work in big noise environment .Using wavelet transform denoising method which has the local time-frequency charac-teristics, the simulation model of the blade tip timing vibration system was established .According to the simulation signal characteristics, this paper optimized the parameters of the wavelet base , the threshold estimation and the decomposition scale, and effectively filtered out the broadband white noise .Compared with the traditional filtering method and Savitzky-Golay (SG) smoothing algorithm, the wavelet transform denoising method has obvious advantages in denoising effect and reducing of vibration displacement meas -urement error ,which has good application value in practical engineering .%在旋转叶片叶尖定时测振系统中，叶片多处于大噪声工作环境，为了保障振动位移的高精度测量，需有效解决叶片振动信号的去噪问题。提出采用具有时频局部分析特性的小波变换方法对振动信号进行去噪，建立了叶尖定时测振系统的仿真模型。针对仿真信号的特征，对小波变换的小波基、阈值估计及小波分解尺度进行了参数优化，实现了宽频白噪声的有效滤除。并与传统的滤波和Savitzky-Golay（ SG）平滑算法进行对比，结果表明小波变换去噪方法在去噪效果和减小振动位移测量误差上均具有明显优势，有较好的实际工程应用价值。
Mielke, Steven L; Truhlar, Donald G
2009-04-23
We present two enhancements to our methods for calculating vibrational-rotational free energies by Feynman path integrals, namely, a sequential sectioning scheme for efficiently generating random free-particle paths and a stratified sampling scheme that uses the energy of the path centroids. These improved methods are used with three interaction potentials to calculate equilibrium constants for the fractionation behavior of Cl(-) hydration in the presence of a gas-phase mixture of H(2)O, D(2)O, and HDO. Ion cyclotron resonance experiments indicate that the equilibrium constant, K(eq), for the reaction Cl(H(2)O)(-) + D(2)O right harpoon over left harpoon Cl(D(2)O)(-) + H(2)O is 0.76, whereas the three theoretical predictions are 0.946, 0.979, and 1.20. Similarly, the experimental K(eq) for the Cl(H(2)O)(-) + HDO right harpoon over left harpoon Cl(HDO)(-) + H(2)O reaction is 0.64 as compared to theoretical values of 0.972, 0.998, and 1.10. Although Cl(H(2)O)(-) has a large degree of anharmonicity, K(eq) values calculated with the harmonic oscillator rigid rotator (HORR) approximation agree with the accurate treatment to within better than 2% in all cases. Results of a variety of electronic structure calculations, including coupled cluster and multireference configuration interaction calculations, with either the HORR approximation or with anharmonicity estimated via second-order vibrational perturbation theory, all agree well with the equilibrium constants obtained from the analytical surfaces.
Yachmenev, Andrey; Yurchenko, Sergei N
2015-07-07
We present a new numerical method to construct a rotational-vibrational Hamiltonian of a general polyatomic molecule in the Eckart frame as a power series expansion in terms of curvilinear internal coordinates. The expansion of the kinetic energy operator of an arbitrary order is obtained numerically using an automatic differentiation (AD) technique. The method is applicable to molecules of arbitrary size and structure and is flexible for choosing various types of internal coordinates. A new way of solving the Eckart-frame equations for curvilinear coordinates also based on the AD technique is presented. The resulting accuracy of the high-order expansion coefficients for the kinetic energy operator using our numerical technique is comparable to that obtained by symbolic differentiation, with the advantage of being faster and less demanding in memory. Examples for H2CO, NH3, PH3, and CH3Cl molecules demonstrate the advantages of the curvilinear internal coordinates and the Eckart molecular frame for accurate ro-vibrational calculations. Our results show that very high accuracy and quick convergence can be achieved even with moderate expansions if curvilinear coordinates are employed, which is important for applications involving large polyatomic molecules.
Yachmenev, Andrey; Yurchenko, Sergei N.
2015-07-01
We present a new numerical method to construct a rotational-vibrational Hamiltonian of a general polyatomic molecule in the Eckart frame as a power series expansion in terms of curvilinear internal coordinates. The expansion of the kinetic energy operator of an arbitrary order is obtained numerically using an automatic differentiation (AD) technique. The method is applicable to molecules of arbitrary size and structure and is flexible for choosing various types of internal coordinates. A new way of solving the Eckart-frame equations for curvilinear coordinates also based on the AD technique is presented. The resulting accuracy of the high-order expansion coefficients for the kinetic energy operator using our numerical technique is comparable to that obtained by symbolic differentiation, with the advantage of being faster and less demanding in memory. Examples for H2CO, NH3, PH3, and CH3Cl molecules demonstrate the advantages of the curvilinear internal coordinates and the Eckart molecular frame for accurate ro-vibrational calculations. Our results show that very high accuracy and quick convergence can be achieved even with moderate expansions if curvilinear coordinates are employed, which is important for applications involving large polyatomic molecules.
Design and fabrication of self-powered micro-harvesters rotating and vibrated micro-power systems
Pan, C T; Lin, Liwei; Chen, Ying-Chung
2013-01-01
Presents the latest methods for designing and fabricating self-powered micro-generators and energy harvester systems Design and Fabrication of Self-Powered Micro-Harvesters introduces the latest trends of self-powered generators and energy harvester systems, including the design, analysis and fabrication of micro power systems. Presented in four distinct parts, the authors explore the design and fabrication of: vibration-induced electromagnetic micro-generators; rotary electromagnetic micro-generators; flexible piezo-micro-generator with various widths; and PVDF electrospunpiezo-energy with
Svalbonas, V.
1973-01-01
The User's manual for the shell theory automated for rotational structures (STARS) 2B and 2V (buckling, vibrations) is presented. Several features of the program are: (1) arbitrary branching of the shell meridians, (2) arbitrary boundary conditions, (3) minimum input requirements to describe a complex, practical shell of revolution structure, and (4) accurate analysis capability using a minimum number of degrees of freedom.
Eric Mucunguzi-Rugwebe
2013-09-01
Full Text Available In this study, the results of the effect of water-flow rate and air fraction component on intensity, I, are presented and discussed. The study which was carried out at Bergen University in Norway, presents the impact of monochromatic defects on polarization and measurements of small oil fractions of various crude oils are presented. When there was refraction, it was observed that in static sea-water &mustatic = 0.38 and in running water &muflow = 0.42 When refraction was eliminated by grafting windows in the pipe, &mustatic = 0, &muflow = 0.11 and in both cases &muflow was independent of the flow rate. Air fraction component, &alpha> = 0.12 reduced light intensity. With rate flow Q = 13.6m3/h and Q = 27.2 m3/h critical air fraction was found at &alphac = 0.18 and &alphac = 0.12 respectively. For &alphac = 0.18 up to &alpha 0.87 at Q = 13.6m3/h and &alphac = 0.12 up to &alpha = 0.78 at Q = 27.2 m3/h light intensity was found independent of &alpha. The highest rotation was found in Gullfaks crude oil, followed by Heidrun, the rotation is Statfjord crude oil was less than one in Heidrun and the least rotation was observed in 0A sg 0a rd crude oil. At 40ppm, the rotation was as follows: Gullfaks &empty = 27.0±0.20, Heidrun &empty = 23.9±0.20, Statfjord &empty = 20.0±0.20 and 0Asg 0ard &empty = 10.0±0.10. This method studys very well when small oil fractions from 5.0-70 ppm are in sea-water flow. This technique can be deployed to monitor the environment and to control the re-injected process water.
Zahedi-Tabrizi, Mansoureh; Gerivani, Bentolhoda; Tayyari, Sayyed Faramarz
2015-02-01
The molecular structure of 3-(ortho-methoxyphenylthio) pentane-2,4-dione (o-MPTPD) and 3-(para-methoxyphenylthio) pentane-2,4-dione (p-MPTPD) has been investigated by means of Density Functional Theory (DFT) calculations. The results were compared with 3-(phenylthio) pentane-2,4-dione (PTPD), 3-(methylthio) pentane-2,4-dione (MTPD), and their parent, pentane-2,4-dione (known as acetylacetone, AA). The full optimized geometry, the IR and Raman frequencies and their intensities has been calculated at the B3LYP/6-311++G∗∗ level of theory. The calculated frequencies were compared with the experimental results. The IR and Raman spectra of o-MPTPD and p-MPTPD and their deuterated analogs are recorded in the 3200-200 cm-1 range. The quantum theory of atoms in molecules (QTAIM) was applied to calculate the topological parameters of electron density distributions and charge transfer energy associated with the intramolecular hydrogen bond (IHB). Natural bond orbital analysis (NBO) was performed for investigation of electron delocalization in these compounds. According to the theoretical and experimental data, the hydrogen bond strength in the 3-thio-pentane-2,4-dione derivatives is much stronger than that in AA. The results of theoretical calculations are in excellent agreement with the vibrational and NMR spectroscopy data.
Bulent Yardimoglu
2004-01-01
Full Text Available The purpose of this paper is to extend a previously published beam model of a turbine blade including the centrifugal force field and root flexibility effects on a finite element model and to demonstrate the performance, accuracy and efficiency of the extended model for computing the natural frequencies. Therefore, only the modifications due to rotation and elastic root are presented in great detail. Considering the shear center effect on the transverse displacements, the geometric stiffness matrix due to the centrifugal force is developed from the geometric strain energy expression based on the large deflections and the increase of torsional stiffness because of the axial stress. In this work, the root flexibility of the blade is idealized by a continuum model unlike the discrete model approach of a combination of translational and rotational elastic springs, as used by other researchers. The cross-section properties of the fir-tree root of the blade considered as an example are expressed by assigning proper order polynomial functions similar to cross-sectional properties of a tapered blade. The correctness of the present extended finite element model is confirmed by the experimental and calculated results available in the literature. Comparisons of the present model results with those in the literature indicate excellent agreement.
Ruben Ruiz-Gonzalez
2014-11-01
Full Text Available The goal of this article is to assess the feasibility of estimating the state of various rotating components in agro-industrial machinery by employing just one vibration signal acquired from a single point on the machine chassis. To do so, a Support Vector Machine (SVM-based system is employed. Experimental tests evaluated this system by acquiring vibration data from a single point of an agricultural harvester, while varying several of its working conditions. The whole process included two major steps. Initially, the vibration data were preprocessed through twelve feature extraction algorithms, after which the Exhaustive Search method selected the most suitable features. Secondly, the SVM-based system accuracy was evaluated by using Leave-One-Out cross-validation, with the selected features as the input data. The results of this study provide evidence that (i accurate estimation of the status of various rotating components in agro-industrial machinery is possible by processing the vibration signal acquired from a single point on the machine structure; (ii the vibration signal can be acquired with a uniaxial accelerometer, the orientation of which does not significantly affect the classification accuracy; and, (iii when using an SVM classifier, an 85% mean cross-validation accuracy can be reached, which only requires a maximum of seven features as its input, and no significant improvements are noted between the use of either nonlinear or linear kernels.
Mielke, Steven L; Truhlar, Donald G
2015-01-28
We present an improved version of our "path-by-path" enhanced same path extrapolation scheme for Feynman path integral (FPI) calculations that permits rapid convergence with discretization errors ranging from O(P(-6)) to O(P(-12)), where P is the number of path discretization points. We also present two extensions of our importance sampling and stratified sampling schemes for calculating vibrational-rotational partition functions by the FPI method. The first is the use of importance functions for dihedral angles between sets of generalized Jacobi coordinate vectors. The second is an extension of our stratification scheme to allow some strata to be defined based only on coordinate information while other strata are defined based on both the geometry and the energy of the centroid of the Feynman path. These enhanced methods are applied to calculate converged partition functions by FPI methods, and these results are compared to ones obtained earlier by vibrational configuration interaction (VCI) calculations, both calculations being for the Jordan-Gilbert potential energy surface. The earlier VCI calculations are found to agree well (within ∼1.5%) with the new benchmarks. The FPI partition functions presented here are estimated to be converged to within a 2σ statistical uncertainty of between 0.04% and 0.07% for the given potential energy surface for temperatures in the range 300-3000 K and are the most accurately converged partition functions for a given potential energy surface for any molecule with five or more atoms. We also tabulate free energies, enthalpies, entropies, and heat capacities.
Semenov, Alexander; Babikov, Dmitri
2013-11-07
We formulated the mixed quantum/classical theory for rotationally and vibrationally inelastic scattering process in the diatomic molecule + atom system. Two versions of theory are presented, first in the space-fixed and second in the body-fixed reference frame. First version is easy to derive and the resultant equations of motion are transparent, but the state-to-state transition matrix is complex-valued and dense. Such calculations may be computationally demanding for heavier molecules and/or higher temperatures, when the number of accessible channels becomes large. In contrast, the second version of theory requires some tedious derivations and the final equations of motion are rather complicated (not particularly intuitive). However, the state-to-state transitions are driven by real-valued sparse matrixes of much smaller size. Thus, this formulation is the method of choice from the computational point of view, while the space-fixed formulation can serve as a test of the body-fixed equations of motion, and the code. Rigorous numerical tests were carried out for a model system to ensure that all equations, matrixes, and computer codes in both formulations are correct.
Lindenmaier, Rodica; Scharko, Nicole K.; Tonkyn, Russell G.; Nguyen, Kiet T.; Williams, Stephen D.; Johnson, Timothy J.
2017-12-05
Xylenes contain a blend of the ortho-, meta-, and para- isomers, and all are abundant contaminants in the ground, surface waters, and air. To better characterize xylene and to better enable its detection, we report high quality quantitative vapor-phase infrared spectra of all three isomers over the 540˗6500 cm-1 range. All fundamental vibrational modes are assigned based on these vapor-phase infrared spectra, liquid-phase infrared and Raman spectra, along with density functional theory (DFT), ab initio MP2 and high energy-accuracy compound theoretical model (W1BD) calculations. Both MP2 and DFT predict a single conformer with C2v symmetry for ortho-xylene, and two conformers each for meta- and para-xylene, depending on the preferred orientations of the methyl groups. For meta-xylene the two conformers have Cs and C2 symmetry, and for para-xylene these conformers have C2v or C2h symmetry. Since the relative population of the two conformers is approximately 50% for both isomers and predicted frequencies and intensities are very similar for each conformer, we made an arbitrary choice to discuss the Cs conformer for meta-xylene and the C2v conformer for para-xylene. We report integrated band intensities for all isomers. Using the quantitative infrared data, we determine the global warming potential values of each isomer and discuss potential bands for atmospheric monitoring.
Tamo, F O Waffeu; Motapon, O; Altevogt, S; Andrianarijaona, V M; Grieser, M; Lammich, L; Lestinsky, M; Motsch, M; Nevo, I; Novotny, S; Orlov, D A; Pedersen, H B; Schwalm, D; Sprenger, F; Urbain, X; Weigel, U; Wolf, A; Schneider, I F
2011-01-01
The collision-energy resolved rate coefficient for dissociative recombination of HD+ ions in the vibrational ground state is measured using the photocathode electron target at the heavy-ion storage ring TSR. Rydberg resonances associated with ro-vibrational excitation of the HD+ core are scanned as a function of the electron collision energy with an instrumental broadening below 1 meV in the low-energy limit. The measurement is compared to calculations using multichannel quantum defect theory, accounting for rotational structure and interactions and considering the six lowest rotational energy levels as initial ionic states. Using thermal equilibrium level populations at 300 K to approximate the experimental conditions, close correspondence between calculated and measured structures is found up to the first vibrational excitation threshold of the cations near 0.24 eV. Detailed assignments, including naturally broadened and overlapping Rydberg resonances, are performed for all structures up to 0.024 eV. Resona...
Anharmonic Vibrational Analysis for the Propadienylidene Molecule (H2C═C═C:).
Wu, Qunyan; Hao, Qiang; Wilke, Jeremiah J; Simmonett, Andrew C; Yamaguchi, Yukio; Li, Qianshu; Fang, De-Cai; Schaefer, Henry F
2010-10-12
Maier et al. found that photolysis of singlet cyclopropenylidene (1S) in a matrix yields triplet propargylene (2T), which upon further irradiation is converted to singlet propadienylidene (vinylidenecarbene, 3S). Their discovery was followed by interstellar identification of 3S by Cernicharo et al. An accurate quartic force field for propadienylidene (3S) has been determined employing the ab initio coupled-cluster (CC) with single and double excitations and perturbative triple excitations [CCSD(T)] method and the correlation-consistent core-valence quadruple-ζ (cc-pCVQZ) basis set. Utilizing vibrational second-order perturbation theory (VPT2), vibration-rotation coupling constants, rotational constants, centrifugal distortion constants, vibrational anharmonic constants, and fundamental vibrational frequencies are determined. The predicted fundamental frequencies for 3S as well as its (13)C and deuterium isotopologues are in good agreement with experimental values. The theoretical zero-point vibration corrected rotational constants B0 are consistent with experimental values within 0.3% of errors. The isotopic shifts of B0 are in close to exact agreement with experimental observations. The mean absolute deviation between theoretical anharmonic and experimental fundamental vibrational frequencies for 24 modes (excluding CH2 s-str.) is only 2.6 cm(-1). The isotopic shifts of the vibrational frequencies are also in excellent agreement with the available experimental values. However, a large discrepancy is observed for the CH2 symmetric stretch, casting doubt on the experimental assignment for this mode.
Analysis of the Rotational Spectrum of HDO in its v_2 = 0 and 1 Vibrational States up to 2.8 THz
Müller, Holger S. P.; Brünken, S.; Endres, C. P.; Lewen, F.; Pearson, J. C.; Yu, S.; Drouin, B. J.; Mäder, H.
2011-06-01
The rotational and rovibrational spectra of H_2O and its isotopologs, including HDO, are of great importance for atmospheric chemistry, astrophysics, and basic sciences. We recorded rotational spectra of HDO in the ground and first excited bending state from the microwave region up to 2.8 THz. Several spectrometers were employed in Kiel, Köln, and Pasadena. An up-to-date combined analysis with rovibrational data was presented, footnote{S. Brünken, PhD thesis, Universität zu Köln, July 2005, Cuvillier Verlag, Göttingen} in which a Hamiltonian based on Euler functions was used to overcome convergence difficulties of the conventional Watson Hamiltonian. The model had been employed previously, e. g., in a related analysis of D_2O spectra with v_2 ≤ 1. Recently, many more data have been obtained in Köln as well as in Pasadena. Including multiple measurements, these add up to about 230 and 100 new transition frequencies in v_2 = 0 and 1, respectively, reaching J = 17/13 and K_a = 9/5. In addition, a critically evaluated compilation of IR data was published very recently. Difficulties in reproducing the data within experimental uncertainties prompted a reanalysis of the data starting at small quantum numbers and extending the data set in small portions. At lower quantum numbers, difficulties were due to, e. g., few typographical errors and misassignments. At higher quantum numbers, interactions between v_2 = 0 and 1 as well as between these and higher states (e. g. v_2 = 2/v_1 = 1, which interact through Fermi resonance) are more important. The limitation of the present analysis to the lowest two vibrational states affords some transitions to be excluded from the analysis and causes a truncation of the data set at some values of J and K_a. S. Brünken, PhD thesis, Universität zu Köln, July 2005, Cuvillier Verlag, Göttingen H. M. Pickett, J. C. Pearson, C. P. Miller, J. Mol. Spectrosc. 233 (2005) 174. J. Tennyson et al., J. Quant. Spectrosc. Radiat. Transfer 111
The Millimeter-Wave Spectrum of Methacrolein. Torsion-Rotation Effects in the Excited States
Zakharenko, Olena; Motiyenko, R. A.; Aviles Moreno, Juan-Ramon; Huet, T. R.
2015-06-01
Last year we reported the analysis of the rotational spectrum of s-trans conformer of methacrolein CH2=C(CH3)CHO in the ground vibrational state. In this talk we report the study of its low lying excited vibrational states. The study is based on room-temperature absorption spectra of methacrolein recorded in the frequency range 150 - 465 GHz using the spectrometer in Lille. The new results include assignment of the first excited torsional state (131 cm-1), and the joint analysis of the vt = 0 and vt = 1 states, that allowed us to improve the model in the frame of Rho-Axis-Method (RAM) Hamiltonian and to remove some strong correlations between parameters. Also we assigned the first excited vibrational state of the skeletal torsion mode (170 cm-1). The inverse sequence of A and E tunneling substates as well as anomalous A-E splittings observed for the rotational lines of vsk = 1 state clearly indicate a coupling between methyl torsion and skeletal torsion. However we were able to fit within experimental accuracy the rotational lines of vsk = 1 state using the RAM Hamiltonian. Because of the inversion of the A and E tunneling substates the rotational lines of the vsk = 1 states were assumed to belong to a virtual first excited torsional state. Finally, we assigned several low-Ka rotational transitions of the excited vibrational states above 200 cm-1 but their analysis is complicated by different rotation-vibration interactions. In particular there is an evidence of the Fermi-type resonance between the second excited torsional state and the first excited state of the in-plane skeletal bending mode (265 cm-1). Support from the French Laboratoire d'Excellence CaPPA (Chemical and Physical Properties of the Atmosphere) through contract ANR-10-LABX-0005 of the Programme d'Investissements d'Avenir is acknowledged. Zakharenko O. et al., 69th ISMS, 2014, TI01
Yamamoto, Shigeki; Miyada, Mai; Sato, Harumi; Hoshina, Hiromichi; Ozaki, Yukihiro
2017-02-09
Low-frequency vibrational modes of lamellar crystalline poly(glycolic acid) (PGA) were measured on Raman and far-infrared (FIR) spectra. Among the observed bands, an FIR band at ∼70 cm(-1) and a Raman band at 125 cm(-1) showed a gradual lower-frequency shift with increasing temperature from 20 °C to the melting point at ∼230 °C. Their polarization direction was perpendicular to the chain axis of PGA. Both spectra were quantum-mechanically simulated with the aid of a fragment method, the Cartesian-coordinate tensor transfer, which enabled an explicit consideration of molecular interactions between two adjacent polymer chains. Good agreement was achieved between the experiment and theory in both spectra. The temperature-sensitive bands at ∼70 cm(-1) in FIR and at 125 cm(-1) in Raman comprise the out-of-plane C═O bending motion. The temperature-dependent shifts of the low-frequency bands were successfully simulated by the DFT-spectral calculation, exploring that the main origin of the shifts is the thermal expansion of the crystal lattice. This result indicates that the thermally shifted bands may be used as an indicator of the lattice expansion of PGA. Possible changes in intermolecular interactions of PGA under temperature rising were ascribed on the basis of natural bond orbital theory. The steric repulsion between the carbonyl O atom in one chain and the H-C bond in the adjacent chain will be a dominant interaction in the lattice-expanding process, which would cause the observed thermal shifts of the bending modes. Comparisons of the spectral assignment for PGA obtained in this study and that for poly-(R)-3-hydroxybutyrate (PHB) reported by us suggest that crystalline polyesters give vibrational modes composed of out-of-plane bending motion of C═O groups between ∼70 and ∼125 cm(-1), the modes of which are sensitive to the thermal expansion of crystal lattice and its concomitant changes in their intermolecular interactions.
Vibrational properties of uracil
WANG Zhiping; ZHANG Fengshou; ZENG Xianghua; ZHOU Hongyu; GU Bin; CHENG Wei
2006-01-01
A semiempirical molecular dynamics model is developed to study the vibrational frequencies of uracil at very low kinetic temperature by using the Fourier transform of velocity autocorrelation function of trajectories of molecular dynamics simulations. The finite difference harmonic method is used to assign the vibrational frequency of each mode. The calculated frequencies are found to be in good agreement with experimental measurements. Moreover, we make up for the lost vibrational modes in experiments self-consistently. A total of 30 vibrational modes and their corresponding frequencies are reported.
Microwave spectroscopy of furfural in vibrationally excited states
Motiyenko, R. A.; Alekseev, E. A.; Dyubko, S. F.
2007-07-01
The results of microwave spectrum investigation of the excited vibrational states of furfural in the frequency range between 49 and 149 GHz are reported. In total 15 excited vibrational states (9 for trans-furfural and 6 for cis-furfural) were assigned and analyzed. Six of the 15 investigated states were assigned for the first time. Accurate values of rigid rotor and quartic centrifugal distortion constants of asymmetric top Hamiltonian have been determined for 13 excited states. Also for some states several sextic and octic level constants were needed in order to fit the data within experimental accuracy. The vt = 3 and vs = 1, va = 1 states of trans-furfural were found to be strongly perturbed and only rotational transitions with low Ka values can be reliably identified in this study.
Rotational analysis of the A(2)Sigma(+)((nu=1,2))-X-2 Pi((nu=0)) electronic bands of (NO)-N-15-O-18
Ityaksov, D.; Stolte, S.; Linnartz, H.V.J.; Ubachs, W.M.G.
2009-01-01
Deep-UV spectra of (NO)-N-15-O-18 have been recorded using cavity ring-down spectroscopy in the 205-216 nm egion. The rotationally resolved spectra have been assigned for a first time as originating from the nu '' = 0 X-2 Pi(r) states toward nu' = 1 and 2 vibrationally excited levels in the upper A(
Koroleva, L. A.; Tyulin, V. I.; Matveev, V. K.; Pentin, Yu. A.
2012-04-01
The assignments of absorption bands of the vibrational structure of the UV spectrum are compared with the assignments of bands obtained by the CRDS method in a supersonic jet from the time of laser radiation damping for the trans isomer of acrolein in the excited ( S 1) electronic state. The ν00 trans = 25861 cm-1 values and fundamental frequencies, including torsional vibration frequency, obtained by the two methods were found to coincide in the excited electronic state ( S 1) for this isomer. The assignments of several absorption bands of the vibrational structure of the spectrum obtained by the CRDS method were changed. Changes in the assignment of (0-v') transition bands of the torsional vibration of the trans isomer in the Deslandres table from the ν00 trans trans origin allowed the table to be extended to high quantum numbers v'. The torsional vibration frequencies up to v' = 5 were found to be close to the frequencies found by analyzing the vibrational structure of the UV spectrum and calculated quantum-mechanically. The coincidence of the barrier to internal rotation (the cis-trans transition) in the one-dimensional model with that calculated quantum-mechanically using the two-dimensional model corresponds to a planar structure of the acrolein molecule in the excited ( S 1) electronic state.
Analysis of the Sub-Millimeter Rotational Spectrum of Urea
Thomas, Jessica R.; Fosnight, Alyssa M.; Medvedev, Ivan R.
2013-06-01
Urea, ((NH_{2})_{2}CO), has broad presence in biological species. As a byproduct of human metabolism, this molecule is commonly tested for in blood to diagnose different pathologies. Furthermore, urea is seen in interstellar medium and its detection could yield valuable insight into the mechanisms governing star formation. Despite the prevalence of urea, an absence exists in recorded frequencies of this molecule. The new generation of the sub-millimeter telescopes, such as ALMA, HERSCHEL, and SOFIA, allows detection of interstellar molecular spectra at unprecedented spatial and spectral resolutions. The knowledge of the precise frequencies of spectra transitions present in interstellar molecular clouds would alleviate the problem of spectral congestion and aid in molecular identification. This paper reports the most recent investigation of the submillimeter/terahertz gas phase spectrum of urea. Up until now, only the microwave laboratory spectrum of urea's vibrational ground state has been available. This paper reports the high-resolution spectra of urea in the sub-millimeter range, and extends the spectroscopic assignment of the rotational transitions in the vibrational ground state. Additionally, the assignment of the first vibrational state and tentative assignments of two additional vibrational states have been made.
Free vibration of a rotating composite thin-walled beam with large deformation%旋转几何非线性复合材料薄壁梁的自由振动分析
任勇生; 代其义; 孙丙磊; 张纯金
2013-01-01
A rotating composite thin-walled beam is a class of typical structure used in study on vibration control of advanced helicopter blades and wind turbine blades.The dynamic behavior investigation of this structure is of significance in theory and practice.However,so far the dynamic behavior study on the above-mentioned structure is limited only for rotating composite beams with small elastic deformation.The free vibration of a rotating composite thin-walled beam with large deformation was studied here.The governing nonlinear equations of motion for the rotating composite thin-walled beam were derived using Hamilton's energy principle and the variational-asymptotical method (VAM) on the basis of von Karman's assumption.The nonlinear free vibration of the beam was studied using Galerkin method and the harmonic balance method.The large amplitude of free vibration of the beam could be expressed as a nonlinear eigenvalue problem and solved using an iterative solution procedure.Numerical results were obtained for a laminated composite configuration thin-walled beam with circumferentially uniform stiffness (CUS).The results showed the effect of fiber orientation and rotating speed on the relation between nonlinear natural frequency and amplitude.The developed model could be capable of describing nonlinear free vibration behaviors of a rotating composite thin-walled beam with large deformation.%研究具有几何非线性的旋转复合材料薄壁梁的自由振动.梁的变形引入了Von Kármán几何非线性,基于Hamilton原理和变分渐进法(Variational-Asymptotical Method-VMA),导出旋转复合材料薄壁梁的非线性振动偏微分方程组.采用Galerkin法将振动方程离散化为常微分方程组.借助于谐波平衡法(Harmonic Balance Method-HBM)建立自由振动的振幅-非线性固有频率关系方程.将上述方程化为非线性特征值问题,采用迭代算法进行求解.将所建立的旋转复合材料薄壁梁非线性自由振动分
Cis-trans isomerization in the S1 state of acetylene: identification of cis-well vibrational levels.
Merer, Anthony J; Steeves, Adam H; Baraban, Joshua H; Bechtel, Hans A; Field, Robert W
2011-06-28
A systematic analysis of the S(1)-trans (Ã(1)A(u)) state of acetylene, using IR-UV double resonance along with one-photon fluorescence excitation spectra, has allowed assignment of at least part of every single vibrational state or polyad up to a vibrational energy of 4200 cm(-1). Four observed vibrational levels remain unassigned, for which no place can be found in the level structure of the trans-well. The most prominent of these lies at 46 175 cm(-1). Its (13)C isotope shift, exceptionally long radiative lifetime, unexpected rotational selection rules, and lack of significant Zeeman effect, combined with the fact that no other singlet electronic states are expected at this energy, indicate that it is a vibrational level of the S(1)-cis isomer (Ã(1)A(2)). Guided by ab initio calculations [J. H. Baraban, A. R. Beck, A. H. Steeves, J. F. Stanton, and R. W. Field, J. Chem. Phys. 134, 244311 (2011)] of the cis-well vibrational frequencies, the vibrational assignments of these four levels can be established from their vibrational symmetries together with the (13)C isotope shift of the 46 175 cm(-1) level (assigned here as cis-3(1)6(1)). The S(1)-cis zero-point level is deduced to lie near 44 900 cm(-1), and the ν(6) vibrational frequency of the S(1)-cis well is found to be roughly 565 cm(-1); these values are in remarkably good agreement with the results of recent ab initio calculations. The 46 175 cm(-1) vibrational level is found to have a 3.9 cm(-1) staggering of its K-rotational structure as a result of quantum mechanical tunneling through the isomerization barrier. Such tunneling does not give rise to ammonia-type inversion doubling, because the cis and trans isomers are not equivalent; instead the odd-K rotational levels of a given vibrational level are systematically shifted relative to the even-K rotational levels, leading to a staggering of the K-structure. These various observations represent the first definite assignment of an isomer of
基于LabVIEW的旋转机械转子振动监测系统%Vibration Monitoring System for Rotating Machine's Rotor Based on LabVIEW
王彦兵; 李慧敏; 丁彩红
2011-01-01
采用传感器和信号调理技术对旋转机械转子振动的各种信号进行采集、处理,并利用LabVIEW强大的信号处理、分析和数学运算功能对信号进行显示、分析,实现了在线转子的运转状况的监测,设计出了基于LabVIEW的旋转机械转子振动的监测系统.该系统可连续测量和监视转子振动有关的各类参量:转速、轴振、轴位移等,具有直观的显示界面、强大的信号分析以及数据存储管理功能.能及时识别旋转机械设备的异常状态,保证设备安全可靠地运行,并可以为控制设备运行于最优状态以及早期诊断设备故障提供依据.%This paper used sensor and signal conditioning technology for acquiring and processing a variety of rotor vibration signals of rotating machine.It used the LahVIEW' s powerful function of signal processing,analyais and mathematical operation to display and analyze the signal, realized monitoring the work status of online rotor,designed the vibration monitoring system for rotating machine' s rotor based on LabVIEW.This system can measure and monitor various types of rotor vibration parameters in continuously,speed,rotor vibration, axial displacement, with the intuitive display interface, powerful signal analysis ability and data 0storage management functions.It can identify the abnormal states of rotating mechanical equipment to ensure the safty and reliahility of equipment operation,provide the basis to control the equipment running at an optimal condition and diagnose the early equipment fault.
Song, O; Jeong, N H; Librescu, L
2001-03-01
Problems related with the implications of conservative and gyroscopic forces on vibration and the stability of a circular cylindrical shaft modeled as a thin-walled composite beam and spinning with constant angular speed about its longitudinal axis are addressed. Taking into account the directionality property of fiber reinforced composite materials, it is shown that for a shaft featuring flapwise-chordwise-bending coupling, a dramatic enhancement of both the vibrational and stability behavior can be reached. In addition, the effects played in the same context by transverse shear, rotatory inertias as well as by the various boundary conditions are discussed and pertinent conclusions are outlined.
Uniaxial stress study of the ro-vibrational transitions of HD in Si
Shi, G. A.
2005-03-01
The vibrational spectroscopy of interstitial H2 in Si gave rise to a number of perplexing puzzles that concerned the rotational motion of the defect [1]. Most experiments were interpreted in terms of a static defect whereas theory suggested that there should be a very small barrier to rotation. The position and intensity of the HD vibrational line were also anomalous. The key to the solution of these puzzles was the discovery of a new vibrational line for HD and the recognition that certain ro- vibrational transitions are possible for HD that are not possible for the H2 or D2 homonuclear molecules in Si. H2 in Si is a nearly free rotator after all. New experiments have been performed for HD in Si in which IR spectroscopy combined with uniaxial stress has been used to confirm the assignments of the ro-vibrational transitions of HD that underpin our understanding of H2 in Si. This work is supported by NSF Grant DMR 0403641. 1. M. Stavola, E E. Chen, W.B. Fowler, G.A. Shi, Physica B 340-342, 58 (2003), and references contained therein.
Combescure, D.; Lazarus, A.
2008-12-01
This paper is aimed at presenting refined finite element modelling used for dynamic analysis of large rotating machines. The first part shows an equivalence between several levels of modelling: firstly, models made of beam elements and rigid disc with gyroscopic coupling representing the position of the rotating shaft in an inertial frame; secondly full three-dimensional (3D) or 3D shell models of the rotor and the blades represented in the rotating frame and finally two-dimensional (2D) Fourier model for both rotor and stator. Simple cases are studied to better understand the results given by analysis performed using a rotating frame and the equivalence with the standard calculations with beam elements. Complete analysis of rotating machines can be performed with models in the frames best adapted for each part of the structure. The effects of several defects are analysed and compared with this approach. In the last part of the paper, the modelling approach is applied to the analysis of the large rotating shaft part of the power conversion unit of the GT-MHR nuclear reactor.
Vibrational spectra of ordered perovskites
Corsmit, A.F.; Hoefdraad, H.E.; Blasse, G.
1972-01-01
The vibrational spectra of the molecular M6+O6 (M = Mo, Te, W) group in ordered perovskites of the type Ba2M2+M6+O6 are reported. These groups have symmetry Oh, whereas their site symmetry is also Oh. An assignment of the internal vibrations is presented.
Rotationally Resolved Photoelectron Spectroscopic Study of the tilde{A}^+ State of H_2O^+
Lauzin, Clément; Gans, Berenger; Jacovella, Ugo; Merkt, Frederic
2016-06-01
This talk will present the analysis of the rotationally resolved pulsed-field-ionization zero-kinetic-energy (PFI-ZEKE) photoelectron spectrum of H_2O and will be focussed on the tilde{A}^+←tilde{X} transitions. H_2O^+ in the tilde{A}^+ state is predicted to be linear. The sensitivity and the high resolution of PFI- ZEKE photoelectron spectroscopy allowed us to observe the rotational structure of low bending vibrational levels of the tilde{A}^+ state of H_2O^+ from the tilde{X} ground electronic state of H_2O. The assignment of the rotational structure of ionic levels previously observed by optical spectroscopy of the tilde{A}^+ - tilde{X}^+ band system of H_2O^+ will be presented and the intensity distribution of the photoelectron spectrum will be discussed in terms of the even or odd nature of the orbital angular momentum quantum number l of the photoelectron. Tentative assignments will be presented for several low-lying vibrational levels of the tilde{A}^+ state and compared with theoretical predictions ^c. They will also be discussed in terms of the rotational structure of higher tilde{A}^+ vibrational levels of the same symmetry. M. Brommer, B. Weis, B. Follmeg, P. Rosmus, S. Carter, N. C. Handy, H. J. Werner, and P. J. Knowles, J. Chem. Phys. 98, 5222 (1993) H. Lew, Can. J. Phys. 54, 2028 (1976).
Lindenmaier, Rodica; Williams, Stephen D.; Sams, Robert L.; Johnson, Timothy J.
2016-12-16
Methyl vinyl ketone (MVK) and crotonaldehyde are chemical isomers; both are also important species in tropospheric chemistry. We report quantitative vapor-phase infrared spectra of crotonaldehyde and MVK vapors over the 540-6500 cm-1 range. Vibrational assignments of all fundamental modes are made for both molecules based on far- and mid-infrared vapor-phase spectra, liquid Raman spectra, along with density functional theory and ab initio MP2 and high energy-accuracy compound theoretical models (W1BD). Theoretical results indicate that at room temperature the crotonaldehyde equilibrium mixture is approximately 97% s-trans and only 3% s-cis conformer. Nearly all observed bands are thus associated with the s-trans conformer, but a few appear to be uniquely associated the s-cis conformer, notably ν16c at 730.90 cm-1, which displays a substantial intensity increase with temperature (62% upon going from 5 to 50 oC). The intensity of the corresponding mode of the s-trans conformer decreases with temperature. Under the same conditions, the MVK equilibrium mixture is approximately 69% s-trans conformer and 31% s-cis. W1BD calculations indicate that for MVK this is one of those (rare) cases where there are comparable populations of both conformers, ~doubling the number of observed bands and exacerbating the vibrational assignments. We uniquely assign the bands associated with both the MVK s-cis conformer as well as those of the s-trans, thus completing the vibrational analyses of both conformers from the same set of experimental spectra. Integrated band intensities are reported for both molecules along with global warming potential values. Using the quantitative IR data, potential bands for atmospheric monitoring are also discussed.
Amberger, Hanns-Dieter; Reddmann, Hauke
2014-04-24
The far and mid infrared spectra of powdered La(η(5)-C5Me4H)3 as well as polarized Raman spectra of an oriented single crystal (where the principal axes of the two molecules per unit cell are uniformly oriented) have been recorded. Applying the selection rules of C3h symmetry to the experimental data, numerous signals were assigned which agree well with the predictions of a calculation based on density functional theory. Neglecting νC-H and γCp-H (out of plane) modes, an r.m.s. deviation of 21.9 cm(-1) for 71 assignments was achieved. Skeletal and intra-ligand vibrations were separated and an inspection of the vibronic sidebands of the purely electronic hypersensitive absorption transitions (4)I9/2→(4)G5/2 of Nd(η(5)-C5Me4H)3 showed that mainly the latter are coupled.
刘鹏; 刘红军; 林坤; 秦荣
2016-01-01
Based on the Euler-Bernoulli beam theory (EBT),a new model for free bending vibration problems of rotating tapered beams using spline finite point method (SFPM)was investigated.The beam was discretized by a set of uniformly scattered spline nodes along the beam axis direction instead of me-shes,and the displacement field was approximated by the cubic B-spline interpolation functions.Both of the variations of cross-sectional dimension and the rotating centrifugally stiffened effect were considered in the proposed model,and the global stiffness and mass matrices of the structures were deduced based on the Hamilton principle.Computer programs were compiled to study the dynamic properties of rotating tapered beams.The finite element model (FEM)for the rotating tapered beams by using ANSYS was also built for validating the proposed model.The results show that the present results agree very well with the results of other reported literatures and the FEM,and the proposed model has the advantages of good computational accuracy,high modeling efficiency,simple boundary conditions,and convenience for compiling computer program.It is capable of studying the free bending vibration of rotating tapered beams with the variation of boundary conditions,taper ratios,cross-sectional types,rotating speeds,and hub radius.Both the taper ratios and rotating speeds have important roles on the dynamic properties of rotating tapered beams through parameter analysis.%基于Euler-Bernoulli梁理论，采用样条有限点法建立旋转变截面梁弯曲振动分析新模型。通过沿梁轴线均匀布置一定数量的样条节点对变截面梁样条离散化，采用三次B样条函数对变截面梁的位移场进行插值。考虑截面尺寸变化和旋转离心刚化效应的影响，基于 Hamilton原理推导出旋转变截面梁计算模型的总刚度和总质量矩阵表达式，编制程序对旋转变截面梁动力特性进行分析，并建立 ANSYS有限元模型进行比
THE FAR-INFRARED ROTATIONAL SPECTRUM OF ETHYLENE OXIDE
Medcraft, Chris; Thompson, Christopher D.; McNaughton, Don [School of Chemistry, Monash University, Wellington Road, Clayton, Victoria 3800 (Australia); Robertson, Evan G. [Department of Chemistry, La Trobe Institute of Molecular Sciences, La Trobe University, Bundoora, Victoria 3086 (Australia); Appadoo, Dominique R. T., E-mail: donald.mcnaughton@monash.edu [Australian Synchrotron, 800 Blackburn Road, Clayton, Victoria 3168 (Australia)
2012-07-01
High-resolution FTIR spectra of ethylene oxide have been measured in the far-infrared region using synchrotron radiation. A total of 1182 lines between 15 and 73 cm{sup -1} were assigned, with J{sub max} = 64, expanding upon previous studies that had recorded spectra up to 12 cm{sup -1}, J{sub max} = 49. All available data were co-fitted to provide greatly imp- roved rotational constants for the ground vibrational state that are capable of predicting transitions up to 73 cm{sup -1}.
SANKHABRATA CHANDRA; MOHAMMED MUSTHAFA IQBAL; ATANU BHATTACHARYA
2016-08-01
The electron-electron relaxation and correlation-driven charge migration process, which features pure electronic aspect of ultrafast charge migration phenomenon, occurs on a very short timescale in ionized molecules and molecular clusters, prior to the onset of nuclear motion. In this article, we have presented natureof ultrafast pure electronic charge migration dynamics through Cl.....N, Cl.....O, Br.....N, and Br.....O halogen bonds, explored using density functional theory. We have explored the role of donor, acceptor, electron correlation, vibration and rotation in charge migration dynamics through these halogen bonds. For this work, we have selected ClF, Cl₂, ClOH, ClCN, BrF, BrCl, BrOH, and BrCN molecules paired with either NH₃ or H₂O. We have found that the timescale for pure electron-electron relaxation and correlation-driven charge migration through the Cl.....N, Br.....N, Cl.....O, and Br.....O halogen bonds falls in the range of 300–600 attosecond. The primary driving force behind the attosecond charge migration through the Cl.....N, Br.....N, Cl.....O, and Br.....O halogen bonds is the energy difference (∆E) between two stationary cationic orbitals (LUMO-β and HOMO-β), which together represents the initial hole density immediately following vertical ionization. We have also predicted that the strength of electron correlation has significant effect on the charge migration timescale in Cl.....N, Br.....N, Cl.....O, and Br.....O halogen bonded clusters. Vibration and rotation are also found to exhibit profound effect on attosecond charge migration dynamics through halogen bonds.
The Microwave Spectroscopy of Aminoacetonitrile in the Vibrational Excited States 2
Fujita, Chiho; Higurashi, Haruka; Ozeki, Hiroyuki; Kobayashi, Kaori
2016-06-01
Aminoacetonitrile (NH_2CH_2CN) is a potential precursor of the simplest amino acid, glycine in the interstellar space and was detected toward SgrB2(N). We have extended measurements up to 1.3 THz so that the strongest transitions that may be found in the terahertz region should be covered. Aminoacetonitrile has a few low-lying vibrational excited states and indeed the pure rotational transitions in these vibrational excited states were found. The pure rotational transitions in six vibrational excited states in the 80-180 GHz range have been assigned and centrifugal distortion constants up to the sextic terms were determined. Based on spectral intensities and the vibrational information from Bak et al., They were assigned to the 3 low-lying fundamentals, 1 overtone and 2 combination bands. In the submillimeter wavelength region, perturbations were recognized and some of the lines were off by more than a few MHz. At this moment, these perturbed transitions are not included in our analysis. A. Belloche, K. M. Menten, C. Comito, H. S. P. Müller, P. Schilke, J. Ott, S. Thorwirth, and C. Hieret, 2008, Astronom. & Astrophys. 482, 179 (2008). Y. Motoki, Y. Tsunoda, H. Ozeki, and K. Kobayashi, Astrophys. J. Suppl. Ser. 209, 23 (2013). B. Bak, E. L. Hansen, F. M. Nicolaisen, and O. F. Nielsen, Can. J. Phys. 53, 2183 (1975) C. Fujita, H. Ozeki, and K. Kobayashi, 70th International Symposium on Molecular Spectroscopy (2015), MH14.
曾祥坤; 上官文斌; 侯之超
2011-01-01
A mathematical model for rotational vibration analysis of a 8 pulley-belt serpentine belt drive system is established.In the model,creeping effect of belt on pulley wrap arc,viscous damping and dry friction of tensioner are considered.Excitation from crankshaft torsional vibration with multi-frequency components is used to analyze the dynamic response of engine frond end accessory drive system（FEAD）.Computational method for the steady-state tension in belt spans,natural frequency of a FEAD,rotational response of driven pulley and tensioner arm,dynamic tension of belt span,slip factor between pulley and belt are proposed.Good agreement is obtained between the estimated and tested rotational response of driven pulley and tensioner arm,and tension of each belt span.It is concluded that the dynamic tension of belt span,and slip factor between pulley and belt increase significantly when creeping of belt on pulley is ignored.%考虑各轮包角处带的蠕变、张紧器的阻尼和干摩擦转矩力及多谐波激励的作用,建立了八轮-带发动机前端附件驱动系统的旋转振动数学模型.给出了系统中皮带的静态和稳态张力、系统的固有频率、从动轮和张紧臂的角度波动、各带段的张力波动和带-轮间滑移因子的计算方法.多楔带传动系统的静态和动态特性的计算值与实测值吻合较好,验证了多楔带传动系统的建模方法、静态和动态特性的计算方法是正确的.计算结果表明,不考虑各轮包角处带的蠕变时,各带段的动态张力幅值和各个轮的滑移因子要比考虑带的蠕变时大.
Huang, Yu-Hsuan [Department of Applied Chemistry and Institute of Molecular Science, National Chiao Tung University, 1001, Ta-Hsueh Road, Hsinchu 30010, Taiwan (China); Li, Jun, E-mail: jli15@cqu.edu.cn, E-mail: yplee@mail.nctu.edu.tw [School of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044 (China); Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131 (United States); Guo, Hua [Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131 (United States); Lee, Yuan-Pern, E-mail: jli15@cqu.edu.cn, E-mail: yplee@mail.nctu.edu.tw [Department of Applied Chemistry and Institute of Molecular Science, National Chiao Tung University, 1001, Ta-Hsueh Road, Hsinchu 30010, Taiwan (China); Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei 10617, Taiwan (China)
2015-06-07
The simplest Criegee intermediate CH{sub 2}OO is important in atmospheric chemistry. It has been detected in the reaction of CH{sub 2}I + O{sub 2} with various spectral methods, including infrared spectroscopy; infrared absorption of CH{sub 2}OO was recorded at resolution 1.0 cm{sup −1} in our laboratory. We have improved our system and recorded the infrared spectrum of CH{sub 2}OO at resolution 0.25 cm{sup −1} with rotational structures partially resolved. Observed vibrational wavenumbers and relative intensities are improved from those of the previous report and agree well with those predicted with quantum-mechanical calculations using the MULTIMODE method on an accurate potential energy surface. Observed rotational structures also agree with the simulated spectra according to theoretical predictions. In addition to derivation of critical vibrational and rotational parameters of the vibrationally excited states to confirm the assignments, the spectrum with improved resolution provides new assignments for bands 2ν{sub 9} at 1234.2 cm{sup −1} and ν{sub 5} at 1213.3 cm{sup −1}; some hot bands and combination bands are also tentatively assigned.
Vibrational spectroscopy of resveratrol
Billes, Ferenc; Mohammed-Ziegler, Ildikó; Mikosch, Hans; Tyihák, Ernő
2007-11-01
In this article the authors deal with the experimental and theoretical interpretation of the vibrational spectra of trans-resveratrol (3,5,4'-trihydroxy- trans-stilbene) of diverse beneficial biological activity. Infrared and Raman spectra of the compound were recorded; density functional calculations were carried out resulting in the optimized geometry and several properties of the molecule. Based on the calculated force constants, a normal coordinate analysis yielded the character of the vibrational modes and the assignment of the measured spectral bands.
Kaliski, S
2013-01-01
This book gives a comprehensive overview of wave phenomena in different media with interacting mechanical, electromagnetic and other fields. Equations describing wave propagation in linear and non-linear elastic media are followed by equations of rheological models, models with internal rotational degrees of freedom and non-local interactions. Equations for coupled fields: thermal, elastic, electromagnetic, piezoelectric, and magneto-spin with adequate boundary conditions are also included. Together with its companion volume Vibrations and Waves. Part A: Vibrations this work provides a wealth
Zakharenko, O.; Motiyenko, R. A.; Aviles Moreno, J.-R.; Huet, T. R., E-mail: Therese.Huet@univ-lille1.fr [Laboratoire de Physique des Lasers, Atomes et Molécules, UMR8523 CNRS – Université Lille 1, Bâtiment P5, F- 59655 Villeneuve d’Ascq Cedex (France); Jabri, A. [Laboratoire Inter-universitaire des Systèmes Atmosphériques, CNRS - Universités Paris Est Créteil et Paris Diderot, 61 Avenue du Général de Gaulle, 94010 Créteil Cedex (France); Institute for Physical Chemistry, RWTH Aachen University, Aachen (Germany); Kleiner, I. [Laboratoire Inter-universitaire des Systèmes Atmosphériques, CNRS - Universités Paris Est Créteil et Paris Diderot, 61 Avenue du Général de Gaulle, 94010 Créteil Cedex (France)
2016-01-14
Methacrolein is a major oxidation product of isoprene emitted in the troposphere. New spectroscopy information is provided with the aim to allow unambiguous identification of this complex molecule, characterized by a large amplitude motion associated with the methyl top. State-of-the-art millimeter-wave spectroscopy experiments coupled to quantum chemical calculations have been performed. For the most stable s-trans conformer of atmospheric interest, the torsional and rotational structures have been characterized for the ground state, the first excited methyl torsional state (ν{sub 27}), and the first excited skeletal torsional state (ν{sub 26}). The inverse sequence of A and E tunneling sub-states as well as anomalous A-E splittings observed for the rotational lines of v{sub 26} = 1 state clearly indicates a coupling between methyl torsion and skeletal torsion. A comprehensive set of molecular parameters has been obtained. The far infrared spectrum of Durig et al. [Spectrochim. Acta, Part A 42, 89–103 (1986)] was reproduced, and a Fermi interaction between ν{sub 25} and 2ν{sub 27} was evidenced.
Laboratory spectroscopic study and astronomical detection of vibrationally excited n-propyl cyanide
Müller, Holger S. P.; Walters, Adam; Wehres, Nadine; Belloche, Arnaud; Wilkins, Olivia H.; Liu, Delong; Vicente, Rémi; Garrod, Robin T.; Menten, Karl M.; Lewen, Frank; Schlemmer, Stephan
2016-11-01
Context. We performed a spectral line survey called Exploring Molecular Complexity with ALMA (EMoCA) toward Sagittarius B2(N) between 84.1 and 114.4 GHz with the Atacama Large Millimeter/submillimeter Array (ALMA) in its Cycles 0 and 1. We determined line intensities of n-propyl cyanide in the ground vibrational states of its gauche and anti conformers toward the hot molecular core Sagittarius B2(N2) which suggest that we should also be able to detect transitions pertaining to excited vibrational states. Aims: We wanted to determine spectroscopic parameters of low-lying vibrational states of both conformers of n-propyl cyanide to search for them in our ALMA data. Methods: We recorded laboratory rotational spectra of n-propyl cyanide in two spectral windows between 36 and 127 GHz. We searched for emission lines produced by these states in the ALMA spectrum of Sagittarius B2(N2). We modeled their emission and the emission of the ground vibrational states assuming local thermodynamic equilibrium (LTE). Results: We have made extensive assignments of a- and b-type transitions of the four lowest vibrational states of the gauche conformer which reach J and Ka quantum numbers of 65 and 20, respectively. We assigned mostly a-type transitions for the anti conformer with J and Ka quantum numbers up to 48 and 24, respectively. Rotational and Fermi perturbations between two anti states allowed us to determine their energy difference. The resulting spectroscopic parameters enabled us to identify transitions of all four vibrational states of each conformer in our ALMA data. The emission features of all states, including the ground vibrational state, are well-reproduced with the same LTE modeling parameters, which gives us confidence in the reliability of the identifications, even for the states with only one clearly detected line. Conclusions: Emission features pertaining to the highest excited vibrational states of n-propyl cyanide reported in this work have been identified just
Coherent Ro-vibrational Revivals in a Thermal Molecular Ensemble
Bitter, Martin; Milner, Valery
2012-01-01
We report an experimental and theoretical study of the evolution of vibrational coherence in a thermal ensemble of nitrogen molecules. Rotational dephasing and rephasing of the vibrational coherence is detected by coherent anti-Stokes Raman scattering. The existence of ro-vibrational coupling and the discrete energy spectrum of the rotational bath lead to a whole new class of full and fractional ro-vibrational revivals. Following the rich ro-vibrational dynamics on a nanosecond time scale with sub-picosecond time resolution enables us to determine the second-order ro-vibrational constant $gamma_e$ and assess new possibilities of controlling decoherence.
Improving active eigenvector assignment through passive modifications
Belotti, R.; Richiedei, D.
2016-09-01
Specifications on the dynamic behavior of feedback-controlled vibrating systems are often expressed in terms of its eigenstructure, i.e. eigenvalues and eigenvectors. The notion of controllability establishes the possibility to assign eigenvalues through state feedback, but it is not adequate to assure the assignment of arbitrary eigenvectors. Indeed, assignable eigenvectors are just those belonging to the allowable vector subspace, which depends on the physical properties of the vibrating system (mass, damping and stiffness matrices) and of the actuators. To overcome this limitation, this paper proposes a hybrid approach that exploits passive modification of the system physical parameters to modify the allowable subspace in such a way that it spans (or closely approximates) the desired eigenvectors. Then, once that the system modifications have been computed, standard techniques for control synthesis can be employed to compute the gains assigning the desired poles and the eigenvectors. The modification of the allowable subspace is cast in this work as a rank minimization problem, which can be efficiently tackled through semi-definite programming. The proposed method is numerically validated on a lumped parameter system, by proving that the assignment of eigenvectors by hybrid control is significantly enhanced compared with sole active control.
Sztraka, Lajos; Horneman, Veli-Matti
2009-06-01
The far infrared and infrared spectra of formamide (HCONH 2) have been recorded at high resolution (0.00125 cm -1) in the region of 90-1060 cm -1. Over 20,000 transitions from the out-of-plane NH 2 wagging motion ( n12 = 1 ← 0 fundamental, n12 = 2 ← 0 overtone, n12 = 2 ← 1 difference bands), torsion ( n11 = 1 ← 0 bands), and out-of-phase NCO/NH 2 bend ( n9 = 1 ← 0 bands) have been assigned. Molecular parameters have been obtained for the ground state and the unperturbed n12 = 1 state. The least-squares fit calculations were completed with the microwave data available in the literature. The complicated resonance system between the n12 = 2, n11 = 1, and n9 = 1 states has been investigated carefully. Thus, we have been able to verify almost all resonances (avoided crossing) existing in the region J, K investigated. In the coupled Hamiltonian used for the fit, all Watson's reduced parameters, including the octic ones and 16 Coriolis coupling parameters were taken into account. The rms deviation obtained from the fit was 0.000247 cm -1.
Martínez Medina, Juan J.; Torres, Carola A.; Alegre, Walter S.; Franca, Carlos A.; López Tévez, Libertad L.; Ferrer, Evelina G.; Okulik, Nora B.; Williams, Patricia A. M.
2015-11-01
Calculations based on density functional methods were carried out for the [Zn(phen)2(cnge)(H2O)](NO3)2·H2O complex taking into account the presence of two different conformers for the cyanoguanidine ligand. The calculated geometrical parameters and the vibrational IR and Raman spectra were in agreement with the experimental data. On the other hand, the activities of the complex, the ligands and the metal against fungal strains have been measured. The complexation increased the antifungal activity of the metal and the ligand cyanoguanidine, and slightly decreased the antifungal activity of the ligand 1,10-phenanthroline against Candida albicans, C. albicans ATCC 10231 and Candida krusei (not against the others strains of Candida). The ligand 1,10-phenanthroline and the zinc complex showed in some cases higher activity than the common antifungal drug fluconazole. The complexation also increased the post-antifungal effect in the tested strains, except for Candida parapsilosis, even with a better efficiency than those of some conventional antifungal agents. Antifungal studies were coupled with safety evaluations using the Artemia salina and the Ames tests. The zinc complex behaved as a non-mutagenic and non-toxic compound at the tested concentrations. Moreover, the zinc complex could be safer than the ligand when used as an antifungal agent. Therefore, the interaction of zinc(II) with N-containing ligands may provide a promising strategy for the development of novel and more secure drugs with antifungal activity.
Li, Song; Zheng, Rui; Chen, Shan-Jun; Chen, Yan; Chen, Peng
2017-03-01
The intermolecular potential energy surfaces (PESs) of the ground electronic state for the Rg-BrCl (Rg = He, Ne, Ar, Kr, Xe) van der Waals complexes have been constructed by using the coupled-cluster method in combination with the augmented quadruple-zeta correlation-consistent basis sets supplemented with an additional set of bond functions. The features of the anisotropic PESs for these complexes are remarkably similar, which are characterized by three minima and two saddle points between them. The global minimum corresponds to a collinear Rg-Br-Cl configuration. Two local minima, correlate with an anti-linear Rg-Cl-Br geometry and a nearly T-shaped structure, can also be located on each PES. The quantum bound state calculations enable us to investigate intermolecular vibrational states and rotational energy levels of the complexes. The transition frequencies are predicted and are fitted to obtain their corresponding spectroscopic constants. In general, the periodic trends are observed for this complex family. Comparisons with available experimental data for the collinear isomer of Ar-BrCl demonstrate reliability of our theoretical predictions, and our results for the other two isomers of Ar-BrCl as well as for other members of the complex family are also anticipated to be trustable. Except for the collinear isomer of Ar-BrCl, the data presented in this paper would be beneficial to improve our knowledge for these experimentally unknown species.
Li, Song; Zheng, Rui; Chen, Shan-Jun; Chen, Yan; Chen, Peng
2017-03-05
The intermolecular potential energy surfaces (PESs) of the ground electronic state for the Rg-BrCl (Rg=He, Ne, Ar, Kr, Xe) van der Waals complexes have been constructed by using the coupled-cluster method in combination with the augmented quadruple-zeta correlation-consistent basis sets supplemented with an additional set of bond functions. The features of the anisotropic PESs for these complexes are remarkably similar, which are characterized by three minima and two saddle points between them. The global minimum corresponds to a collinear Rg-Br-Cl configuration. Two local minima, correlate with an anti-linear Rg-Cl-Br geometry and a nearly T-shaped structure, can also be located on each PES. The quantum bound state calculations enable us to investigate intermolecular vibrational states and rotational energy levels of the complexes. The transition frequencies are predicted and are fitted to obtain their corresponding spectroscopic constants. In general, the periodic trends are observed for this complex family. Comparisons with available experimental data for the collinear isomer of Ar-BrCl demonstrate reliability of our theoretical predictions, and our results for the other two isomers of Ar-BrCl as well as for other members of the complex family are also anticipated to be trustable. Except for the collinear isomer of Ar-BrCl, the data presented in this paper would be beneficial to improve our knowledge for these experimentally unknown species.
Runze Zhang
2016-01-01
Full Text Available This paper presents a free vibration analysis of three-dimensional coupled beams with arbitrary coupling angle using an improved Fourier method. The displacement and rotation of the coupled beams are represented by the improved Fourier series which consisted of Fourier cosine series and closed-form auxiliary functions. The coupling and boundary conditions are accomplished by setting coupling and boundary springs and assigning corresponding stiffness values to the springs. Modal parameters are determined through the application of Rayleigh-Ritz procedure to the system energy formulation. The accuracy and convergence of the present method are demonstrated by finite element method (FEM result. Investigation on vibration of the propulsion shafting structure shows the extensive applicability of present method. The studies on the vibration suppression devices are also reported.
Huang, Dao-Ling; Liu, Hong-Tao; Dau, Phuong Diem; Wang, Lai-Sheng
2014-06-01
High-resolution vibrational spectroscopy of transient species is important for determining their molecular structures and understanding their chemical reactivity. However, the low abundance and high reactivity of molecular radicals pose major challenges to conventional absorption spectroscopic methods. The observation of dipole-bound states (DBS) in anions extend autodetachment spectroscopy to molecular anions whose corresponding neutral radicals possess a large enough dipole moment (>2.5 D).1,2 However, due to the difficulty of assigning the congested spectra at room temperature, there have been only a limited number of autodetachment spectra via DBS reported. Recently, we have built an improved version of a cold trap3 coupled with high-resolution photoelectron imaging.4 The first observation of mode-specific auotodetachment of DBS of cold phenoxide have shown that not only vibrational hot bands were completely suppressed, but also rotational profile was observed.5 The vibrational frequencies of the DBS were found to be the same as those of the neutral radical, suggesting that vibrational structures of dipolar radicals can be probed via DBS.5 More significantly, the DBS resonances allowed a number of vibrational modes with very weak Frank-Condon factors to be "lightened" up via vibrational autodetachment.5 Recently, our first high-resolution vibrational spectroscopy of the dehydrogenated uracil radical, with partial rotational resolution, via autodetachment from DBS of cold deprotonated uracil anions have been reported.6 Rich vibrational information is obtained for this important radical species. The resolved rotational profiles also allow us to characterize the rotational temperature of the trapped anions for the first time.6 1 K. R. Lykke, D. M. Neumark, T. Andersen, V. J. Trapa, and W. C. Lineberger, J. Chem. Phys. 87, 6842 (1987). 2 D. M. Wetzel, and J. I. Brauman, J. Chem. Phys. 90, 68 (1989). 3 P. D. Dau, H. T. Liu, D. L. Huang, and L. S. Wang, J. Chem. Phys
Hindered internal rotation in some singly methylated trans-stilbenes
Spangler, L.H.; Bosma, W.B.; van Zee, R.D.; Zwier, T.S.
1988-06-01
The fluorescence excitation and several dispersed fluorescence spectra for supersonically cooled p-methyl-trans-stilbene and the two m-methyl-trans-stilbenes are presented. Despite significant spectral congestion present in these molecules which contain low frequency modes and internal rotation structure, nearly complete assignments of the excitation spectra are given. One notable transition is assigned as a combination of a nontotally symmetric vibration and a nontotally symmetric level of the methyl rotor. All three species have a ground state barrier to internal rotation of approx.28 cm/sup -1/. Excited state barriers and conformational changes observed on excitation are 150 cm/sup -1/ and 35/sup 0/ for p-Me, and 80 cm/sup -1/ and 60/sup 0/, and 186 cm/sup -1/ and 30/sup 0/ for the two m-Me compounds. The p-Me compound shows a threefold barrier to internal rotation rather than a sixfold one, indicating that the two meta positions are inequivalent. The large differences in barrier height and conformational change on excitation between the two meta isomers, whose origins are separated by 207 cm/sup -1/, confirm this inequivalence.
Vibration Powered Radiation of Quaking Magnetar
Bastrukov, S; Xu, R X; Molodtsova, I
2011-01-01
In juxtaposition with the standard model of rotation powered pulsar, the model of vibration powered magnetar undergoing quake-induced torsional Alfven vibrations in its own ultra strong magnetic field experiencing decay is considered. The presented line of argument shows that gradual decrease of frequencies (lengthening of periods) of long-periodic pulsed radiation detected from set of X-ray sources can be attributed to magnetic-field-induced energy conversion from seismic vibrations to magneto-dipole radiation of quaking magnetar.
Ford, T. A.
1979-01-01
In one option for this project, the rotation-vibration infrared spectra of a number of gaseous diatomic molecules were recorded, from which the fundamental vibrational wavenumber, the force constant, the rotation-vibration interaction constant, the equilibrium rotational constant, and the equilibrium internuclear distance were determined.…
Soft initial-rotation and HΦ robust constant rotational speed control for rotational MEMS gyro
Ma Gaoyin; Chen Wenyuan; Cui Feng; Zhang Weiping; Wang Liqi
2009-01-01
A novel soft initial-rotation control system and an Hoo robust constant rotational speed controller (RCRSC) for a rotational MEMS (micro-electro-mechanical system) gyro are presented. The soft initial-rotation control system can prevent the possible tumbling down of the suspended rotor and ensure a smooth and fast initial-rotation process. After the initial-rotation process, in order to maintain the rotational speed accurately constant, the RCRSC is acquired through the mixed sensitivity design approach. Simulation results show that the actuation voltage disturbances from the internal carrier waves in the gyro is reduced by more than 15.3 dB, and the speed fluctuations due to typical external vibrations ranging from 10 Hz to 200 Hz can also be restricted to 10-3 rad/s order.
Floppy Molecules with Internal Rotation and Inversion
Kreglewski, Marek
2016-06-01
There are different ways to analyze rovibrational structure of molecules having several large amplitude motions of different type, like internal rotation and inversion or ring-puckering. In my research group we have developed and used methods starting from potential surfaces for large amplitude motions but also applied purely effective Hamiltonians, where tunneling splittings were key parameters. Whatever is the method the following problems must be solved when addressing a rovibrational problem with large amplitude vibrations: 1) a definition of the permutation-inversion molecular symmetry group, 2) a choice of the internal coordinates and their transformation in the symmetry group, 3) derivation of the Hamiltonian in chosen coordinates, 4) calculation of the Hamiltonian matrix elements in a symmetrized basis set. These points will be discussed. The advantage of methods which start from the geometry and potential surface for large amplitude vibrations give much clearer picture of internal dynamics of molecules but generally the fit to experimental data is much poorer. The fitting procedure is strongly non-linear and the iteration procedure much longer. The effective Hamiltonians the fit is generally much better since almost all optimized parameters are linear but the parameters have no clear physical meaning. This method is very useful in the assignment of experimental spectra. Results of the application of both method to methylamine and hydrazine will be presented.
Rotational structure in molecular infrared spectra
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 ma
Post, Robert E.; Johnson, Jack E.
1982-01-01
Presents two assignments that show (1) how George Orwell's "Politics and the English Language" can be applied to business writing and (2) how structured student-teacher conferences can generate enthusiasm for oral expression in a business communication course. (AEA)
Historical WBAN ID Assignments
National Oceanic and Atmospheric Administration, Department of Commerce — 4"x6" index cards represent the first written assignments of Weather Bureau Army Navy (WBAN) station identifier numbers by the National Climatic Data Center....
Dual-Actuator Active Vibration-Control System
Kascak, Albert F.; Kiraly, Louis J.; Montague, Gerald T.; Palazzolo, Alan B.; Manchala, Daniel
1994-01-01
Dual-actuator active vibration-control (DAAVC) system is developmental system of type described in "Active Vibration Dampers for Rotating Machinery" (LEW-15427). System features sensors and actuators positioned and oriented at bearings to measure and counteract vibrations of shaft along either of two axes perpendicular to axis of rotation. Effective in damping vibrations of helicopter-engine test stand, making it safer to operate engine at speeds near and above first resonance of engine/test-stand system. Opens new opportunities for engine designers to draw more power from engine, and concept applicable to other rotating machines.
Personnel shift assignment: Existence conditions and network models
Berg, van den Jeroen P.; Panton, David M.
1994-01-01
The personnel scheduling problem is known to be a five-stage process in which the final stage involves the assignment of shifts to the days worked in the schedule. This paper discusses the existence conditions for both continuous and forward rotating shift assignments and heuristic network algorithm
Nicolas, Maxime
2016-01-01
Engineering school; This course is designed for students of Polytech Marseille, engineering school. It covers first the physics of vibration of the harmonic oscillator with damping and forcing, coupled oscillators. After a presentation of the wave equation, the vibration of strings, beams and membranes are studied.
Suzuki, Atsuyuki; Kihara, Masaki; Katsumata, Yasuhiro; Ishii, Keisuke; Tsujino, Jiromaru
2005-06-01
The vibration and load characteristics of ultrasonic motors having (a) a torsional vibration cylinder with three bolt-clamped Langevin piezoelectric ceramic (PZT) longitudinal vibration transducers (BLTs) installed in the tangential direction and (b) a longitudinal vibration disk with three BLT transducers installed around a circular disk were studied. The center rod vibrates longitudinally and affects the load characteristics of the ultrasonic motor. Vibration distributions along a center rod were measured using a laser Doppler vibrometer. Revolution, electric input power, mechanical output power and efficiency were measured under various rotating torques. Maximum torque, revolution and efficiency of the ultrasonic motor with (a) a torsional vibration cylinder (a) were 0.75 Nm, 205 rpm and 1.68%, respectively, and (b) 0.32 Nm, 84 rpm and 1.68%, respectively, with a circular longitudinal vibration disk.
Nicoletti, Rodrigo; Santos, Ilmar
2002-01-01
The use of fluid power to reduce and control rotor vibration in rotating machines is investigated. An active hybrid bearing is studied, whose main objective is to reduce wear and vibration between rotating and stationary machinery parts. By injecting pressurised oil into the oil film, through...... with experiment, and simulations show the feasibility of controlling shaft vibration through this active device....
42 CFR 433.146 - Rights assigned; assignment method.
2010-10-01
... 42 Public Health 4 2010-10-01 2010-10-01 false Rights assigned; assignment method. 433.146 Section 433.146 Public Health CENTERS FOR MEDICARE & MEDICAID SERVICES, DEPARTMENT OF HEALTH AND HUMAN... Assignment of Rights to Benefits § 433.146 Rights assigned; assignment method. (a) Except as specified...
Diabatic Versus Adiabatic Calculation of Torsion-Vibration Interactions
Hougen, Jon T.
2013-06-01
The introductory part of this talk will deal briefly with two historical topics: (i) use of the words adiabatic, nonadiabatic, and diabatic in thermodynamics and quantum mechanics, and (ii) application of diabatic and adiabatic ideas to vibrational energy level calculations for a pair of diatomic-molecule potential energy curves exhibiting an avoided crossing. The main part of the talk will be devoted to recent work with Li-Hong Xu and Ron Lees on how ab initio projected frequency calculations for small-amplitude vibrations along the large-amplitude internal rotation path in methanol can best be used to help guide experimental assignments and fits in the IR vibrational spectrum. The three CH stretching vibrations for CH_{3}OH can conveniently be represented as coefficients multiplying three different types of basis vibrations, i.e., as coefficients of: (i) the local mode C-H_i bond displacements δr_{i} for hydrogens H_{1}, H_{2} and H_{3} of the methyl top, (ii) symmetrized linear combinations of the three δr_{i} of species A_{1} oplus E in the permutation-inversion group G_{6} = C_{3v} appropriate for methanol, or (iii) symmetrized linear combinations of the three δr_{i} of species 2A_{1} oplus A_{2} in the permutation-inversion group G_{6}. In this talk, we will focus on diabatic and adiabatic computations for the A_{1} oplus E basis vibrations of case (ii) above. We will briefly explain how Jahn-Teller-like and Renner-Teller-like torsion-vibration interaction terms occurring in the potential energy expression in the diabatic calculation become torsion-vibration Coriolis interaction terms occurring in the kinetic energy expression of the adiabatic calculations, and also show how, for algebraically solvable parameter choices, the same energy levels are obtained from either calculation. A final conclusion as to which approach is computationally superior for the numerical data given in a quantum chemistry output file has not yet been arrived at.
2016-01-01
Full Text Available The article is devoted to the airline scheduling process and methods of its modeling. This article describes the main stages of airline scheduling process (scheduling, fleet assignment, revenue management, operations, their features and interactions. The main part of scheduling process is fleet assignment. The optimal solution of the fleet assignment problem enables airlines to increase their incomes up to 3 % due to quality improving of connections and execution of the planned number of flights operated by less number of aircraft than usual or planned earlier. Fleet assignment of scheduling process is examined and Conventional Leg-Based Fleet Assignment Model is analyzed. Finally strong and weak aspects of the model (SWOT are released and applied. The article gives a critical analysis of FAM model, with the purpose of identi- fying possible options and constraints of its use (for example, in cases of short-term and long-term planning, changing the schedule or replacing the aircraft, as well as possible ways to improve the model.
Laynebaril1
2017-01-01
NR 512 All Assignments Click Link Below To Buy: http://hwcampus.com/shop/nr-512-assignments/ Or Visit www.hwcampus.com NR512 Week 4 Scavenger Hunt Latest 2017 W4_NR512 Second Life (SL) Scavenger Hunt Work Sheet Student Name: Dorinda Ezell Avatar Name: Dvezellnr512 INSTRUCTIONS Instructions: 1. As you complete the Scavenger Hunt, please write your answers to the questions on this worksheet. 2. Save it as a MS Word document in the following format: ...
Random Cell Identifiers Assignment
Robert Bestak
2012-01-01
Full Text Available Despite integration of advanced functions that enable Femto Access Points (FAPs to be deployed in a plug-and-play manner, the femtocell concept still cause several opened issues to be resolved. One of them represents an assignment of Physical Cell Identifiers (PCIs to FAPs. This paper analyses a random based assignment algorithm in LTE systems operating in diverse femtocell scenarios. The performance of the algorithm is evaluated by comparing the number of confusions for various femtocell densities, PCI ranges and knowledge of vicinity. Simulation results show that better knowledge of vicinity can significantly reduce the number of confusions events.
Vibrational dynamics of crystalline L-alanine
Bordallo, H.N.; Eckert, J. [Los Alamos National Lab., NM (United States); Barthes, M. [Univ. Montpellier II (France)
1997-11-01
The authors report a new, complete vibrational analysis of L-alanine and L-alanine-d{sub 4} which utilizes IINS intensities in addition to frequency information. The use of both isotopomers resulted in a self-consistent force field for and assignment of the molecular vibrations in L-alanine. Some details of the calculation as well as a comparison of calculated and observed IINS spectra are presented. The study clarifies a number of important issues on the vibrational dynamics of this molecule and presents a self-consistent force field for the molecular vibrations in crystalline L-alanine.
Rotational and vibrational spectra of quantum rings
Koskinen, M.; Manninen, M.; Mottelson, B.; Reimann, S. M.
2000-01-01
One can confine the two-dimensional electron gas in semiconductor heterostructures electrostatically or by etching techniques such that a small electron island is formed. These man-made ``artificial atoms'' provide the experimental realization of a text-book example of many-particle physics: a finite number of quantum particles in a trap. Much effort was spent on making such "quantum dots" smaller and going from the mesoscopic to the quantum regime. Far-reaching analogies to the physics of at...
Dominguez-Martinez, S.
2009-01-01
An important task of a manager is to motivate her subordinates. One way in which a manager can give incentives to junior employees is through the assignment of tasks. How a manager allocates tasks in an organization, provides information to the junior employees about his ability. Without coaching fr
Panesar, Lucy
2007-01-01
Good Vibrations was a market research exercise conducted by Felicity (my alter-ego) and assistants to help develop marketing and packaging for an electro-therapeutic device (vibrator) used to treat hysteria and other female stress related disorders. It was a live art work commissioned by The Live Art Development Agency for East End Collaborations on 6th May 2007 and the South London Gallery for Bonkersfest on 2nd June 2007.
Gupta, Amita; Singh, Ranvir; Ahmad, Amir; Kumar, Mahesh
2003-10-01
Today, vibration sensors with low and medium sensitivities are in great demand. Their applications include robotics, navigation, machine vibration monitoring, isolation of precision equipment & activation of safety systems e.g. airbags in automobiles. Vibration sensors have been developed at SSPL, using silicon micromachining to sense vibrations in a system in the 30 - 200 Hz frequency band. The sensing element in the silicon vibration sensor is a seismic mass suspended by thin silicon hinges mounted on a metallized glass plate forming a parallel plate capacitor. The movement of the seismic mass along the vertical axis is monitored to sense vibrations. This is obtained by measuring the change in capacitance. The movable plate of the parallel plate capacitor is formed by a block connected to a surrounding frame by four cantilever beams located on sides or corners of the seismic mass. This element is fabricated by silicon micromachining. Several sensors in the chip sizes 1.6 cm x 1.6 cm, 1 cm x 1 cm and 0.7 cm x 0.7 cm have been fabricated. Work done on these sensors, techniques used in processing and silicon to glass bonding are presented in the paper. Performance evaluation of these sensors is also discussed.
Comprehensive analysis of the FASSST rotational spectrum of S(CN) 2
Kisiel, Zbigniew; Dorosh, Orest; Winnewisser, Manfred; Behnke, Markus; Medvedev, Ivan R.; De Lucia, Frank C.
2007-11-01
Results are reported of a comprehensive investigation of an almost continuous rotational spectrum of S(CN) 2 recorded over the frequency region 110-374 GHz by means of the FASSST spectroscopic technique. The spectrum was analysed in detail and over 22 000 transitions were assigned in total. Precise, octic order spectroscopic constants in the asymmetric rotor Hamiltonian have been determined for the ground state and 12 different vibrationally excited states of the parent isotopologue, including first excited states of five different normal modes. Three states near 370 cm -1 and four states near 490 cm -1 above the ground state were found to be mutually interacting and were successfully analysed in terms of a triad and a tetrad of coupled states, respectively. Rotational transitions in the 34S, 13C, and 15N isotopologues of S(CN) 2 have also been assigned and fitted, and newly determined rotational constants were used to derive the rm(1) geometry of the molecule. The complex multistate analysis of the spectrum was carried out with the newly developed AABS software package for Assignment and Analysis of Broadband Spectra.
An ASAP treatment of vibrationally excited S2O: The ν3 mode and the ν3 + ν2 - ν2 hot band
Thorwirth, S.; Martin-Drumel, M. A.; Endres, C. P.; Salomon, T.; Zingsheim, O.; van Wijngaarden, J.; Pirali, O.; Gruet, S.; Lewen, F.; Schlemmer, S.; McCarthy, M. C.
2016-01-01
The fundamental S-S stretching mode ν3 of disulfur monoxide, S2O, located at 679 cm-1, has been investigated using Fourier-transform far-infrared spectroscopy at the SOLEIL synchrotron facility. A spectroscopic analysis has been performed using an Automated Spectral Assignment Procedure (ASAP) which permits accurate determination of more than 2000 energy levels from ν3. In addition, the ν3 + ν2 - ν2 hot band was observed for the first time and some 500 corresponding energy levels were assigned. The high-resolution synchrotron study was complemented with pure rotational spectra of S2O in the (v1, v2, v3) = (0, 0, 1) vibrational state observed in the frequency range from 250 to 280 GHz using a long-path absorption cell. From these combined measurements, extensive molecular parameter sets have been determined and precise band centers have been derived for both vibrational bands.
Silva, M.; Jongma, R.; Field, R. W.; Wodtke, A. M.
2001-01-01
We review stimulated emission pumping as used to study molecular dynamics. The review presents unimolecular as well as scattering studies. Topics include intramolecular vibrational redistribution, unimolecular isomerization and dissociation, van der Waals clusters, rotational energy transfer, vibrat
Zero Assignment in Multivariable System Using Pole Assignment Method
Smagina, Ye.
2002-01-01
In the paper we consider the invariant zero assignment problem in a linear multivariable system with several inputs/outputs by constructing a system output matrix. The problem is reduced to the pole assignment problem by a state feedback (modal control) in a descriptor system or a regular one. It is shown that the zero assignment and pole assignment are mathematically equivalent problems.
Scaffolding students’ assignments
Slot, Marie Falkesgaard
2013-01-01
This article discusses scaffolding in typical student assignments in mother tongue learning materials in upper secondary education in Denmark and the United Kingdom. It has been determined that assignments do not have sufficient scaffolding end features to help pupils understand concepts and build...... objects. The article presents the results of empirical research on tasks given in Danish and British learning materials. This work is based on a further development of my PhD thesis: “Learning materials in the subject of Danish” (Slot 2010). The main focus is how cognitive models (and subsidiary explicit...... learning goals) can help students structure their argumentative and communica-tive learning processes, and how various multimodal representations can give more open-ended learning possibilities for collaboration. The article presents a short introduction of the skills for 21st century learning and defines...
Assignments of autoionization states of O2-asterisk
Wu, C. Y. Robert
1987-01-01
Attention is given to the uncertainties that remain concerning the autoionization states of O2 leading to the a 4Pi(u) and A 2Pi(u) states of O2(+), as well as some of the assignments of the autoionization states and the determinations of effective quantum numbers and quantum defects. The former problems of vibrational assignments are unambiguously established in view of a study of isotopic oxygen molecules. A systematic examination of the known Rydberg series is conducted, and new assignments and interpretations for several autoionization states leading to the various states of O2(+) are suggested.
Li, D.W. [Hitachi, Ltd., Tokyo (Japan); Kaneko, S. [The University of Tokyo, Tokyo (Japan); Hayama, S. [Toyama Prefectural University, Toyama (Japan)
1999-07-25
In this study, the stability of annular leakage-flow-induced vibrations was investigated theoretically and experimentally for a translationally and rotationally coupled two-degree-of-freedom system. The critical flow rate was both theoretically and experimentally obtained as a function of the passage increment ratio and the eccentricity of the passage. A good agreement between the theoretical and experimental results was obtained. It was discovered both theoretically and from the experiments that instability will occur in the case of a divergent passage: the eccentricity of the passage lowers the stability of the systems. (author)
Morrison, Ann; Knudsen, L.; Andersen, Hans Jørgen
2012-01-01
In this paper we describe a field study conducted with a wearable vibration belt where we test to determine the vibration intensity sensitivity ranges on a large diverse group of participants with evenly distributed ages and...... lab studies in that we found a decreased detection rate in busy environments. Here we test with a much larger sample and age range, and contribute with the first vibration sensitivity testing outside the lab in an urban public...
Carbon Nanotube Tape Vibrating Gyroscope
Tucker, Dennis Stephen (Inventor)
2016-01-01
A vibrating gyroscope includes a piezoelectric strip having length and width dimensions. The piezoelectric strip includes a piezoelectric material and carbon nanotubes (CNTs) substantially aligned and polled along the strip's length dimension. A spindle having an axis of rotation is coupled to the piezoelectric strip. The axis of rotation is parallel to the strip's width dimension. A first capacitance sensor is mechanically coupled to the spindle for rotation therewith. The first capacitance sensor is positioned at one of the strip's opposing ends and is spaced apart from one of the strip's opposing faces. A second capacitance sensor is mechanically coupled to the spindle for rotation therewith. The second capacitance sensor is positioned at another of the strip's opposing ends and is spaced apart from another of the strip's opposing faces. A voltage source applies an AC voltage to the piezoelectric strip.
The Dynamic Frequency Assignment Problem
Dupont, Audrey; Linhares, Andréa,; Artigues, Christian; Feillet, Dominique; Michelon, Philippe; Vasquez, Michel
2008-01-01
21 pages; International audience; In this paper, we consider a frequency assignment problem occurring in a military context. The main originality of the problem pertains to its dynamic dimension: new communications requiring frequency assignments need to be established throughout a deployment. The problem decomposes in three phases: assignment of an initial kernel of communications, dynamic assignment of new communication links and reparation when no assignment is possible. Different solution...
Camiña, Ester
2002-01-01
The proposed game is a natural extension of the Shapley and Shubik Assignment Game to the case where each seller owns a set of different objets instead of only one indivisible object. We propose definitions of pairwise stability and group stability that are adapted to our framework. Existence of both pairwise and group stable outcomes is proved. We study the structure of the group stable set and we finally prove that the set of group stable payoffs forms a complete lattice with one optimal gr...
Laboratory spectroscopic study and astronomical detection of vibrationally excited n-propyl cyanide
Müller, Holger S P; Wehres, Nadine; Belloche, Arnaud; Wilkins, Olivia H; Liu, Delong; Vicente, Rémi; Garrod, Robin T; Menten, Karl M; Lewen, Frank; Schlemmer, Stephan
2016-01-01
We performed a spectral line survey called Exploring Molecular Complexity with ALMA (EMoCA) toward Sagittarius~B2(N) between 84.1 and 114.4 GHz with the Atacama Large Millimeter/submillimeter Array (ALMA) in its Cycles 0 and 1. We determined line intensities of n-propyl cyanide in the ground vibrational states of its gauche and anti conformers toward the hot molecular core Sagittarius B2(N2) which suggest that we should also be able to detect transitions pertaining to excited vibrational states. We wanted to determine spectroscopic parameters of low-lying vibrational states of both conformers of n-propyl cyanide to search for them in our ALMA data. We recorded laboratory rotational spectra of n-propyl cyanide in two spectral windows between 36 and 127 GHz. We searched for emission lines produced by these states in the ALMA spectrum of Sagittarius B2(N2). We modeled their emission and the emission of the ground vibrational states assuming local thermodynamic equilibrium (LTE). We have made extensive assignment...
Comprehensive rotational spectroscopy of the newly identified atmospheric ozone depleter CF3CH2Cl
Uriarte, Iciar; Kisiel, Zbigniew; Białkowska-Jaworska, Ewa; Pszczółkowski, Lech; Ecija, Patricia; Basterretxea, Francisco J.; Cocinero, Emilio J.
2017-07-01
The pure rotational spectrum of CF3CH2Cl (1-choro-2,2,2-trifluoroethane, HCFC-133a) was investigated at 8-18 GHz in supersonic expansion with chirped pulse and cavity rotational spectroscopy, and at 94-309 GHz with broadband millimetre wave spectroscopy. Spectroscopic constants for the two principal isotopic species have been considerably updated from global fits over extensive data sets, numbering close to 3000 lines for the ground state of CF3CH235 Cl and 1800 lines for CF3CH237 Cl. Four different 13 C containing isotopologues have been assigned, as well as several new low lying vibrational states. The new measurements have been augmented with anharmonic force field calculations in an evaluation of the semi-experimental equilibrium geometry for CF3CH2Cl.
Umesh P. Agarwal; Rajai Atalla
2010-01-01
Vibrational spectroscopy is an important tool in modern chemistry. In the past two decades, thanks to significant improvements in instrumentation and the development of new interpretive tools, it has become increasingly important for studies of lignin. This chapter presents the three important instrumental methods-Raman spectroscopy, infrared (IR) spectroscopy, and...
2009-01-01
Ed Witten is one of the leading scientists in the field of string theory, the theory that describes elementary particles as vibrating strings. This week he leaves CERN after having spent a few months here on sabbatical. His wish is that the LHC will unveil supersymmetry.
Handheld vibration effects shoulder motion.
Tripp, B L; Eberman, L E; Dwelly, P M
2009-12-01
We explored effects of handheld vibration on glenohumeral motion in competitive overhead-throwing athletes. We used a randomized, blinded pre-test post-test cross-over design. Each arm of each subject experienced 2 conditions (1-control, 1-experimental), each with pre-test and post-test measures; the order of which was randomized. Participants included Division-I baseball and softball players (n=35: age=20+/-2 yr, height=178+/-9 cm, mass=84+/-12 kg, years of sport participation=13+/-4 yrs). During the experimental condition, participants held a vibrating (2.2 mm, 15 Hz, 20 s), 2.55 kg (5.62 lbs) Mini-VibraFlex dumbbell (Orthometric, New York, NY) in neutral glenohumeral rotation. During the control condition, participants held the still dumbbell (0 mm, 0 Hz, 20 s). Participants rested one min after each trial (3). We used a digital protractor to assess range of motion bilaterally, employing a standard technique for measuring maximal internal (IR) and external rotation (ER). Repeated-measures analyses of variance indicated that range of dominant IR increased 6.8% ( P=0.001, ES=0.16) after handheld vibration. Handheld vibration did not affect range of dominant ER ( P>0.05, 1-beta=0.20), non-dominant IR ( P>0.05, 1-beta=0.41), or non-dominant ER ( P>0.05, 1-beta=0.05). Short bouts of handheld vibration increased dominant IR in collegiate baseball and softball athletes. These results suggest that handheld vibration may help maintain glenohumeral IR that is vital to the healthy and competitive throwing shoulder.
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
Mukhopadhyay, Indra
2016-05-01
In this work the far infrared (FIR) absorption spectrum has been measured for the asymmetrically mono deuterated Methanol (CH2DOH) species in the wavenumber range of 15-1200 cm-1 better accuracy and signal/noise ratio than known before. Assignments have been made for b-type transitions in the lowest lying torsional vibrational state trans-(e0) for a wide range of rotational angular momentum. The assignments have been rigorously confirmed by the residual loop defect methods. The rR-branch wavenumbers are analyzed by the usual state dependent expansion parameters and the Q-Branch origins. These origins have been used to calculate the torsional and torsional-rotation interaction contributions. These findings are in good agreement with predicted from the Hamiltonian model described in recent publications. A large number of assignments have also been made in the millimeter wave spectrum recorded earlier and thereby evaluated the asymmetry splitting parameters for 4 different axial rotational angular momentum quantum numbers. The analysis and interpretation of the spectra are reported. New assignments for about 260 transitions are included the text and a catalog of about 1500 transitions belonging to the e0 species is prepared (Appendix 1) and is made available through the open server in "Research Gate" and will be freely available to others.
Rotor Vibration Reduction via Active Hybrid Bearings
Nicoletti, Rodrigo; Santos, Ilmar
2002-01-01
The use of fluid power to reduce and control rotor vibration in rotating machines is investigated. An active hybrid bearing is studied, whose main objective is to reduce wear and vibration between rotating and stationary machinery parts. By injecting pressurised oil into the oil film, through...... orifices machined in the bearing pads, one can alter the machine dynamic characteristics, thus enhancing its operational range. A mathematical model of the rotor-bearing system, as well as of the hydraulic system, is presented. Numerical results of the system frequency response show good agreement...
Job Assignments under Moral Hazard
Koch, Alexander; Nafziger, Julia
Inefficient job assignments are usually explained with incomplete information about employees' abilities or contractual imperfections. We show that inefficient assignments arise even without uncertainty about the employee's ability and with complete contracts. Building on this result we provide a...
Martin-Drumel, M. A.; Endres, C. P.; Zingsheim, O.; Salomon, T.; van Wijngaarden, J.; Pirali, O.; Gruet, S.; Lewen, F.; Schlemmer, S.; McCarthy, M. C.; Thorwirth, S.
2015-09-01
The fundamental vibrational bending mode ν2 of disulfur monoxide, S2O, and the associated hot band 2ν2 -ν2 have been observed at high spectral resolution for the first time at the SOLEIL synchrotron facility using Fourier-transform far-infrared spectroscopy. This transient species has been produced in a radio-frequency discharge by flowing SO2 over elemental sulfur. The spectroscopic analysis has been performed using the newly developed Automated Spectral Assignment Procedure (ASAP) which has enabled the accurate determination of more than 3500 energy levels of the v2 = 1and 2 vibrational states. The procedure provides a fast and convenient way to analyze large data sets in a straightforward manner, if one of the two vibrational states involved in the transition is accurately known from prior work. In addition to the high-resolution synchrotron study, pure rotational spectra of S2O in the v2 = 1 and 2 vibrational states were observed in the frequency range 250-500 GHz by absorption spectroscopy in a long-path absorption cell. From these combined measurements, extensive molecular parameter sets have been determined, including full sets of sextic and two octic centrifugal distortion terms. Highly accurate band centers (to better than 10-5 cm-1) have been derived for both vibrational bands.
Literature survey on anti-vibration gloves
Sampson, E
2003-08-01
Full Text Available in the palm and fingers of the hand. The gloves are made of pigskin leather for good dexterity and have elastic cuffs. The padding helps in controlling blistering on the palm and fingers Bolton thumb insets provide a more natural fit and Kevlar stitching... the use of tools that expose workers to high levels of vibration. ? Procuring tools with lower levels of vibration ? Reducing the actual exposure time of operators ? Investigating the use of anti-vibration handles ? Rotating operators of vibratory...
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…
Fragmentation of two-phonon {gamma}-vibrational strength in deformed nuclei
Wu, C.Y.; Cline, D. [Univ. of Rochester, NY (United States)
1996-12-31
Rotational and vibrational modes of collective motion. are very useful in classifying the low-lying excited states in deformed nuclei. The rotational mode of collective motion is characterized by rotational bands having correlated level energies and strongly-enhanced E2 matrix elements. The lowest intrinsic excitation with I,K{sup {pi}} = 2,2{sup +} in even-even deformed nuclei, typically occurring at {approx}1 MeV, is classified as a one-phonon {gamma}-vibration state. In a pure harmonic vibration limit, the expected two-phonon {gamma}-vibration states with I,K{sup {pi}} = 0,0{sup +} and 4,4{sup +} should have excitation energies at twice that of the I,K{sup {pi}} = 2,2{sup +} excitation, i.e. {approx}2 MeV, which usually is above the pairing gap leading to possible mixing with two-quasiparticle configurations. Therefore, the question of the localization of two-phonon {gamma}-vibration strength has been raised because mixing may lead to fragmentation of the two-phonon strength over a range of excitation energy. For several well-deformed nuclei, an assignment of I,K{sup {pi}}=4,4{sup +} states as being two-phonon vibrational excitations has been suggested based on the excitation energies and the predominant {gamma}-ray decay to the I,K{sup {pi}}=2,2{sup +} state. However, absolute B(E2) values connecting the presumed two- and one-phonon states are the only unambiguous measure of double phonon excitation. Such B(E2) data are available for {sup 156}Gd, {sup 160}Dy, {sup 168}Er, {sup 232}Th, and {sup 186,188,190,192}Os. Except for {sup 160}Dy, the measured B(E2) values range from 2-3 Weisskopf units in {sup 156}Gd to 10-20 Weisskopf units in osmium nuclei; enhancement that is consistent with collective modes of motion.
Vassiliev, Dmitri
2017-04-01
We consider an infinite three-dimensional elastic continuum whose material points experience no displacements, only rotations. This framework is a special case of the Cosserat theory of elasticity. Rotations of material points are described mathematically by attaching to each geometric point an orthonormal basis that gives a field of orthonormal bases called the coframe. As the dynamical variables (unknowns) of our theory, we choose the coframe and a density. We write down the general dynamic variational functional for our rotational theory of elasticity, assuming our material to be physically linear but the kinematic model geometrically nonlinear. Allowing geometric nonlinearity is natural when dealing with rotations because rotations in dimension three are inherently nonlinear (rotations about different axes do not commute) and because there is no reason to exclude from our study large rotations such as full turns. The main result of the talk is an explicit construction of a class of time-dependent solutions that we call plane wave solutions; these are travelling waves of rotations. The existence of such explicit closed-form solutions is a non-trivial fact given that our system of Euler-Lagrange equations is highly nonlinear. We also consider a special case of our rotational theory of elasticity which in the stationary setting (harmonic time dependence and arbitrary dependence on spatial coordinates) turns out to be equivalent to a pair of massless Dirac equations. The talk is based on the paper [1]. [1] C.G.Boehmer, R.J.Downes and D.Vassiliev, Rotational elasticity, Quarterly Journal of Mechanics and Applied Mathematics, 2011, vol. 64, p. 415-439. The paper is a heavily revised version of preprint https://arxiv.org/abs/1008.3833
Rotational spectroscopy with an optical centrifuge
Korobenko, Aleksey; Hepburn, John W; Milner, Valery
2013-01-01
We demonstrate a new spectroscopic method for studying electronic transitions in molecules with extremely broad range of angular momentum. We employ an optical centrifuge to create narrow rotational wave packets in the ground electronic state of $^{16}$O$_2$. Using the technique of resonance-enhanced multi-photon ionization, we record the spectrum of multiple ro-vibrational transitions between $X^3\\Sigma_{g}^{-}$ and $C^3\\Pi_{g}$ electronic manifolds of oxygen. Direct control of rotational excitation, extending to rotational quantum numbers as high as $N\\gtrsim 120$, enables us to interpret the complex structure of rotational spectra of $C^3\\Pi_{g}$ beyond thermally accessible levels.
Interactive Assignments for Online Students
Pam Lowry
2009-04-01
Full Text Available Students can experience first hand through interactive assignments what is involved in teaching an online course. Most students develop a whole new appreciation for the student learning process. Faculty are beginning to realize that online instruction is more than a series of readings posted to a course management system. This paper summarizes the faculty member's instructional strategies involved when creating student interaction assignments. The paper also summarizes the assignments, discussion board, and trends in education from the student's perspective. In summary, it concludes with the faculty's overall perspective concerning these assignments and how the assignments could be more effective for the student.
Unexpected red shift of C-H vibrational band of Methyl benzoate
Maiti, Kiran Sankar; Scheurer, Christoph
2016-01-01
The C-H vibrational bands become more and more important in the structural determination of biological molecules with the development of CARS microscopy and 2DIR spectroscopy. Due to the congested pattern, near degeneracy, and strong anharmonicity of the C-H stretch vibrations, assignment of the C-H vibrational bands are often misleading. Anharmonic vibrational spectra calculation with multidimensional potential energy surface interprets the C-H vibrational spectra more accurately. In this article we have presented the importance of multidimensional potential energy surface in anharmonic vibrational spectra calculation and discuss the unexpected red shift of C-H vibrational band of Methyl benzoate.
Diethelm Johannsmann
2016-12-01
Full Text Available Colloidal spheres attached to a quartz crystal microbalance (QCM produce the so-called “coupled resonances”. They are resonators of their own, characterized by a particle resonance frequency, a resonance bandwidth, and a modal mass. When the frequency of the main resonator comes close to the frequency of the coupled resonance, the bandwidth goes through a maximum. A coupled resonance can be viewed as an absorption line in acoustic shear-wave spectroscopy. The known concepts from spectroscopy apply. This includes the mode assignment problem, selection rules, and the oscillator strength. In this work, the mode assignment problem was addressed with Finite Element calculations. These reveal that a rigid sphere in contact with a QCM displays two modes of vibration, termed “slipping” and “rocking”. In the slipping mode, the sphere rotates about its center; it exerts a tangential force onto the resonator surface at the point of contact. In the rocking mode, the sphere rotates about the point of contact; it exerts a torque onto the substrate. In liquids, both axes of rotation are slightly displaced from their ideal positions. Characteristic for spectroscopy, the two modes do not couple to the mechanical excitation equally well. The degree of coupling is quantified by an oscillator strength. Because the rocking mode mostly exerts a torque (rather than a tangential force, its coupling to the resonator's tangential motion is weak; the oscillator strength consequently is small. Recent experiments on surface-adsorbed colloidal spheres can be explained by the mode of vibration being of the rocking type.
Vibrational spectra of corticosteroid hormones in the terahertz range
Cherkasova, O. P.; Nazarov, M. M.; Sapozhnikov, D. A.; Man'kova, A. A.; Fedulova, E. V.; Volodin, V. A.; Minaeva, V. A.; Minaev, B. F.; Baryshnikov, G. V.
2010-11-01
The terahertz time-domain and Raman spectra of corticosteroid hormones in the region of low-frequency infrared vibrations have been measured. On the ground of quantum chemical calculations of the frequencies and normal modes the assignments of vibrational bands in the THz-spectra are performed.
Papousek, D.; Papouskova, Z.; Hsu, Y. C.; Pracna, P.; Klee, S.; Winnewisser, M.; Demaison, J.
1993-05-01
The Fourier transform spectrum of the vibration-rotational bands ν2 and ν5 of gaseous fluoromethane 13CH3F was measured at an unapodized resolution 0.0041 cm-1. Among the assigned lines, 102 belonged to the Δk = ±2 perturbation-allowed transitions to the doubly degenerate vibrational state v5 = 1. Combination differences were generated for the ground state of 13CH3F from the wavenumbers of the allowed and forbidden vibration-rotational transitions to the v5 = 1 level. They were used in a simultaneous least squares fit with the previously measured microwave, submillimeterwave, and far infrared transition frequencies of the pure rotational transitions in the ground state and with the combination differences generated from the allowed transitions to the v3 = 1 state of 13CH3F (Pracna, Klee, Winnewisser, Papoušek, Yen-Chu Hsu, and Hann-Sen Chen, J. Mol. Spectrosc.156, 217-226 (1992). This made it possible to determine precisely for the first time A0 and D0K for 13CH3F: A0 = (5.1824246 ± 0.0000015) cm-1, D0K = (70.912 ± 0.033) × 10-6 cm-1.
Laboratory detection of the rotational-tunnelling spectrum of the hydroxymethyl radical, CH2OH
Bermudez, C.; Bailleux, S.; Cernicharo, J.
2017-01-01
Context. Of the two structural isomers of CH3O, methoxy is the only radical whose astronomical detection has been reported through the observation of several rotational lines at 2 and 3 mm wavelengths. Although the hydroxymethyl radical, CH2OH, is known to be thermodynamically the most stable (by 3300 cm-1), it has so far eluded rotational spectroscopy presumably because of its high chemical reactivity. Aims: Recent high-resolution ( 10 MHz) sub-Doppler rovibrationally resolved infrared spectra of CH2OH (symmetric CH stretching a-type band) provided accurate ground vibrational state rotational constants, thus reviving the quest for its millimeter-wave spectrum in laboratory and subsequently in space. Methods: The search and assignment of the rotational spectrum of this fundamental species were guided by our quantum chemical calculations and by using rotational constants derived from high-resolution IR data. The hydroxymethyl radical was produced by hydrogen abstraction from methanol by atomic chlorine. Results: Ninety-six b-type rotational transitions between the v = 0 and v = 1 tunnelling sublevels involving 25 fine-structure components of Q branches (with Ka = 1 ← 0) and 4 fine-structure components of R branches (assigned to Ka = 0 ← 1) were measured below 402 GHz. Hyperfine structure alternations due to the two identical methylenic hydrogens were observed and analysed based on the symmetry and parity of the rotational levels. A global fit including infrared and millimeter-wave lines has been conducted using Pickett's reduced axis system Hamiltonian. The recorded transitions (odd ΔKa) did not allow us to evaluate the Coriolis tunnelling interaction term. The comparison of the experimentally determined constants for both tunnelling levels with their computed values secures the long-awaited first detection of the rotational-tunnelling spectrum of this radical. In particular, a tunnelling rate of 139.73 ± 0.10 MHz (4.6609(32) × 10-3 cm-1) was obtained along
Dolmatov, E.; Zaharov, A.; Ilin, S.; Kuznetsov, I.; Nikiforov, A.
2016-11-01
The article covers a choice of main vibration parameter at an assessment of a vibration state of vertical Francis hydroturbines. At present time vibration velocity and vibration displacement are adopted as main parameters of non-rotating parts vibration in the international standard ISO 10816-5:2000 «Mechanical vibration — Evaluation of machine vibration by measurements on non-rotating parts — Part 5: Machine sets in hydraulic power generating and pumping plants» (further ISO 10816-5:2000). The hydraulic turbines refer to the slow-speed machines with rotation speed from 60 to 600 rpm (∼ 1 - 10 Hz). So maximum vibration displacements and dynamic stresses in hydraulic turbines supporting parts are in low-frequency region of vibration spectrum. In this report comparative data of hydro units supporting parts vibration velocity and vibration displacement measurements are presented. Using these data assessment of hydro units vibration state has been done. It is shown that the assessment of a hydro unit vibration state using parameter "vibration displacement" corresponds to the fundamental principles of operational reliability and fatigue strength of hydro units supporting parts. It is noted that when hydro units operate at small and partial loads with high low-frequency unsteady flow (f hydraulic turbines» which was published in 1989. In this document vibration displacement was considered as a main parameter. Evaluation of turbine vibration was performed according to the effecrive value of turbine supporting parts vibration displacement.
Millimeter-wave spectroscopy of syn formyl azide (HC(O)N3) in seven vibrational states
Walters, Nicholas A.; Amberger, Brent K.; Esselman, Brian J.; Woods, R. Claude; McMahon, Robert J.
2017-01-01
Millimeter-wave spectra for formyl azide (HC(O)N3) were obtained from 240 to 360 GHz at ambient temperature. For the ground state of syn formyl azide, over 1500 independent rotational transitions were measured and least-squares fit to a complete S-reduced 8th order centrifugal distortion/rigid rotor Hamiltonian. The decomposition of formyl azide was monitored over a period of several hours, the half-life (t½ = 30 min) was determined, and its decomposition products were investigated. Transitions from five vibrational satellites of syn formyl azide (ν9, ν12, 2ν9, ν9 + ν12, and ν11) were observed, measured, and least-squares fit to complete or nearly complete octic centrifugally-distorted, single-state S-reduced models. A less complete single-state fit of 3ν9 (509.3 cm-1) was obtained from an unperturbed subset of its assignable transitions. This state is apparently coupled to the fundamental ν8 (489.4 cm-1) and the overtone 2ν12 (503.6 cm-1), but the coupling remains unanalyzed. Anharmonic CCSD(T)/ANO1 estimates of the vibrational frequencies of syn formyl azide were in close agreement with previously published experimental and computational values. Experimentally determined vibration-rotation interaction (αi) values were in excellent agreement with coupled-cluster predicted αi values for the fundamentals ν9, ν12, and ν11.
Singh, Gurpreet; Dogra, Sukh Dev; Kaur, Sarvpreet; Tripathi, S K; Prakash, Satya; Rai, Bimal; Saini, G S S
2015-01-01
The vibrational properties of glutathione have been investigated by infrared absorption and Raman spectroscopic techniques, and density functional theory calculations at the B3LYP/6-31+G(d,p) level. Assignments of all the experimentally observed vibrational bands have been done with the help of simulated vibrational spectra and potential energy distribution calculations of glutathione water cluster, which includes the effect of hydrogen bonding. Optimized molecular parameters of energy minimized structure have been compared with the available experimental values. Calculated molecular parameters of glutathione-water cluster match well with the experimental values. Some of the calculated molecular parameters and vibrational frequencies of vapor phase glutathione-water cluster suggest participation of some atoms of glutathione in hydrogen bonding. Experimentally observed UV-Visible absorption spectrum of glutathione has also been reported. Observed band at 203 nm has been assigned to electronic transitions calculated with time dependent density functional theory. Copyright © 2015 Elsevier B.V. All rights reserved.
Explicit pattern matching assignment algorithm
Levedahl, Mark
2002-08-01
Sharing data between two tracking systems frequently involves use of an object map: the transmitting system sends a frame of data with multiple observations, and the receiving system uses an assignment algorithm to correlate the information with its local observation data base. The usual prescription for this problem is an optimal assignment algorithm (such as JVC or auction) using a cost matrix based upon chi-squared distances between the local and remote observation data. The optimal assignment algorithm does not actually perform pattern matching, so this approach is not robust to large registration errors between the two systems when there exist differences in the number of observations held by both systems. Performance of a new assignment algorithm that uses a cost function including terms for both registration errors and track to track random errors is presented: the cost function explicitly includes a bias between the two observation sets and thus provides a maximum likelihood solution to the assignment problem. In practice, this assignment approach provides near perfect assignment accuracy in cases where the bias errors exceed the dimension of the transmitted object map and there exist mismatches in the numbers of observations made by the two systems. This performance extends to many cases where the optimal assignment algorithm methodology produces errors nearly 100% of the time. The paper includes the theoretical foundation of the assignment problem solved and comparison of achieved accuracy with existing optimal assignment approaches.
Dynamic behaviour of a rotating cracked beam
Yashar, Ahmed; Ghandchi-Tehrani, Maryam; Ferguson, Neil
2016-09-01
This paper presents a new approach to investigate and analyse the vibrational behaviour of cracked rotating cantilever beams, which can for example represent helicopter or wind turbine blades. The analytical Hamiltonian method is used in modelling the rotating beam and two numerical methods, the Rayleigh-Ritz and FEM, are used to study the natural frequencies and the mode shapes of the intact rotating beams. Subsequently, a crack is introduced into the FE model and simulations are performed to identify the modal characteristics for an open cracked rotating beam. The effect of various parameters such as non-dimensional rotating speed, hub ratio and slenderness ratio are investigated for both the intact and the cracked rotating beam, and in both directions of chordwise and flapwise motion. The veering phenomena in the natural frequencies as a function of the rotational speed and the buckling speed are considered with respect to the slenderness ratio. In addition, the mode shapes obtained for the flapwise vibration are compared using the modal assurance criterion (MAC). Finally, a new three dimensional design chart is produced, showing the effect of crack location and depth on the natural frequencies of the rotating beam. This chart will be subsequently important in identifying crack defects in rotating blades.
Puzzarini, Cristina [Dipartimento di Chimica " Giacomo Ciamician," Università di Bologna, Via Selmi 2, I-40126 Bologna (Italy); Biczysko, Malgorzata; Bloino, Julien; Barone, Vincenzo, E-mail: cristina.puzzarini@unibo.it [Scuola Normale Superiore, Piazza dei Cavalieri 7, I-56126 Pisa (Italy)
2014-04-20
In an effort to provide an accurate spectroscopic characterization of oxirane, state-of-the-art computational methods and approaches have been employed to determine highly accurate fundamental vibrational frequencies and rotational parameters. Available experimental data were used to assess the reliability of our computations, and an accuracy on average of 10 cm{sup –1} for fundamental transitions as well as overtones and combination bands has been pointed out. Moving to rotational spectroscopy, relative discrepancies of 0.1%, 2%-3%, and 3%-4% were observed for rotational, quartic, and sextic centrifugal-distortion constants, respectively. We are therefore confident that the highly accurate spectroscopic data provided herein can be useful for identification of oxirane in Titan's atmosphere and the assignment of unidentified infrared bands. Since oxirane was already observed in the interstellar medium and some astronomical objects are characterized by very high D/H ratios, we also considered the accurate determination of the spectroscopic parameters for the mono-deuterated species, oxirane-d1. For the latter, an empirical scaling procedure allowed us to improve our computed data and to provide predictions for rotational transitions with a relative accuracy of about 0.02% (i.e., an uncertainty of about 40 MHz for a transition lying at 200 GHz).
Nicoletti, Rodrigo; Santos, Ilmar
2002-01-01
The use of fluid power to reduce and control rotor vibration in rotating machines is investigated. An active hybrid bearing is studied, whose main objective is to reduce wear and vibration between rotating and stationary machinery parts. By injecting pressurised oil into the oil film, through ori...
Xu, Yuntao; Xiong, Bo; Chang, Yih-Chung; Pan, Yi; Lo, Po Kam; Lau, Kai Chung; Ng, C Y
2017-03-29
We report detailed absolute integral cross sections (σ's) for the quantum-rovibrational-state-selected ion-molecule reaction in the center-of-mass collision energy (Ecm) range of 0.05-10.00 eV, where (vvv) = (000), (100), and (020), and . Three product channels, HCO(+) + OH, HOCO(+) + H, and CO(+) + H2O, are identified. The measured σ(HCO(+)) curve [σ(HCO(+)) versus Ecm plot] supports the hypothesis that the formation of the HCO(+) + OH channel follows an exothermic pathway with no potential energy barriers. Although the HOCO(+) + H channel is the most exothermic, the σ(HOCO(+)) is found to be significantly lower than the σ(HCO(+)). The σ(HOCO(+)) curve is bimodal, indicating two distinct mechanisms for the formation of HOCO(+). The σ(HOCO(+)) is strongly inhibited at Ecm 0.4 eV by (100) vibrational excitation. The Ecm onsets of σ(CO(+)) determined for the (000) and (100) vibrational states are in excellent agreement with the known thermochemical thresholds. This observation, along with the comparison of the σ(CO(+)) curves for the (100) and (000) states, shows that kinetic and vibrational energies are equally effective in promoting the CO(+) channel. We have also performed high-level ab initio quantum calculations on the potential energy surface, intermediates, and transition state structures for the titled reaction. The calculations reveal potential barriers of ≈0.5-0.6 eV for the formation of HOCO(+), and thus account for the low σ(HOCO(+)) and its bimodal profile observed. The Ecm enhancement for σ(HOCO(+)) at Ecm ≈ 0.5-5.0 eV can be attributed to the direct collision mechanism, whereas the formation of HOCO(+) at low Ecm < 0.4 eV may involve a complex mechanism, which is mediated by the formation of a loosely sticking complex between HCO(+) and OH. The direct collision and complex mechanisms proposed also allow the rationalization of the vibrational inhibition at low Ecm and the vibrational enhancement at high Ecm observed for the σ(HOCO(+)).
The bicriterion multimodal assignment problem
Pedersen, Christian Roed; Nielsen, Lars Relund; Andersen, Kim Allan
2008-01-01
We consider the bicriterion multimodal assignment problem, which is a new generalization of the classical linear assignment problem. A two-phase solution method using an effective ranking scheme is presented. The algorithm is valid for generating all nondominated criterion points...... or an approximation. Extensive computational results are conducted on a large library of test instances to test the performance of the algorithm and to identify hard test instances. Also, test results of the algorithm applied to the bicriterion assignment problem are provided....
Optimizing Marine Security Guard Assignments
2011-06-01
Bangkok , Thailand East Asia and Pacific 18 4 Fort Lauderdale, Florida Western Hemisphere - South 13 5 Frankfurt, Germany Western Europe and Scandinavia 15...2008). Each 7 stationing plan satisfies a myriad of unit requirements, such as building and land availability. Similarly, each assignment solution...optimize the assignment of enlisted Marines to billets. EAM-GLOBAL seeks to assign the best Marine-billet fit while balancing staffing shortages
Balanced input-output assignment
Gawronski, W.; Hadaegh, F. Y.
1989-01-01
Actuator/sensor locations and balanced representations of linear systems are considered for a given set of controllability and observability grammians. The case of equally controlled and observed states is given special attention. The assignability of grammians is examined, and the conditions for their existence are presented, along with several algorithms for their determination. Although an arbitrary positive semidefinite matrix is not always assignable, the identity grammian is shown to be always assignable. The results are extended to the case of flexible structures.
Active Control of Parametric Vibrations in Coupled Rotor-Blade Systems
Christensen, Rene Hardam; Santos, Ilmar
2003-01-01
In rotor-blade systems basis as well as parametric vibration modes will appear due to the vibration coupling among flexible rotating blades and hub rigid body motion. Parametric vibration will typically occur when the hub operates at a constant angular velocity. Operating at constant velocity...
Rotational Laser Cooling of MgH+ Ions and Rotational Rate Measurements
Hansen, Anders Kragh; Staanum, Peter; Højbjerre, Klaus
A method of laser cooling vibrationally and translationally cold trapped MgH+ ions to the rotational ground state using optical pumping was recently demonstrated in our group [1]. This method relies on the 293 K blackbody radiation to redistribute population among the rotational states, while...... chemists making electronic structure calculations, since the electric dipole moments that can be extracted from the results will provide information not present in pectroscopic data. [1] P. F. Staanum, K. Højbjerre, P. S. Skyt, A. K. Hansen, and M. Drewsen. Rotational laser cooling of vibrationally...... exciting a single rovibrational transition within the X1Σ+ electronic ground state for optical pumping into the rovibrational ground state. To model the expected rotational state distributions after the application of the laser beam, one has to know the various rotational transitions rates in the present...
Application of Power Series on Vibration Analyses
沈永刚
2003-01-01
Power series is extensively used for engineering studies. To raise the synthesis efficiency and computation accuracy of vibration mode synthesis (MS), the choosing of power series as the component mode-function is studied in this paper, and emphasis is laid on its effect upon the system computation accuracy when using the mode synthesis method for a high speed compound rotating elastic system.
Evidence of Ultrafast Charge Transfer Driven by Coherent Lattice Vibrations.
Rury, Aaron S; Sorenson, Shayne A; Dawlaty, Jahan M
2017-01-05
We report evidence that intermolecular vibrations coherently drive charge transfer between the sites of a material on ultrafast time scales. Following a nonresonant stimulated Raman pump pulse that excites the organic material quinhydrone, we observe the initial appearance of oscillations due to intermolecular lattice vibrations and then the delayed appearance of a higher-frequency oscillation that we assign to a totally symmetric intramolecular vibration. We use the coherent dynamics of the transient reflectivity signal to propose that coherence transfer drives excitation of this intramolecular vibration. Furthermore, we conclude that the dynamical frequency shift of the intramolecular vibration reports the formation of a quasi-stable charge-separated state on ultrafast time scales. We calculate model dynamics using the extended Hubbard Hamiltonian to explain coherence transfer due to vibrationally driven charge transfer. These results demonstrate that the coherent excitation of low-frequency vibrations can drive charge transfer in the solid state and control material properties.
Park, G. Barratt, E-mail: barratt@mit.edu, E-mail: barratt.park@gmail.com; Womack, Caroline C.; Jiang, Jun; Field, Robert W., E-mail: rwfield@mit.edu [Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 (United States); Whitehill, Andrew R.; Ono, Shuhei [Department of Earth, Atmospheric, and Planetary Sciences, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 (United States)
2015-04-14
Millimeter-wave detected, millimeter-wave optical double resonance (mmODR) spectroscopy is a powerful tool for the analysis of dense, complicated regions in the optical spectra of small molecules. The availability of cavity-free microwave and millimeter wave spectrometers with frequency-agile generation and detection of radiation (required for chirped-pulse Fourier-transform spectroscopy) opens up new schemes for double resonance experiments. We demonstrate a multiplexed population labeling scheme for rapid acquisition of double resonance spectra, probing multiple rotational transitions simultaneously. We also demonstrate a millimeter-wave implementation of the coherence-converted population transfer scheme for background-free mmODR, which provides a ∼10-fold sensitivity improvement over the population labeling scheme. We analyze perturbations in the C{sup ~} state of SO{sub 2}, and we rotationally assign a b{sub 2} vibrational level at 45 328 cm{sup −1} that borrows intensity via a c-axis Coriolis interaction. We also demonstrate the effectiveness of our multiplexed mmODR scheme for rapid acquisition and assignment of three predissociated vibrational levels of the C{sup ~} state of SO{sub 2} between 46 800 and 47 650 cm{sup −1}.
Electronic and vibrational spectra and thermodynamic functions of 3- and 4-methoxy benzonitriles
Goel, R. K.; Agarwal, M. L.
The i.r. absorption spectra of 3- and 4- methoxy benzonitriles have been recorded on a Perkin—Elmer 521 spectrophotometer, while the Raman spectrum of 4-methoxybenzonitrile was recorded on CODERG Raman spectrometer T800 triple monochromator. The near ultraviolet absorption spectra of both the molecules in vapour phase have been recorded on Medium Quartz Hilger spectrograph and that of 4-methoxybenzonitrile on DK-2A ratio recording spectrophotometer also. The assignment of fundamental frequencies to various modes of vibration have been proposed and on the basis of free internal rotation and assigned vibrational frequencies, the thermodynamic functions of the molecules have been computed on a VAX-11/780 computer. The analysis of the electronic spectra has been given in terms of fundamentals, their combinations and overtones. 4-Methoxy benzonitrile has exhibited two band systems corresponding to 1A1 g- 1B2 u(2600 Å) and 1A1 g- 1B1 u(2100 Å) system of benzene, while 3-methoxybenzonitrile exhibited only the former system. The red shift of 0,0 bands has been discussed.
System for damping vibrations in a turbine
Roberts, III, Herbert Chidsey; Johnson, Curtis Alan; Taxacher, Glenn Curtis
2015-11-24
A system for damping vibrations in a turbine includes a first rotating blade having a first ceramic airfoil, a first ceramic platform connected to the first ceramic airfoil, and a first root connected to the first ceramic platform. A second rotating blade adjacent to the first rotating blade includes a second ceramic airfoil, a second ceramic platform connected to the second ceramic airfoil, and a second root connected to the second ceramic platform. A non-metallic platform damper has a first position in simultaneous contact with the first and second ceramic platforms.
Transverse vibration of nematic elastomer Timoshenko beams
Zhao, Dong; Liu, Ying; Liu, Chuang
2017-01-01
Being a rubber-like liquid crystalline elastomer, a nematic elastomer (NE) is anisotropic viscoelastic, and displays dynamic soft elasticity. In this paper, the transverse vibration of a NE Timoshenko beam is studied based on the linear viscoelasticity theory of nematic elastomers. The governing equation of motion for the transverse vibration of a NE Timoshenko beam is derived. A complex modal analysis method is used to obtain the natural frequencies and decrement coefficients of NE beams. The influences of the nematic director rotation, the rubber relaxation time, and the director rotation time on the vibration characteristic of NE Timoshenko beams are discussed in detail. The sensitivity of the dynamic performance of NE beams to director initial angle and relaxation times provides a possibility of intelligent controlling of their dynamic performance.
Submillimeter-Wave Rotational Spectra of DNC
Amano, T.
2011-06-01
Spectroscopic investigations of DNC have been less extensive than those for HNC. See Brünken et al. and Bechtel et al. for relevant references. In the present investigation, rotational transitions of DNC have been observed in the submillimeter-wave region in an extended negative glow discharge in a gas mixture of CD_4 and N_2. The dissociative recombination reaction of DCND^+ with electrons is thought to be a dominant channel to produce DNC in highly excited vibrational states; the rotational lines in levels up to (008) are observed. The rotational and centrifugal distortion constants are determined for these states along with those for the (100) state. The measurement accuracy is high enough to determine some higher order vibration-rotation interaction constants. The least-squares fits were straightforward except for (004), (006), and (008), where very small but significant perturbations were found. A striking isotope effect was observed on the vibrational temperature in this investigation. The vibrational temperature for the ν_3 mode for DNC is as high as 4000 K and the rotational transitions are observable in states up to (008), while the corresponding temperature is about 1500 K for HNC. The vibrational temperature for the ν_1 mode is about 1000 K for DNC and about 1300 K for HNC. The bending vibrational mode is not excited, and the vibrational temperature for the ν_2 mode is only about 400 K. The origin of this conspicuous excitation of the ν_3 mode of DNC is not obvious. However, it should be closely related to mechanism of the dissociation of HCNH and DCND. Apparently the difference in the masses of the departing H/D is a factor causing this difference, but the vibrational temperature for ν_3 of DCN is not particularly high, about 1000 K. When the D atom departs from the D-C side, apparently the C-N vibration is highly excited. On the other hand, when the D-N bond is broken, not much excitation of the C-N vibration occurs. S. Brünken, H. S. P. M
Maxwell, H.
1996-12-01
This paper is the first of two papers which describe the Predictive Maintenance Program for rotating machines at the Palo Verde Nuclear Generating Station. The organization has recently been restructured and significant benefits have been realized by the interaction, or {open_quotes}synergy{close_quotes} between the Vibration Program and the Lube Oil Analysis Program. This paper starts with the oldest part of the program - the Vibration Program and discusses the evolution of the program to its current state. The {open_quotes}Vibration{close_quotes} view of the combined program is then presented.
H. Bayıroğlu
2012-01-01
Full Text Available Vibrational conveyers with a centrifugal vibration exciter transmit their load based on the jumping method. Common unbalanced-mass driver oscillates the trough. The motion is strictly related to the vibrational parameters. The transition over resonance of a vibratory system, excited by rotating unbalances, is important in terms of the maximum vibrational amplitude produced and the power demand on the drive for the crossover. The mechanical system is driven by the DC motor. In this study, the working ranges of oscillating shaking conveyers with nonideal vibration exciter have been analyzed analytically for superharmonic and subharmonic resonances by the method of multiple scales and numerically. The analytical results obtained in this study agree well with the numerical results.
Hougaard, Jens Leth; Moreno-Ternero, Juan D.; Østerdal, Lars Peter Raahave
2014-01-01
We consider the problem of assigning agents to slots on a line, where only one agent can be served at a slot and each agent prefers to be served as close as possible to his target. Our focus is on aggregate gap minimizing methods, i.e., those that minimize the total gap between targets and assigned...
Theory of vibration protection
Karnovsky, Igor A
2016-01-01
This text is an advancement of the theory of vibration protection of mechanical systems with lumped and distributed parameters. The book offers various concepts and methods of solving vibration protection problems, discusses the advantages and disadvantages of different methods, and the fields of their effective applications. Fundamental approaches of vibration protection, which are considered in this book, are the passive, parametric and optimal active vibration protection. The passive vibration protection is based on vibration isolation, vibration damping and dynamic absorbers. Parametric vibration protection theory is based on the Shchipanov-Luzin invariance principle. Optimal active vibration protection theory is based on the Pontryagin principle and the Krein moment method. The book also contains special topics such as suppression of vibrations at the source of their occurrence and the harmful influence of vibrations on humans. Numerous examples, which illustrate the theoretical ideas of each chapter, ar...
Simultaneous active and passive control for eigenstructure assignment in lightly damped systems
Richiedei, Dario; Trevisani, Alberto
2017-02-01
The assignment of the eigenstructure (i.e. eigenvalues and eigenvectors) in vibrating systems is an effective way to improve their dynamic performances. System controllability ensures that the poles of the controlled system are exactly assigned but it does not allow to assign arbitrary desired eigenvectors. To this purpose, this paper proposes a novel method for vibration control in lightly damped systems through the concurrent synthesis of passive structural modifications and active state (or state derivative) feedback control gains. Indeed, the suitable modification of the inertial and elastic parameters allows to enlarge the range of assignable eigenvectors. The problem is formulated as an optimization problem, where constraints are introduced to assure the feasibility of the physical system modifications while avoiding spillover phenomena. The experimental application to the eigenstructure assignment on a manipulator proves the method effectiveness.
Rotational Spectrum of Saccharine
Alonso, Elena R.; Mata, Santiago; Alonso, José L.
2017-06-01
A significant step forward in the structure-activity relationships of sweeteners was the assignment of the AH-B moiety in sweeteners by Shallenberger and Acree. They proposed that all sweeteners contain an AH-B moiety, known as glucophore, in which A and B are electronegative atoms separated by a distance between 2.5 to 4 Å. H is a hydrogen atom attached to one of the electronegative atom by a covalent bond. For saccharine, one of the oldest artificial sweeteners widely used in food and drinks, two possible B moieties exist ,the carbonyl oxygen atom and the sulfoxide oxygen atom although there is a consensus of opinion among scientists over the assignment of AH-B moieties to HN-SO. In the present work, the solid of saccharine (m.p. 220°C) has been vaporized by laser ablation (LA) and its rotational spectrum has been analyzed by broadband CP-FTMW and narrowband MB-FTMW Fourier transform microwave techniques. The detailed structural information extracted from the rotational constants and ^{14}N nuclear quadrupole coupling constants provided enough information to ascribe the glucophore's AH and B sites of saccharine. R. S. Shallenberger, T. E. Acree. Nature 216, 480-482 Nov 1967. R. S. Shallenberger. Taste Chemistry; Blackie Academic & Professional, London, (1993).
Vibrational and electronic spectroscopic studies of melatonin
Singh, Gurpreet; Abbas, J. M.; Dogra, Sukh Dev; Sachdeva, Ritika; Rai, Bimal; Tripathi, S. K.; Prakash, Satya; Sathe, Vasant; Saini, G. S. S.
2014-01-01
We report the infrared absorption and Raman spectra of melatonin recorded with 488 and 632.8 nm excitations in 3600-2700 and 1700-70 cm-1 regions. Further, we optimized molecular structure of the three conformers of melatonin within density functional theory calculations. Vibrational frequencies of all three conformers have also been calculated. Observed vibrational bands have been assigned to different vibrational motions of the molecules on the basis of potential energy distribution calculations and calculated vibrational frequencies. Observed band positions match well with the calculated values after scaling except Nsbnd H stretching mode frequencies. It is found that the observed and calculated frequencies mismatch of Nsbnd H stretching is due to intermolecular interactions between melatonin molecules.
Research of Air-Magnet Active Vibration Isolation System Based on H∞ Control
Wen Xianglong
2015-01-01
Full Text Available Considering the uncertainty of air-magnet active vibration isolation system (AMAVIS, passive vibration isolation was combined with active vibration isolation, which adopted H∞ control strategies. System identification method was used to get the channel model. By adopting mixed sensitivity design strategy, weighting functions were chosen and H∞ controller was designed. Both simulation results and experimental results show AMAVIS based on H∞ control had satisfying effect of vibration reduction in assigned frequency band.
Evaluation of Aero Commander sidewall vibration and interior acoustic data: Static operations
Piersol, A. G.; Wilby, E. G.; Wilby, J. F.
1980-01-01
Results for the vibration measured at five locations on the fuselage structure during static operations are presented. The analysis was concerned with the magnitude of the vibration and the relative phase between different locations, the frequency response (inertance) functions between the exterior pressure field and the vibration, and the coherent output power functions at interior microphone locations based on sidewall vibration. Fuselage skin panels near the plane of rotation of the propeller accept propeller noise excitation more efficiently than they do exhaust noise.
A Statistical Programme Assignment Model
Rosholm, Michael; Staghøj, Jonas; Svarer, Michael
assignment mechanism, which is based on the discretionary choice of case workers. This is done in a duration model context, using the timing-of-events framework to identify causal effects. We compare different assignment mechanisms, and the results suggest that a significant reduction in the average...... duration of unemployment spells may result if a statistical programme assignment model is introduced. We discuss several issues regarding the plementation of such a system, especially the interplay between the statistical model and case workers....
Optimal actuation in vibration control
Guzzardo, C. A.; Pang, S. S.; Ram, Y. M.
2013-02-01
The paper addresses the problem of finding the optimal location of actuators and their relative gain so that the control effort in an actively controlled vibrating system is minimized. In technical terms the problem is finding the optimal input vector of unit norm that minimizes the norm of the control gain vector. This problem is addressed in the context of the active natural frequency modification problem associated with resonance avoidance in undamped systems, and in the context of the single-input-multi-output pole assignment problem for second order systems.
Excited states rotational effects on the behavior of excited molecules
Lim, Edward C
2013-01-01
Excited States, Volume 7 is a collection of papers that discusses the excited states of molecules. The first paper reviews the rotational involvement in intra-molecular in vibrational redistribution. This paper analyzes the vibrational Hamiltonian as to its efficacy in detecting the manifestations of intra-molecular state-mixing in time-resolved and time-averaged spectroscopic measurements. The next paper examines the temporal behavior of intra-molecular vibration-rotation energy transfer (IVRET) and the effects of IVRET on collision, reaction, and the decomposition processes. This paper also
An examination of gas compressor stability and rotating stall
Fozi, Aziz A.
1987-01-01
The principal sources of vibration related reliability problems in high pressure centrifugal gas compressors are the re-excitation of the first critical speed or Resonant Subsynchronous Vibration (RSSV), and the forced vibration due to rotating stall in the vaneless diffusers downstream of the impellers. An example of such field problems is given elsewhere. This paper describes the results of a test program at the author's company, initiated in 1983 and completed during 1985, which studied the RSSV threshold and the rotating stall phenomenon in a high pressure gas compressor.
The Art of Probability Assignment
Dimitrov, Vesselin I
2012-01-01
The problem of assigning probabilities when little is known is analized in the case where the quanities of interest are physical observables, i.e. can be measured and their values expressed by numbers. It is pointed out that the assignment of probabilities based on observation is a process of inference, involving the use of Bayes' theorem and the choice of a probability prior. When a lot of data is available, the resulting probability are remarkable insensitive to the form of the prior. In the oposite case of scarse data, it is suggested that the probabilities are assigned such that they are the least sensitive to specific variations of the probability prior. In the continuous case this results in a probability assignment rule wich calls for minimizing the Fisher information subject to constraints reflecting all available information. In the discrete case, the corresponding quantity to be minimized turns out to be a Renyi distance between the original and the shifted distribution.
杨彦利; 苗长云; 伉大俪
2012-01-01
Based on elliptic Fourier descriptors, vibration signals measured from the same section of the orbit by a couple of sensor mounted in radial direction 90°apart are analyzed in data fusion. The theoretical expression of filtered orbit is derived. The full spectrum, the holospectrum, and the vector spectrum are compared, a general theoretical framework for these three kinds spectrum is proposed, and a numerical method to obtain these three kinds spectrum by one Fourier transform is designed. The vector ellipse spectrum which is synthesized by the full spectrum, the holospectrum, and the vector spectrum is proposed as a new method to analyze synchronous vibration signals. The comparison shows that the vector ellipse spectrum is simple and feasible.%基于椭圆Fourier描述子,对转子同一截面上相互垂直的两个传感器测取的同源振动信号进行融合分析.从理论上推导出滤波轴心轨迹的表达式.研究对比全谱、全息谱和矢谱,建立三种谱分析方法的统一理论框架,给出三种谱分析方法的理论表达式,并设计利用一次快速Fourier变换实现三种谱图的数值方法.在融合全谱、全息谱和矢谱三种谱分析方法的基础上,提出基于椭圆Fourier描述子的矢椭谱分析方法,用于分析转子的同源振动信号.应用对比验证了矢椭谱的简洁可行性.
Job assignment with multivariate skills
Brilon, Stefanie
2010-01-01
This paper analyzes the job assignment problem faced by a firm when workers’ skills are distributed along several dimensions and jobs require different skills to varying extent. I derive optimal assignment rules with and without slot constraints, and show that under certain circumstances workers may get promoted although in their new job they are expected to be less productive than in their old job. This can be interpreted as a version of the Peter Principle which states that workers get prom...
Amberger, Brent K.; Woods, R. Claude; Esselman, Brian J.; McMahon, Robert J.
2015-06-01
Hydrazoic acid (HN_3) and DN_3 have qualitatively different rotational spectra, owing in large part to a substantial difference in their A rotational constants (345 GHz for DN_3 vs 611 GHz for HN_3). Like HN_3, DN_3 has six fundamental vibrational modes, of which four are visible in our millimeter-wave spectra at room temperature. Between 240 and 450 GHz, many pure rotational transitions for the ground vibrational state, νb{5} (496 cm-1), νb{6} (586 cm-1), νb{4} (955 cm-1), νb{3} (1197 cm-1), the first overtones of νb{5} and νb{6}, and the combination νb{5}+νb{6} have been observed and assigned. Because DN_3 is a light molecule, the rotational energy levels are widely spaced, leading to numerous interactions between rotational states of different vibrational modes. We have drawn on a wealth of previously published ro-vibrational data from high resolution FTIR spectra in our efforts to understand these perturbations. The centrifugal distortion interaction between νb{5} and the ground state of DN_3 is less dramatic than in HN_3 but still significant. DN_3 shows the same set of Coriolis interactions as does HN_3, but again, their magnitude is generally smaller. In DN_3 the νb{4} state is at slightly lower energy than 2νb{5}, instead of being nearly degenerate with νb{5}+νb{6} as is the case for HN_3. Therefore, there are strong local interactions between 2νb{5} and νb{4}, as well as between νb{3} and 2νb{6}. A notable advantage in solving the DN_3 problem compared to HN_3 is the substantial increase in the number and diversity of observable b-type lines in our frequency region. Furthermore, the smaller A value permits higher K states to be observed due to a more gradual decrease in state populations. Ground state observations have been extended through K = 11 and through J = 50. Pickett's SPFIT has been employed to carry out multi-state fits using combined datasets of our millimeter-wave data and the published FTIR data. J. Bendtsen and F. M
Schuhmann, R.; Eijk, A.
2010-01-01
The R&D group of the EFRC has developed recently a guideline for vibrations in reciprocating compressor systems. This guideline includes many years of experience and knowledge of engineers who are working in the field of rotating machinery. The worldwide acceptance of such a guideline will increase
Spin assignment of the first discovered superdeformed band 152Dy（1）
雷奕安; 曾谨言
1996-01-01
Using the several criteria for the spin assignment of a rotational band based on very general argument,the spin of the lowest level observed in the yrast SD band 152Dy(1) is assigned to be I0=26(Eγ(I0+2→I0)=602.4keV),and it is demonstrated that spin assignments of I0≤25 as well as I-≥27 are in contradiction with these criteria.
VIBRATION ANALYSIS OF TURBINE BASED ON FLUID-STRUCTURE COUPLING
LIU Demin; LIU Xiaobing
2008-01-01
The vibration of a Francis turbine is analyzed with the additional quality matrix method based on fluid-structure coupling (FSC). Firstly, the vibration frequency and mode of blade and runner in air and water are calculated. Secondly, the influences to runner frequency domain by large flow, small flow and design flow working conditions are compared. Finally the influences to runner modes by centrifugal forces under three rotating speeds of 400 r/min, 500 r/min and 600 r/min are compared. The centrifugal force and small flow working condition have greatly influence on the vibration of small runner. With the increase of centrifugal force, the vibration frequency of the runner is sharply increased. Some order frequencies are even close to the runner natural frequency in the air. Because the low frequency vibration will severely damage the stability of the turbine, low frequency vibration of units should be avoided as soon as possible.
Nakahashi, Atsufumi; Yaguchi, Yoshihiro; Miura, Nobuaki; Emura, Makoto; Monde, Kenji
2011-04-25
Sotolon (1) and maple furanone (2) are naturally occurring chiral furanones. These 5-substituted-2(5H)-furanones are industrially significant aroma compounds due to their characteristic organoleptic properties and extraordinarily low odor thresholds. Each enantiomer of 1 and 2 was successfully obtained by preparative enantioselective supercritical fluid chromatography. The absolute configuration of 1 was confirmed as (R)-(-)-1 and (S)-(+)-1 by adopting the vibrational circular dichroism (VCD) approach. The absolute configuration of 2, which has remained ambiguous since its discovery in 1957, was determined as (R)-(+)-2 and (S)-(-)-2 for the first time by the VCD technique. Surprisingly, the signs of the optical rotation of 2 are opposite of those of 1 regardless of their identical absolute configurations. This observation emphasizes the risk in absolute configurational assignments based on comparison of optical rotation signs of similar structures. Odor evaluation of the enantiomers of 2 revealed different odor intensities.
Conformational and Vibrational Studies of Triclosan
Özişik, Haci; Bayari, S. Haman; Saǧlam, Semran
2010-01-01
The conformational equilibrium of triclosan (5-chloro-2-(2, 4-dichlorophenoxy) phenol) have been calculated using density functional theory (DFTe/B3LYP/6-311++G(d, p)) method. Four different geometries were found to correspond to energy minimum conformations. The IR spectrum of triclosan was measured in the 4000-400 cm-1 region. We calculated the harmonic frequencies and intensities of the most stable conformers in order to assist in the assignment of the vibrational bands in the experimental spectrum. The fundamental vibrational modes were characterized depending on their total energy distribution (TED%) using scaled quantum mechanical (SQM) force field method.
VizieR Online Data Catalog: Rotational spectrum of vinyl formate (CH2=CHOCHO) (Alonso+,
Alonso, E. R.; Kolesnikova, L.; Tercero, B.; Cabezas, C.; Alonso, J. L.; Cernicharo, J.; Guillemin, J.-C.
2017-02-01
Previous detections of methyl and ethyl formate make other small substituted formates potential candidates for observation in the interstellar medium. Among them, vinyl formate is one of the simplest unsaturated carboxylic ester. The aim of this work is to provide direct experimental frequencies of the ground vibrational state of vinyl formate in a large spectral range for astrophysical use. The room-temperature rotational spectrum of vinyl formate has been measured from 80 to 360GHz and analyzed in terms of Watson's semirigid rotor Hamiltonian. Two thousand six hundred transitions within J=3-88 and Ka=0-28 were assigned to the most stable conformer of vinyl formate and a new set of spectroscopic constants was accurately determined. Spectral features of vinyl formate were then searched for in Orion KL, Sgr B2(N), B1-b, and TMC-1 molecular clouds. Upper limits to the column density of vinyl formate are provided. (1 data file).
A multitude of rotational bands in {sup 163}Er and their mutual interaction
Bosetti, P.; Leoni, S.; Bracco, A. [Univ. of Milan (Italy)] [and others
1996-12-31
Using the {sup 150}Nd({sup 18}O, 5n){sup 163}Er reaction a multitude of rotational bands have been established with firm spin and parity assignments in {sup 163}Er. In 16 out of {approximately} 23 band crossings E2 cross-band transitions have been observed. The interaction strength varies between {approximately} 1 and {approximately} 50 keV. These interactions sample a variety of the lowest (multi)-quasiparticle configurations. Some of the band configurations, in particular those with high K-values, can be rather well established. Quite complicated changes in the wavefunctions must occur at these crossings, and, to explain the observed interaction strengths, one may have to invoke coupling to various vibrational degrees of freedom, in addition to possible residual neutron-proton interactions.
Optimizing Vibrational Coordinates To Modulate Intermode Coupling.
Zimmerman, Paul M; Smereka, Peter
2016-04-12
The choice of coordinate system strongly affects the convergence properties of vibrational structure computations. Two methods for efficient generation of improved vibrational coordinates are presented and justified by analysis of a model anharmonic two-mode Hessian and numerical computations on polyatomic molecules. To produce optimal coordinates, metrics which quantify off-diagonal couplings over a grid of Hessian matrices are minimized through unitary rotations of the vibrational basis. The first proposed metric minimizes the total squared off-diagonal coupling, and the second minimizes the total squared change in off-diagonal coupling. In this procedure certain anharmonic modes tend to localize, for example X-H stretches. The proposed methods do not rely on prior fitting of the potential energy, vibrational structure computations, or localization metrics, so they are unique from previous vibrational coordinate generation algorithms and are generally applicable to polyatomic molecules. Fitting the potential to the approximate n-mode representation in the optimized bases for all-trans polyenes shows that off-diagonal anharmonic couplings are substantially reduced by the new choices of coordinate system. Convergence of vibrational energies is examined in detail for ethylene, and it is shown that coupling-optimized modes converge in vibrational configuration interaction computations to within 1 cm(-1) using only 3-mode couplings, where normal modes require 4-mode couplings for convergence. Comparison of the vibrational configuration interaction convergence with respect to excitation level for the two proposed metrics shows that minimization of the total off-diagonal coupling is most effective for low-cost vibrational structure computations.
Resonant vibration control of wind turbine blades
Svendsen, Martin Nymann; Krenk, Steen; Høgsberg, Jan Becker
2010-01-01
The paper deals with introduction of damping to specific vibration modes of wind turbine blades, using a resonant controller with acceleration feedback. The wind turbine blade is represented by three-dimensional, two-node finite elements in a local, rotating frame of reference. The element....... The efficiency of the resonant controller is demonstrated for a representative turbine blade exposed to turbulent wind loading. It is found that the present explicit tuning procedure yields close to optimal tuning, with very limited modal spill-over and effective reduction of the vibration amplitudes....
Gulshani, P
2016-01-01
A simple derivation from first principles of the conventional cranking model for nuclear collective rotation about a single axis and its coupling to intrinsic motion is given. The microscopic cranking model is derived by transforming the nuclear Schrodinger equation to a rotating frame using a rotation-intrinsic product wavefunction and imposing no constraints on either the wavefunction or the nucleon coordinates. The no-constraint feature of the transformation makes it possible to share the angular momentum of the nucleus between the rotating frame and intrinsic system. The rotation of the frame is driven by a combination of rigid and irrotational flows generated by the motion of the nucleons. The resulting transformed, time-reversal invariant Schrodinger equation is readily reduced to the equations of the conventional cranking, particle-plus-rotor, phenomenological and microscopic collective rotation-vibration, and two-fluid semi-classical collective models. In particular, the reduction of the microscopic m...
A Statistical Programme Assignment Model
Rosholm, Michael; Staghøj, Jonas; Svarer, Michael
When treatment effects of active labour market programmes are heterogeneous in an observable way across the population, the allocation of the unemployed into different programmes becomes a particularly important issue. In this paper, we present a statistical model designed to improve the present...... assignment mechanism, which is based on the discretionary choice of case workers. This is done in a duration model context, using the timing-of-events framework to identify causal effects. We compare different assignment mechanisms, and the results suggest that a significant reduction in the average...... duration of unemployment spells may result if a statistical programme assignment model is introduced. We discuss several issues regarding the plementation of such a system, especially the interplay between the statistical model and case workers....
Band head spin assignment of superdeformed bands in 86Zr
Dadwal, Anshul; Mittal, H. M.
2016-11-01
Two parameter expressions for rotational spectra viz. variable moment of inertia (VMI), ab formula and three parameter Harris ω 2 expansion are used to assign the band head spins (I 0) of four rotational superdeformed bands in 86Zr. The least-squares fitting method is employed to obtain the band head spins of these four bands in the A ∼ 80 mass region. Model parameters are extracted by fitting of intraband γ-ray energies, so as to obtain a minimum root-mean-square (rms) deviation between the calculated and the observed transition energies. The calculated transition energies are found to depend sensitively on the assigned spins. Whenever an accurate band head spin is assigned, the calculated transition energies are in agreement with the experimental transition energies. The dynamic moment of inertia is also extracted and its variation with rotational frequency is investigated. Since a better agreement of band head spin with experimental results is found using the VMI model, it is a more powerful tool than the ab formula and Harris ω 2 expansion.
Laynebaril1
2017-01-01
AC410 Unit 9 Assignment Click Link Below To Buy: http://hwcampus.com/shop/ac410-unit-9-assignment/ 18–29. The CPA firm of Carson & Boggs LLP is performing an internal control audit in accordance with PCAOB Standard No. 5. The partner in charge of the engagement has asked you to explain the process of determining which controls to test. Describe the process, presenting each of the links in this process and a short summary of how the auditors approach each of them. v ...
2010-01-01
... 7 Agriculture 7 2010-01-01 2010-01-01 false Assignment. 760.31 Section 760.31 Agriculture... Assignment. No assignment shall be made of any indemnity payment due or to come due under the regulations in this subpart. Any assignment or attempted assignment of any indemnity payment due or to come due under...
Global empirical potentials from purely rotational measurements
Dattani, Nikesh S; Sun, Ming; Johnson, Erin R; Roy, Robert J Le; Ziurys, Lucy M
2014-01-01
The recent advent of chirped-pulse FTMW technology has created a plethora of pure rotational spectra for molecules for which no vibrational information is known. The growing number of such spectra demands a way to build empirical potential energy surfaces for molecules, without relying on any vibrational measurements. Using ZnO as an example, we demonstrate a powerful technique for efficiently accomplishing this. We first measure eight new ultra-high precision ($\\pm2$ kHz) pure rotational transitions in the $X$-state of ZnO. Combining them with previous high-precision ($\\pm50$ kHz) pure rotational measurements of different transitions in the same system, we have data that spans the bottom 10\\% of the well. Despite not using any vibrational information, our empirical potentials are able to determine the size of the vibrational spacings and bond lengths, with precisions that are more than three and two orders of magnitude greater, respectively, than the most precise empirical values previously known, and the mo...
Whalley, Laura E.; Gardner, Adrian M.; Tuttle, William Duncan; Davies, Julia A.; Reid, Katharine L.; Wright, Timothy G.
2017-06-01
With increasing vibrational wavenumber, the density of states of a molecule is expected to rise dramatically, especially so when low wavenumber torsions (internal rotations) are present, as in the case of para-fluorotoluene (pFT). This in turn is expected to lead to more opportunities for coupling between vibrational modes, which is the driving force for intramolecular vibrational energy redistribution (IVR). Previous studies at higher energies have focussed on the two close lying vibrational levels at 1200 cm^{-1} in the S_{1} electronic state of pFT which were assigned to two zero-order bright states (ZOBSs), whose characters predominantly involve C-CH_{3} and C-F stretching modes. A surprising result of these studies was that the photoelectron spectra showed evidence that IVR is more extensive following excitation of the C-F mode than it is following excitation of the C-CH_{3} mode, despite these levels being separated by only 35 cm^{-1}. This observation provides evidence that the IVR dynamics are mode-specific, which in turn may be a consequence of the IVR route being dependent on couplings to nearby states that are only available to the C-F mode. In this work, in order to further investigate this behaviour, we have employed resonance-enhanced multiphoton ionisation (REMPI) spectroscopy and zero-kinetic-energy (ZEKE) spectroscopy to probe S_{1} levels above 1000 cm^{-1} in pFT. Such ZEKE spectra have been recorded via a number of S_{1} intermediate levels allowing the character and coupling between vibrations to be unravelled; the consequence of this coupling will be discussed with a view to understanding any IVR dynamics seen. C. J. Hammond, V. L. Ayles, D. E. Bergeron, K. L. Reid and T. G. Wright, J. Chem. Phys., 125, 124308 (2006) J. A. Davies, A. M. Green, A. M. Gardner, C. D. Withers, T. G. Wright and K. L. Reid, Phys. Chem. Chem. Phys., 16, 430 (2014)
Beecher, L. C.; Williams, F. T.
1970-01-01
Gas-driven vibration exciter produces a sinusoidal excitation function controllable in frequency and in amplitude. It allows direct vibration testing of components under normal loads, removing the possibility of component damage due to high static pressure.
Vibrational frequencies and structural determination of tetraazidogermane
Jensen, James O.
2003-10-01
The vibrational frequencies and corresponding normal mode assignments of tetraazidogermane are examined theoretically using the Gaussian98 set of quantum chemistry codes. All normal modes were successfully assigned to one of seven types of motion predicted by a group theoretical analysis (NNN asymmetric stretch, NNN symmetric stretch, GeN stretch, NNN bend, GeNN bend, NGeN bend, and NGeNN torsion) utilizing the S 4 symmetry of the molecule. The molecular orbitals of Ge(N 3) 4 are examined.
Vibrational frequencies and structure determination of silylgermane
Jensen, James O.
2003-11-01
The normal mode frequencies and corresponding vibrational assignments of silylgermane are examined theoretically using the GAUSSIAN 98 set of quantum chemistry codes. All normal modes were successfully assigned to one of seven types of motion predicted by a group theoretical analysis (SiH stretch, GeH stretch, SiGe stretch, HSiH bend, HGeH bend, SiH 3 wag/GeH 3 wag and SiGe torsion) utilizing the C3 v symmetry of the molecule. Predicted infrared and Raman intensities are presented. Molecular orbitals are presented and bonding is examined in terms of the molecular orbitals.
Effect of gravity level fluctuations for rotating fluids in high and low rotating speeds
Hung, R. J.; Tsao, Y. D.; Hong, B. B.; Leslie, F. W.
1989-01-01
Time-dependent evolutions of the profile of the free surface (bubble shapes) for a cylindrical container partially filled with a Newtonian fluid of constant density, rotating about its axis of symmetry, have been studied. Numerical computations of the dynamics of bubble shapes have been carried out with sinusoidal-function vibration of the gravity environment at high and low cylinder speeds.
Who Benefits from Homework Assignments?
Ronning, Marte
2011-01-01
Using Dutch data on pupils in elementary school this paper is the first empirical study to analyze whether assigning homework has a heterogeneous impact on pupil achievement. Addressing potential biases by using a difference-in-difference approach, I find that the test score gap is larger in classes where everybody gets homework than in classes…
Assessing Contributions to Group Assignments
Johnston, Lucy; Miles, Lynden
2004-01-01
We report the use of a combination of self- and peer-assessment in an undergraduate social psychology laboratory course. Students worked in small groups on a self-directed empirical project that they each wrote up independently as a laboratory report. Marks for the written assignment were moderated by a contribution index measure based on the…
Wind Turbine Rotors with Active Vibration Control
Svendsen, Martin Nymann
are assumed to be proportional to the relative inflow angle, which also gives a linear form with equivalent stiffness and damping terms. Geometric stiffness effects including the important stiffening from tensile axial stresses in equilibrium with centrifugal forces are included via an initial stress......This thesis presents a framework for structural modeling, analysis and active vibration damping of rotating wind turbine blades and rotors. A structural rotor model is developed in terms of finite beam elements in a rotating frame of reference. The element comprises a representation of general...... formulation. The element provides an accurate representation of the eigenfrequencies and whirling modes of the gyroscopic system, and identifies lightly damped edge-wise modes. By adoption of a method for active, collocated resonant vibration of multi-degree-of-freedom systems it is demonstrated...
Burton, P. G.; von Nagy-Felsobuki, E.; Doherty, G.; Hamilton, M.
The H3+ab initio potential energy surface and its analytical representation has been re-examined to promote more accurate vibration-rotation calculations. We present here a new and accurate 78 point PNO-CI grid which predicts the minimum energy geometry to be an equilateral triangle of side, r(H-H) = 1·6525 a0. and energy of -1·34188 Eh. Of the analytical representations only the sixth order Simons-Parr-Finlan (SPF) and Ogilvie force fields were found to satisfy our fitting criteria, resulting in associated errors of less than 11·1 kJ mol-1. Our calculated vibrational band origins are in good agreement with those of Carney and Porter, with the differences of the lowest-lying vibration states essentially reflecting the analytical characteristics of the potential energy surfaces used.
Theory Study on Structures and Vibrational Frequencies of Pyruvic acid
无
2000-01-01
Density functional theory BLYP (using Becke's and Lee-Yang-Parr's correlation functionals ), ab initio Hartree-Fock (HF) and hybrid DFT/HF B3LYP calculations were carried out to study the structure and vibrational spectra of pyruvic acid. The scaled B3LYP/6-31G* frequencies correspond well with available experimental assignment of the functional vibrational modes and the mean absolut devation is only 12.3cm-1.
Vibrational Spectra of N-Butyryl-Homoserine Lactone
Bak, Jimmy; Spanget-Larsen, Jens
in the solid state, and in liquid CCl4 solution. Quantum chemical calculations are performed in order to support the assignment of the measured vibrational bands and explain intermolecular interactions and solvent effects. The resulting designation of the reported spectral bands of C4-HSL lactone demonstrates...... spectra that resembles the measured one was possible. Here we report for the first time the key vibrational band of the monomer form....
Choi, B. H.; Poe, R. T.
1977-01-01
A detailed vibrational-rotational (V-R) close-coupling formulation of electron-diatomic-molecule scattering is developed in which the target molecular axis is chosen to be the z-axis and the resulting coupled differential equation is solved in the moving body-fixed frame throughout the entire interaction region. The coupled differential equation and asymptotic boundary conditions in the body-fixed frame are given for each parity, and procedures are outlined for evaluating V-R transition cross sections on the basis of the body-fixed transition and reactance matrix elements. Conditions are discussed for obtaining identical results from the space-fixed and body-fixed formulations in the case where a finite truncated basis set is used. The hybrid theory of Chandra and Temkin (1976) is then reformulated, relevant expressions and formulas for the simultaneous V-R transitions of the hybrid theory are obtained in the same forms as those of the V-R close-coupling theory, and distorted-wave Born-approximation expressions for the cross sections of the hybrid theory are presented. A close-coupling approximation that conserves the internuclear axis component of the incident electronic angular momentum (l subscript z-prime) is derived from the V-R close-coupling formulation in the moving body-fixed frame.
Free and Forced Vibrations of Periodic Multispan Beams
Liping Zhu; Isaac Elishakoff; Lin, Y.K.
1994-01-01
In this study, the following two topics are considered for uniform multispan beams of both finite and infinite lengths with rigid transversal and elastic rotational constraints at each support: (a) free vibration and the associated frequencies and mode shapes; (b) forced vibration under a convected harmonic loading. The concept of wave propagation in periodic structures of Brillouin is utilized to investigate the wave motion at periodic supports of a multispan beam. A dispersion equation and ...
Models of soft rotators and the theory of a harmonic rotator
Zakir, Zahid
2012-01-01
The states of a planar oscillator are separated to a vibrational mode, containing a zero-point energy, and a rotational mode without the zero-point energy, but having a conserved angular momentum. On the basis of the analysis of properties of models of rigid and semirigid rotators, the theory of soft rotators is formulated where the harmonic attractive force is balanced only by the centrifugal force. As examples a Coulomb rotator (the Bohr model) and a magneto-harmonic rotator (the Fock-Landau levels) are considered. Disappearance of the radial speed in the model of a magneto-harmonic rotator is taken as a defining property of a pure rotational motion in the harmonic potential. After the exception of energies of the magnetic and spin decompositions, specific to magnetic fields, one turns to a simple and general model of a planar harmonic rotator (circular oscillator without radial speed) where kinetic energy is reduced to the purely rotational energy. Energy levels of the harmonic rotator have the same freque...
Cruzan, J.D.; Loeser, J.G.; Bitten, E.R. [Univ. of California, Berkeley, CA (United States)] [and others
1995-12-31
The authors have measured the far-infrared vibration-rotation-tunneling (VRT) spectrum of an intermolecular vibration of (D{sub 2}O){sub 2} near 68 cm{sup -1}. In addition, further transitions of the VRT band of (D{sub 2}O){sub 2} previously reported by Pugliano et al. have been observed. By considering symmetry restraints on the selection rules, these bands have been assigned to the out-of-plane H-bond torsional and in-plane acceptor wagging modes predicted by many theoretical calculations. The experimental-theoretical discrepancy in the measured frequencies of these bands indicates the importance of a fully coupled six-dimensional calculation of the dynamics for the water dimer.
Vibration sensing in smart machine rotors using internal MEMS accelerometers
Jiménez, Samuel; Cole, Matthew O. T.; Keogh, Patrick S.
2016-09-01
This paper presents a novel topology for enhanced vibration sensing in which wireless MEMS accelerometers embedded within a hollow rotor measure vibration in a synchronously rotating frame of reference. Theoretical relations between rotor-embedded accelerometer signals and the vibration of the rotor in an inertial reference frame are derived. It is thereby shown that functionality as a virtual stator-mounted displacement transducer can be achieved through appropriate signal processing. Experimental tests on a prototype rotor confirm that both magnitude and phase information of synchronous vibration can be measured directly without additional stator-mounted key-phasor sensors. Displacement amplitudes calculated from accelerometer signals will become erroneous at low rotational speeds due to accelerometer zero-g offsets, hence a corrective procedure is introduced. Impact tests are also undertaken to examine the ability of the internal accelerometers to measure transient vibration. A further capability is demonstrated, whereby the accelerometer signals are used to measure rotational speed of the rotor by analysing the signal component due to gravity. The study highlights the extended functionality afforded by internal accelerometers and demonstrates the feasibility of internal sensor topologies, which can provide improved observability of rotor vibration at externally inaccessible rotor locations.
A coin vibrational motor swimming at low Reynolds number
Quillen, Alice C; Kelley, Douglas H; Friedmann, Tamar; Oakes, Patrick W
2016-01-01
Low-cost coin vibrational motors, used in haptic feedback, exhibit rotational internal motion inside a rigid case. Because the motor case motion exhibits rotational symmetry, when placed into a fluid such as glycerin, the motor does not swim even though its vibrations induce steady streaming in the fluid. However, a piece of rubber foam stuck to the curved case and giving the motor neutral buoyancy also breaks the rotational symmetry allowing it to swim. We measured a 1 cm diameter coin vibrational motor swimming in glycerin at a speed of a body length in 3 seconds or at 3 mm/s. The swim speed puts the vibrational motor in a low Reynolds number regime similar to bacterial motility, but because of the vibration it is not analogous to biological organisms. Rather the swimming vibrational motor may inspire small inexpensive robotic swimmers that are robust as they contain no external moving parts. A time dependent Stokes equation planar sheet model suggests that the swim speed depends on a steady streaming veloc...
Characterizing and mitigating vibrations for SCExAO
Lozi, Julien; Guyon, Olivier; Jovanovic, Nemanja; Singh, Garima; Goebel, Sean; Norris, Barnaby; Okita, Hirofumi
2016-07-01
The Subaru Coronagraphic Extreme Adaptive Optics (SCExAO) instrument, under development for the Subaru Telescope, has currently the fastest on-sky wavefront control loop, with a pyramid wavefront sensor running at 3.5 kHz. But even at that speed, we are still limited by low-frequency vibrations. The current main limitation was found to be vibrations attributed mainly to the rotation of the telescope. Using the fast wavefront sensors, cameras and accelerometers, we managed to identify the origin of most of the vibrations degrading our performance. Low-frequency vibrations are coming from the telescope drive in azimuth and elevation, as well as the elevation encoders when the target is at transit. Other vibrations were found at higher frequency coming from the image rotator inside Subaru's adaptive optics facility AO188. Different approaches are being implemented to take care of these issues. The PID control of the image rotator has been tuned to reduce their high-frequency contribution. We are working with the telescope team to tune the motor drives and reduce the impact of the elevation encoder. A Linear Quadratic Gaussian controller (LQG, or Kalman filter) is also being implemented inside SCExAO to control these vibrations. These solutions will not only improve significantly SCExAOs performance, but will also help all the other instruments on the Subaru Telescope, especially the ones behind AO188. Ultimately, this study will also help the development of the TMT, as these two telescopes share very similar drives.
Vibration of hydraulic machinery
Wu, Yulin; Liu, Shuhong; Dou, Hua-Shu; Qian, Zhongdong
2013-01-01
Vibration of Hydraulic Machinery deals with the vibration problem which has significant influence on the safety and reliable operation of hydraulic machinery. It provides new achievements and the latest developments in these areas, even in the basic areas of this subject. The present book covers the fundamentals of mechanical vibration and rotordynamics as well as their main numerical models and analysis methods for the vibration prediction. The mechanical and hydraulic excitations to the vibration are analyzed, and the pressure fluctuations induced by the unsteady turbulent flow is predicted in order to obtain the unsteady loads. This book also discusses the loads, constraint conditions and the elastic and damping characters of the mechanical system, the structure dynamic analysis, the rotor dynamic analysis and the system instability of hydraulic machines, including the illustration of monitoring system for the instability and the vibration in hydraulic units. All the problems are necessary for vibration pr...
Scheduling Linearly Indexed Assignment Codes
Kailath, Thomas; Roychowdhury, Vwani P.
1989-05-01
It has been recently shown that linearly indexed Assignment Codes can be efficiently used for coding several problems especially in signal processing and matrix algebra. In fact, mathematical expressions for many algorithms are directly in the form of linearly indexed codes, and examples include the formulas for matrix multiplication, any m-dimensional convolution/correlation, matrix transposition, and solving matrix Lyapunov's equation. Systematic procedures for converting linearly indexed Assignment Codes to localized algorithms that are closely related to Regular Iterative Algorithms (RIAs) have also been developed. These localized algorithms can be often efficiently scheduled by modeling them as RIAs; however, it is not always efficient to do so. In this paper we shall analyze and develop systematic procedures for determining efficient schedules directly for the linearly indexed ACs and the localized algorithms. We shall also illustrate our procedures by determining schedules for examples such as matrix transposition and Gauss-Jordan elimination algorithm.
VIBRATIONS DETECTION IN INDUSTRIAL PUMPS BASED ON SPECTRAL ANALYSIS TO INCREASE THEIR EFFICIENCY
Belhadef RACHID
2016-01-01
Full Text Available Spectral analysis is the key tool for the study of vibration signals in rotating machinery. In this work, the vibration analy-sis applied for conditional preventive maintenance of such machines is proposed, as part of resolved problems related to vibration detection on the organs of these machines. The vibration signal of a centrifugal pump was treated to mount the benefits of the approach proposed. The obtained results present the signal estimation of a pump vibration using Fourier transform technique compared by the spectral analysis methods based on Prony approach.
Ho, Junming; Psciuk, Brian T.; Chase, Hilary M.; Rudshteyn, Benjamin; Upshur, Mary Alice; Fu, Li; Thomson, Regan J.; Wang, Hong-Fei; Geiger, Franz M.; Batista, Victor S.
2016-06-16
A rotationally fluid state of α-pinene at fused silica/vapor interfaces is revealed by computational and experimental vibrational sum frequency generation (SFG) studies. We report the first assignment of the vibrational modes in the notoriously congested C-H stretching region of α-pinene and identify its bridge methylene group on the four-membered ring ("βCH2") as the origin of its dominant spectral feature. We find that the spectra are perfused with Fermi resonances that need to be accounted for explicitly in the computation of vibrational spectra of strained hydrocarbons such α-pinene. The preferred orientations of α-pinene are consistent with optimization of van der Waals contacts with the silica surface that results in a bimodal distribution of highly fluxional orientations in which the βCH2 group points "towards" or "away from” the surface. The reported findings are particularly relevant to the exposure of α-pinene to primary oxidants in heterogeneous catalytic pathways that exploit α-pinene as a sustainable feedstock for fine chemicals and polymers.
CONTRACT ASSIGNMENT – THEORETICAL ASPECTS
Bogdan NAZAT
2016-12-01
Full Text Available This project aims to study in detail the theoretical aspects concerning the contract assignment, as provided by the relevant regulation, and the doctrine corresponding to old and current regulations. In this respect, this project aims to give the reader a comprehensive look on the institution in question, the regulation offered by the current Civil Code is reviewed taking into account the national and international doctrine.
Collisional quenching of highly rotationally excited HF
Yang, Benhui; Forrey, R C; Stancil, P C; Balakrishnan, N
2015-01-01
Collisional excitation rate coefficients play an important role in the dynamics of energy transfer in the interstellar medium. In particular, accurate rotational excitation rates are needed to interpret microwave and infrared observations of the interstellar gas for nonlocal thermodynamic equilibrium line formation. Theoretical cross sections and rate coefficients for collisional deexcitation of rotationally excited HF in the vibrational ground state are reported. The quantum-mechanical close-coupling approach implemented in the nonreactive scattering code MOLSCAT was applied in the cross section and rate coefficient calculations on an accurate 2D HF-He potential energy surface. Estimates of rate coefficients for H and H$_2$ colliders were obtained from the HF-He collisional data with a reduced-potential scaling approach. The calculation of state-to-state rotational quenching cross sections for HF due to He with initial rotational levels up to $j=20$ were performed for kinetic energies from 10$^{-5}$ to 15000...
Neurodynamics-Based Robust Pole Assignment for High-Order Descriptor Systems.
Le, Xinyi; Wang, Jun
2015-11-01
In this paper, a neurodynamic optimization approach is proposed for synthesizing high-order descriptor linear systems with state feedback control via robust pole assignment. With a new robustness measure serving as the objective function, the robust eigenstructure assignment problem is formulated as a pseudoconvex optimization problem. A neurodynamic optimization approach is applied and shown to be capable of maximizing the robust stability margin for high-order singular systems with guaranteed optimality and exact pole assignment. Two numerical examples and vehicle vibration control application are discussed to substantiate the efficacy of the proposed approach.
The normal modes of lattice vibrations of ice XI
Zhang, Peng; Wang, Zhe; Lu, Ying-Bo; Ding, Zheng-Wen
2016-07-01
The vibrational spectrum of ice XI at thermal wavelengths using the CASTEP code, a first-principles simulation method, is investigated. A dual-track approach is constructed to verify the validity for the computational phonon spectrum: collate the simulated spectrum with inelastic neutron scattering experiments and assign the photon scattering peaks according to the calculated normal vibration frequencies. The 33 optical normal vibrations at the Brillouin center are illustrated definitely from the ab initio outcomes. The depolarizing field effect of the hydrogen bond vibrations at frequencies of 229 cm‑1 and 310 cm‑1 is found to agree well with the LST relationship. It is a convincing evidence to manifest the LO-TO splitting of hydrogen bonds in ice crystal. We attribute the two hydrogen bond peaks to the depolarization effect and apply this viewpoint to ordinary ice phase, ice Ih, which is difficult to analyse their vibration modes due to proton disorder.
Diagnostics of Circular Sawblade Vibration by Displacement Sensors
Přemysl Veselý
2012-06-01
Full Text Available The paper deals with problems of the circular sawblade vibration. In the introductory part, theoretical bases are summarized to determine the form of vibrations and critical and resonant rotational frequency. A diagnostic method is proposed for the direct measurement of amplitudes of a circular sawblade by displacement sensors with the subsequent Fast Fourier Transform (FFT analysis. This method with the spectral analysis of a signal in the time area makes possible to determine the size and shape of vibration of a circular sawblade with respect to usability/applicability under operational conditions. Unlike standard methods, when the sawblade is excited by external sources, natural vibrations are used such as disk deformations and the dynamic unbalance of a circular sawblade, effects of chucking/gripping and machine vibration and, last but not least, the disk and sawn wood interaction.
Prediction of silo-vibrations using a modified lambdameter
Jäckel, Stefan; Schünemann, Ralf; Mütze, Thomas; Peuker, Urs A.
2013-06-01
Predicting silo-vibrations is not yet universally possible but only to a very limited extent. A mechanism of excitation of silo vibrations can be found in oscillating shear stresses between the bulk solid and the inner silo wall, the so-called "wall-stick-slip" effect. So if this wall-stick-slip occurs during shear experiments in shear testers, the probability of silo-vibrations in silos will be high. However if there is no slip-stick effect observed, this will not consequently exclude silo-vibrations. The influences on a stable stick-slip were studied in wall friction experiments with a rotational shear tester and in a specially developed silo model based on a lambdameter. The examined parameters are normal stress, shear velocity, wall roughness and particle shape. Plastic pellets which are known to honk (PET, PA) and plastic pellets that do not honk (PE) are considered [1]. It is shown that the silo model based on a lambdameter is more suitable for initiation and measurement of stable wall-stick-slip of granular media than the conventional rotational shear tester. The industrial experiences in respect of silo vibrations are proved in the silo model for all tested types of plastic pellets. So, if the origin of silo vibrations is wall-stick-slip, the silo model based on a lambdameter gives a better opportunity for predicting silo vibrations. This paper gives a summary on the results obtained with the new method.