The Impact of Complex Forcing on the Viscous Torsional Vibration Damper's Work in the Crankshaft of the Rotating Combustion Engine

NASA Astrophysics Data System (ADS)

Jagiełowicz-Ryznar, C.

2016-12-01

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.

Vibration of high-voltage electric machines with rotors on rolling bearings

NASA Astrophysics Data System (ADS)

Shekyan, H. G.; Gevorgyan, A. V.

2018-04-01

The paper presents an investigation of vibrational activity of electric machines due to high-harmonic vibrational loadings. It is shown that the vibrational loadings experienced by bearings may result in the interruption of their normal operation and even take them out of action. Therefore, the values of the vibrational speed-up leading to high harmonics are factors determining the admissible dynamic loading on the bearings. In the paper, an attempt is made to consider the factors which result in origination of high harmonics and to illustrate methods for their smoothing.

A formulation of rotor-airframe coupling for design analysis of vibrations of helicopter airframes

NASA Technical Reports Server (NTRS)

Kvaternik, R. G.; Walton, W. C., Jr.

1982-01-01

A linear formulation of rotor airframe coupling intended for vibration analysis in airframe structural design is presented. The airframe is represented by a finite element analysis model; the rotor is represented by a general set of linear differential equations with periodic coefficients; and the connections between the rotor and airframe are specified through general linear equations of constraint. Coupling equations are applied to the rotor and airframe equations to produce one set of linear differential equations governing vibrations of the combined rotor airframe system. These equations are solved by the harmonic balance method for the system steady state vibrations. A feature of the solution process is the representation of the airframe in terms of forced responses calculated at the rotor harmonics of interest. A method based on matrix partitioning is worked out for quick recalculations of vibrations in design studies when only relatively few airframe members are varied. All relations are presented in forms suitable for direct computer implementation.

Field Balancing and Harmonic Vibration Suppression in Rigid AMB-Rotor Systems with Rotor Imbalances and Sensor Runout.

PubMed

Xu, Xiangbo; Chen, Shao

2015-08-31

Harmonic vibrations of high-speed rotors in momentum exchange devices are primary disturbances for attitude control of spacecraft. Active magnetic bearings (AMBs), offering the ability to control the AMB-rotor dynamic behaviors, are preferred in high-precision and micro-vibration applications, such as high-solution Earth observation satellites. However, undesirable harmonic displacements, currents, and vibrations also occur in the AMB-rotor system owing to the mixed rotor imbalances and sensor runout. To compensate the rotor imbalances and to suppress the harmonic vibrations, two control methods are presented. Firstly, a four degrees-of-freedom AMB-rotor model with the static imbalance, dynamic imbalance, and the sensor runout are described. Next, a synchronous current reduction approach with a variable-phase notch feedback is proposed, so that the rotor imbalances can be identified on-line through the analysis of the synchronous displacement relationships of the geometric, inertial, and rotational axes of the rotor. Then, the identified rotor imbalances, which can be represented at two prescribed balancing planes of the rotor, are compensated by discrete add-on weights whose masses are calculated in the vector form. Finally, a repetitive control algorithm is utilized to suppress the residual harmonic vibrations. The proposed field balancing and harmonic vibration suppression strategies are verified by simulations and experiments performed on a control moment gyro test rig with a rigid AMB-rotor system. Compared with existing methods, the proposed strategies do not require trial weights or an accurate model of the AMB-rotor system. Moreover, the harmonic displacements, currents, and vibrations can be well-attenuated simultaneously.

Field Balancing and Harmonic Vibration Suppression in Rigid AMB-Rotor Systems with Rotor Imbalances and Sensor Runout

PubMed Central

Xu, Xiangbo; Chen, Shao

2015-01-01

Harmonic vibrations of high-speed rotors in momentum exchange devices are primary disturbances for attitude control of spacecraft. Active magnetic bearings (AMBs), offering the ability to control the AMB-rotor dynamic behaviors, are preferred in high-precision and micro-vibration applications, such as high-solution Earth observation satellites. However, undesirable harmonic displacements, currents, and vibrations also occur in the AMB-rotor system owing to the mixed rotor imbalances and sensor runout. To compensate the rotor imbalances and to suppress the harmonic vibrations, two control methods are presented. Firstly, a four degrees-of-freedom AMB-rotor model with the static imbalance, dynamic imbalance, and the sensor runout are described. Next, a synchronous current reduction approach with a variable-phase notch feedback is proposed, so that the rotor imbalances can be identified on-line through the analysis of the synchronous displacement relationships of the geometric, inertial, and rotational axes of the rotor. Then, the identified rotor imbalances, which can be represented at two prescribed balancing planes of the rotor, are compensated by discrete add-on weights whose masses are calculated in the vector form. Finally, a repetitive control algorithm is utilized to suppress the residual harmonic vibrations. The proposed field balancing and harmonic vibration suppression strategies are verified by simulations and experiments performed on a control moment gyro test rig with a rigid AMB-rotor system. Compared with existing methods, the proposed strategies do not require trial weights or an accurate model of the AMB-rotor system. Moreover, the harmonic displacements, currents, and vibrations can be well-attenuated simultaneously. PMID:26334281

Analysis on Non-Resonance Standing Waves and Vibration Tracks of Strings

ERIC Educational Resources Information Center

Fang, Tian-Shen

2007-01-01

This paper presents an experimental technique to observe the vibration tracks of string standing waves. From the vibration tracks, we can analyse the vibration directions of harmonic waves. For the harmonic wave vibrations of strings, when the driving frequency f[subscript s] = Nf[subscript n] (N = 1, 2, 3, 4,...), both resonance and non-resonance…

The shift of harmonics with different initial vibrational states in the H{}_{2}^{+} molecular ion

NASA Astrophysics Data System (ADS)

Zhang, Jun; Pan, Xue-Fei; Xu, Tong-Tong; Liu, Xue-Shen

2017-05-01

Molecular high-order harmonic generation of H{}2+ and its isotopes is investigated by numerical simulations of the non-Born-Oppenheimer time-dependent Schrödinger equations. The general characteristic of the typical high-order harmonic generation (HHG) spectra for the H{}2+ molecule indicates that only the odd harmonics can be generated. Here we show that how the initial vibrational states and nuclear dynamics break down this standard characteristic, i.e. a redshift or blueshift of the harmonics appears. We investigate the effect of the initial vibrational states on the redshift or blueshift of the HHG spectrum under trapezoidal laser pulses. The ionization probability and time-frequency analysis are used to illustrate the physical mechanism of the shift of the harmonics. We also show the HHG spectra from the different isotopes of H2+ molecule with different initial vibrational states.

Health State Monitoring of Bladed Machinery with Crack Growth Detection in BFG Power Plant Using an Active Frequency Shift Spectral Correction Method

PubMed Central

Sun, Weifang; Yao, Bin; He, Yuchao; Zeng, Nianyin; He, Wangpeng

2017-01-01

Power generation using waste-gas is an effective and green way to reduce the emission of the harmful blast furnace gas (BFG) in pig-iron producing industry. Condition monitoring of mechanical structures in the BFG power plant is of vital importance to guarantee their safety and efficient operations. In this paper, we describe the detection of crack growth of bladed machinery in the BFG power plant via vibration measurement combined with an enhanced spectral correction technique. This technique enables high-precision identification of amplitude, frequency, and phase information (the harmonic information) belonging to deterministic harmonic components within the vibration signals. Rather than deriving all harmonic information using neighboring spectral bins in the fast Fourier transform spectrum, this proposed active frequency shift spectral correction method makes use of some interpolated Fourier spectral bins and has a better noise-resisting capacity. We demonstrate that the identified harmonic information via the proposed method is of suppressed numerical error when the same level of noises is presented in the vibration signal, even in comparison with a Hanning-window-based correction method. With the proposed method, we investigated vibration signals collected from a centrifugal compressor. Spectral information of harmonic tones, related to the fundamental working frequency of the centrifugal compressor, is corrected. The extracted spectral information indicates the ongoing development of an impeller blade crack that occurred in the centrifugal compressor. This method proves to be a promising alternative to identify blade cracks at early stages. PMID:28792453

Non-contact defect diagnostics in Cz-Si wafers using resonance ultrasonic vibrations

NASA Astrophysics Data System (ADS)

Belyaev, A.; Kochelap, V. A.; Tarasov, I.; Ostapenko, S.

2001-01-01

A new resonance effect of generation of sub-harmonic acoustic vibrations was applied to characterize defects in as-grown and processed Cz-Si wafers. Ultrasonic vibrations were generated into standard 8″ wafers using an external ultrasonic transducer and their amplitude recorded in a non-contact mode using a scanning acoustic probe. By tuning the frequency, f, of the transducer we observed generation of intense sub-harmonic acoustic mode ("whistle" or w-mode) with f/2 frequency. The characteristics of the w-mode-amplitude dependence, frequency scans, spatial distribution allow a clear distinction versus harmonic vibrations of the same wafer. The origin of sub-harmonic vibrations observed on 8″ Cz-Si wafers is attributed to a parametric resonance of flexural vibrations in thin silicon circular plates. We present evidence that "whistle" effect shows a strong dependence on the wafer's growth and processing history and can be used for quality assurance purposes.

Coupled rotor/airframe vibration analysis

NASA Technical Reports Server (NTRS)

Sopher, R.; Studwell, R. E.; Cassarino, S.; Kottapalli, S. B. R.

1982-01-01

A coupled rotor/airframe vibration analysis developed as a design tool for predicting helicopter vibrations and a research tool to quantify the effects of structural properties, aerodynamic interactions, and vibration reduction devices on vehicle vibration levels is described. The analysis consists of a base program utilizing an impedance matching technique to represent the coupled rotor/airframe dynamics of the system supported by inputs from several external programs supplying sophisticated rotor and airframe aerodynamic and structural dynamic representation. The theoretical background, computer program capabilities and limited correlation results are presented in this report. Correlation results using scale model wind tunnel results show that the analysis can adequately predict trends of vibration variations with airspeed and higher harmonic control effects. Predictions of absolute values of vibration levels were found to be very sensitive to modal characteristics and results were not representative of measured values.

Vibration and acoustic noise emitted by dry-type air-core reactors under PWM voltage excitation

NASA Astrophysics Data System (ADS)

Li, Jingsong; Wang, Shanming; Hong, Jianfeng; Yang, Zhanlu; Jiang, Shengqian; Xia, Shichong

2018-05-01

According to coupling way between the magnetic field and the structural order, structure mode is discussed by engaging finite element (FE) method and both natural frequency and modal shape for a dry-type air-core reactor (DAR) are obtained in this paper. On the basis of harmonic response analysis, electromagnetic force under PWM (Pulse Width Modulation) voltage excitation is mapped with the structure mesh, the vibration spectrum is gained and the consequences represents that the whole structure vibration predominates in the radial direction, with less axial vibration. Referring to the test standard of reactor noise, the rules of emitted noise of the DAR are measured and analyzed at chosen switching frequency matches the sample resonant frequency and the methods of active vibration and noise reduction are put forward. Finally, the low acoustic noise emission of a prototype DAR is verified by measurement.

Rhythmic crowd bobbing on a grandstand simulator

NASA Astrophysics Data System (ADS)

Comer, A. J.; Blakeborough, A.; Williams, M. S.

2013-01-01

It is widely accepted that concerted human activity such as bouncing or bobbing can excite cantilever grandstands. Crowd coordination can be unwitting and may be exacerbated by structural motion caused by resonant structural response. This is an area of uncertainty in the design and analysis of modern grandstands. This paper presents experimental measurement and analysis of rhythmic crowd bobbing loads obtained from tests on a grandstand simulator with two distinct support conditions; (a) rigid, and; (b) flexible. It was found that significant structural vibration at the bobbing frequency did not increase the effective bobbing load. Structural motion at the bobbing frequency caused a reduction in the dynamic load factor (DLF) at the frequency of the second harmonic while those at the first and third harmonics were unaffected. Two plausible reasons for this are: (a) the bobbing group were unable to supply significant energy to the system at the frequency of the second harmonic; (b) the bobbing group altered their bobbing style to reduce the response of the grandstand simulator. It was deduced that the bobbing group did not absorb energy from the dynamic system. Furthermore, dynamic load factors for groups of test subjects bobbing on a rigid structure were typically greater than those of synthesised groups derived from individuals bobbing alone, possibly due to group effects such as audio and visual stimuli from neighbouring test subjects. Last, the vibration levels experienced by the test subjects appear to be below levels likely to cause discomfort. This is to be expected as the test subjects were themselves controlling the magnitude and duration of vibration for the bobbing tests considered.

The forced vibration of one-dimensional multi-coupled periodic structures: An application to finite element analysis

NASA Astrophysics Data System (ADS)

Mead, Denys J.

2009-01-01

A general theory for the forced vibration of multi-coupled one-dimensional periodic structures is presented as a sequel to a much earlier general theory for free vibration. Starting from the dynamic stiffness matrix of a single multi-coupled periodic element, it derives matrix equations for the magnitudes of the characteristic free waves excited in the whole structure by prescribed harmonic forces and/or displacements acting at a single periodic junction. The semi-infinite periodic system excited at its end is first analysed to provide the basis for analysing doubly infinite and finite periodic systems. In each case, total responses are found by considering just one periodic element. An already-known method of reducing the size of the computational problem is reexamined, expanded and extended in detail, involving reduction of the dynamic stiffness matrix of the periodic element through a wave-coordinate transformation. Use of the theory is illustrated in a combined periodic structure+finite element analysis of the forced harmonic in-plane motion of a uniform flat plate. Excellent agreement between the computed low-frequency responses and those predicted by simple engineering theories validates the detailed formulations of the paper. The primary purpose of the paper is not towards a specific application but to present a systematic and coherent forced vibration theory, carefully linked with the existing free-wave theory.

The Green's matrix and the boundary integral equations for analysis of time-harmonic dynamics of elastic helical springs.

PubMed

Sorokin, Sergey V

2011-03-01

Helical springs serve as vibration isolators in virtually any suspension system. Various exact and approximate methods may be employed to determine the eigenfrequencies of vibrations of these structural elements and their dynamic transfer functions. The method of boundary integral equations is a meaningful alternative to obtain exact solutions of problems of the time-harmonic dynamics of elastic springs in the framework of Bernoulli-Euler beam theory. In this paper, the derivations of the Green's matrix, of the Somigliana's identities, and of the boundary integral equations are presented. The vibrational power transmission in an infinitely long spring is analyzed by means of the Green's matrix. The eigenfrequencies and the dynamic transfer functions are found by solving the boundary integral equations. In the course of analysis, the essential features and advantages of the method of boundary integral equations are highlighted. The reported analytical results may be used to study the time-harmonic motion in any wave guide governed by a system of linear differential equations in a single spatial coordinate along its axis. © 2011 Acoustical Society of America

Generations of even-order harmonics from vibrating H2+ and T2+ in the rising and falling parts of the laser field

NASA Astrophysics Data System (ADS)

Feng, Liqiang; Kapteyn, Henry J.; Feng, April Y.

2018-04-01

The generations of the even-order harmonics from H2+ and one of its isotope T2+ have been theoretically investigated beyond the Born-Oppenheimer approximation. Normally, the high-order harmonic generation (HHG) only contains odd-order harmonics for the orbital symmetry along the direction of laser polarization. Here, we showed that due to asymmetric harmonic emission (asymmetric half-wave profile), the even-order harmonics can be generated in the rising and the falling part of the laser field. In detail, in the lower initial vibrational state, the even-order harmonics main come from the falling part of the laser field; while as the initial vibrational state increases, the identified even-order harmonics in the falling part of the laser field are decreased; while some other even-order harmonics coming from the rising part of the laser field can be produced. The interesting phenomena have been proved through studying the spatial distributions and the time profiles of the HHG.

A combined dynamic analysis method for geometrically nonlinear vibration isolators with elastic rings

NASA Astrophysics Data System (ADS)

Hu, Zhan; Zheng, Gangtie

2016-08-01

A combined analysis method is developed in the present paper for studying the dynamic properties of a type of geometrically nonlinear vibration isolator, which is composed of push-pull configuration rings. This method combines the geometrically nonlinear theory of curved beams and the Harmonic Balance Method to overcome the difficulty in calculating the vibration and vibration transmissibility under large deformations of the ring structure. Using the proposed method, nonlinear dynamic behaviors of this isolator, such as the lock situation due to the coulomb damping and the usual jump resulting from the nonlinear stiffness, can be investigated. Numerical solutions based on the primary harmonic balance are first verified by direct integration results. Then, the whole procedure of this combined analysis method is demonstrated and validated by slowly sinusoidal sweeping experiments with different amplitudes of the base excitation. Both numerical and experimental results indicate that this type of isolator behaves as a hardening spring with increasing amplitude of the base excitation, which makes it suitable for isolating both steady-state vibrations and transient shocks.

Mapping quadrupole collectivity in the Cd isotopes: The breakdown of harmonic vibrational motion

NASA Astrophysics Data System (ADS)

Garrett, P. E.; Green, K. L.; Bangay, J.; Varela, A. Diaz; Sumithrarachchi, C. S.; Austin, R. A. E.; Ball, G. C.; Bandyopadhyay, D. S.; Bianco, L.; Colosimo, S.; Cross, D. S.; Demand, G. A.; Finlay, P.; Garnsworthy, A. B.; Grinyer, G. F.; Hackman, G.; Kulp, W. D.; Leach, K. G.; Morton, A. C.; Orce, J. N.; Pearson, C. J.; Phillips, A. A.; Schumaker, M. A.; Svensson, C. E.; Triambak, S.; Wong, J.; Wood, J. L.; Yates, S. W.

2011-10-01

The stable Cd isotopes have long been used as paradigms for spherical vibrational motion. Extensive investigations with in-beam γ spectroscopy have resulted in very-well-established level schemes, including many lifetimes or lifetime limits. A programme has been initiated to complement these studies with very-high-statistics β decay using the 8π spectrometer at the TRIUMF radioactive beam facility. The decays of 112In and 112Ag have been studied with an emphasis on the observation of, or the placement of stringent limits on, low-energy branches between potential multi-phonon levels. A lack of suitable 0+ or 2+ three-phonon candidates has been revealed. Further, the sum of the B(E2) strength from spin 0+ and 2+ states up to 3 MeV in excitation energy to the assigned two-phonon levels falls far short of the harmonic-vibrational expectations. This lack of strength points to the failing of collective models based on vibrational phonon structures.

A structural and vibrational study on the first condensed borosulfate K5[B(SO4)4] by using the FTIR-Raman spectra and DFT calculations

NASA Astrophysics Data System (ADS)

Höppe, Henning Alfred; Kazmierczak, Karolina; Romano, Elida; Brandán, Silvia Antonia

2013-04-01

The first borosulfate, K5[B(SO4)4] (recently synthesized by Henning A. Höppe, Karolina Kazmierczak, Michael Daub, Katharina Förg, Franziska Fuchs, Harald Hillebrecht, 2012) was characterized by infrared and Raman spectroscopies. Density functional theory (DFT) calculations were used to study the structure and vibrational properties of the compound. Employing the B3P86 and B3LYP levels of theory, the molecular structures of the compound were theoretically determined in gas phase and the harmonic vibrational frequencies were evaluated at the same levels. The calculated harmonic vibrational frequencies for the borosulfate compound are consistent with the experimental IR and Raman spectra. These calculations gave us a precise knowledge of the normal modes of vibration taking into account the type of coordination adopted by sulfate groups of this compound as ligands with C3v and C2v symmetries. A complete assignment of all the observed bands in the IR and Raman spectra for K5[B(SO4)4] was performed. Here, the infrared and Raman spectra of K5[B(SO4)4] were interpreted, discussed and completely assigned. The nature of the Ksbnd O, Ksbnd S, Bsbnd O, and Ssbnd O bonds and the topological properties of the compound were investigated and analyzed by means of Natural Bond Order (NBO) and Bader's Atoms in Molecules theory (AIM), respectively.

Vibrational spectroscopy investigation using ab initio and density functional theory analysis on the structure of 5-chloro-10-oxa-3-thia-tricyclo[5.2.1.0 1,5]dec-8-ene-3,3-dioxide

NASA Astrophysics Data System (ADS)

Arslan, Hakan; Demircan, Aydın; Göktürk, Ersen

2008-01-01

The IR spectra of 5-chloro-10-oxa-3-thia-tricyclo[5.2.1.0 1,5]dec-8-ene-3,3-dioxide (COTDO) has been recorded in the region 4000-525 cm -1. The optimized molecular geometry, frequency and intensity of the vibrational bands of COTDO in the ground state has been calculated using the Hartree-Fock and density functional using Becke's three-parameter hybrid method with the Lee, Yang, and Parr correlation functional methods with 6-31G(d,p) and 6-311G(d,p) basis sets. The harmonic vibrational frequencies were calculated and the scaled values have been compared with experimental IR spectra. The calculated geometrical parameters and harmonic vibrations are predicted in a very good agreement with the experimental data. The theoretical vibrational spectra of the title compound were interpreted by means of potential energy distributions (PEDs) using VEDA 4 program. With the help of this modern technique we were able to complete the assignment of the vibrational spectra of the title compound.

Ethylenediammonium dication: H-bonded complexes with terephthalate, chloroacetate, phosphite, selenite and sulfamate anions. Detailed vibrational spectroscopic and theoretical studies of ethylenediammonium terephthalate

NASA Astrophysics Data System (ADS)

Marchewka, M. K.; Drozd, M.

2012-12-01

Crystalline complexes between ethylenediammonium dication and terephthalate, chloroacetate, phosphite, selenite and sulfamate anions were obtained by slow evaporation from water solution method. Room temperature powder infrared and Raman measurements were carried out. For ethylenediammonium terephthalate theoretical calculations of structure were performed by two ways: ab-initio HF and semiempirical PM3. In this case the PM3 method gave more accurate structure (closer to X-ray results). The additional PM3 calculations of vibrational spectra were performed. On the basis theoretical approach and earlier vibrational studies of similar compounds the vibrational assignments for observed bands have been proposed. All compounds were checked for second harmonic generation (SHG).

Ab initio molecular orbital calculations on the associated complexes of lithium cyanide with ammonia

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

Mohandas, P.; Shivaglal, M.C.; Chandrasekhar, J.

Ab initio molecular orbital (MO) calculations with the 3-21G and 6-31G basis sets are carried out on a series of complexes of NH{sub 3} with Li{sup +}, C{triple_bond}N{sup -}, LiCN, and its isomer LiNC. The BSSE-corrected interaction energies, geometrical parameters, internal force constants, and harmonic vibrational frequencies are evaluated for 15 species. Complexes with trifurcated (C{sub 3v}) structures are calculated to be saddle points on the potential energy surfaces and have one imaginary frequency each. Calculated energies, geometrical parameters, internal force constants, and harmonic vibrational frequencies of the various species considered are discussed in terms of the nature of associationmore » of LiCN with ammonia. The vibrational frequencies of the relevant complexed species are compared with the experimental frequencies reported earlier for solutions of lithium cyanide in liquid ammonia. 40 refs., 1 fig., 4 tabs.« less

Testing a simple control law to reduce broadband frequency harmonic vibrations using semi-active tuned mass dampers

NASA Astrophysics Data System (ADS)

Moutinho, Carlos

2015-05-01

This paper is focused on the control problems related to semi-active tuned mass dampers (TMDs) used to reduce harmonic vibrations, specially involving civil structures. A simplified version of the phase control law is derived and its effectiveness is investigated and evaluated. The objective is to improve the functioning of control systems of this type by simplifying the measurement process and reducing the number of variables involved, making the control system more feasible and reliable. Because the control law is of ON/OFF type, combined with appropriate trigger conditions, the activity of the actuation system may be significantly reduced, which may be of few seconds a day in many practical cases, increasing the durability of the device and reducing its maintenance. Moreover, due to the ability of the control system to command the motion of the inertial mass, the semi-active TMD is relatively insensitive to its initial tuning, resulting in the capability of self-tuning and in the possibility of controlling several vibration modes of a structure over a significant broadband frequency.

Electronic structure investigation of neutral titanium oxide molecules TixOy

NASA Astrophysics Data System (ADS)

Jeong, K. S.; Chang, Ch; Sedlmayr, E.; Sülzle, D.

2000-09-01

Electronic and structural properties of energetically low-lying isomers of isolated TixOy (x = 1-6, y = 1-12) molecular systems have been investigated by density functional theoretical methods. A variety of stationary points are thoroughly characterized. We report total cluster energies, equilibrium geometries and harmonic vibrational wavenumbers.

Modeling Stretching Modes of Common Organic Molecules with the Quantum Mechanical Harmonic Oscillator: An Undergraduate Vibrational Spectroscopy Laboratory Exercise

ERIC Educational Resources Information Center

Parnis, J. Mark; Thompson, Matthew G. K.

2004-01-01

An introductory undergraduate physical organic chemistry exercise that introduces the harmonic oscillator's use in vibrational spectroscopy is developed. The analysis and modeling exercise begins with the students calculating the stretching modes of common organic molecules with the help of the quantum mechanical harmonic oscillator (QMHO) model.

Optimum design of a novel pounding tuned mass damper under harmonic excitation

NASA Astrophysics Data System (ADS)

Wang, Wenxi; Hua, Xugang; Wang, Xiuyong; Chen, Zhengqing; Song, Gangbing

2017-05-01

In this paper, a novel pounding tuned mass damper (PTMD) utilizing pounding damping is proposed to reduce structural vibration by increasing the damping ratio of a lightly damped structure. The pounding boundary covered by viscoelastic material is fixed right next to the tuned mass when the spring-mass system is in the equilibrium position. The dynamic properties of the proposed PTMD, including the natural frequency and the equivalent damping ratio, are derived theoretically. Moreover, the numerical simulation method by using an impact force model to study the PTMD is proposed and validated by pounding experiments. To minimize the maximum dynamic magnification factor under harmonic excitations, an optimum design of the PTMD is developed. Finally, the optimal PTMD is implemented to control a lightly damped frame structure. A comparison of experimental and simulated results reveals that the proposed impact force model can accurately model the pounding force. Furthermore, the proposed PTMD is effective to control the vibration in a wide frequency range, as demonstrated experimentally.

Sound-structure interaction analysis of an infinite-long cylindrical shell submerged in a quarter water domain and subject to a line-distributed harmonic excitation

NASA Astrophysics Data System (ADS)

Guo, Wenjie; Li, Tianyun; Zhu, Xiang; Miao, Yuyue

2018-05-01

The sound-structure coupling problem of a cylindrical shell submerged in a quarter water domain is studied. A semi-analytical method based on the double wave reflection method and the Graf's addition theorem is proposed to solve the vibration and acoustic radiation of an infinite cylindrical shell excited by an axially uniform harmonic line force, in which the acoustic boundary conditions consist of a free surface and a vertical rigid surface. The influences of the complex acoustic boundary conditions on the vibration and acoustic radiation of the cylindrical shell are discussed. It is found that the complex acoustic boundary has crucial influence on the vibration of the cylindrical shell when the cylindrical shell approaches the boundary, and the influence tends to vanish when the distances between the cylindrical shell and the boundaries exceed certain values. However, the influence of the complex acoustic boundary on the far-field sound pressure of the cylindrical shell cannot be ignored. The far-field acoustic directivity of the cylindrical shell varies with the distances between the cylindrical shell and the boundaries, besides the driving frequency. The work provides more understanding on the vibration and acoustic radiation behaviors of cylindrical shells with complex acoustic boundary conditions.

Compressive Sensing of Roller Bearing Faults via Harmonic Detection from Under-Sampled Vibration Signals

PubMed Central

Tang, Gang; Hou, Wei; Wang, Huaqing; Luo, Ganggang; Ma, Jianwei

2015-01-01

The Shannon sampling principle requires substantial amounts of data to ensure the accuracy of on-line monitoring of roller bearing fault signals. Challenges are often encountered as a result of the cumbersome data monitoring, thus a novel method focused on compressed vibration signals for detecting roller bearing faults is developed in this study. Considering that harmonics often represent the fault characteristic frequencies in vibration signals, a compressive sensing frame of characteristic harmonics is proposed to detect bearing faults. A compressed vibration signal is first acquired from a sensing matrix with information preserved through a well-designed sampling strategy. A reconstruction process of the under-sampled vibration signal is then pursued as attempts are conducted to detect the characteristic harmonics from sparse measurements through a compressive matching pursuit strategy. In the proposed method bearing fault features depend on the existence of characteristic harmonics, as typically detected directly from compressed data far before reconstruction completion. The process of sampling and detection may then be performed simultaneously without complete recovery of the under-sampled signals. The effectiveness of the proposed method is validated by simulations and experiments. PMID:26473858

Vibrational spectroscopy of (SO4(2-)).(H2O)n clusters, n=1-5: harmonic and anharmonic calculations and experiment.

PubMed

Miller, Yifat; Chaban, Galina M; Zhou, Jia; Asmis, Knut R; Neumark, Daniel M; Gerber, R Benny

2007-09-07

The vibrational spectroscopy of (SO4(2-)).(H2O)n is studied by theoretical calculations for n=1-5, and the results are compared with experiments for n=3-5. The calculations use both ab initio MP2 and DFT/B3LYP potential energy surfaces. Both harmonic and anharmonic calculations are reported, the latter with the CC-VSCF method. The main findings are the following: (1) With one exception (H2O bending mode), the anharmonicity of the observed transitions, all in the experimental window of 540-1850 cm(-1), is negligible. The computed anharmonic coupling suggests that intramolecular vibrational redistribution does not play any role for the observed linewidths. (2) Comparison with experiment at the harmonic level of computed fundamental frequencies indicates that MP2 is significantly more accurate than DFT/B3LYP for these systems. (3) Strong anharmonic effects are, however, calculated for numerous transitions of these systems, which are outside the present observation window. These include fundamentals as well as combination modes. (4) Combination modes for the n=1 and n=2 clusters are computed. Several relatively strong combination transitions are predicted. These show strong anharmonic effects. (5) An interesting effect of the zero point energy (ZPE) on structure is found for (SO4(2-)).(H2O)(5): The global minimum of the potential energy corresponds to a C(s) structure, but with incorporation of ZPE the lowest energy structure is C2v, in accordance with experiment. (6) No stable structures were found for (OH-).(HSO4-).(H2O)n, for n

Vibrational spectroscopy of (SO42-).(H2O)n clusters, n=1-5: Harmonic and anharmonic calculations and experiment

NASA Astrophysics Data System (ADS)

Miller, Yifat; Chaban, Galina M.; Zhou, Jia; Asmis, Knut R.; Neumark, Daniel M.; Benny Gerber, R.

2007-09-01

The vibrational spectroscopy of (SO42-)•(H2O)n is studied by theoretical calculations for n =1-5, and the results are compared with experiments for n =3-5. The calculations use both ab initio MP2 and DFT/B3LYP potential energy surfaces. Both harmonic and anharmonic calculations are reported, the latter with the CC-VSCF method. The main findings are the following: (1) With one exception (H2O bending mode), the anharmonicity of the observed transitions, all in the experimental window of 540-1850cm-1, is negligible. The computed anharmonic coupling suggests that intramolecular vibrational redistribution does not play any role for the observed linewidths. (2) Comparison with experiment at the harmonic level of computed fundamental frequencies indicates that MP2 is significantly more accurate than DFT/B3LYP for these systems. (3) Strong anharmonic effects are, however, calculated for numerous transitions of these systems, which are outside the present observation window. These include fundamentals as well as combination modes. (4) Combination modes for the n=1 and n =2 clusters are computed. Several relatively strong combination transitions are predicted. These show strong anharmonic effects. (5) An interesting effect of the zero point energy (ZPE) on structure is found for (SO42-)•(H2O)5: The global minimum of the potential energy corresponds to a Cs structure, but with incorporation of ZPE the lowest energy structure is C2v, in accordance with experiment. (6) No stable structures were found for (OH-)•(HSO4-)•(H2O)n, for n ⩽5.

Spectroscopy of Vibrational States in Diatomic Iodine Molecules

NASA Astrophysics Data System (ADS)

Mulholland, Mary; Harrill, Charles H.; Smith, R. Seth

2015-04-01

This project is focused on understanding the vibrational structure of iodine, which is a homonuclear diatomic molecule. A 20 mW, 532 nm cw diode laser was used to selectively excite neutral iodine molecules to a higher energy electronic state. By performing spectroscopy on the transitions from this state to a lower energy electronic state, the data only showed those vibrational bands which connect the two electronic states. Since a number of vibrational levels are populated in the higher energy electronic state, the transitions to all of the allowed vibrational levels in the lower energy electronic state provided sufficient data to determine the vibrational structures of both states. Emission spectra were collected with an Ocean Optics USB4000 Compact CCD Spectrometer. The spectrometer had a range of 500 - 770 nm with a resolution of approximately 0.5 nm and was sensitive enough to resolve the vibrational states in diatomic iodine molecules. The results were compared to a simple harmonic oscillator model.

Ethylenediammonium dication: H-bonded complexes with terephthalate, chloroacetate, phosphite, selenite and sulfamate anions. Detailed vibrational spectroscopic and theoretical studies of ethylenediammonium terephthalate.

PubMed

Marchewka, M K; Drozd, M

2012-12-01

Crystalline complexes between ethylenediammonium dication and terephthalate, chloroacetate, phosphite, selenite and sulfamate anions were obtained by slow evaporation from water solution method. Room temperature powder infrared and Raman measurements were carried out. For ethylenediammonium terephthalate theoretical calculations of structure were performed by two ways: ab-initio HF and semiempirical PM3. In this case the PM3 method gave more accurate structure (closer to X-ray results). The additional PM3 calculations of vibrational spectra were performed. On the basis theoretical approach and earlier vibrational studies of similar compounds the vibrational assignments for observed bands have been proposed. All compounds were checked for second harmonic generation (SHG). Copyright © 2012 Elsevier B.V. All rights reserved.

Active control of the forced and transient response of a finite beam. M.S. Thesis

NASA Technical Reports Server (NTRS)

Post, John T.

1990-01-01

Structural vibrations from a point force are modelled on a finite beam. This research explores the theoretical limit on controlling beam vibrations utilizing another point source as an active controller. Three different types of excitation are considered, harmonic, random, and transient. For harmonic excitation, control over the entire beam length is possible only when the excitation frequency is near a resonant frequency of the beam. Control over a subregion may be obtained even between resonant frequencies at the cost of increasing the vibration outside of the control region. For random excitation, integrating the expected value of the displacement squared over the required interval, is shown to yield the identical cost function as obtained by integrating the cost function for harmonic excitation over all excitation frequencies. As a result, it is always possible to reduce the cost function for random excitation whether controlling the entire beam or just a subregion, without ever increasing the vibration outside the region in which control is desired. The last type of excitation considered is a single, transient pulse. The form of the controller is specified as either one or two delayed pulses, thus constraining the controller to be casual. The best possible control is examined while varying the region of control and the controller location. It is found that control is always possible using either one or two control pulses.

Structural, electronic and vibrational properties of lanthanide monophosphide at high pressure

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

Panchal, J. M., E-mail: amitjignesh@yahoo.co.in; Department of Physics, University School of Sciences, Gujarat University, Ahmedabad 380009, Gujarat; Joshi, Mitesh

2016-05-06

A first-principles plane wave self-consistent method with the ultra-soft-pseudopotential scheme in the framework of the density functional theory (DFT) is performed to study structural, electronic and vibrational properties of LaP for Rock-salt (NaCl/Bl) and Cesium-chloride (CsCl/B2) phases. The instability of Rock-salt (NaCl/Bl) phases around the transition is discussed. Conclusions based on electronic energy band structure, density of state, phonon dispersion and phonon density of states in both phases are outlined. The calculated results are consistence and confirm the successful applicability of quasi-harmonic phonon theory for structural instability studies for the alloys.

Analysis of Vibrational Harmonic Response for Printing Double-Sheet Detecting System via ANSYS

NASA Astrophysics Data System (ADS)

Guo, Qiang; Cai, Ji-Fei; Wang, Yan; Zhang, Yang

In order to explore the influence of the harmonic response of system vibration upon the stability of the double-sheet detector system, the mathematical model of vibrational system is established via the mechanical dynamic theory. Vibrational system of double-sheet detector is studied by theoretical modeling, and the dynamic simulation to obtain the amplitude/phase frequency response curve of the system based on ANSYS is completed to make a comparison with the theoretical results. It is shown that the theoretical value is basically consistent with that calculated through ANSYS. Conclusion vibrational characteristics of double-sheet detection system is obtained quickly and accurately, and propound solving measures by some crucial factors, such as the harmonic load, mass and stiffness, which will affect the vibration of the system, contribute to the finite element method is applied to the complex multiple-degree-of-freedom system.

Application of higher harmonic blade feathering on the OH-6A helicopter for vibration reduction

NASA Technical Reports Server (NTRS)

Straub, F. K.; Byrns, E. V., Jr.

1986-01-01

The design, implementation, and flight test results of higher harmonic blade feathering for vibration reduction on the OH-6A helicopter are described. The higher harmonic control (HHC) system superimposes fourth harmonic inputs upon the stationary swashplate. These inputs are transformed into 3P, 4P and 5P blade feathering angles. This results in modified blade loads and reduced fuselage vibrations. The primary elements of this adaptive vibration suppression system are: (1) acceleration transducers sensing the vibratory response of the fuselage; (2) a higher harmonic blade pitch actuator system; (3) a flightworthy microcomputer, incorporating the algorithm for reducing vibrations, and (4) a signal conditioning system, interfacing between the sensors, the microcomputer and the HHC actuators. The program consisted of three distinct phases. First, the HHC system was designed and implemented on the MDHC OH-6A helicopter. Then, the open loop, or manual controlled, flight tests were performed, and finally, the closed loop adaptive control system was tested. In 1983, one portion of the closed loop testing was performed, and in 1984, additional closed loop tests were conducted with improved software. With the HHC system engaged, the 4P pilot seat vibration levels were significantly lower than the baseline ON-6A levels. Moreover, the system did not adversely affect blade loads or helicopter performance. In conclusion, this successful proof of concept project demonstrated HHC to be a viable vibration suppression mechanism.

Forced responses on a radial turbine with nozzle guide vanes

NASA Astrophysics Data System (ADS)

Liu, Yixiong; Yang, Ce; Ma, Chaochen; Lao, DaZhong

2014-04-01

Radial turbines with nozzle guide vanes are widely used in various size turbochargers. However, due to the interferences with guide vanes, the blades of impellers are exposed to intense unsteady aerodynamic excitations, which cause blade vibrations and lead to high cycle failures (HCF). Moreover, the harmonic resonance in some frequency regions are unavoidable due to the wide operation conditions. Aiming to achieve a detail insight into vibration characteristics of radial flow turbine, a numerical method based on fluid structure interaction (FSI) is presented. Firstly, the unsteady aerodynamic loads are determined by computational fluid dynamics (CFD). And the fluctuating pressures are transformed from time domain to frequency domain by fast Fourier-transform (FFT). Then, the entire rotor model is adopted to analyze frequencies and mode shapes considering mistuning in finite element (FE) method. Meanwhile, harmonic analyses, applying the pressure fluctuation from CFD, are conducted to investigate the impeller vibration behavior and blade forced response in frequency domain. The prediction of the vibration dynamic stress shows acceptable agreement to the blade actual damage in consistent tendency.

The harmonic oscillator and nuclear physics

NASA Technical Reports Server (NTRS)

Rowe, D. J.

1993-01-01

The three-dimensional harmonic oscillator plays a central role in nuclear physics. It provides the underlying structure of the independent-particle shell model and gives rise to the dynamical group structures on which models of nuclear collective motion are based. It is shown that the three-dimensional harmonic oscillator features a rich variety of coherent states, including vibrations of the monopole, dipole, and quadrupole types, and rotations of the rigid flow, vortex flow, and irrotational flow types. Nuclear collective states exhibit all of these flows. It is also shown that the coherent state representations, which have their origins in applications to the dynamical groups of the simple harmonic oscillator, can be extended to vector coherent state representations with a much wider range of applicability. As a result, coherent state theory and vector coherent state theory become powerful tools in the application of algebraic methods in physics.

A new potential energy surface for vibration-vibration coupling in HF-HF collisions. Formulation and quantal scattering calculations

NASA Astrophysics Data System (ADS)

Schwenke, David W.; Truhlar, Donald G.

1988-04-01

We present new ab initio calculations of the HF-HF interaction potential for the case where both molecules are simultaneously displaced from their equilibrium internuclear distance. These and previous ab initio calculations are then fit to a new analytic representation which is designed to be efficient to evaluate and to provide an especially faithful account of the forces along the vibrational coordinates. We use the new potential for two sets of quantal scattering calculations for collisions in three dimensions with total angular momentum zero. First we test that the angular harmonic representation of the anisotropy is adequate by comparing quantal rigid rotator calculations to those carried out for potentials involving higher angular harmonics and for which the expansion in angular harmonics is systematically increased to convergence. Then we carry out large-scale quantal calculations of vibration-vibration energy transfer including the coupling of both sets of vibrational and rotational coordinates. These calculations indicate that significant rotational energy transfer accompanies the vibration-to-vibration energy transfer process.

Ab initio and DFT studies of the structure and vibrational spectra of anhydrous caffeine

NASA Astrophysics Data System (ADS)

Srivastava, Santosh K.; Singh, Vipin B.

2013-11-01

Vibrational spectra and molecular structure of anhydrous caffeine have been systematically investigated by second order Moller-Plesset (MP2) perturbation theory and density functional theory (DFT) calculations. Vibrational assignments have been made and many previous ambiguous assignments in IR and Raman spectra are amended. The calculated DFT frequencies and intensities at B3LYP/6-311++G(2d,2p) level, were found to be in better agreement with the experimental values. It was found that DFT with B3LYP functional predicts harmonic vibrational wave numbers more close to experimentally observed value when it was performed on MP2 optimized geometry rather than DFT geometry. The calculated TD-DFT vertical excitation electronic energies of the valence excited states of anhydrous caffeine are found to be in consonance to the experimental absorption peaks.

Investigation of Student Reasoning about Harmonic Motions

NASA Astrophysics Data System (ADS)

Tongnopparat, N.; Poonyawatpornkul, J.; Wattanakasiwich, P.

This study aimed to investigate student reasoning about harmonic oscillations. We conducted a semi-structured interview based on three situations of harmonic motions—(1) a mass attaching to spring and horizontally oscillating without damping, (2) the same situation but vertically oscillating and (3) a mass attaching to spring and oscillating in viscous liquid. Forty-five second-year students taking a vibrations and wave course at Chiang Mai University, Thailand participated in a fifteen-minute interview, which was video-recorded. The videos were transcribed and analyzed by three physics instructors. As results, we found that most students had misconceptions about angular frequency and energy mostly in the second and third situations.

Vibrational spectra of water solutions of azoles from QM/MM calculations: effects of solvation.

PubMed

Tanzi, Luana; Ramondo, Fabio; Guidoni, Leonardo

2012-10-18

Using microsolvation models and mixed quantum/classical ab initio molecular dynamics simulations, we investigate the vibrational properties of two azoles in water solution: pyrazole and oxazole. The effects of the water-azole hydrogen bonding are rationalized by an extensive comparison between structural parameters and harmonic frequencies obtained by microsolvation models. Following the effective normal-mode analysis introduced by Martinez et al. [Martinez et al., J. Chem. Phys. 2006, 125, 144106], we identify the vibrational frequencies of the solutes using the decomposition of the vibrational density of states of the gas phase and solution dynamics. The calculated shifts from gas phase to solution are fairly in agreement with the available experimental data.

Single-order laser high harmonics in XUV for ultrafast photoelectron spectroscopy of molecular wavepacket dynamics.

PubMed

Fushitani, Mizuho; Hishikawa, Akiyoshi

2016-11-01

We present applications of extreme ultraviolet (XUV) single-order laser harmonics to gas-phase ultrafast photoelectron spectroscopy. Ultrashort XUV pulses at 80 nm are obtained as the 5th order harmonics of the fundamental laser at 400 nm by using Xe or Kr as the nonlinear medium and separated from other harmonic orders by using an indium foil. The single-order laser harmonics is applied for real-time probing of vibrational wavepacket dynamics of I 2 molecules in the bound and dissociating low-lying electronic states and electronic-vibrational wavepacket dynamics of highly excited Rydberg N 2 molecules.

Application of higher harmonic blade feathering for helicopter vibration reduction

NASA Technical Reports Server (NTRS)

Powers, R. W.

1978-01-01

Higher harmonic blade feathering for helicopter vibration reduction is considered. Recent wind tunnel tests confirmed the effectiveness of higher harmonic control in reducing articulated rotor vibratory hub loads. Several predictive analyses developed in support of the NASA program were shown to be capable of calculating single harmonic control inputs required to minimize a single 4P hub response. In addition, a multiple-input, multiple-output harmonic control predictive analysis was developed. All techniques developed thus far obtain a solution by extracting empirical transfer functions from sampled data. Algorithm data sampling and processing requirements are minimal to encourage adaptive control system application of such techniques in a flight environment.

Sweeping shunted electro-magnetic tuneable vibration absorber: Design and implementation

NASA Astrophysics Data System (ADS)

Turco, E.; Gardonio, P.

2017-10-01

This paper presents a study on the design and implementation of a time-varying shunted electro-magnetic Tuneable Vibration Absorber for broad-band vibration control of thin structures. A time-varying RL-shunt is used to harmonically vary the stiffness and damping properties of the Tuneable Vibration Absorber so that its mechanical fundamental natural frequency is continuously swept in a given broad frequency band whereas its mechanical damping is continuously adapted to maximize the vibration absorption from the hosting structure where it is mounted. The paper first recalls the tuning and positioning criteria for the case where a classical Tuneable Vibration Absorber is installed on a thin walled cylindrical structure to reduce the response of a resonating flexural mode. It then discusses the design of the time-varying shunt circuit to produce the desired stiffness and damping variations in the electro-magnetic Tuneable Vibration Absorber. Finally, it presents a numerical study on the flexural vibration and interior sound control effects produced when an array of these shunted electro-magnetic Tuneable Vibration Absorbers are mounted on a thin walled cylinder subject to a rain-on-the-roof stochastic excitation. The study shows that the array of proposed systems effectively controls the cylinder flexural response and interior noise over a broad frequency band without need of tuning and thus system identification of the structure. Therefore, the systems can be successfully used also on structures whose physical properties vary in time because of temperature changes or tensioning effects for example.

Harmonic motion detection in a vibrating scattering medium.

PubMed

Urban, Matthew W; Chen, Shigao; Greenleaf, James

2008-09-01

Elasticity imaging is an emerging medical imaging modality that seeks to map the spatial distribution of tissue stiffness. Ultrasound radiation force excitation and motion tracking using pulse-echo ultrasound have been used in numerous methods. Dynamic radiation force is used in vibrometry to cause an object or tissue to vibrate, and the vibration amplitude and phase can be measured with exceptional accuracy. This paper presents a model that simulates harmonic motion detection in a vibrating scattering medium incorporating 3-D beam shapes for radiation force excitation and motion tracking. A parameterized analysis using this model provides a platform to optimize motion detection for vibrometry applications in tissue. An experimental method that produces a multifrequency radiation force is also presented. Experimental harmonic motion detection of simultaneous multifrequency vibration is demonstrated using a single transducer. This method can accurately detect motion with displacement amplitude as low as 100 to 200 nm in bovine muscle. Vibration phase can be measured within 10 degrees or less. The experimental results validate the conclusions observed from the model and show multifrequency vibration induction and measurements can be performed simultaneously.

Harmonic Motion Detection in a Vibrating Scattering Medium

PubMed Central

Urban, Matthew W.; Chen, Shigao; Greenleaf, James F.

2008-01-01

Elasticity imaging is an emerging medical imaging modality that seeks to map the spatial distribution of tissue stiffness. Ultrasound radiation force excitation and motion tracking using pulse-echo ultrasound have been used in numerous methods. Dynamic radiation force is used in vibrometry to cause an object or tissue to vibrate, and the vibration amplitude and phase can be measured with exceptional accuracy. This paper presents a model that simulates harmonic motion detection in a vibrating scattering medium incorporating 3-D beam shapes for radiation force excitation and motion tracking. A parameterized analysis using this model provides a platform to optimize motion detection for vibrometry applications in tissue. An experimental method that produces a multifrequency radiation force is also presented. Experimental harmonic motion detection of simultaneous multifrequency vibration is demonstrated using a single transducer. This method can accurately detect motion with displacement amplitude as low as 100 to 200 nm in bovine muscle. Vibration phase can be measured within 10° or less. The experimental results validate the conclusions observed from the model and show multifrequency vibration induction and measurements can be performed simultaneously. PMID:18986892

Vibration control of a cluster of buildings through the Vibrating Barrier

NASA Astrophysics Data System (ADS)

Tombari, A.; Garcia Espinosa, M.; Alexander, N. A.; Cacciola, P.

2018-02-01

A novel device, called Vibrating Barrier (ViBa), that aims to reduce the vibrations of adjacent structures subjected to ground motion waves has been recently proposed. The ViBa is a structure buried in the soil and detached from surrounding buildings that is able to absorb a significant portion of the dynamic energy arising from the ground motion. The working principle exploits the dynamic interaction among vibrating structures due to the propagation of waves through the soil, namely the structure-soil-structure interaction. In this paper the efficiency of the ViBa is investigated to control the vibrations of a cluster of buildings. To this aim, a discrete model of structures-site interaction involving multiple buildings and the ViBa is developed where the effects of the soil on the structures, i.e. the soil-structure interaction (SSI), the structure-soil-structure interaction (SSSI) as well as the ViBa-soil-structures interaction are taken into account by means of linear elastic springs. Closed-form solutions are derived to design the ViBa in the case of harmonic excitation from the analysis of the discrete model. Advanced finite element numerical simulations are performed in order to assess the efficiency of the ViBa for protecting more than a single building. Parametric studies are also conducted to identify beneficial/adverse effects in the use of the proposed vibration control strategy to protect cluster of buildings. Finally, experimental shake table tests are performed to a prototype of a cluster of two buildings protected by the ViBa device for validating the proposed numerical models.

Improved Continuous-Time Higher Harmonic Control Using Hinfinity Methods

NASA Astrophysics Data System (ADS)

Fan, Frank H.

The helicopter is a versatile aircraft that can take-off and land vertically, hover efficiently, and maneuver in confined space. This versatility is enabled by the main rotor, which also causes undesired harmonic vibration during operation. This unwanted vibration has a negative impact on the practicality of the helicopter and also increases its operational cost. Passive control techniques have been applied to helicopter vibration suppression, but these methods are generally heavy and are not robust to changes in operating conditions. Feedback control offers the advantages of robustness and potentially higher performance over passive control techniques, and amongst the various feedback schemes, Shaw's higher harmonic control algorithm has been shown to be an effective method for attenuating harmonic disturbance in helicopters. In this thesis, the higher harmonic disturbance algorithm is further developed to achieve improved performance. One goal in this thesis is to determine the importance of periodicity in the helicopter rotor dynamics for control synthesis. Based on the analysis of wind tunnel data and simulation results, we conclude the helicopter rotor can be modeled reasonably well as linear and time-invariant for control design purposes. Modeling the helicopter rotor as linear time-invariant allows us to apply linear control theory concepts to the higher harmonic control problem. Another goal in this thesis is to find the limits of performance in harmonic disturbance rejection. To achieve this goal, we first define the metrics to measure the performance of the controller in terms of response speed and robustness to changes in the plant dynamics. The performance metrics are incorporated into an Hinfinity control problem. For a given plant, the resulting Hinfinity controller achieves the maximum performance, thus allowing us to identify the performance limitation in harmonic disturbance rejection. However, the Hinfinity controllers are of high order, and may have unstable poles, leading us to develop a design method to generate stable, fixed-order, and high performance controllers. Both the Hinfinity and the fixed-order controllers are designed for constant flight conditions. A gain-scheduled control law is used to reduce the vibration throughout the flight envelope. The gain-scheduling is accomplished by blending the outputs from fixed-order controllers designed for different flight conditions. The structure of the fixed-order controller allows the usage of a previously developed anti-windup scheme, and the blending function results in a bumpless full flight envelope control law. (Copies available exclusively from MIT Libraries, libraries.mit.edu/docs - docs mit.edu)

Dynamic analysis of periodic vibration suppressors with multiple secondary oscillators

NASA Astrophysics Data System (ADS)

Ma, Jiangang; Sheng, Meiping; Guo, Zhiwei; Qin, Qi

2018-06-01

A periodic vibration suppressor with multiple secondary oscillators is examined in this paper to reduce the low-frequency vibration. The band-gap properties of infinite periodic structure and vibration transmission properties of finite periodic structure attached with secondary oscillators with arbitrary degree of freedom are thoroughly analyzed by the plane-wave-expansion method. A simply supported plate with a periodic rectangular array of vibration suppressors is considered. The dynamic model of this periodic structure is established and the equation of harmonic vibration response is theoretically derived and numerically examined. Compared with the simply supported plate without attached suppressors, the proposed plate can obtain better vibration control, and the vibration response can be effectively reduced in several frequency bands owing to the multiple band-gap property. By analyzing the modal properties of the periodic vibration suppressors, the relationship between modal frequencies and the parameters of spring stiffness and mass is established. With the numerical results, the design guidance of the locally resonant structure with multiple secondary oscillators is proposed to provide practical guidance for application. Finally, a practical periodic specimen is designed and fabricated, and then an experiment is carried out to validate the effectiveness of periodic suppressors in the reality. The results show that the experimental band gaps have a good coincidence with those in the theoretical model, and the low-frequency vibration of the plate with periodic suppressors can be effectively reduced in the tuned band gaps. Both the theoretical results and experimental results prove that the design method is effective and the structure with periodic suppressors has a promising application in engineering.

Studies on molecular structure, vibrational spectra and molecular docking analysis of 3-Methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl 4-aminobenzoate

NASA Astrophysics Data System (ADS)

Suresh, D. M.; Amalanathan, M.; Hubert Joe, I.; Bena Jothy, V.; Diao, Yun-Peng

2014-09-01

The molecular structure, vibrational analysis and molecular docking analysis of the 3-Methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl 4-aminobenzoate (MDDNAB) molecule have been carried out using FT-IR and FT-Raman spectroscopic techniques and DFT method. The equilibrium geometry, harmonic vibrational wave numbers, various bonding features have been computed using density functional method. The calculated molecular geometry has been compared with experimental data. The detailed interpretation of the vibrational spectra has been carried out by using VEDA program. The hyper-conjugative interactions and charge delocalization have been analyzed using natural bond orbital (NBO) analysis. The simulated FT-IR and FT-Raman spectra satisfactorily coincide with the experimental spectra. The PES and charge analysis have been made. The molecular docking was done to identify the binding energy and the Hydrogen bonding with the cancer protein molecule.

Gyro-elastic beams for the vibration reduction of long flexural systems.

PubMed

Carta, G; Jones, I S; Movchan, N V; Movchan, A B; Nieves, M J

2017-07-01

The paper presents a model of a chiral multi-structure incorporating gyro-elastic beams. Floquet-Bloch waves in periodic chiral systems are investigated in detail, with the emphasis on localization and the formation of standing waves. It is found that gyricity leads to low-frequency standing modes and generation of stop-bands. A design of an earthquake protection system is offered here, as an interesting application of vibration isolation. Theoretical results are accompanied by numerical simulations in the time-harmonic regime.

Non-linear vibrations of sandwich viscoelastic shells

NASA Astrophysics Data System (ADS)

Benchouaf, Lahcen; Boutyour, El Hassan; Daya, El Mostafa; Potier-Ferry, Michel

2018-04-01

This paper deals with the non-linear vibration of sandwich viscoelastic shell structures. Coupling a harmonic balance method with the Galerkin's procedure, one obtains an amplitude equation depending on two complex coefficients. The latter are determined by solving a classical eigenvalue problem and two linear ones. This permits to get the non-linear frequency and the non-linear loss factor as functions of the displacement amplitude. To validate our approach, these relationships are illustrated in the case of a circular sandwich ring.

A method for distinguishing between propagons, diffusions, and locons

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

Seyf, Hamid Reza; Henry, Asegun; School of Materials Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332

2016-07-14

The majority of intuition on phonon transport has been derived from studies of homogenous crystalline solids, where the atomic composition and structure are periodic. For this specific class of materials, the solutions to the equations of motions for the atoms (in the harmonic limit) result in plane wave modulated velocity fields for the normal modes of vibration. However, it has been known for several decades that whenever a system lacks periodicity, either compositional or structural, the normal modes of vibration can still be determined (in the harmonic limit), but the solutions take on different characteristics and many modes may notmore » be plane wave modulated. Previous work has classified the types of vibrations into three primary categories, namely, propagons, diffusions, and locons. One can use the participation ratio to distinguish locons, from propagons and diffusons, which measures the extent to which a mode is localized. However, distinguishing between propagons and diffusons has remained a challenge, since both are spatially delocalized. Here, we present a new method that quantifies the extent to which a mode's character corresponds to a propagating mode, e.g., exhibits plane wave modulation. This then allows for clear and quantitative distinctions between propagons and diffusons. By resolving this issue quantitatively, one can now automate the classification of modes for any arbitrary material or structure, subject to a single constraint that the atoms must vibrate stably around their respective equilibrium sites. Several example test cases are studied including crystalline silicon and germanium, crystalline silicon with different defect concentrations, as well as amorphous silicon, germanium, and silica.« less

New modified multi-level residue harmonic balance method for solving nonlinearly vibrating double-beam problem

NASA Astrophysics Data System (ADS)

Rahman, Md. Saifur; Lee, Yiu-Yin

2017-10-01

In this study, a new modified multi-level residue harmonic balance method is presented and adopted to investigate the forced nonlinear vibrations of axially loaded double beams. Although numerous nonlinear beam or linear double-beam problems have been tackled and solved, there have been few studies of this nonlinear double-beam problem. The geometric nonlinear formulations for a double-beam model are developed. The main advantage of the proposed method is that a set of decoupled nonlinear algebraic equations is generated at each solution level. This heavily reduces the computational effort compared with solving the coupled nonlinear algebraic equations generated in the classical harmonic balance method. The proposed method can generate the higher-level nonlinear solutions that are neglected by the previous modified harmonic balance method. The results from the proposed method agree reasonably well with those from the classical harmonic balance method. The effects of damping, axial force, and excitation magnitude on the nonlinear vibrational behaviour are examined.

Structural and vibrational study of maprotiline

NASA Astrophysics Data System (ADS)

Yavuz, A. E.; Haman Bayarı, S.; Kazancı, N.

2009-04-01

Maprotiline ( N-methyl-9,10-ethanoanthracene-9(10H)-propanamine) is a tetra cyclic antidepressant. It is a highly selective inhibitor of norepinephrine reuptake. The solid and solution in CCl 4 and methanol infrared spectra of maprotiline were recorded. The fully optimized equilibrium structure of maprotiline was obtained from DFT calculations by using the B3LYP functional in combination with 6-31G and 6-311G(d,p) basis sets. The results of harmonic and anharmonic frequency calculations on maprotiline were presented. The vibrational spectra were interpreted, with the aid of normal coordinate analysis based on a scaled quantum mechanical (SQM) force field. Vibrational assignment of all the fundamentals was made using the total energy distribution (TED). The possible interaction between maprotiline and neurotransmitter serotonin (5-HT) were investigated.

Molecular structure and vibrational spectra of three substituted 4-thioflavones by density functional theory and ab initio Hartree-Fock calculations

NASA Astrophysics Data System (ADS)

Li, Xiao-Hong; Liu, Xiang-Ru; Zhang, Xian-Zhou

2011-01-01

The vibrational frequencies of three substituted 4-thioflavones in the ground state have been calculated using the Hartree-Fock and density functional method (B3LYP) with 6-31G* and 6-31+G** basis sets. The structural analysis shows that there exists H-bonding in the selected compounds and the hydrogen bond lengths increase with the augment of the conjugate parameters of the substituent group on the benzene ring. A complete vibrational assignment aided by the theoretical harmonic wavenumber analysis was proposed. The theoretical spectrograms for FT-IR spectra of the title compounds have been constructed. In addition, it is noted that the selected compounds show significant activity against Shigella flexniri. Several electronic properties and thermodynamic parameters were also calculated.

Relation of Structural and Vibratory Kinematics of the Vocal Folds to Two Acoustic Measures of Breathy Voice Based on Computational Modeling

ERIC Educational Resources Information Center

Samlan, Robin A.; Story, Brad H.

2011-01-01

Purpose: To relate vocal fold structure and kinematics to 2 acoustic measures: cepstral peak prominence (CPP) and the amplitude of the first harmonic relative to the second (H1-H2). Method: The authors used a computational, kinematic model of the medial surfaces of the vocal folds to specify features of vocal fold structure and vibration in a…

Charging power optimization for nonlinear vibration energy harvesting systems subjected to arbitrary, persistent base excitations

NASA Astrophysics Data System (ADS)

Dai, Quanqi; Harne, Ryan L.

2018-01-01

The vibrations of mechanical systems and structures are often a combination of periodic and random motions. Emerging interest to exploit nonlinearities in vibration energy harvesting systems for charging microelectronics may be challenged by such reality due to the potential to transition between favorable and unfavorable dynamic regimes for DC power delivery. Therefore, a need exists to devise an optimization method whereby charging power from nonlinear energy harvesters remains maximized when excitation conditions are neither purely harmonic nor purely random, which have been the attention of past research. This study meets the need by building from an analytical approach that characterizes the dynamic response of nonlinear energy harvesting platforms subjected to combined harmonic and stochastic base accelerations. Here, analytical expressions are formulated and validated to optimize charging power while the influences of the relative proportions of excitation types are concurrently assessed. It is found that about a 2 times deviation in optimal resistive loads can reduce the charging power by 20% when the system is more prominently driven by harmonic base accelerations, whereas a greater proportion of stochastic excitation results in a 11% reduction in power for the same resistance deviation. In addition, the results reveal that when the frequency of a predominantly harmonic excitation deviates by 50% from optimal conditions the charging power reduces by 70%, whereas the same frequency deviation for a more stochastically dominated excitation reduce total DC power by only 20%. These results underscore the need for maximizing direct current power delivery for nonlinear energy harvesting systems in practical operating environments.

Analytical and experimental investigation on a multiple-mass-element pendulum impact damper for vibration mitigation

NASA Astrophysics Data System (ADS)

Egger, Philipp; Caracoglia, Luca

2015-09-01

Impact dampers are often used in the field of civil, mechanical and aerospace engineering for reducing structural vibrations. The behavior of this type of passive control device has been investigated for several decades. In this research a distributed-mass impact damper, similar to the "chain damper" used in wind engineering, has been examined and applied to the vibration reduction on a slender line-like structural element (stay-cable). This study is motivated by a practical problem and describes the derivation of a reduced-order model for explaining the behavior, observed during a field experiment on a prototype system. In its simplest form, the dynamics of the apparatus is modeled as a "resilient damper", composed of mass-spring-dashpot secondary elements, attached to the primary structure. Various sources of excitation are analyzed: free vibration, external harmonic force and random excitation. The proposed model is general and potentially applicable to the analysis of several structural systems. The study also shows that the model can adequately describe and explain the experimentally observed behavior.

Vibration-based structural health monitoring of the aircraft large component

NASA Astrophysics Data System (ADS)

Pavelko, V.; Kuznetsov, S.; Nevsky, A.; Marinbah, M.

2017-10-01

In the presented paper there are investigated the basic problems of the local system of SHM of large scale aircraft component. Vibration-based damage detection is accepted as a basic condition, and main attention focused to a low-cost solution that would be attractive for practice. The conditions of small damage detection in the full scale structural component at low-frequency excitation were defined in analytical study and modal FEA. In experimental study the dynamic test of the helicopter Mi-8 tail beam was performed at harmonic excitation with frequency close to first natural frequency of the beam. The index of correlation coefficient deviation (CCD) was used for extraction of the features due to embedded pseudo-damage. It is shown that the problem of vibration-based detection of a small damage in the large scale structure at low-frequency excitation can be solved successfully.

Hydrogen bonds in crystalline D-alanine: diffraction and spectroscopic evidence for differences between enantiomers

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

Belo, Ezequiel A.; Pereira, Jose E. M.; Freire, Paulo T. C.

Enantiomeric amino acids have specific physiological functions in complex biological systems. Systematic studies focusing on the solid-state properties of D-amino acids are, however, still limited. To shed light on this field, structural and spectroscopic studies of D-alanine using neutron powder diffraction, polarized Raman scattering and ab initio calculations of harmonic vibrational frequencies were carried out. Clear changes in the number of vibrational modes are observed as a function of temperature, which can be directly connected to variations of the N—D bond lengths. These results reveal dissimilarities in the structural properties of D-alanine compared with L-alanine.

Hydrogen bonds in crystalline D-alanine: diffraction and spectroscopic evidence for differences between enantiomers

DOE PAGES

Belo, Ezequiel A.; Pereira, Jose E. M.; Freire, Paulo T. C.; ...

2018-01-01

Enantiomeric amino acids have specific physiological functions in complex biological systems. Systematic studies focusing on the solid-state properties of D-amino acids are, however, still limited. To shed light on this field, structural and spectroscopic studies of D-alanine using neutron powder diffraction, polarized Raman scattering and ab initio calculations of harmonic vibrational frequencies were carried out. Clear changes in the number of vibrational modes are observed as a function of temperature, which can be directly connected to variations of the N—D bond lengths. These results reveal dissimilarities in the structural properties of D-alanine compared with L-alanine.

Spectroscopic notes of Methyl Red (MR) dye.

PubMed

El-Mansy, M A M; Yahia, I S

2014-09-15

In the present work, a combined experimental and theoretical study on molecular structure and vibrational frequencies of MR were reported. The FT-IR spectrum of MR is recorded in the solid phase. The equilibrium geometries, harmonic vibrational frequencies, thermo-chemical parameters, total dipole moment and HOMO-LUMO energies are calculated by DFT/B3LYP utilizing 6-311G(d,p) basis set. Results showed that MR is highly recommended to be a promising structure for many applications in optoelectronic devices due to its high calculated dipole moment value (7.2 Debye) and lower HOMO-LUMO energy gap of 3.5 eV. Copyright © 2014 Elsevier B.V. All rights reserved.

Design of vibration sensor based on fiber Bragg grating

NASA Astrophysics Data System (ADS)

Zhang, Zhengyi; Liu, Chuntong

2017-12-01

Fiber grating is a kind of new type of fiber optic light source device which has been rapidly changing in the refractive index of the core in recent years. Especially, it can realize the high precision of the external parameters by means of the special structure design and the encapsulation technology [1, 2]. In this paper, a fiber grating vibration sensor which is suitable for vibration monitoring in key areas is designed based on the technical background of vibration monitoring system. The sensor uses a single beam structure and pastes the fiber Bragg grating (FBG) to measure the vibration wavelength on the surface. When the vibration is simply harmonic vibration, the Bragg reflection wavelength will change periodically, and the periodic variation of the wavelength curve can be measured by the fiber grating demodulator, then the correctness of the experimental results is verified. In this paper, through the analysis of the data measured by the demodulator, the MATLAB software is used to verify the data, and the different frequency domains, the modes, and the phase frequency curves are obtained. The measurement range is 0 Hz-100 Hz, and the natural frequency is 90.6 Hz.

An unscaled quantum mechanical harmonic force field for p-benzoquinone

NASA Astrophysics Data System (ADS)

Nonella, Marco; Tavan, Paul

1995-10-01

Structure and harmonic vibrational frequencies of p-benzoquinone have been calculated using quantum chemical ab initio and density functional methods. Our calculations show that a satisfactory description of fundamentals and normal mode compositions is achieved upon consideration of correlation effects by means of Møller-Plesset perturbation expansion (MP2) or by density functional theory (DFT). Furthermore, for correct prediction of CO bondlength and force constant, basis sets augmented by polarization functions are required. Applying such basis sets, MP2 and DFT calculations both give results which are generally in reasonable agreement with experimental data. The quantitatively better agreement, however, is achieved with the computationally less demanding DFT method. This method particularly allows very precise prediction of the experimentally important absorptions in the frequency region between 1500 and 1800 cm -1 and of the isotopic shifts of these vibrations due to 13C or 18O substitution.

Ultra-sensitive probe of spectral line structure and detection of isotopic oxygen

NASA Astrophysics Data System (ADS)

Garner, Richard M.; Dharamsi, A. N.; Khan, M. Amir

2018-01-01

We discuss a new method of investigating and obtaining quantitative behavior of higher harmonic (> 2f) wavelength modulation spectroscopy (WMS) based on the signal structure. It is shown that the spectral structure of higher harmonic WMS signals, quantified by the number of zero crossings and turnings points, can have increased sensitivity to ambient conditions or line-broadening effects from changes in temperature, pressure, or optical depth. The structure of WMS signals, characterized by combinations of signal magnitude and spectral locations of turning points and zero crossings, provides a unique scale that quantifies lineshape parameters and, thus, useful in optimization of measurements obtained from multi-harmonic WMS signals. We demonstrate this by detecting weaker rotational-vibrational transitions of isotopic atmospheric oxygen (16O18O) in the near-infrared region where higher harmonic WMS signals are more sensitive contrary to their signal-to-noise ratio considerations. The proposed approach based on spectral structure provides the ability to investigate and quantify signals not only at linecenter but also in the wing region of the absorption profile. This formulation is particularly useful in tunable diode laser spectroscopy and ultra-precision laser-based sensors where absorption signal profile carries information of quantities of interest, e.g., concentration, velocity, or gas collision dynamics, etc.

Average combination difference morphological filters for fault feature extraction of bearing

NASA Astrophysics Data System (ADS)

Lv, Jingxiang; Yu, Jianbo

2018-02-01

In order to extract impulse components from vibration signals with much noise and harmonics, a new morphological filter called average combination difference morphological filter (ACDIF) is proposed in this paper. ACDIF constructs firstly several new combination difference (CDIF) operators, and then integrates the best two CDIFs as the final morphological filter. This design scheme enables ACIDF to extract positive and negative impacts existing in vibration signals to enhance accuracy of bearing fault diagnosis. The length of structure element (SE) that affects the performance of ACDIF is determined adaptively by a new indicator called Teager energy kurtosis (TEK). TEK further improves the effectiveness of ACDIF for fault feature extraction. Experimental results on the simulation and bearing vibration signals demonstrate that ACDIF can effectively suppress noise and extract periodic impulses from bearing vibration signals.

The spectroscopic (FT-IR, FT-Raman, UV) and first order hyperpolarizability, HOMO and LUMO analysis of 3-aminobenzophenone by density functional method

NASA Astrophysics Data System (ADS)

Karabacak, M.; Kurt, M.; Cinar, M.; Ayyappan, S.; Sudha, S.; Sundaraganesan, N.

In this work, experimental and theoretical study on the molecular structure and the vibrational spectra of 3-aminobenzophenone (3-ABP) is presented. The vibrational frequencies of the title compound were obtained theoretically by DFT/B3LYP calculations employing the standard 6-311++G(d,p) basis set for optimized geometry and were compared with Fourier transform infrared spectrum (FTIR) in the region of 400-4000 cm-1 and with Fourier Transform Raman spectrum in the region of 50-4000 cm-1. Complete vibrational assignments, analysis and correlation of the fundamental modes for the title compound were carried out. The vibrational harmonic frequencies were scaled using scale factor, yielding a good agreement between the experimentally recorded and the theoretically calculated values.

Anharmonic vibrational spectra and mode-mode couplings analysis of 2-aminopyridine

NASA Astrophysics Data System (ADS)

Faizan, Mohd; Alam, Mohammad Jane; Afroz, Ziya; Bhat, Sheeraz Ahmad; Ahmad, Shabbir

2018-01-01

Vibrational spectra of 2-aminopyridine (2AP) have been analyzed using the vibrational self-consistence field theory (VSCF), correlated corrected vibrational self-consistence field theory (CC-VSCF) and vibrational perturbation theory (VPT2) at B3LYP/6-311G(d,p) framework. The mode-mode couplings affect the vibrational frequencies and intensities. The coupling integrals between pairs of normal modes have been obtained on the basis of quartic force field (2MR-QFF) approximation. The overtone and combination bands are also assigned in the FTIR spectrum with the help of anharmonic calculation at VPT2 method. A statistical analysis of deviations shows that estimated anharmonic frequencies are closer to the experiment over harmonic approximation. Furthermore, the anharmonic correction has also been carried out for the dimeric structure of 2AP. The fundamental vibration bands have been assigned on the basis of potential energy distribution (PED) and visual look over the animated modes. Other important molecular properties such as frontier molecular orbitals and molecular electrostatics potential mapping have also been analyzed.

Cantico Delle Creature: A microtonal original composition for soprano and string quartet to a text by St. Francis of Assisi, including analytical commentary

NASA Astrophysics Data System (ADS)

Sabol, Jason A.

Cantico delle Creature is an original piece of music for soprano and string quartet composed in 72 tone per octave equal temperament, dividing each semitone into six equal parts called twelfth-tones. This system of tuning makes it possible to combine just intonation and spectral principles based on the harmonic series with real imitation, modulation, and polyphony. Supplemental text discusses several aspects of microtonal structure and pedagogy, including the representation of the first 64 partials of the harmonic series in 72 tone equal temperament, performance of natural string harmonics, the relationship between interval size and vibration ratio, pitch to frequency conversion, and analysis of several passages in the musical score.

Vibrational assignment and structure of trinuclear oxo-centered of basic formate iron(III) and chromium(III) complexes: A density functional theory study

NASA Astrophysics Data System (ADS)

Kiana, Samaneh; Yazdanbakhsh, Mohammad; Jamialahmadi, Mina; Tayyari, Sayyed Faramarz

2014-09-01

[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.

Accurate Vibrational-Rotational Parameters and Infrared Intensities of 1-Bromo-1-fluoroethene: A Joint Experimental Analysis and Ab Initio Study.

PubMed

Pietropolli Charmet, Andrea; Stoppa, Paolo; Giorgianni, Santi; Bloino, Julien; Tasinato, Nicola; Carnimeo, Ivan; Biczysko, Malgorzata; Puzzarini, Cristina

2017-05-04

The medium-resolution gas-phase infrared (IR) spectra of 1-bromo-1-fluoroethene (BrFC═CH 2 , 1,1-C 2 H 2 BrF) were investigated in the range 300-6500 cm -1 , and the vibrational analysis led to the assignment of all fundamentals as well as many overtone and combination bands up to three quanta, thus giving an accurate description of its vibrational structure. Integrated band intensity data were determined with high precision from the measurements of their corresponding absorption cross sections. The vibrational analysis was supported by high-level ab initio investigations. CCSD(T) computations accounting for extrapolation to the complete basis set and core correlation effects were employed to accurately determine the molecular structure and harmonic force field. The latter was then coupled to B2PLYP and MP2 computations in order to account for mechanical and electrical anharmonicities. Second-order perturbative vibrational theory was then applied to the thus obtained hybrid force fields to support the experimental assignment of the IR spectra.

DFT and experimental studies of the structure and vibrational spectra of curcumin

NASA Astrophysics Data System (ADS)

Kolev, Tsonko M.; Velcheva, Evelina A.; Stamboliyska, Bistra A.; Spiteller, Michael

The potential energy surface of curcumin [1,7-bis(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione] was explored with the DFT correlation functional B3LYP method using 6-311G* basis. The single-point calculations were performed at levels up to B3LYP/6-311++G**//B3LYP/6-311G*. All isomers were located and relative energies determined. According to the calculation the planar enol form is more stable than the nonplanar diketo form. The results of the optimized molecular structure are presented and compared with the experimental X-ray diffraction. In addition, harmonic vibrational frequencies of the molecule were evaluated theoretically using B3LYP density functional methods. The computed vibrational frequencies were used to determine the types of molecular motions associated with each of the experimental bands observed. Our vibrational data show that in both the solid state and in all studied solutions curcumin exists in the enol form.

Vibrational spectroscopy investigation using ab initio and density functional theory analysis on the structure of 3-(6-benzoyl-2-oxobenzo[ d]oxazol-3(2 H)-yl)propanoic acid

NASA Astrophysics Data System (ADS)

Arslan, Hakan; Algül, Öztekin; Önkol, Tijen

2008-08-01

The molecular structure, vibrational frequencies and infrared intensities of the 3-(6-benzoyl-2-oxobenzo[ d]oxazol-3(2 H)-yl)propanoic acid were calculated by the HF and DFT methods using 6-31G(d) basis set. The FT-infrared spectra have been measured for the title compound in the solid state. We obtained 11 stable conformers for the title compound, however the Conformer 1 is approximately 3.88 kcal/mol more stable than the Conformer 11. The comparison of the theoretical and experimental geometry of the title compound shows that the X-ray parameters fairly well reproduce the geometry of the Conformer 1. The harmonic vibrations computed of this compound by the B3LYP/6-31G(d) method are in a good agreement with the observed IR spectral data. Theoretical vibrational spectra of the title compound were interpreted by means of PEDs using VEDA 4 program.

Studies on molecular structure, vibrational spectra and molecular docking analysis of 3-Methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl 4-aminobenzoate.

PubMed

Suresh, D M; Amalanathan, M; Joe, I Hubert; Jothy, V Bena; Diao, Yun-Peng

2014-09-15

The molecular structure, vibrational analysis and molecular docking analysis of the 3-Methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl 4-aminobenzoate (MDDNAB) molecule have been carried out using FT-IR and FT-Raman spectroscopic techniques and DFT method. The equilibrium geometry, harmonic vibrational wave numbers, various bonding features have been computed using density functional method. The calculated molecular geometry has been compared with experimental data. The detailed interpretation of the vibrational spectra has been carried out by using VEDA program. The hyper-conjugative interactions and charge delocalization have been analyzed using natural bond orbital (NBO) analysis. The simulated FT-IR and FT-Raman spectra satisfactorily coincide with the experimental spectra. The PES and charge analysis have been made. The molecular docking was done to identify the binding energy and the Hydrogen bonding with the cancer protein molecule. Copyright © 2014 Elsevier B.V. All rights reserved.

Extended aeroelastic analysis for helicopter rotors with prescribed hub motion and blade appended penduluum vibration absorbers

NASA Technical Reports Server (NTRS)

Bielawa, R. L.

1984-01-01

The mathematical development for the expanded capabilities of the G400 rotor aeroelastic analysis was examined. The G400PA expanded analysis simulates the dynamics of all conventional rotors, blade pendulum vibration absorbers, and the higher harmonic excitations resulting from prescribed vibratory hub motions and higher harmonic blade pitch control. The methodology for modeling the unsteady stalled airloads of two dimensional airfoils is discussed. Formulations for calculating the rotor impedance matrix appropriate to the higher harmonic blade excitations are outlined. This impedance matrix, and the associated vibratory hub loads, are the rotor dynamic characteristic elements for use in the simplified coupled rotor/fuselage vibration analysis (SIMVIB). Updates to the development of the original G400 theory, program documentation, user instructions and information are presented.

The vibroacoustic response and sound absorption performance of multilayer, microperforated rib-stiffened plates

NASA Astrophysics Data System (ADS)

Zhou, Haian; Wang, Xiaoming; Wu, Huayong; Meng, Jianbing

2017-10-01

The vibroacoustic response and sound absorption performance of a structure composed of multilayer plates and one rigid back wall are theoretically analyzed. In this structure, all plates are two-dimensional, microperforated, and periodically rib-stiffened. To investigate such a structural system, semianalytical models of one-layer and multilayer plate structures considering the vibration effects are first developed. Then approaches of the space harmonic method and Fourier transforms are applied to a one-layer plate, and finally the cascade connection method is utilized for a multilayer plate structure. Based on fundamental acoustic formulas, the vibroacoustic responses of microperforated stiffened plates are expressed as functions of a series of harmonic amplitudes of plate displacement, which are then solved by employing the numerical truncation method. Applying the inverse Fourier transform, wave propagation, and linear addition properties, the equations of the sound pressures and absorption coefficients for the one-layer and multilayer stiffened plates in physical space are finally derived. Using numerical examples, the effects of the most important physical parameters—for example, the perforation ratio of the plate, sound incident angles, and periodical rib spacing—on sound absorption performance are examined. Numerical results indicate that the sound absorption performance of the studied structure is effectively enhanced by the flexural vibration of the plate in water. Finally, the proposed approaches are validated by comparing the results of stiffened plates of the present work with solutions from previous studies.

Molecular structure, vibrational spectra and DFT molecular orbital calculations (TD-DFT and NMR) of the antiproliferative drug Methotrexate

NASA Astrophysics Data System (ADS)

Ayyappan, S.; Sundaraganesan, N.; Aroulmoji, V.; Murano, E.; Sebastian, S.

2010-09-01

The FT-IR and FT-Raman spectral studies of the Methotrexate (MTX) were carried out. The equilibrium geometry, various bonding features and harmonic vibrational frequencies of MTX have been investigated with the help of B3LYP density functional theory (DFT) using 6-31G(d) as basis set. Detailed analysis of the vibrational spectra has been made with the aid of theoretically predicted vibrational frequencies. The vibrational analysis confirms the differently acting ring modes, steric repulsion, conjugation and back-donation. The energy and oscillator strength calculated by Time-Dependent Density Functional Theory (TD-DFT) results complement with the experimental findings. The calculated HOMO and LUMO energies show that charge transfer occur within the molecule. Good correlations between the experimental 1H and 13C NMR chemical shifts in DMSO solution and calculated GIAO shielding tensors were found.

Influence of vibrational states on high-order-harmonic generation and an isolated attosecond pulse from a N2 molecule

NASA Astrophysics Data System (ADS)

Guo, Jing; Ge, Xin-Lei; Zhong, Huiying; Zhao, Xi; Zhang, Meixia; Jiang, Yuanfei; Liu, Xue-Shen

2014-11-01

The high-order-harmonic generation (HHG) from the N2 molecule in an intense laser field is investigated by applying the Lewenstein method. The initial state is constructed as a linear combination of the highest occupied molecular orbital (HOMO) and the lower-lying orbital below the HOMO, which is well described by a Gaussian wave packet generated by using the gamess-uk package. The HHG with different vibrational states of N2 are calculated and our results show that the harmonic intensity can be enhanced by higher vibrational states, which can be explained by the ionization probability. We also compared the cases with a different full width at half maximum of laser fields together, which can be well understood by the time-frequency analysis and the three-step model. Finally, the attosecond pulse generation is studied with different vibrational states, where a series of attosecond pulses can be produced with the shortest being 91 as.

Structures, vibrational frequencies, and infrared spectra of the hexa-hydrated benzene clusters

NASA Astrophysics Data System (ADS)

Lee, Jin Yong; Kim, Jongseob; Lee, Han Myoung; Tarakeshwar, P.; Kim, Kwang S.

2000-10-01

The water hexamer is known to have a number of isoenergetic structures. The first experimental identification of the O-H stretching vibrational spectra of the water hexamer was done in the presence of benzene. It was followed by the identification of the pure water hexamer structure by vibration-rotational tunneling (VRT) spectroscopy. Although both experiments seem to have located only the Cage structure, the structure of the benzene-water hexamer complex is not clearly known, and the effect of benzene in the water hexamer is unclear. In particular, it is not obvious how the energy difference between nearly isoenergetic water hexamer conformers changes in the presence of benzene. Thus, we have compared the benzene complexes with four low-lying isoenergetic water hexamers, Ring, Book, Cage, and Prism structures, using ab initio calculations. We also investigated the effects of the presence of benzene on the structures, harmonic vibrational frequencies, and infrared (IR) intensities for the four low-lying energy conformers. There is little change in the structure of the water hexamer upon its interaction with the benzene molecule. Hence the deformation energies are very small. The dominant contribution to the benzene-water cluster interaction mainly comes from the π-H interactions between benzene and a single water molecule. As a result of this π-H interaction, O-Hπ bond length increases and the corresponding stretching vibrational frequencies are redshifted. The IR spectral features of both (H2O)6 and benzene-(H2O)6 are quite similar. From both the energetics and the comparison of calculated and experimental spectra of the benzene-(H2O)6, the water structure in these complexes is found to have the Cage form. In particular, among the four different Cage structures, only one conformer matches the experimental O-H vibrational frequencies.

Vibrational spectroscopic investigation of p-, m- and o-nitrobenzonitrile by using Hartree-Fock and density functional theory

NASA Astrophysics Data System (ADS)

Sert, Y.; Ucun, F.

2013-08-01

In the present work, the theoretical vibrational spectra of p-, m- and o-nitrobenzonitrile molecules have been analyzed. The harmonic vibrational frequencies and geometric parameters (bond lengths and bond angles) of these molecules have been calculated using ab initio Hartree-Fock and density functional theory methods with 6-311++G(d,p) basis set by Gaussian 03 W, for the first time. Assignments of the vibrational frequencies have been performed by potential energy distribution by using VEDA 4 program. The optimized geometric parameters and harmonic vibrational frequencies have been compared with the corresponding experimental data and seen to be in a good agreement with each other. Also, the highest occupied molecular orbital and lowest unoccupied molecular orbital energies have been obtained.

The visible spectrum of zirconium dioxide, ZrO2

NASA Astrophysics Data System (ADS)

Le, Anh; Steimle, Timothy C.; Gupta, Varun; Rice, Corey A.; Maier, John P.; Lin, Sheng H.; Lin, Chih-Kai

2011-09-01

The electronic spectrum of a cold molecular beam of zirconium dioxide, ZrO2, has been investigated using laser induced fluorescence (LIF) in the region from 17 000 cm-1 to 18 800 cm-1 and by mass-resolved resonance enhanced multi-photon ionization (REMPI) spectroscopy from 17 000 cm-1-21 000 cm-1. The LIF and REMPI spectra are assigned to progressions in the tilde A{^1}B_2(ν1, ν2, ν3) ← tilde X{^1}A_1(0, 0, 0) transitions. Dispersed fluorescence from 13 bands was recorded and analyzed to produce harmonic vibrational parameters for the tilde X{^1}A_1 state of ω1 = 898(1) cm-1, ω2 = 287(2) cm-1, and ω3 = 808(3) cm-1. The observed transition frequencies of 45 bands in the LIF and REMPI spectra produce origin and harmonic vibrational parameters for the tilde A{^1}B_2 state of Te = 16 307(8) cm-1, ω1 = 819(3) cm-1, ω2 = 149(3) cm-1, and ω3 = 518(4) cm-1. The spectra were modeled using a normal coordinate analysis and Franck-Condon factor predictions. The structures, harmonic vibrational frequencies, and the potential energies as a function of bending angle for the tilde A{^1}B_2 and tilde X{^1}A_1 states are predicted using time-dependent density functional theory, complete active space self-consistent field, and related first-principle calculations. A comparison with isovalent TiO2 is made.

Second harmonic generation and crystal growth of new chalcone derivatives

NASA Astrophysics Data System (ADS)

Patil, P. S.; Dharmaprakash, S. M.; Ramakrishna, K.; Fun, Hoong-Kun; Sai Santosh Kumar, R.; Narayana Rao, D.

2007-05-01

We report on the synthesis, crystal structure and optical characterization of chalcone derivatives developed for second-order nonlinear optics. The investigation of a series of five chalcone derivatives with the second harmonic generation powder test according to Kurtz and Perry revealed that these chalcones show efficient second-order nonlinear activity. Among them, high-quality single crystals of 3-Br-4'-methoxychalcone (3BMC) were grown by solvent evaporation solution growth technique. Grown crystals were characterized by X-ray powder diffraction (XRD), laser damage threshold, UV-vis-NIR and refractive index measurement studies. Infrared spectroscopy, thermogravimetric analysis and differential thermal analysis measurements were performed to study the molecular vibration and thermal behavior of 3BMC crystal. Thermal analysis does not show any structural phase transition.

DFT, FT-IR, FT-Raman and NMR studies of 4-(substituted phenylazo)-3,5-diacetamido-1H-pyrazoles

NASA Astrophysics Data System (ADS)

Kınalı, Selin; Demirci, Serkan; Çalışır, Zühre; Kurt, Mustafa; Ataç, Ahmet

2011-05-01

We present a detailed analysis of the structural and vibrational spectra of some novel azo dyes. 2-(Substituted phenylazo)malononitriles were synthesized by the coupling reaction of the diazonium salts, which were prepared with the use of various aniline derivatives with malononitrile, and then 4-(substituted phenylazo)-3,5-diamino-1H-pyrazole azo dyes were obtained via the ring closure of the azo compounds with hydrazine monohydrate. The experimental and theoretical vibrational spectra of azo dyes were studied. The structural and spectroscopic analysis of the molecules were carried out by using Becke's three-parameters hybrid functional (B3LYP) and density functional harmonic calculations. The 1H nuclear magnetic resonance (NMR) chemical shifts of the azo dye molecules were calculated using the gauge-invariant-atomic orbital (GIAO) method. The calculated vibrational wavenumbers and chemical shifts were compared with the experimental data of the molecules.

Experiments and numerical simulations of nonlinear vibration responses of an assembly with friction joints - Application on a test structure named "Harmony"

NASA Astrophysics Data System (ADS)

Claeys, M.; Sinou, J.-J.; Lambelin, J.-P.; Todeschini, R.

2016-03-01

In presence of friction, the frequency response function of a metallic assembly is strongly dependent on the excitation level. The local stick-slip behavior at the friction interfaces induces energy dissipation and local stiffness softening. These phenomena are studied both experimentally and numerically on a test structure named "Harmony". Concerning the numerical part, a classical complete methodology from the finite element and friction modeling to the prediction of the nonlinear vibrational response is implemented. The well-known Harmonic Balance Method with a specific condensation process on the nonlinear frictional elements is achieved. Also, vibration experiments are performed to validate not only the finite element model of the test structure named "Harmony" at low excitation levels but also to investigate the nonlinear behavior of the system on several excitation levels. A scanning laser vibrometer is used to measure the nonlinear behavior and the local stick-slip movement near the contacts.

Raman spectroscopic and theoretical study of liquid and solid water within the spectral region 1600-2300 cm-1

NASA Astrophysics Data System (ADS)

Kozlovskaya, E. N.; Pitsevich, G. A.; Malevich, A. E.; Doroshenko, O. P.; Pogorelov, V. E.; Doroshenko, I. Yu.; Balevicius, V.; Sablinskas, V.; Kamnev, A. A.

2018-05-01

Raman spectra of liquid water and ice were measured at different temperatures. The intensity of the band assigned to bending vibrations of water molecules was observed to decrease at the liquid-to-solid transition, while the Raman line near 2200 cm-1 showed an anomalously high intensity in the solid phase. A tetrahedral model was used for computer analysis of the observed spectral changes. Quantum-chemical calculations of the structure, normal vibrations and Raman spectra in the harmonic approximation, as well as frequencies and intensities of some vibrations using 1D and 2D potential energy surfaces, were carried out using B3LYP with the cc-pVTZ basis set. The influence of the number of hydrogen bonds on the frequency and Raman activity of the bending vibrations was analyzed. The possibility of hydrogen bond weakening upon excitation of the combined bending-rocking vibration due to the large amplitude of this vibration is considered.

Application of analysis techniques for low frequency interior noise and vibration of commercial aircraft

NASA Technical Reports Server (NTRS)

Landmann, A. E.; Tillema, H. F.; Macgregor, G. R.

1992-01-01

Finite element analysis (FEA), statistical energy analysis (SEA), and a power flow method (computer program PAIN) were used to assess low frequency interior noise associated with advanced propeller installations. FEA and SEA models were used to predict cabin noise and vibration and evaluate suppression concepts for structure-borne noise associated with the shaft rotational frequency and harmonics (less than 100 Hz). SEA and PAIN models were used to predict cabin noise and vibration and evaluate suppression concepts for airborne noise associated with engine radiated propeller tones. Both aft-mounted and wing-mounted propeller configurations were evaluated. Ground vibration test data from a 727 airplane modified to accept a propeller engine were used to compare with predictions for the aft-mounted propeller. Similar data from the 767 airplane was used for the wing-mounted comparisons.

Analytical Kinematics and Coupled Vibrations Analysis of Mechanical System Operated by Solar Array Drive Assembly

NASA Astrophysics Data System (ADS)

Sattar, M.; Wei, C.; Jalali, A.; Sattar, R.

2017-07-01

To address the impact of solar array (SA) anomalies and vibrations on performance of precision space-based operations, it is important to complete its accurate jitter analysis. This work provides mathematical modelling scheme to approximate kinematics and coupled micro disturbance dynamics of rigid load supported and operated by solar array drive assembly (SADA). SADA employed in analysis provides a step wave excitation torque to activate the system. Analytical investigations into kinematics is accomplished by using generalized linear and Euler angle coordinates, applying multi-body dynamics concepts and transformations principles. Theoretical model is extended, to develop equations of motion (EoM), through energy method (Lagrange equation). The main emphasis is to research coupled frequency response by determining energies dissipated and observing dynamic behaviour of internal vibratory systems of SADA. The disturbance model captures discrete active harmonics of SADA, natural modes and vibration amplifications caused by interactions between active harmonics and structural modes of mechanical assembly. The proposed methodology can help to predict true micro disturbance nature of SADA operating rigid load. Moreover, performance outputs may be compared against actual mission requirements to assess precise spacecraft controller design to meet next space generation stringent accuracy goals.

Experimental and theoretical studies on vibrational spectra of 4-(2-furanylmethyleneamino)antipyrine, 4-benzylideneaminoantipyrine and 4-cinnamilideneaminoantipyrine

NASA Astrophysics Data System (ADS)

Sun, Yu-Xi; Hao, Qing-Li; Yu, Zong-Xue; Jiang, Wen-Jun; Lu, Lu-De; Wang, Xin

2009-09-01

This work deals with the IR and Raman spectroscopy of 4-(2-furanylmethyleneamino) antipyrine (FAP), 4-benzylideneaminoantipyrine (BAP) and 4-cinnamilideneaminoantipyrine (CAP) by means of experimental and quantum chemical calculations. The equilibrium geometries, harmonic frequencies, infrared intensities and Raman scattering activities were calculated by density functional B3LYP method with the 6-31G(d) basis set. The comparisons between the calculated and experimental results covering molecular structures, assignments of fundamental vibrational modes and thermodynamic properties were investigated. The optimized molecular geometries have been compared with the experimental data obtained from XRD data, which indicates that the theoretical results agree well with the corresponding experimental values. For the three compounds, comparisons and assignments of the vibrational frequencies indicate that the calculated frequencies are close to the experimental data, and the IR spectra are comparable with some slight differences, whereas the Raman spectra are different clearly and the strongest Raman scattering actives are relative tightly to the molecular conjugative moieties linked through their Schiff base imines. The thermodynamic properties (heat capacities, entropies and enthalpy changes) and their correlations with temperatures were also obtained from the harmonic frequencies of the optimized strucutres.

Vibrational and thermal properties of β-HMX and TATB from dispersion corrected density functional theory

NASA Astrophysics Data System (ADS)

Landerville, Aaron C.; Oleynik, Ivan I.

2017-01-01

Dispersion Corrected Density Functional Theory (DFT+vdW) calculations are performed to predict vibrational and thermal properties of the bulk energetic materials (EMs) β-octahydrocyclotetramethylene-tetranitramine (β-HMX) and triaminotrinitrobenzene (TATB). DFT+vdW calculations of pressure-dependent crystal structure and the hydrostatic equation of state are followed by frozen-phonon calculations of their respective vibration spectra at each pressure. These are then used under the quasi-harmonic approximation to obtain zero-point and thermal free energy contributions to the pressure, resulting in pressure-volume-temperature (PVT) EOS for each material that are in excellent agreement with experiment. Heat capacities, and coefficients of thermal expansion as functions of temperature are also calculated and compared with experiment.

Properties of natural frequencies and harmonic bending vibrations of a rod at one end of which is concentrated inertial load

NASA Astrophysics Data System (ADS)

Aliyev, Ziyatkhan S.; Guliyeva, Sevinc B.

2017-11-01

In this paper we consider a spectral problem that describes the bending vibrations of a homogeneous rod, in cross-sections of which the longitudinal force acts, the left end of which is fixed and on the right end an inertial mass is concentrated. We give a general characteristic of the location of the eigenvalues on the real axis, we study the structure of root spaces and oscillation properties of eigenfunctions, we investigate the basic properties in the space Lp, 1 < p < ∞, of the system of eigenfunctions of this problem.

Structure, isomerism, and vibrational assignment of aluminumtrifluoroacetylacetonate. An experimental and theoretical study

NASA Astrophysics Data System (ADS)

Afzali, R.; Vakili, M.; Boluri, E.; Tayyari, S. F.; Nekoei, A.-R.; Hakimi-Tabar, M.; Darugar, V.

2018-02-01

An interpretation of the experimental IR and Raman spectra of Aluminum (III) trifluoroacetylacetonate (Al(TFAA)3) complex, which were synthesized by us, is first reported here. The charge distribution, isomerism, strength of metal-oxygen binding and vibrational spectral properties for this complex structure were theoretically investigated through population analysis, geometry optimization and harmonic frequency calculations, performed at B3LYP/6-311G* level of theory. In the population analysis, two different approaches reffered to as ;Atoms in molecules (AIM);, and ;Natural Bond Orbital (NBO); were used. According to the calculation resuls, the energy difference between the cis and trans isomers of Al(TFAA)3 is very small and indicates that both isomers coexist in the sample in comparable proportions. Comparison of the calculated frequency and intensity data with the observed IR and Raman spectra of the complex has supported this conclusion. On the other hand, comparison of the structural and vibrational spectral data of Al(TFAA)3, which were experimentally measured and calculated at B3LYP/6-311G* level, with the corresponding data of Aluminum acetylacetonate (Al(AA)3) has revealed the effects of CF3 substitution on the structural and vibrational spectral data associated with the CH3 groups in the complex structure.

Structural and vibrational spectroscopic analysis of anticancer drug mitotane using DFT method; a comparative study of its parent structure

NASA Astrophysics Data System (ADS)

Mariappan, G.; Sundaraganesan, N.

2015-04-01

A comprehensive screening of the density functional theoretical approach to structural analysis is presented in this section. DFT calculations using B3LYP/6-311++G(d,p) level of theory were found to yield results that are very comparable to experimental IR and Raman spectra. Computed geometrical parameters and harmonic vibrational wavenumbers of the fundamentals were found in satisfactory agreement with the experimental data and also its parent structure. The vibrational assignments of the normal modes were performed on the basis of the potential energy distribution (PED) calculations. It can be proven from the comparative results of mitotane and its parent structure Dichlorodiphenyldichloroethane (DDD), the intramolecular nonbonding interaction between (C1sbnd H19⋯Cl18) in the ortho position which is calculated 2.583 Å and the position of the substitution takeover the vibrational wavenumber to redshift of 47 cm-1. In addition, natural bond orbital (NBO) analysis has been performed for analyzing charge delocalization throughout the molecule. Stability of the molecule arising from hyperconjugative interactions leading to its bioactivity and charge delocalization has been analyzed. 13C and 1H nuclear magnetic resonance chemical shifts of the molecule have been calculated using the gauge independent atomic orbital (GIAO) method and compared with published results.

High-order-harmonic generation from H2+ molecular ions near plasmon-enhanced laser fields

NASA Astrophysics Data System (ADS)

Yavuz, I.; Tikman, Y.; Altun, Z.

2015-08-01

Simulations of plasmon-enhanced high-order-harmonic generation are performed for a H2+ molecular cation near the metallic nanostructures. We employ the numerical solution of the time-dependent Schrödinger equation in reduced coordinates. We assume that the main axis of H2+ is aligned perfectly with the polarization direction of the plasmon-enhanced field. We perform systematic calculations on plasmon-enhanced harmonic generation based on an infinite-mass approximation, i.e., pausing nuclear vibrations. Our simulations show that molecular high-order-harmonic generation from plasmon-enhanced laser fields is possible. We observe the dispersion of a plateau of harmonics when the laser field is plasmon enhanced. We find that the maximum kinetic energy of the returning electron follows 4 Up . We also find that when nuclear vibrations are enabled, the efficiency of the harmonics is greatly enhanced relative to that of static nuclei. However, the maximum kinetic energy 4 Up is largely maintained.

Active Control of the Forced and Transient Response of a Finite Beam. M.S. Thesis

NASA Technical Reports Server (NTRS)

Post, John Theodore

1989-01-01

When studying structural vibrations resulting from a concentrated source, many structures may be modelled as a finite beam excited by a point source. The theoretical limit on cancelling the resulting beam vibrations by utilizing another point source as an active controller is explored. Three different types of excitation are considered, harmonic, random, and transient. In each case, a cost function is defined and minimized for numerous parameter variations. For the case of harmonic excitation, the cost function is obtained by integrating the mean squared displacement over a region of the beam in which control is desired. A controller is then found to minimize this cost function in the control interval. The control interval and controller location are continuously varied for several frequencies of excitation. The results show that control over the entire beam length is possible only when the excitation frequency is near a resonant frequency of the beam, but control over a subregion may be obtained even between resonant frequencies at the cost of increasing the vibration outside of the control region. For random excitation, the cost function is realized by integrating the expected value of the displacement squared over the interval of the beam in which control is desired. This is shown to yield the identical cost function as obtained by integrating the cost function for harmonic excitation over all excitation frequencies. As a result, it is always possible to reduce the cost function for random excitation whether controlling the entire beam or just a subregion, without ever increasing the vibration outside the region in which control is desired. The last type of excitation considered is a single, transient pulse. A cost function representative of the beam vibration is obtained by integrating the transient displacement squared over a region of the beam and over all time. The form of the controller is chosen a priori as either one or two delayed pulses. Delays constrain the controller to be causal. The best possible control is then examined while varying the region of control and the controller location. It is found that control is always possible using either one or two control pulses. The two pulse controller gives better performance than a single pulse controller, but finding the optimal delay time for the additional controllers increases as the square of the number of control pulses.

The Molecular Structure of cis-FONO

NASA Technical Reports Server (NTRS)

Lee, Timothy J.; Dateo, Christopher E.; Rice, Julia E.; Langhoff, Stephen R. (Technical Monitor)

1994-01-01

The molecular structure of cis-FONO has been determined with the CCSD(T) correlation method using an spdf quality basis set. In agreement with previous coupled-cluster calculations but in disagreement with density functional theory, cis-FONO is found to exhibit normal bond distances. The quadratic and cubic force fields of cis-FONO have also been determined in order to evaluate the effect of vibrational averaging on the molecular geometry. Vibrational averaging is found to increase bond distances, as expected, but it does not affect the qualitative nature of the bonding. The CCSD(T)/spdf harmonic frequencies of cis-FONO support our previous assertion that a band observed at 1200 /cm is a combination band (upsilon(sub 3) + upsilon(sub 4)), and not a fundamental.

Maximizing direct current power delivery from bistable vibration energy harvesting beams subjected to realistic base excitations

NASA Astrophysics Data System (ADS)

Dai, Quanqi; Harne, Ryan L.

2017-04-01

Effective development of vibration energy harvesters is required to convert ambient kinetic energy into useful electrical energy as power supply for sensors, for example in structural health monitoring applications. Energy harvesting structures exhibiting bistable nonlinearities have previously been shown to generate large alternating current (AC) power when excited so as to undergo snap-through responses between stable equilibria. Yet, most microelectronics in sensors require rectified voltages and hence direct current (DC) power. While researchers have studied DC power generation from bistable energy harvesters subjected to harmonic excitations, there remain important questions as to the promise of such harvester platforms when the excitations are more realistic and include both harmonic and random components. To close this knowledge gap, this research computationally and experimentally studies the DC power delivery from bistable energy harvesters subjected to such realistic excitation combinations as those found in practice. Based on the results, it is found that the ability for bistable energy harvesters to generate peak DC power is significantly reduced by introducing sufficient amount of stochastic excitations into an otherwise harmonic input. On the other hand, the elimination of a low amplitude, coexistent response regime by way of the additive noise promotes power delivery if the device was not originally excited to snap-through. The outcomes of this research indicate the necessity for comprehensive studies about the sensitivities of DC power generation from bistable energy harvester to practical excitation scenarios prior to their optimal deployment in applications.

A use of regression analysis in acoustical diagnostics of gear drives

NASA Technical Reports Server (NTRS)

Balitskiy, F. Y.; Genkin, M. D.; Ivanova, M. A.; Kobrinskiy, A. A.; Sokolova, A. G.

1973-01-01

A study is presented of components of the vibration spectrum as the filtered first and second harmonics of the tooth frequency which permits information to be obtained on the physical characteristics of the vibration excitation process, and an approach to be made to comparison of models of the gearing. Regression analysis of two random processes has shown a strong dependence of the second harmonic on the first, and independence of the first from the second. The nature of change in the regression line, with change in loading moment, gives rise to the idea of a variable phase shift between the first and second harmonics.

Gel performance in rheology and profile control under low-frequency vibration: coupling application of physical and chemical EOR techniques.

PubMed

Zheng, Li Ming; Pu, Chun Sheng; Liu, Jing; Ma, Bo; Khan, Nasir

2017-01-01

Flowing gel plugging and low-frequency vibration oil extraction technology have been widely applied in low-permeability formation. High probability of overlapping in action spheres of two technologies might lead to poor operating efficiency during gel injection. Study on flowing gel rheological properties under low-frequency vibration was essential, which was carried out indoor with viscosity measurement. Potential dynamic mechanisms were analyzed for the rheological variation. Under low-frequency vibration, gel rheological properties were found to be obviously influenced, with vibration delaying gel cross-linking in induction period, causing a two-stage gel viscosity change in acceleration period, and decreasing gel strength in stable period. Surface of gel system under vibration presented different fluctuating phenomenon from initial harmonic vibrating to heterogeneous fluctuating (droplet separation might appear) to final harmonic vibrating again. Dynamic displacement in unconsolidated sand pack revealed that low-frequency vibration during gel injection might be a measure to achieve deep profile control, with the gel injection depth increased by 65.8 % compared with the vibration-free sample. At last, suggestions for field test were given in the paper to achieve lower injection friction and better gel plugging efficiency.

Self-vibration cancellation of a novel bi-directional magnetized NdFeB/magnetostrictive/piezoelectric laminate

NASA Astrophysics Data System (ADS)

Leung, Chung Ming; Wang, Feifei; Wang, Ya

2016-06-01

A novel magnetoelectric (ME) laminated composite structure is proposed in this work, aiming to provide a good self-vibration cancellation performance under the magnetic field detection environment. The proposed structure consists of two Terfenol-D magnetostrictive alloy plates which are revised and length-magnetized by two NdFeB magnets bonded on the top surface of a thickness-polarized Pb(Zr, Ti)O3 (PZT) ceramic plate with separate electrodes. Experiments have shown that great vibration suppression up to 44 dB under harmonic disturbance was observed. The ME coefficient of the proposed structure also reaches up to ˜29 mV/Oe at non-resonance frequency and 758 mV/Oe at resonance frequency of 79 kHz which is ˜2 times larger than the traditional L-T Terfenol-D/PZT bilayer configuration of the same scale. Such performance improvement is achieved based on the bi-directional magnetic field bias (HBias) of two NdFeB magnets in magnetostrictive layer, internal in-series electrical wire connection in piezoelectric layer. The proposed design has great potential to be used for industrial applications associated with heavy environmental vibration noise.

Experimental and theoretical debate on efficient second harmonic generation in Bis (Cinnamic acid): Hexamine cocrystal

NASA Astrophysics Data System (ADS)

Vijayalakshmi, S.; Kalyanaraman, S.; Ravindran, T. R.

2014-02-01

Second harmonic generation (SHG) in Bis (Cinnamic acid): Hexamine cocrystal was extensively analyzed through charge transfer (CT). The CT interactions through hydrogen bonding were well established with the aid of vibrational analysis and Natural Bond Orbital (NBO) analysis. The retentivity of coplanar nature of the cinnamic acid in the cocrystal was confirmed through UV-Visible spectroscopy and supported by Raman studies. Structural analysis indicated the quinoidal character of the given material presenting a high SHG efficiency. The first order hyperpolarizability value was calculated theoretically by density functional theory (DFT) and Hartree-Fock (HF) methods in support for the large value of SHG.

Multiple-mode nonlinear free and forced vibrations of beams using finite element method

NASA Technical Reports Server (NTRS)

Mei, Chuh; Decha-Umphai, Kamolphan

1987-01-01

Multiple-mode nonlinear free and forced vibration of a beam is analyzed by the finite element method. The geometric nonlinearity is investigated. Inplane displacement and inertia (IDI) are also considered in the formulation. Harmonic force matrix is derived and explained. Nonlinear free vibration can be simply treated as a special case of the general forced vibration by setting the harmonic force matrix equal to zero. The effect of the higher modes is more pronouced for the clamped supported beam than the simply supported one. Beams without IDI yield more effect of the higher modes than the one with IDI. The effects of IDI are to reduce nonlinearity. For beams with end supports restrained from axial movement (immovable cases), only the hardening type nonlinearity is observed. However, beams of small slenderness ratio (L/R = 20) with movable end supports, the softening type nonlinearity is found. The concentrated force case yields a more severe response than the uniformly distributed force case. Finite element results are in good agreement with the solution of simple elliptic response, harmonic balance method, and Runge-Kutte method and experiment.

Self-excited multi-scale skin vibrations probed by optical tracking micro-motions of tracers on arms

NASA Astrophysics Data System (ADS)

Chen, Wei-Chia; Chen, Hsiang-Ying; Chen, Yu-Sheng; Tian, Yong; I, Lin

2017-07-01

The self-excited multi-scale mechanical vibrations, their sources and their mutual coupling of different regions on the forearms of supine subjects, are experimentally investigated, using a simple noncontact method, optical video microscopy, which provides 1 μm and 25 ms spatiotemporal resolutions. It is found that, in proximal regions far from the radial artery, the vibrations are the global vibrations of the entire forearm excited by remote sources, propagating through the trunk and the limb. The spectrum is mainly composed of peaks of very low frequency motion (down to 0.05 Hz), low frequency respiration modes, and heartbeat induced modes (about 1 Hz and its harmonics), standing out of the spectrum floor exhibiting power law decay. The nonlinear mode-mode coupling leads to the cascaded modulations of higher frequency modes by lower frequency modes. The nearly identical waveforms without detectable phase delays for a pair of signals along or transverse to the meridian of regions far away from the artery rule out the detectable contribution from the propagation of Qi, some kind of collective excitation which more efficiently propagates along meridians, according to the Chinese medicine theory. Around the radial artery, in addition to the global vibration, the local vibration spectrum shows very slow breathing type vibration around 0.05 Hz, and the artery pulsation induced fundamental and higher harmonics with descending intensities up to the fifth harmonics, standing out of a flat spectrum floor. All the artery pulsation modes are also modulated by respiration and the very slow vibration.

Ground Vibration Generated by a Load Moving Along a Railway Track

NASA Astrophysics Data System (ADS)

SHENG, X.; JONES, C. J. C.; PETYT, M.

1999-11-01

The propagation of vibration generated by a harmonic or a constant load moving along a layered beam resting on the layered half-space is investigated theoretically in this paper. The solution to this problem can be used to study the ground vibration generated by the motion of a train axle load on a railway track. In this application, the ground is modelled as a number of parallel viscoelastic layers overlying an elastic half-space or a rigid foundation. The track, including the rails, rail pad, sleepers and ballast, is modelled as an infinite, layered beam structure. The modal nature of propagation in the ground for a chosen set of ground parameters is discussed and the results of the model are presented showing the characteristics of the vibration generated by a constant load and an oscillatory load at speeds below, near to, and above the lowest ground wave speed.

Theoretical and experimental studies on vibrational and nonlinear optic properties of guanidinium 3-nitrobenzoate. Differences and similarity between guanidinium 3-nitrobenzoate and guanidinium 4-nitrobenzoate complexes

NASA Astrophysics Data System (ADS)

Drozd, Marek

2018-03-01

According to literature data two structures of guanidine with nitrobenzoic acids are known. For guanidinium 4-nitrobenzoate the detailed studies of X-ray structure, vibrational and theoretical properties were performed. This compound was classified as second harmonic generator with efficiency of 3.3 times that KDP, standard crystal. On the contrary to mentioned above results for the guanidinium 3-nitrobenzoate the basic X-ray diffraction study was performed, only. On the basis of established crystallographic results, the detailed investigation of geometry and vibrational properties were made on the basis of theoretical calculation. According to this data the equilibrium geometry of investigated molecule was established. On the basis of this calculation the detailed computational studies of vibrational properties were performed. The theoretical IR and Raman frequencies, intensities and PED analysis are presented. Additionally, the NBO charges, HOMO and LUMO shapes and NLO properties of titled crystal were calculated. On the basis of these results the crystal was classified as second order generator in NLO but with bigger efficiency that guanidinium 4-nitorobenzoate compound. The obtained data are compared with experimental crystallographic and vibrational results for real crystal of guanidinium 3-nitrobenzoate. Additionally, the theoretical vibrational spectra are compared with literature calculations of guanidinium 4-nitrobenzoate compound.

Conformational, structural, vibrational and quantum chemical analysis on 4-aminobenzohydrazide and 4-hydroxybenzohydrazide--a comparative study.

PubMed

Arjunan, V; Jayaprakash, A; Carthigayan, K; Periandy, S; Mohan, S

2013-05-01

Experimental and theoretical quantum chemical studies were carried out on 4-hydroxybenzohydrazide (4HBH) and 4-aminobenzohydrazide (4ABH) using FTIR and FT-Raman spectral data. The structural characteristics and vibrational spectroscopic analysis were carried performed by quantum chemical methods with the hybrid exchange-correlation functional B3LYP using 6-31G(**), 6-311++G(**) and aug-cc-pVDZ basis sets. The most stable conformer of the title compounds have been determined from the analysis of potential energy surface. The stable molecular geometries, electronic and thermodynamic parameters, IR intensities, harmonic vibrational frequencies, depolarisation ratio and Raman intensities have been computed. Molecular electrostatic potential and frontier molecular orbitals were constructed to understand the electronic properties. The potential energy distributions (PEDs) were calculated to explain the mixing of fundamental modes. The theoretical geometrical parameters and the fundamental frequencies were compared with the experimental. The interactions of hydroxy and amino group substitutions on the characteristic vibrations of the ring and hydrazide group have been analysed. Copyright © 2013 Elsevier B.V. All rights reserved.

Molecular structure and spectroscopic characterization of Carbamazepine with experimental techniques and DFT quantum chemical calculations

NASA Astrophysics Data System (ADS)

Suhasini, M.; Sailatha, E.; Gunasekaran, S.; Ramkumaar, G. R.

2015-04-01

A systematic vibrational spectroscopic assignment and analysis of Carbamazepine has been carried out by using FT-IR, FT-Raman and UV spectral data. The vibrational analysis were aided by electronic structure calculations - ab initio (RHF) and hybrid density functional methods (B3LYP) performed with standard basis set 6-31G(d,p). Molecular equilibrium geometries, electronic energies, natural bond order analysis, harmonic vibrational frequencies and IR intensities have been computed. A detailed interpretation of the vibrational spectra of the molecule has been made on the basis of the calculated Potential Energy Distribution (PED) by VEDA program. UV-visible spectrum of the compound was also recorded and the electronic properties, such as HOMO and LUMO energies and λmax were determined by HF/6-311++G(d,p) Time-Dependent method. The thermodynamic functions of the title molecule were also performed using the RHF and DFT methods. The restricted Hartree-Fock and density functional theory-based nuclear magnetic resonance (NMR) calculation procedure was also performed, and it was used for assigning the 13C and 1H NMR chemical shifts of Carbamazepine.

FT-Raman, FT-IR and UV-visible spectral investigations and ab initio computations of anti-epileptic drug: Vigabatrin

NASA Astrophysics Data System (ADS)

Edwin, Bismi; Joe, I. Hubert

2013-10-01

Vibrational analysis of anti-epileptic drug vigabatrin, a structural GABA analog was carried out using NIR FT-Raman and FTIR spectroscopic techniques. The equilibrium geometry, various bonding features and harmonic vibrational wavenumbers were studied using density functional theory method. The detailed interpretation of the vibrational spectra has been carried out with the aid of VEDA.4 program. Vibrational spectra, natural bond orbital analysis and optimized molecular structure show clear evidence for the effect of electron charge transfer on the activity of the molecule. Predicted electronic absorption spectrum from TD-DFT calculation has been compared with the UV-vis spectrum. The Mulliken population analysis on atomic charges and the HOMO-LUMO energy were also calculated. Good consistency is found between the calculated results and experimental data for the electronic absorption as well as IR and Raman spectra. The blue-shifting of the Csbnd C stretching wavenumber reveals that the vinyl group is actively involved in the conjugation path. The NBO analysis confirms the occurrence of intramolecular hyperconjugative interactions resulting in ICT causing stabilization of the system.

Coherent control of acoustic vibrations in metal nanoparticles and thin films with sequences of femtosecond pulses: Harmonic-oscillator model

NASA Astrophysics Data System (ADS)

Zheltikov, A. M.

2002-08-01

A harmonic oscillator model is used to demonstrate the possibility of coherent control of acoustic vibrations of metal nanoparticles and thin films with sequences of femtosecond laser pulses. When the interval between the pulses in such a sequence is chosen equal to the oscillation period of the expansion mode of a nanoscale system, the relevant acoustic vibrations can be excited in a resonant and selective way. Sequences of femtosecond pulses with picosecond time intervals between the pulses are shown to be ideally suited for a resonant excitation and coherent control of acoustic modes of silver nanoparticles.

Nonlinear vibrations of thin arbitrarily laminated composite plates subjected to harmonic excitations using DKT elements

NASA Astrophysics Data System (ADS)

Chiang, C. K.; Xue, David Y.; Mei, Chuh

1993-04-01

A finite element formulation is presented for determining the large-amplitude free and steady-state forced vibration response of arbitrarily laminated anisotropic composite thin plates using the Discrete Kirchhoff Theory (DKT) triangular elements. The nonlinear stiffness and harmonic force matrices of an arbitrarily laminated composite triangular plate element are developed for nonlinear free and forced vibration analyses. The linearized updated-mode method with nonlinear time function approximation is employed for the solution of the system nonlinear eigenvalue equations. The amplitude-frequency relations for convergence with gridwork refinement, triangular plates, different boundary conditions, lamination angles, number of plies, and uniform versus concentrated loads are presented.

Nonlinear vibrations of thin arbitrarily laminated composite plates subjected to harmonic excitations using DKT elements

NASA Technical Reports Server (NTRS)

Chiang, C. K.; Xue, David Y.; Mei, Chuh

1993-01-01

A finite element formulation is presented for determining the large-amplitude free and steady-state forced vibration response of arbitrarily laminated anisotropic composite thin plates using the Discrete Kirchhoff Theory (DKT) triangular elements. The nonlinear stiffness and harmonic force matrices of an arbitrarily laminated composite triangular plate element are developed for nonlinear free and forced vibration analyses. The linearized updated-mode method with nonlinear time function approximation is employed for the solution of the system nonlinear eigenvalue equations. The amplitude-frequency relations for convergence with gridwork refinement, triangular plates, different boundary conditions, lamination angles, number of plies, and uniform versus concentrated loads are presented.

Magneto-Radar Hidden Metal Detector

DOEpatents

McEwan, Thomas E.

2005-07-05

A varying magnetic field excites slight vibrations in an object and a radar sensor detects the vibrations at a harmonic of the excitation frequency. The synergy of the magnetic excitation and radar detection provides increased detection range compared to conventional magnetic metal detectors. The radar rejects background clutter by responding only to reflecting objects that are vibrating at a harmonic excitation field, thereby significantly improving detection reliability. As an exemplary arrangement, an ultra-wideband micropower impulse radar (MIR) is capable of being employed to provide superior materials penetration while providing range information. The magneto-radar may be applied to pre-screening magnetic resonance imaging (MRI) patients, landmine detection and finding hidden treasures.

Experimental and computational study on molecular structure and vibrational analysis of an antihyperglycemic biomolecule: Gliclazide

NASA Astrophysics Data System (ADS)

Karakaya, Mustafa; Kürekçi, Mehmet; Eskiyurt, Buse; Sert, Yusuf; Çırak, Çağrı

2015-01-01

In present study, the experimental and theoretical harmonic vibrational frequencies of gliclazide molecule have been investigated. The experimental FT-IR (400-4000 cm-1) and Laser-Raman spectra (100-4000 cm-1) of the molecule in the solid phase were recorded. Theoretical vibrational frequencies and geometric parameters (bond lengths and bond angles) have been calculated using ab initio Hartree Fock (HF), density functional theory (B3LYP hybrid function) methods with 6-311++G(d,p) and 6-31G(d,p) basis sets by Gaussian 09W program. The assignments of the vibrational frequencies were performed by potential energy distribution (PED) analysis by using VEDA 4 program. Theoretical optimized geometric parameters and vibrational frequencies have been compared with the corresponding experimental data, and they have been shown to be in a good agreement with each other. Also, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies have been found.

Experimental and computational study on molecular structure and vibrational analysis of an antihyperglycemic biomolecule: gliclazide.

PubMed

Karakaya, Mustafa; Kürekçi, Mehmet; Eskiyurt, Buse; Sert, Yusuf; Çırak, Çağrı

2015-01-25

In present study, the experimental and theoretical harmonic vibrational frequencies of gliclazide molecule have been investigated. The experimental FT-IR (400-4000 cm(-1)) and Laser-Raman spectra (100-4000 cm(-1)) of the molecule in the solid phase were recorded. Theoretical vibrational frequencies and geometric parameters (bond lengths and bond angles) have been calculated using ab initio Hartree Fock (HF), density functional theory (B3LYP hybrid function) methods with 6-311++G(d,p) and 6-31G(d,p) basis sets by Gaussian 09W program. The assignments of the vibrational frequencies were performed by potential energy distribution (PED) analysis by using VEDA 4 program. Theoretical optimized geometric parameters and vibrational frequencies have been compared with the corresponding experimental data, and they have been shown to be in a good agreement with each other. Also, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies have been found. Copyright © 2014 Elsevier B.V. All rights reserved.

A Structural Theory of Pitch1,2,3

PubMed Central

Laudanski, Jonathan; Zheng, Yi

2014-01-01

Abstract Musical notes can be ordered from low to high along a perceptual dimension called “pitch”. A characteristic property of these sounds is their periodic waveform, and periodicity generally correlates with pitch. Thus, pitch is often described as the perceptual correlate of the periodicity of the sound’s waveform. However, the existence and salience of pitch also depends in a complex way on other factors, in particular harmonic content. For example, periodic sounds made of high-order harmonics tend to have a weaker pitch than those made of low-order harmonics. Here we examine the theoretical proposition that pitch is the perceptual correlate of the regularity structure of the vibration pattern of the basilar membrane, across place and time—a generalization of the traditional view on pitch. While this proposition also attributes pitch to periodic sounds, we show that it predicts differences between resolved and unresolved harmonic complexes and a complex domain of existence of pitch, in agreement with psychophysical experiments. We also present a possible neural mechanism for pitch estimation based on coincidence detection, which does not require long delays, in contrast with standard temporal models of pitch. PMID:26464959

An investigation of adaptive controllers for helicopter vibration and the development of a new dual controller

NASA Technical Reports Server (NTRS)

Mookerjee, P.; Molusis, J. A.; Bar-Shalom, Y.

1985-01-01

An investigation of the properties important for the design of stochastic adaptive controllers for the higher harmonic control of helicopter vibration is presented. Three different model types are considered for the transfer relationship between the helicopter higher harmonic control input and the vibration output: (1) nonlinear; (2) linear with slow time varying coefficients; and (3) linear with constant coefficients. The stochastic controller formulations and solutions are presented for a dual, cautious, and deterministic controller for both linear and nonlinear transfer models. Extensive simulations are performed with the various models and controllers. It is shown that the cautious adaptive controller can sometimes result in unacceptable vibration control. A new second order dual controller is developed which is shown to modify the cautious adaptive controller by adding numerator and denominator correction terms to the cautious control algorithm. The new dual controller is simulated on a simple single-control vibration example and is found to achieve excellent vibration reduction and significantly improves upon the cautious controller.

Method for targetless tracking subpixel in-plane movements.

PubMed

Espinosa, Julian; Perez, Jorge; Ferrer, Belen; Mas, David

2015-09-01

We present a targetless motion tracking method for detecting planar movements with subpixel accuracy. This method is based on the computation and tracking of the intersection of two nonparallel straight-line segments in the image of a moving object in a scene. The method is simple and easy to implement because no complex structures have to be detected. It has been tested and validated using a lab experiment consisting of a vibrating object that was recorded with a high-speed camera working at 1000 fps. We managed to track displacements with an accuracy of hundredths of pixel or even of thousandths of pixel in the case of tracking harmonic vibrations. The method is widely applicable because it can be used for distance measuring amplitude and frequency of vibrations with a vision system.

Molecular structure, vibrational spectra, AIM, HOMO-LUMO, NBO, UV, first order hyperpolarizability, analysis of 3-thiophenecarboxylic acid monomer and dimer by Hartree-Fock and density functional theory

NASA Astrophysics Data System (ADS)

Issaoui, Noureddine; Ghalla, Houcine; Muthu, S.; Flakus, H. T.; Oujia, Brahim

2015-02-01

In this work, the molecular structure, harmonic vibrational frequencies, UV, NBO and AIM of 3-thiophenecarboxilic acid (abbreviated as 3-TCA) monomer and dimer has been investigated. The FT-IR and FT-Raman spectra were recorded. The ground-state molecular geometry and vibrational frequencies have been calculated by using the Hartree-Fock (HF) and density functional theory (DFT)/B3LYP methods and 6-311++G(d,p) as a basis set. The fundamental vibrations were assigned on the basis of the total energy distribution (TED) of the vibrational modes, calculated with VEDA program. Comparison of the observed fundamental vibrational frequencies of 3-TCA with calculated results by HF and DFT methods indicates that B3LYP is better to HF method for molecular vibrational problems. The difference between the observed and scaled wavenumber values is very small. The theoretically predicted FT-IR and FT-Raman spectra of the title compound have been constructed. A study on the Mulliken atomic charges, the electronic properties were performed by time-dependent DFT (TD-DFT) approach, frontier molecular orbitals (HOMO-LUMO), molecular electrostatic potential (MEP) and thermodynamic properties have been performed. The electric dipole moment (μ) and the first hyperpolarizability (β) values of the investigated molecule have been also computed.

Molecular structure, vibrational spectra, AIM, HOMO-LUMO, NBO, UV, first order hyperpolarizability, analysis of 3-thiophenecarboxylic acid monomer and dimer by Hartree-Fock and density functional theory.

PubMed

Issaoui, Noureddine; Ghalla, Houcine; Muthu, S; Flakus, H T; Oujia, Brahim

2015-02-05

In this work, the molecular structure, harmonic vibrational frequencies, UV, NBO and AIM of 3-thiophenecarboxilic acid (abbreviated as 3-TCA) monomer and dimer has been investigated. The FT-IR and FT-Raman spectra were recorded. The ground-state molecular geometry and vibrational frequencies have been calculated by using the Hartree-Fock (HF) and density functional theory (DFT)/B3LYP methods and 6-311++G(d,p) as a basis set. The fundamental vibrations were assigned on the basis of the total energy distribution (TED) of the vibrational modes, calculated with VEDA program. Comparison of the observed fundamental vibrational frequencies of 3-TCA with calculated results by HF and DFT methods indicates that B3LYP is better to HF method for molecular vibrational problems. The difference between the observed and scaled wavenumber values is very small. The theoretically predicted FT-IR and FT-Raman spectra of the title compound have been constructed. A study on the Mulliken atomic charges, the electronic properties were performed by time-dependent DFT (TD-DFT) approach, frontier molecular orbitals (HOMO-LUMO), molecular electrostatic potential (MEP) and thermodynamic properties have been performed. The electric dipole moment (μ) and the first hyperpolarizability (β) values of the investigated molecule have been also computed. Copyright © 2014 Elsevier B.V. All rights reserved.

Method and apparatus for vibrating a substrate during material formation

DOEpatents

Bailey, Jeffrey A [Richland, WA; Roger, Johnson N [Richland, WA; John, Munley T [Benton City, WA; Walter, Park R [Benton City, WA

2008-10-21

A method and apparatus for affecting the properties of a material include vibrating the material during its formation (i.e., "surface sifting"). The method includes the steps of providing a material formation device and applying a plurality of vibrations to the material during formation, which vibrations are oscillations having dissimilar, non-harmonic frequencies and at least two different directions. The apparatus includes a plurality of vibration sources that impart vibrations to the material.

Molecular structure, nonlinear optical studies and spectroscopic analysis of chalcone derivative (2E)-3-[4-(methylsulfanyl) phenyl]-1-(3-bromophenyl) prop-2-en-1-one by DFT calculations

NASA Astrophysics Data System (ADS)

Kumar, Amit; Kumar, Rajesh; Gupta, Archana; Tandon, Poonam; D'silva, E. Deepak

2017-12-01

A collective experimental and theoretical study was conducted on the molecular structure and vibrational spectra of nonlinear optical chalcone derivative (2E)-3-[4-(methylsulfanyl) phenyl]-1-(3-bromophenyl) prop-2-en-1-one (3Br4MSP). The FT-IR and FT-Raman spectra of the molecule in the solid phase have been recorded. Density functional theory (DFT) calculations at B3LYP level with 6-311++G (d,p) basis set have been carried out to derive useful information about the molecular structure and to assign the relevant electronic and vibrational features. These calculations reveal that the optimized geometry closely resembles the experimental XRD data. The vibrational spectra were analyzed on the basis of the potential energy distribution (PED) of each vibrational mode, which allowed us to obtain a quantitative as well as qualitative interpretation of FT-IR and FT-Raman spectra. The UV-vis spectrum was recorded in methanol solution. The excited state properties have been determined by TD-DFT method and the effect of solvent was analyzed by PCM model. The most prominent transition corresponds to π→π∗. The reactivity parameters as chemical potential, global hardness, and electrophilicity index have also been calculated. To provide an explicit assignment and analysis of 13C and 1H NMR spectra, theoretical calculations on chemical shift of the title compound were done through GIAO method at B3LYP/6-311++G (d,p) level. The Mulliken's population analysis shows one of the simplest pictures of charge distribution. The standard statistical thermodynamic functions like heat capacity at constant pressure (Cop,m), entropy (Som) and enthalpy (Hom) were obtained from the theoretical harmonic frequencies for the optimized molecule. The nonlinear optical properties of title molecule are also addressed theoretically. Two contributions, vibrational and electronic, to the electrical properties polarizability and first order hyperpolarizability of 3Br4MSP have been evaluated using the self-consistent field wave functions within the double harmonic oscillator approximation.

Responses of bistable piezoelectric-composite energy harvester by means of recurrences

NASA Astrophysics Data System (ADS)

Syta, Arkadiusz; Bowen, Christopher R.; Kim, H. Alicia; Rysak, Andrzej; Litak, Grzegorz

2016-08-01

In this paper we examine the modal response of a bistable electro-mechanical energy harvesting device based on characterization of the experimental time-series. A piezoelectric element attached to a vibrating bistable carbon-fibre reinforced polymer laminate plate was used for the conversion of mechanical vibrations to electrical energy under harmonic excitations at a variety of frequencies and amplitudes. The inherent bistability of the mechanical resonator and snap-through phenomenon between stable states were exploited for energy harvesting. To identify the dynamics of the response of the studied harvesting structure and the associated output power generation we used the Fourier spectrum and Recurrence Quantification Analysis (RQA).

Helicopter rotor dynamics and aeroelasticity - Some key ideas and insights

NASA Technical Reports Server (NTRS)

Friedmann, Peretz P.

1990-01-01

Four important current topics in helicopter rotor dynamics and aeroelasticity are discussed: (1) the role of geometric nonlinearities in rotary-wing aeroelasticity; (2) structural modeling, free vibration, and aeroelastic analysis of composite rotor blades; (3) modeling of coupled rotor/fuselage areomechanical problems and their active control; and (4) use of higher-harmonic control for vibration reduction in helicopter rotors in forward flight. The discussion attempts to provide an improved fundamental understanding of the current state of the art. In this way, future research can be focused on problems which remain to be solved instead of producing marginal improvements on problems which are already understood.

Semi-active control of helicopter vibration using controllable stiffness and damping devices

NASA Astrophysics Data System (ADS)

Anusonti-Inthra, Phuriwat

Semi-active concepts for helicopter vibration reduction are developed and evaluated in this dissertation. Semi-active devices, controllable stiffness devices or controllable orifice dampers, are introduced; (i) in the blade root region (rotor-based concept) and (ii) between the rotor and the fuselage as semi-active isolators (in the non-rotating frame). Corresponding semi-active controllers for helicopter vibration reduction are also developed. The effectiveness of the rotor-based semi-active vibration reduction concept (using stiffness and damping variation) is demonstrated for a 4-bladed hingeless rotor helicopter in moderate- to high-speed forward flight. A sensitivity study shows that the stiffness variation of root element can reduce hub vibrations when proper amplitude and phase are used. Furthermore, the optimal semi-active control scheme can determine the combination of stiffness variations that produce significant vibration reduction in all components of vibratory hub loads simultaneously. It is demonstrated that desired cyclic variations in properties of the blade root region can be practically achieved using discrete controllable stiffness devices and controllable dampers, especially in the flap and lag directions. These discrete controllable devices can produce 35--50% reduction in a composite vibration index representing all components of vibratory hub loads. No detrimental increases are observed in the lower harmonics of blade loads and blade response (which contribute to the dynamic stresses) and controllable device internal loads, when the optimal stiffness and damping variations are introduced. The effectiveness of optimal stiffness and damping variations in reducing hub vibration is retained over a range of cruise speeds and for variations in fundamental rotor properties. The effectiveness of the semi-active isolator is demonstrated for a simplified single degree of freedom system representing the semi-active isolation system. The rotor, represented by a lumped mass under harmonic force excitation, is supported by a spring and a parallel damper on the fuselage (assumed to have infinite mass). Properties of the spring or damper can then be controlled to reduce transmission of the force into the fuselage or the support structure. This semi-active isolation concept can produce additional 30% vibration reduction beyond the level achieved by a passive isolator. Different control schemes (i.e. open-loop, closed-loop, and closed-loop adaptive schemes) are developed and evaluated to control transmission of vibratory loads to the support structure (fuselage), and it is seen that a closed-loop adaptive controller is required to retain vibration reduction effectiveness when there is a change in operating condition. (Abstract shortened by UMI.)

Ab initio structural and spectroscopic study of HPS{sup x} and HSP{sup x} (x = 0,+1,−1) in the gas phase

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

Yaghlane, Saida Ben; Cotton, C. Eric; Francisco, Joseph S., E-mail: francisc@purdue.edu, E-mail: hochlaf@univ-mlv.fr

2013-11-07

Accurate ab initio computations of structural and spectroscopic parameters for the HPS/HSP molecules and corresponding cations and anions have been performed. For the electronic structure computations, standard and explicitly correlated coupled cluster techniques in conjunction with large basis sets have been adopted. In particular, we present equilibrium geometries, rotational constants, harmonic vibrational frequencies, adiabatic ionization energies, electron affinities, and, for the neutral species, singlet-triplet relative energies. Besides, the full-dimensional potential energy surfaces (PESs) for HPS{sup x} and HSP{sup x} (x = −1,0,1) systems have been generated at the standard coupled cluster level with a basis set of augmented quintuple-zeta quality.more » By applying perturbation theory to the calculated PESs, an extended set of spectroscopic constants, including τ, first-order centrifugal distortion and anharmonic vibrational constants has been obtained. In addition, the potentials have been used in a variational approach to deduce the whole pattern of vibrational levels up to 4000 cm{sup −1} above the minima of the corresponding PESs.« less

Generalized theoretical method for the interaction between arbitrary nonuniform electric field and molecular vibrations: Toward near-field infrared spectroscopy and microscopy

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

Iwasa, Takeshi, E-mail: tiwasa@mail.sci.hokudai.ac.jp; Takenaka, Masato; Taketsugu, Tetsuya

A theoretical method to compute infrared absorption spectra when a molecule is interacting with an arbitrary nonuniform electric field such as near-fields is developed and numerically applied to simple model systems. The method is based on the multipolar Hamiltonian where the light-matter interaction is described by a spatial integral of the inner product of the molecular polarization and applied electric field. The computation scheme is developed under the harmonic approximation for the molecular vibrations and the framework of modern electronic structure calculations such as the density functional theory. Infrared reflection absorption and near-field infrared absorption are considered as model systems.more » The obtained IR spectra successfully reflect the spatial structure of the applied electric field and corresponding vibrational modes, demonstrating applicability of the present method to analyze modern nanovibrational spectroscopy using near-fields. The present method can use arbitral electric fields and thus can integrate two fields such as computational chemistry and electromagnetics.« less

Generalized theoretical method for the interaction between arbitrary nonuniform electric field and molecular vibrations: Toward near-field infrared spectroscopy and microscopy.

PubMed

Iwasa, Takeshi; Takenaka, Masato; Taketsugu, Tetsuya

2016-03-28

A theoretical method to compute infrared absorption spectra when a molecule is interacting with an arbitrary nonuniform electric field such as near-fields is developed and numerically applied to simple model systems. The method is based on the multipolar Hamiltonian where the light-matter interaction is described by a spatial integral of the inner product of the molecular polarization and applied electric field. The computation scheme is developed under the harmonic approximation for the molecular vibrations and the framework of modern electronic structure calculations such as the density functional theory. Infrared reflection absorption and near-field infrared absorption are considered as model systems. The obtained IR spectra successfully reflect the spatial structure of the applied electric field and corresponding vibrational modes, demonstrating applicability of the present method to analyze modern nanovibrational spectroscopy using near-fields. The present method can use arbitral electric fields and thus can integrate two fields such as computational chemistry and electromagnetics.

Correlation of atomic packing with the boson peak in amorphous alloys

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

Yang, W. M.; Key Laboratory of Magnetic Materials and Devices, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo 315201; School of Materials Science and Engineering, Southeast University, Nanjing 211189

2014-09-28

Boson peaks (BP) have been observed from phonon specific heats in 10 studied amorphous alloys. Two Einstein-type vibration modes were proposed in this work and all data can be fitted well. By measuring and analyzing local atomic structures of studied amorphous alloys and 56 reported amorphous alloys, it is found that (a) the BP originates from local harmonic vibration modes associated with the lengths of short-range order (SRO) and medium-range order (MRO) in amorphous alloys, and (b) the atomic packing in amorphous alloys follows a universal scaling law, i.e., the ratios of SRO and MRO lengths to solvent atomic diametermore » are 3 and 7, respectively, which exact match with length ratios of BP vibration frequencies to Debye frequency for the studied amorphous alloys. This finding provides a new perspective for atomic packing in amorphous materials, and has significant implications for quantitative description of the local atomic orders and understanding the structure-property relationship.« less

Molecular structure and vibrational spectra of Bis(melaminium) terephthalate dihydrate: A DFT computational study

NASA Astrophysics Data System (ADS)

Tanak, Hasan; Marchewka, Mariusz K.; Drozd, Marek

2013-03-01

The experimental and theoretical vibrational spectra of Bis(melaminium) terephthalate dihydrate were studied. The Fourier transform infrared (FT-IR) spectra of the Bis(melaminium) terephthalate dihydrate and its deuterated analogue were recorded in the solid phase. The molecular geometry and vibrational frequencies of Bis(melaminium) terephthalate dihydrate in the ground state have been calculated by using the density functional method (B3LYP) with 6-31++G(d,p) basis set. The results of the optimized molecular structure are presented and compared with the experimental X-ray diffraction. The molecule contains the weak hydrogen bonds of Nsbnd H⋯O, Nsbnd H⋯N and Osbnd H⋯O types, and those bonds are calculated with DFT method. In addition, molecular electrostatic potential, frontier molecular orbitals and natural bond orbital analysis of the title compound were investigated by theoretical calculations. The lack of the second harmonic generation (SHG) confirms the presence of macroscopic center of inversion.

Molecular structure and vibrational spectra of Bis(melaminium) terephthalate dihydrate: a DFT computational study.

PubMed

Tanak, Hasan; Marchewka, Mariusz K; Drozd, Marek

2013-03-15

The experimental and theoretical vibrational spectra of Bis(melaminium) terephthalate dihydrate were studied. The Fourier transform infrared (FT-IR) spectra of the Bis(melaminium) terephthalate dihydrate and its deuterated analogue were recorded in the solid phase. The molecular geometry and vibrational frequencies of Bis(melaminium) terephthalate dihydrate in the ground state have been calculated by using the density functional method (B3LYP) with 6-31++G(d,p) basis set. The results of the optimized molecular structure are presented and compared with the experimental X-ray diffraction. The molecule contains the weak hydrogen bonds of N-H···O, N-H···N and O-H···O types, and those bonds are calculated with DFT method. In addition, molecular electrostatic potential, frontier molecular orbitals and natural bond orbital analysis of the title compound were investigated by theoretical calculations. The lack of the second harmonic generation (SHG) confirms the presence of macroscopic center of inversion. Copyright © 2012 Elsevier B.V. All rights reserved.

Twin rotor damper for the damping of stochastically forced vibrations using a power-efficient control algorithm

NASA Astrophysics Data System (ADS)

Bäumer, Richard; Terrill, Richard; Wollnack, Simon; Werner, Herbert; Starossek, Uwe

2018-01-01

The twin rotor damper (TRD), an active mass damper, uses the centrifugal forces of two eccentrically rotating control masses. In the continuous rotation mode, the preferred mode of operation, the two eccentric control masses rotate with a constant angular velocity about two parallel axes, creating, under further operational constraints, a harmonic control force in a single direction. In previous theoretical work, it was shown that this mode of operation is effective for the damping of large, harmonic vibrations of a single degree of freedom (SDOF) oscillator. In this paper, the SDOF oscillator is assumed to be affected by a stochastic excitation force and consequently responds with several frequencies. Therefore, the TRD must deviate from the continuous rotation mode to ensure the anti-phasing between the harmonic control force of the TRD and the velocity of the SDOF oscillator. It is found that the required deviation from the continuous rotation mode increases with lower vibration amplitude. Therefore, an operation of the TRD in the continuous rotation mode is no longer efficient below a specific vibration-amplitude threshold. To additionally dampen vibrations below this threshold, the TRD can switch to another, more energy-consuming mode of operation, the swinging mode in which both control masses oscillate about certain angular positions. A power-efficient control algorithm is presented which uses the continuous rotation mode for large vibrations and the swinging mode for small vibrations. To validate the control algorithm, numerical and experimental investigations are performed for a single degree of freedom oscillator under stochastic excitation. Using both modes of operation, it is shown that the control algorithm is effective for the cases of free and stochastically forced vibrations of arbitrary amplitude.

Comparing the accuracy of perturbative and variational calculations for predicting fundamental vibrational frequencies of dihalomethanes

NASA Astrophysics Data System (ADS)

Krasnoshchekov, Sergey V.; Schutski, Roman S.; Craig, Norman C.; Sibaev, Marat; Crittenden, Deborah L.

2018-02-01

Three dihalogenated methane derivatives (CH2F2, CH2FCl, and CH2Cl2) were used as model systems to compare and assess the accuracy of two different approaches for predicting observed fundamental frequencies: canonical operator Van Vleck vibrational perturbation theory (CVPT) and vibrational configuration interaction (VCI). For convenience and consistency, both methods employ the Watson Hamiltonian in rectilinear normal coordinates, expanding the potential energy surface (PES) as a Taylor series about equilibrium and constructing the wavefunction from a harmonic oscillator product basis. At the highest levels of theory considered here, fourth-order CVPT and VCI in a harmonic oscillator basis with up to 10 quanta of vibrational excitation in conjunction with a 4-mode representation sextic force field (SFF-4MR) computed at MP2/cc-pVTZ with replacement CCSD(T)/aug-cc-pVQZ harmonic force constants, the agreement between computed fundamentals is closer to 0.3 cm-1 on average, with a maximum difference of 1.7 cm-1. The major remaining accuracy-limiting factors are the accuracy of the underlying electronic structure model, followed by the incompleteness of the PES expansion. Nonetheless, computed and experimental fundamentals agree to within 5 cm-1, with an average difference of 2 cm-1, confirming the utility and accuracy of both theoretical models. One exception to this rule is the formally IR-inactive but weakly allowed through Coriolis-coupling H-C-H out-of-plane twisting mode of dichloromethane, whose spectrum we therefore revisit and reassign. We also investigate convergence with respect to order of CVPT, VCI excitation level, and order of PES expansion, concluding that premature truncation substantially decreases accuracy, although VCI(6)/SFF-4MR results are still of acceptable accuracy, and some error cancellation is observed with CVPT2 using a quartic force field.

Nonlinear vibration behaviors of high-Tc superconducting bulks in an applied permanent magnetic array field

NASA Astrophysics Data System (ADS)

Li, Jipeng; Li, Haitao; Zheng, Jun; Zheng, Botian; Huang, Huan; Deng, Zigang

2017-06-01

The nonlinear vibration of high temperature superconducting (HTS) bulks in an applied permanent magnetic array (Halbach array) field, as a precondition for commercial application to HTS maglev train and HTS bearing, is systematically investigated. This article reports the actual vibration rules of HTS bulks from three aspects. First, we propose a new numerical model to simplify the calculation of levitation force. This model could provide precise simulations, especially the estimation of eigenfrequency. Second, an approximate analytic solution of the vibration of the HTS bulks is obtained by using the method of harmonic balance. Finally, to verify the results mentioned above, we measure the vertical vibration acceleration signals of an HTS maglev model, consisting of eight YBaCuO bulks, oscillating freely above a Halbach array with large displacement excitation. Higher order harmonic components, which indicate the nonlinear vibration phenomenon, are detected in the responses. All the three results are compared and agreed well with each other. This study combines the experimental and theoretical analyses and provides a deep understanding of the physical phenomenon of the nonlinear vibration and is meaningful for the vibration control of the relevant applications.

Non-label bioimaging utilizing scattering lights

NASA Astrophysics Data System (ADS)

Watanabe, Tomonobu M.; Ichimura, Taro; Fujita, Hideaki

2017-04-01

Optical microscopy is an indispensable tool for medical and life sciences. Especially, the microscopes utilized with scattering light offer a detailed internal observation of living specimens in real time because of their non-labeling and non-invasive capability. We here focus on two kinds of scattering lights, Raman scattering light and second harmonic generation light. Raman scattering light includes the information of all the molecular vibration modes of the molecules, and can be used to distinguish types and/or state of cell. Second harmonic generation light is derived from electric polarity of proteins in the specimen, and enables to detect their structural change. In this conference, we would like to introduce our challenges to extract biological information from those scattering lights.

Structural, vibrational and thermodynamic properties of Mg2 FeH6 complex hydride

NASA Astrophysics Data System (ADS)

Zhou, H. L.; Yu, Y.; Zhang, H. F.; Gao, T.

2011-02-01

Mg2FeH6, which has one of the highest hydrogen storage capacities among Mg based 3d-transitional metal hydrides, is considered as an attractive material for hydrogen storage. Within density-functional perturbation theory (DFPT), we have investigated the structural, vibrational and thermodynamic properties of Mg2FeH6. The band structure calculation shows that this compound is a semiconductor with a direct X-X energy gap of 1.96 eV. The calculated phonon frequencies for the Raman-active and the infrared-active modes are assigned. The phonon dispersion curves together with the corresponding phonon density of states and longitudinal-transverse optical (LO-TO) splitting are also calculated. Findings are also presented for the temperature-dependent behaviors of some thermodynamic properties such as free energy, internal energy, entropy and heat capacity within the quasi-harmonic approximation based on the calculated phonon density of states.

Substitution effect on a hydroxylated chalcone: Conformational, topological and theoretical studies

NASA Astrophysics Data System (ADS)

Custodio, Jean M. F.; Vaz, Wesley F.; de Andrade, Fabiano M.; Camargo, Ademir J.; Oliveira, Guilherme R.; Napolitano, Hamilton B.

2017-05-01

The effect of substituents on two hydroxylated chalcones was studied in this work. The first chalcone, with a dimethylamine group (HY-DAC) and the second, with three methoxy groups (HY-TRI) were synthesized and crystallized from ethanol on centrosymmetric space group P21/c. The geometric parameters and supramolecular arrangement for both structures obtained from single crystal X-ray diffraction data were analyzed. The intermolecular interactions were investigated by Hirshfeld surfaces with their respective 2D plot for quantification of each type of contact. Additionally, the observed interactions were characterized by QTAIM analysis, and DFT calculations were applied for theoretical vibrational spectra, localization and quantification of frontier orbitals and potential electrostatic map. The flatness of both structures was affected by the substituents, which led to different monoclinic crystalline packing. The calculated harmonic vibrational frequencies and homo-lumo gap confirmed the stability of the structures, while intermolecular interactions were confirmed by potential electrostatic map and QTAIM analysis.

Structure-activity relations of 2-(methylthio)benzimidazole by FTIR, FT-Raman, NMR, DFT and conceptual DFT methods.

PubMed

Arjunan, V; Raj, Arushma; Ravindran, P; Mohan, S

2014-01-24

The vibrational fundamental modes of 2-(methylthio)benzimidazole (2MTBI) have been analysed by combining FTIR, FT-Raman and quantum chemical calculations. The structural parameters of the compound are determined from the optimised geometry by B3LYP with 6-31G(∗∗), 6-311++G(∗∗) and cc-pVTZ basis sets and giving energies, harmonic vibrational frequencies, depolarisation ratios, IR intensities and Raman activities. (1)H and (13)C NMR spectra have been analysed and (1)H and (13)C nuclear magnetic resonance chemical shifts are calculated using the gauge independent atomic orbital (GIAO) method. The structure-activity relationship of the compound is also investigated by conceptual DFT methods. The chemical reactivity and site selectivity of the molecule has been determined with the help of global and local reactivity descriptors. Copyright © 2013 Elsevier B.V. All rights reserved.

A nonlinear energy sink with an energy harvester: Harmonically forced responses

NASA Astrophysics Data System (ADS)

Kremer, Daniel; Liu, Kefu

2017-12-01

This study intends to achieve simultaneous vibration suppression and energy harvesting using a variant form of nonlinear energy sink (NES). The proposed apparatus is not a true NES as its spring is not essentially nonlinear. In a previous study [22] (Journal of Sound and Vibration, 333 (20) (2014)), it has been shown that the apparatus demonstrates the transient behaviors similar to those of the NES. As a sequel, the present paper focuses on harmonically forced responses of the system. First, the approximate solutions of steady state responses are derived. Using the approximate solutions, the steady state behaviors are investigated by using the numerical continuation method. This is followed by an experimental study. The study has shown that under harmonic excitation, the proposed apparatus functions similarly to the NES with the typical behaviors such as strongly modulated responses, amplitude jumping, excitation level dependence, etc. Overall, the apparatus meets the design objectives: the vibration suppression and energy harvesting in a broadband manner.

Design optimization of a viscoelastic dynamic vibration absorber using a modified fixed-points theory.

PubMed

Wong, W O; Fan, R P; Cheng, F

2018-02-01

A viscoelastic dynamic vibration absorber (VDVA) is proposed for suppressing infrasonic vibrations of heavy structures because the traditional dynamic vibration absorber equipped with a viscous damper is not effective in suppressing low frequency vibrations. The proposed VDVA has an elastic spring and a viscoelastic damper with frequency dependent modulus and damping properties. The standard fixed-points theory cannot be applied to derive the optimum design parameters of the VDVA because both its stiffness and damping are frequency dependent. A modified fixed-points theory is therefore proposed to solve this problem. H ∞ design optimization of the proposed VDVA have been derived for the minimization of resonant vibration amplitude of a single degree-of-freedom system excited by harmonic forces or due to ground motions. The stiffness and damping of the proposed VDVA can be decoupled such that both of these two properties of the absorber can be tuned independently to their optimal values by following a specified procedure. The proposed VDVA with optimized design is tested numerically using two real commercial viscoelastic damping materials. It is found that the proposed viscoelastic absorber can provide much stronger vibration reduction effect than the conventional VDVA without the elastic spring.

Rotational Parameters from Vibronic Eigenfunctions of Jahn-Teller Active Molecules

NASA Astrophysics Data System (ADS)

Garner, Scott M.; Miller, Terry A.

2017-06-01

The structure in rotational spectra of many free radical molecules is complicated by Jahn-Teller distortions. Understanding the magnitudes of these distortions is vital to determining the equilibrium geometric structure and details of potential energy surfaces predicted from electronic structure calculations. For example, in the recently studied {\\widetilde{A}^2E^{''} } state of the NO_3 radical, the magnitudes of distortions are yet to be well understood as results from experimental spectroscopic studies of its vibrational and rotational structure disagree with results from electronic structure calculations of the potential energy surface. By fitting either vibrationally resolved spectra or vibronic levels determined by a calculated potential energy surface, we obtain vibronic eigenfunctions for the system as linear combinations of basis functions from products of harmonic oscillators and the degenerate components of the electronic state. Using these vibronic eigenfunctions we are able to predict parameters in the rotational Hamiltonian such as the Watson Jahn-Teller distortion term, h_1, and compare with the results from the analysis of rotational experiments.

Non-Linear Structural Dynamics Characterization using a Scanning Laser Vibrometer

NASA Technical Reports Server (NTRS)

Pai, P. F.; Lee, S.-Y.

2003-01-01

This paper presents the use of a scanning laser vibrometer and a signal decomposition method to characterize non-linear dynamics of highly flexible structures. A Polytec PI PSV-200 scanning laser vibrometer is used to measure transverse velocities of points on a structure subjected to a harmonic excitation. Velocity profiles at different times are constructed using the measured velocities, and then each velocity profile is decomposed using the first four linear mode shapes and a least-squares curve-fitting method. From the variations of the obtained modal \\ielocities with time we search for possible non-linear phenomena. A cantilevered titanium alloy beam subjected to harmonic base-excitations around the second. third, and fourth natural frequencies are examined in detail. Influences of the fixture mass. gravity. mass centers of mode shapes. and non-linearities are evaluated. Geometrically exact equations governing the planar, harmonic large-amplitude vibrations of beams are solved for operational deflection shapes using the multiple shooting method. Experimental results show the existence of 1:3 and 1:2:3 external and internal resonances. energy transfer from high-frequency modes to the first mode. and amplitude- and phase- modulation among several modes. Moreover, the existence of non-linear normal modes is found to be questionable.

Identification of Rotorcraft Structural Dynamics from Flight and Wind Tunnel Data

NASA Technical Reports Server (NTRS)

McKillip, Robert M., Jr.

1997-01-01

Excessive vibration remains one one of the most difficult problems that faces the helicopter industry today, affecting all production helicopters at some phase of their development. Vibrations in rotating structures may arise from external periodic dynamic airloads whose frequencies are are close to the natural frequencies of the rotating system itself. The goal for the structures engineer would thus be to design a structure as free from resonance effects as possible. In the case of a helicopter rotor blade these dynamic loads are a consequence of asymmetric airload distribution on the rotor blade in forward flight, leading to a rich collection of higher harmonic airloads that force rotor and airframe response. Accurate prediction of the dynamic characteristics of a helicopter rotor blade will provide the opportunity to affect in a positive manner noise intensity, vibration level, durability, reliability and operating costs by reducing objectionable frequencies or moving them to a different frequency range and thus providing us with a lower vibration rotor. In fact, the dynamic characteristics tend to define the operating limits of a rotorcraft. As computing power has increased greatly over the last decade, researchers and engineers have turned to analyzing the vibrational characteristics of aerospace structures at the design and development stage of the production of an aircraft. Modern rotor blade construction methods lead to products with low mass and low inherent damping so careful design and analysis is required to avoid resonance and an undesirable dynamic performance. In addition, accurate modal analysis is necessary for several current approaches in elastic system identification and active control.

Vibrational Heat Transport in Molecular Junctions

NASA Astrophysics Data System (ADS)

Segal, Dvira; Agarwalla, Bijay Kumar

2016-05-01

We review studies of vibrational energy transfer in a molecular junction geometry, consisting of a molecule bridging two heat reservoirs, solids or large chemical compounds. This setup is of interest for applications in molecular electronics, thermoelectrics, and nanophononics, and for addressing basic questions in the theory of classical and quantum transport. Calculations show that system size, disorder, structure, dimensionality, internal anharmonicities, contact interaction, and quantum coherent effects are factors that combine to determine the predominant mechanism (ballistic/diffusive), effectiveness (poor/good), and functionality (linear/nonlinear) of thermal conduction at the nanoscale. We review recent experiments and relevant calculations of quantum heat transfer in molecular junctions. We recount the Landauer approach, appropriate for the study of elastic (harmonic) phononic transport, and outline techniques that incorporate molecular anharmonicities. Theoretical methods are described along with examples illustrating the challenge of reaching control over vibrational heat conduction in molecules.

A new piezoelectric energy harvesting design concept: multimodal energy harvesting skin.

PubMed

Lee, Soobum; Youn, Byeng D

2011-03-01

This paper presents an advanced design concept for a piezoelectric energy harvesting (EH), referred to as multimodal EH skin. This EH design facilitates the use of multimodal vibration and enhances power harvesting efficiency. The multimodal EH skin is an extension of our previous work, EH skin, which was an innovative design paradigm for a piezoelectric energy harvester: a vibrating skin structure and an additional thin piezoelectric layer in one device. A computational (finite element) model of the multilayered assembly - the vibrating skin structure and piezoelectric layer - is constructed and the optimal topology and/or shape of the piezoelectric layer is found for maximum power generation from multiple vibration modes. A design rationale for the multimodal EH skin was proposed: designing a piezoelectric material distribution and external resistors. In the material design step, the piezoelectric material is segmented by inflection lines from multiple vibration modes of interests to minimize voltage cancellation. The inflection lines are detected using the voltage phase. In the external resistor design step, the resistor values are found for each segment to maximize power output. The presented design concept, which can be applied to any engineering system with multimodal harmonic-vibrating skins, was applied to two case studies: an aircraft skin and a power transformer panel. The excellent performance of multimodal EH skin was demonstrated, showing larger power generation than EH skin without segmentation or unimodal EH skin.

Non-resonant dynamic stark control of vibrational motion with optimized laser pulses

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

Thomas, Esben F.; Henriksen, Niels E.

2016-06-28

The term dynamic Stark control (DSC) has been used to describe methods of quantum control related to the dynamic Stark effect, i.e., a time-dependent distortion of energy levels. Here, we employ analytical models that present clear and concise interpretations of the principles behind DSC. Within a linearly forced harmonic oscillator model of vibrational excitation, we show how the vibrational amplitude is related to the pulse envelope, and independent of the carrier frequency of the laser pulse, in the DSC regime. Furthermore, we shed light on the DSC regarding the construction of optimal pulse envelopes — from a time-domain as wellmore » as a frequency-domain perspective. Finally, in a numerical study beyond the linearly forced harmonic oscillator model, we show that a pulse envelope can be constructed such that a vibrational excitation into a specific excited vibrational eigenstate is accomplished. The pulse envelope is constructed such that high intensities are avoided in order to eliminate the process of ionization.« less

Vibrational contribution to molecular polarizabilities and hyperpolarizabilities

NASA Astrophysics Data System (ADS)

Pandey, P. K. K.; Santry, D. P.

1980-09-01

The vibrational averaging theory of Kern and Matcha is extended, at the harmonic level of approximation, to the case where the molecular property under investigation can itself lead indirectly to a perturbation of the vibrational levels of the molecule. It is found that contributions arising from this perturbation can be significant, especially for molecular hyperpolarizabilities.

Vibrational modes in thymine molecule from an ab initio MO calculation

NASA Astrophysics Data System (ADS)

Aida, Misako; Kaneko, Motohisa; Dupuis, Michel; Ueda, Toyotoshi; Ushizawa, Koichi; Ito, Gen; Kumakura, Akiko; Tsuboi, Masamichi

1997-03-01

Ab initio self-consistent field molecular orbital (SCF MO) calculations have been made of the thymine molecule for the equilibrium geometry, harmonic force constants, vibrational frequencies, vibrational modes, infrared intensities, and Raman intensities. The results have been correlated with the observed Raman and infrared spectra of thymine crystalline powder.

Importance of Vibronic Effects in the UV-Vis Spectrum of the 7,7,8,8-Tetracyanoquinodimethane Anion.

PubMed

Tapavicza, Enrico; Furche, Filipp; Sundholm, Dage

2016-10-11

We present a computational method for simulating vibronic absorption spectra in the ultraviolet-visible (UV-vis) range and apply it to the 7,7,8,8-tetracyanoquinodimethane anion (TCNQ - ), which has been used as a ligand in black absorbers. Gaussian broadening of vertical electronic excitation energies of TCNQ - from linear-response time-dependent density functional theory produces only one band, which is qualitatively incorrect. Thus, the harmonic vibrational modes of the two lowest doublet states were computed, and the vibronic UV-vis spectrum was simulated using the displaced harmonic oscillator approximation, the frequency-shifted harmonic oscillator approximation, and the full Duschinsky formalism. An efficient real-time generating function method was implemented to avoid the exponential complexity of conventional Franck-Condon approaches to vibronic spectra. The obtained UV-vis spectra for TCNQ - agree well with experiment; the Duschinsky rotation is found to have only a minor effect on the spectrum. Born-Oppenheimer molecular dynamics simulations combined with calculations of the electronic excitation energies for a large number of molecular structures were also used for simulating the UV-vis spectrum. The Born-Oppenheimer molecular dynamics simulations yield a broadening of the energetically lowest peak in the absorption spectrum, but additional vibrational bands present in the experimental and simulated quantum harmonic oscillator spectra are not observed in the molecular dynamics simulations. Our results underline the importance of vibronic effects for the UV-vis spectrum of TCNQ - , and they establish an efficient method for obtaining vibronic spectra using a combination of linear-response time-dependent density functional theory and a real-time generating function approach.

A harmonic adiabatic approximation to calculate highly excited vibrational levels of ``floppy molecules''

NASA Astrophysics Data System (ADS)

Lauvergnat, David; Nauts, André; Justum, Yves; Chapuisat, Xavier

2001-04-01

The harmonic adiabatic approximation (HADA), an efficient and accurate quantum method to calculate highly excited vibrational levels of molecular systems, is presented. It is well-suited to applications to "floppy molecules" with a rather large number of atoms (N>3). A clever choice of internal coordinates naturally suggests their separation into active, slow, or large amplitude coordinates q', and inactive, fast, or small amplitude coordinates q″, which leads to an adiabatic (or Born-Oppenheimer-type) approximation (ADA), i.e., the total wave function is expressed as a product of active and inactive total wave functions. However, within the framework of the ADA, potential energy data concerning the inactive coordinates q″ are required. To reduce this need, a minimum energy domain (MED) is defined by minimizing the potential energy surface (PES) for each value of the active variables q', and a quadratic or harmonic expansion of the PES, based on the MED, is used (MED harmonic potential). In other words, the overall picture is that of a harmonic valley about the MED. In the case of only one active variable, we have a minimum energy path (MEP) and a MEP harmonic potential. The combination of the MED harmonic potential and the adiabatic approximation (harmonic adiabatic approximation: HADA) greatly reduces the size of the numerical computations, so that rather large molecules can be studied. In the present article however, the HADA is applied to our benchmark molecule HCN/CNH, to test the validity of the method. Thus, the HADA vibrational energy levels are compared and are in excellent agreement with the ADA calculations (adiabatic approximation with the full PES) of Light and Bačić [J. Chem. Phys. 87, 4008 (1987)]. Furthermore, the exact harmonic results (exact calculations without the adiabatic approximation but with the MEP harmonic potential) are compared to the exact calculations (without any sort of approximation). In addition, we compare the densities of the bending motion during the HCN/CNH isomerization, computed with the HADA and the exact wave function.

Electro-mechanical vibration analysis of functionally graded piezoelectric porous plates in the translation state

NASA Astrophysics Data System (ADS)

Wang, Yan Qing

2018-02-01

To provide reference for aerospace structural design, electro-mechanical vibrations of functionally graded piezoelectric material (FGPM) plates carrying porosities in the translation state are investigated. A modified power law formulation is employed to depict the material properties of the plates in the thickness direction. Three terms of inertial forces are taken into account due to the translation of plates. The geometrical nonlinearity is considered by adopting the von Kármán non-linear relations. Using the d'Alembert's principle, the nonlinear governing equation of the out-of-plane motion of the plates is derived. The equation is further discretized to a system of ordinary differential equations using the Galerkin method, which are subsequently solved via the harmonic balance method. Then, the approximate analytical results are validated by utilizing the adaptive step-size fourth-order Runge-Kutta technique. Additionally, the stability of the steady state responses is examined by means of the perturbation technique. Linear and nonlinear vibration analyses are both carried out and results display some interesting dynamic phenomenon for translational porous FGPM plates. Parametric study shows that the vibration characteristics of the present inhomogeneous structure depend on several key physical parameters.

Molecular structure and spectroscopic characterization of Carbamazepine with experimental techniques and DFT quantum chemical calculations.

PubMed

Suhasini, M; Sailatha, E; Gunasekaran, S; Ramkumaar, G R

2015-04-15

A systematic vibrational spectroscopic assignment and analysis of Carbamazepine has been carried out by using FT-IR, FT-Raman and UV spectral data. The vibrational analysis were aided by electronic structure calculations - ab initio (RHF) and hybrid density functional methods (B3LYP) performed with standard basis set 6-31G(d,p). Molecular equilibrium geometries, electronic energies, natural bond order analysis, harmonic vibrational frequencies and IR intensities have been computed. A detailed interpretation of the vibrational spectra of the molecule has been made on the basis of the calculated Potential Energy Distribution (PED) by VEDA program. UV-visible spectrum of the compound was also recorded and the electronic properties, such as HOMO and LUMO energies and λmax were determined by HF/6-311++G(d,p) Time-Dependent method. The thermodynamic functions of the title molecule were also performed using the RHF and DFT methods. The restricted Hartree-Fock and density functional theory-based nuclear magnetic resonance (NMR) calculation procedure was also performed, and it was used for assigning the (13)C and (1)H NMR chemical shifts of Carbamazepine. Copyright © 2015 Elsevier B.V. All rights reserved.

FT-Raman, FT-IR and UV-visible spectral investigations and ab initio computations of anti-epileptic drug: vigabatrin.

PubMed

Edwin, Bismi; Joe, I Hubert

2013-10-01

Vibrational analysis of anti-epileptic drug vigabatrin, a structural GABA analog was carried out using NIR FT-Raman and FTIR spectroscopic techniques. The equilibrium geometry, various bonding features and harmonic vibrational wavenumbers were studied using density functional theory method. The detailed interpretation of the vibrational spectra has been carried out with the aid of VEDA.4 program. Vibrational spectra, natural bond orbital analysis and optimized molecular structure show clear evidence for the effect of electron charge transfer on the activity of the molecule. Predicted electronic absorption spectrum from TD-DFT calculation has been compared with the UV-vis spectrum. The Mulliken population analysis on atomic charges and the HOMO-LUMO energy were also calculated. Good consistency is found between the calculated results and experimental data for the electronic absorption as well as IR and Raman spectra. The blue-shifting of the C-C stretching wavenumber reveals that the vinyl group is actively involved in the conjugation path. The NBO analysis confirms the occurrence of intramolecular hyperconjugative interactions resulting in ICT causing stabilization of the system. Copyright © 2013 Elsevier B.V. All rights reserved.

Molecular structure, vibrational spectra, NBO analysis and molecular packing prediction of 3-nitroacetanilide by ab initio HF and density functional theory.

PubMed

Li, Xiao-Hong; Li, Tong-Wei; Ju, Wei-Wei; Yong, Yong-Liang; Zhang, Xian-Zhou

2014-01-24

Quantum chemical calculations of geometries and vibrational wavenumbers of 3-nitroacetanilide (C8H8N2O3) in the ground state were carried out by using ab initio HF and density functional theory (DFT/B3LYP) methods with 6-31+G(*) basis set. The -311++G(**) basis set is also used for B3LYP level. The scaled harmonic vibrational frequencies have been compared with experimental FT-IR spectra. Theoretical vibrational spectra of the title compound were interpreted by means of potential energies distributions (PEDs) using MOLVIB program. The theoretical spectrograms for IR spectra of the title compound have been constructed. The shortening of C-H bond length and the elongation of N-H bond length suggest the existence of weak C-H⋯O and N-H⋯O hydrogen bonds, which is confirmed by the natural bond orbital analysis. In addition, the crystal structure obtained by molecular mechanics belongs to the P2(1) space group, with lattice parameters Z=4, a=14.9989 Å, b=4.0367 Å, c=12.9913 Å, ρ=0.998 g cm(-3). Copyright © 2013 Elsevier B.V. All rights reserved.

Molecular structure, vibrational spectra, NBO analysis and molecular packing prediction of 3-nitroacetanilide by ab initio HF and density functional theory

NASA Astrophysics Data System (ADS)

Li, Xiao-Hong; Li, Tong-Wei; Ju, Wei-Wei; Yong, Yong-Liang; Zhang, Xian-Zhou

2014-01-01

Quantum chemical calculations of geometries and vibrational wavenumbers of 3-nitroacetanilide (C8H8N2O3) in the ground state were carried out by using ab initio HF and density functional theory (DFT/B3LYP) methods with 6-31+G* basis set. The -311++G** basis set is also used for B3LYP level. The scaled harmonic vibrational frequencies have been compared with experimental FT-IR spectra. Theoretical vibrational spectra of the title compound were interpreted by means of potential energies distributions (PEDs) using MOLVIB program. The theoretical spectrograms for IR spectra of the title compound have been constructed. The shortening of Csbnd H bond length and the elongation of Nsbnd H bond length suggest the existence of weak Csbnd H⋯O and Nsbnd H⋯O hydrogen bonds, which is confirmed by the natural bond orbital analysis. In addition, the crystal structure obtained by molecular mechanics belongs to the P21 space group, with lattice parameters Z = 4, a = 14.9989 Å, b = 4.0367 Å, c = 12.9913 Å, ρ = 0.998 g cm-3.

A Gaussian Wave Packet Propagation Approach to Vibrationally Resolved Optical Spectra at Non-Zero Temperatures.

PubMed

Reddy, Ch Sridhar; Prasad, M Durga

2016-04-28

An effective time dependent approach based on a method that is similar to the Gaussian wave packet propagation (GWP) technique of Heller is developed for the computation of vibrationally resolved electronic spectra at finite temperatures in the harmonic, Franck-Condon/Hertzberg-Teller approximations. Since the vibrational thermal density matrix of the ground electronic surface and the time evolution operator on that surface commute, it is possible to write the spectrum generating correlation function as a trace of the time evolved doorway state. In the stated approximations, the doorway state is a superposition of the harmonic oscillator zero and one quantum eigenfunctions and thus can be propagated by the GWP. The algorithm has an O(N(3)) dependence on the number of vibrational modes. An application to pyrene absorption spectrum at two temperatures is presented as a proof of the concept.

Higher Harmonic Control for Tiltrotor Vibration Reduction

NASA Technical Reports Server (NTRS)

Nixon, Mark W.; Kvaternik, Raymond G.; Settle, T. Ben

1997-01-01

The results of a joint NASA/Army/Bell Helicopter Textron wind-tunnel test to assess the potential of higher harmonic control (HHC) for reducing vibrations in tiltrotor aircraft operating in the airplane mode of flight, and to evaluate the effectiveness of a Bell-developed HHC algorithm called MAVSS (Multipoint Adaptive Vibration Suppression System) are presented. The test was conducted in the Langley Transonic Dynamics Tunnel using an unpowered 1/5- scale semispan aeroelastic model of the V-22 which was modified to incorporate an HHC system employing both the rotor swashplate and the wing flaperon. The effectiveness of the swashplate and the flaperon acting either singly or in combination in reducing 1P and 3P wing vibrations over a wide range of tunnel airspeeds and rotor rotational speeds was demonstrated. The MAVSS algorithm was found to be robust to variations in tunnel airspeed and rotor speed, requiring only occasion-al on-line recalculations of the system transfer matrix.

NASTRAN forced vibration analysis of rotating cyclic structures

NASA Technical Reports Server (NTRS)

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

1983-01-01

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

Structural and spectroscopic investigation of the N-methylformamide-water (NMF···3H2O) complex

NASA Astrophysics Data System (ADS)

Hammami, F.; Ghalla, H.; Chebaane, A.; Nasr, S.

2015-01-01

In this work, theoretical studies on the structure, molecular properties, hydrogen bonding, and vibrational spectra of the N-methylformamide-water (NMF...3H2O) complex will be presented. The molecular geometry was optimised by using Hartree-Fock (HF), second Møller-Plesset (MP2), and density functional theory methods with different basis sets. The harmonic vibrational frequencies are computed by using the B3LYP method with 6-311++G(d,p) as a basis set and then scaled with a suitable scale factor to yield good coherence with the observed values. The temperature dependence of various thermodynamic functions (heat capacity, entropy, and enthalpy changes) was also studied. A detailed analysis of the nature of the hydrogen bonding, using natural bond orbital (NBO) and topological atoms in molecules theory, has been reported.

Modal interactions due to friction in the nonlinear vibration response of the "Harmony" test structure: Experiments and simulations

NASA Astrophysics Data System (ADS)

Claeys, M.; Sinou, J.-J.; Lambelin, J.-P.; Todeschini, R.

2016-08-01

The nonlinear vibration response of an assembly with friction joints - named "Harmony" - is studied both experimentally and numerically. The experimental results exhibit a softening effect and an increase of dissipation with excitation level. Modal interactions due to friction are also evidenced. The numerical methodology proposed groups together well-known structural dynamic methods, including finite elements, substructuring, Harmonic Balance and continuation methods. On the one hand, the application of this methodology proves its capacity to treat a complex system where several friction movements occur at the same time. On the other hand, the main contribution of this paper is the experimental and numerical study of evidence of modal interactions due to friction. The simulation methodology succeeds in reproducing complex form of dynamic behavior such as these modal interactions.

Molecular structure and vibrational spectroscopic studies of prothionamide by density functional theory

NASA Astrophysics Data System (ADS)

Yilmaz, A.; Bolukbasi, O.

2016-01-01

Prothionamide (PTH) is the secondary drug used against Mycobacterium tuberculosis bacteria and leprosy. The aim of this work was to investigate the potential energy surface map, anharmonic and harmonic vibrational spectra, NBO analysis and ELF (Electron Localization Function) of the title compound using DFT approach with the B3LYP (Becke, three-parameter, Lee-Yang-Parr) exchange-correlation functional with the 6-31G++(d, p) and the Z3POLX basis sets were employed. In the experimental part of this study, FT-Mid IR, FT-Far IR and FT-Raman spectra of the molecule were recorded in the regions 4000-450 cm-1, 700-30 cm-1 and 4000-100 cm-1 respectively in the solid phase. The comparison between calculated and experimental vibrational spectra (infrared and Raman spectra) and assignments of fundamental vibrational modes were characterized by total energy distribution (TED). Theoretical spectra were seen to be in good agreement with those of the experimental ones.

Molecular geometry and vibrational studies of 3,5-diamino-1,2,4-triazole using quantum chemical calculations and FT-IR and FT-Raman spectroscopies

NASA Astrophysics Data System (ADS)

Guennoun, L.; El jastimi, J.; Guédira, F.; Marakchi, K.; Kabbaj, O. K.; El Hajji, A.; Zaydoun, S.

2011-01-01

The 3,5-diamino-1,2,4-triazole (guanazole) was investigated by vibrational spectroscopy and quantum methods. The solid phase FT-IR and FT-Raman spectra were recorded in the region 4000-400 cm -1 and 3600-50 cm -1 respectively, and the band assignments were supported by deuteration effects. The results of energy calculations have shown that the most stable form is 1H-3,5-diamino-1,2,4-triazole under C 1 symmetry. For this form, the molecular structure, harmonic vibrational wave numbers, infrared intensities and Raman activities were calculated by the ab initio/HF and DFT/B3LYP methods using 6-31G* basis set. The calculated geometrical parameters of the guanazole molecule using B3LYP methodology are in good agreement with the previously reported X-ray data, and the scaled vibrational wave number values are in good agreement with the experimental data. The normal vibrations were characterized in terms of potential energy distribution (PEDs) using VEDA 4 program.

Nonplanar property study of antifungal agent tolnaftate-spectroscopic approach

NASA Astrophysics Data System (ADS)

Arul Dhas, D.; Hubert Joe, I.; Roy, S. D. D.; Balachandran, S.

2011-09-01

Vibrational analysis of the thionocarbamate fungicide tolnaftate which is antidermatophytic, antitrichophytic and antimycotic agent, primarily inhibits the ergosterol biosynthesis in the fungus, was carried out using NIR FT-Raman and FTIR spectroscopic techniques. The equilibrium geometry, various bonding features, harmonic vibrational wavenumbers and torsional potential energy surface (PES) scan studies have been computed using density functional theory method. The detailed interpretation of the vibrational spectra has been carried out with the aid of VEDA.4 program. Vibrational spectra, natural bonding orbital (NBO) analysis and optimized molecular structure show the clear evidence for electronic interaction of thionocarbamate group with aromatic ring. Predicted electronic absorption spectrum from TD-DFT calculation has been compared with the UV-vis spectrum. The Mulliken population analysis on atomic charges and the HOMO-LUMO energy were also calculated. Vibrational analysis reveals that the simultaneous IR and Raman activation of the C-C stretching mode in the phenyl and naphthalene ring provide evidence for the charge transfer interaction between the donor and acceptor groups and is responsible for its bioactivity as a fungicide.

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

NASA Astrophysics Data System (ADS)

Maiti, Soumyabrata; Bandyopadhyay, Ritwik; Chatterjee, Anindya

2018-01-01

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

Experimental investigation of dynamic performance of a prototype hybrid tuned mass damper under human excitation

NASA Astrophysics Data System (ADS)

Noormohammadi, Nima; Reynolds, Paul

2013-04-01

Current sport stadia designs focus mainly on maximizing audience capacity and providing a clear view for all spectators. Hence, incorporation of one or more cantilevered tiers is typical in these designs. However, employing such cantilevered tiers, usually with relatively low damping and natural frequencies, can make grandstands more susceptible to excitation by human activities. This is caused by the coincidence between the activity frequencies (and their lowest three harmonics) and the structural natural frequencies hence raising the possibility of resonant vibration. This can be both a vibration serviceability and a safety issue. Past solutions to deal with observed or anticipated vibration serviceability problems have been mainly passive methods, such as tuned mass dampers (TMDs). These techniques have exhibited problems such as lack of performance and offtuning caused by human-structure interaction. To address this issue, research is currently underway to investigate the possible application of hybrid TMDs (HTMDs), which are a combination of active and passive control, to improve the vibration serviceability of such structures under human excitation. The work presented here shows a comparative experimental investigation of a passive TMD and a prototype HTMD applied on a slab strip structure. The most effective control algorithm to enhance the performance of the HTMD and also deal with the off-tuning problem is investigated. The laboratory structure used here is an in-situ cast simply-supported post-tensioned slab strip excited by forces from a range of human activities.

Guitar Strings as Standing Waves: A Demonstration

ERIC Educational Resources Information Center

Davis, Michael

2007-01-01

The study demonstrates the induction of one-dimensional standing waves, called "natural-harmonics" on a guitar to provide a unique tone. The analysis shows that a normally complex vibration is composed of a number of simple and discrete vibrations.

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

Matanovic, Ivana; Atanassov, Plamen; Kiefer, Boris

The structural equilibrium parameters, the adsorption energies, and the vibrational frequencies of the nitrogen molecule and the hydrogen atom adsorbed on the (111) surface of rhodium have been investigated using different generalized-gradient approximation (GGA), nonlocal correlation, meta-GGA, and hybrid functionals, namely, Perdew, Burke, and Ernzerhof (PBE), Revised-RPBE, vdW-DF, Tao, Perdew, Staroverov, and Scuseria functional (TPSS), and Heyd, Scuseria, and Ernzerhof (HSE06) functional in the plane wave formalism. Among the five tested functionals, nonlocal vdW-DF and meta-GGA TPSS functionals are most successful in describing energetics of dinitrogen physisorption to the Rh(111) surface, while the PBE functional provides the correct chemisorption energymore » for the hydrogen atom. It was also found that TPSS functional produces the best vibrational spectra of the nitrogen molecule and the hydrogen atom on rhodium within the harmonic formalism with the error of 22.62 and 21.1% for the NAN stretching and RhAH stretching frequency. Thus, TPSS functional was proposed as a method of choice for obtaining vibrational spectra of low weight adsorbates on metallic surfaces within the harmonic approximation. At the anharmonic level, by decoupling the RhAH and NAN stretching modes from the bulk phonons and by solving one- and two-dimensional Schr€odinger equation associated with the RhAH, RhAN, and NAN potential energy we calculated the anharmonic correction for NAN and RhAH stretching modes as 231 cm21 and 277 cm21 at PBE level. Anharmonic vibrational frequencies calculated with the use of the hybrid HSE06 function are in best agreement with available experiments.« less

Nonlinear vibration of viscoelastic beams described using fractional order derivatives

NASA Astrophysics Data System (ADS)

Lewandowski, Roman; Wielentejczyk, Przemysław

2017-07-01

The problem of non-linear, steady state vibration of beams, harmonically excited by harmonic forces is investigated in the paper. The viscoelastic material of the beams is described using the Zener rheological model with fractional derivatives. The constitutive equation, which contains derivatives of both stress and strain, significantly complicates the solution to the problem. The von Karman theory is applied to take into account geometric nonlinearities. Amplitude equations are obtained using the finite element method together with the harmonic balance method, and solved using the continuation method. The tangent matrix of the amplitude equations is determined in an explicit form. The stability of the steady-state solution is also examined. A parametric study is carried out to determine the influence of viscoelastic properties of the material on the beam's responses.

Vertical vibration and shape oscillation of acoustically levitated water drops

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

Geng, D. L.; Xie, W. J.; Yan, N.

2014-09-08

We present the vertical harmonic vibration of levitated water drops within ultrasound field. The restoring force to maintain such a vibration mode is provided by the resultant force of acoustic radiation force and drop gravity. Experiments reveal that the vibration frequency increases with the aspect ratio for drops with the same volume, which agrees with the theoretical prediction for those cases of nearly equiaxed drops. During the vertical vibration, the floating drops undergo the second order shape oscillation. The shape oscillation frequency is determined to be twice the vibration frequency.

Nonlinear acoustic spectroscopy of cracked flaws and disbonds: Fundamentals, techniques, and applications

NASA Astrophysics Data System (ADS)

Maev, R. Gr.; Solodov, I. Yu.

2000-05-01

Classical nonlinear acoustics of solids operates with distributed material nonlinearity related to unharmonicity of molecular interaction forces. Weakening of molecular bonds in a defect area or intermittent lack of elastic coupling between the faces of a vibrating crack or unbond ("clapping") results in anomalously high local contact acoustic nonlinearity (CAN). CAN properties and spectral features are different from those of the classical analog and important to develop new acoustic NDE techniques. Three approaches to nonlinear NDE methodology have been experimentally verified: low-frequency (hundreds of Hz) vibration technique, intermediate-frequency (hundreds of kHz) standing wave and high-frequency (tens of MHz) propagation modes. Low-frequency nonlinear contact vibrations revealed multiple sub- and super-harmonics generation featuring non-monotonous (sinx/x type) spectra. Parametric instability observed in resonator with a nonlinear contact leads to the output spectrum splitting up into successive sub-harmonics as the wave amplitude increases. High-frequency experiments demonstrated abnormal increases in the third harmonic amplitude: 3 or 4 order enhancement of the 3-ω nonlinear parameter was measured for the nonlinear contact. The CAN spectral features in both acoustic and vibration modes were used for nonlinear NDE of simulated and realistic flaws in glass, metal welds, etc. The sensitivities of the techniques are compared and their practical applicability assessed.

Ab initio study of the chlorine nitrate protonation reaction - Implications for loss of ClONO2 in the stratosphere

NASA Technical Reports Server (NTRS)

Lee, Timothy J.; Rice, Julia E.

1993-01-01

Ab initio quantum mechanical methods, including coupled-cluster theory, are used to determine the equilibrium geometries, dipole moments, and harmonic vibrational frequencies of ClONO2, NO2(+), and four isomers of protonated ClONO2. It was found that, for the equilibrium structures and harmonic frequencies of ClONO2, HOCl, and NO2(+), the highest-level theoretical predictions are consistent with the available experimental information concerning the reactions of ClONO2 and HOCl with HCl on the surface of polar stratospheric clouds (PSCs). The study supports a recent hypothesis that the reaction of ClONO2 on the surface of PSCs is proton catalyzed, although the mechanism is different.

Anharmonic Vibrational Spectroscopy on Metal Transition Complexes

NASA Astrophysics Data System (ADS)

Latouche, Camille; Bloino, Julien; Barone, Vincenzo

2014-06-01

Advances in hardware performance and the availability of efficient and reliable computational models have made possible the application of computational spectroscopy to ever larger molecular systems. The systematic interpretation of experimental data and the full characterization of complex molecules can then be facilitated. Focusing on vibrational spectroscopy, several approaches have been proposed to simulate spectra beyond the double harmonic approximation, so that more details become available. However, a routine use of such tools requires the preliminary definition of a valid protocol with the most appropriate combination of electronic structure and nuclear calculation models. Several benchmark of anharmonic calculations frequency have been realized on organic molecules. Nevertheless, benchmarks of organometallics or inorganic metal complexes at this level are strongly lacking despite the interest of these systems due to their strong emission and vibrational properties. Herein we report the benchmark study realized with anharmonic calculations on simple metal complexes, along with some pilot applications on systems of direct technological or biological interest.

Low complexity feature extraction for classification of harmonic signals

NASA Astrophysics Data System (ADS)

William, Peter E.

In this dissertation, feature extraction algorithms have been developed for extraction of characteristic features from harmonic signals. The common theme for all developed algorithms is the simplicity in generating a significant set of features directly from the time domain harmonic signal. The features are a time domain representation of the composite, yet sparse, harmonic signature in the spectral domain. The algorithms are adequate for low-power unattended sensors which perform sensing, feature extraction, and classification in a standalone scenario. The first algorithm generates the characteristic features using only the duration between successive zero-crossing intervals. The second algorithm estimates the harmonics' amplitudes of the harmonic structure employing a simplified least squares method without the need to estimate the true harmonic parameters of the source signal. The third algorithm, resulting from a collaborative effort with Daniel White at the DSP Lab, University of Nebraska-Lincoln, presents an analog front end approach that utilizes a multichannel analog projection and integration to extract the sparse spectral features from the analog time domain signal. Classification is performed using a multilayer feedforward neural network. Evaluation of the proposed feature extraction algorithms for classification through the processing of several acoustic and vibration data sets (including military vehicles and rotating electric machines) with comparison to spectral features shows that, for harmonic signals, time domain features are simpler to extract and provide equivalent or improved reliability over the spectral features in both the detection probabilities and false alarm rate.

Coupled rotor/fuselage dynamic analysis of the AH-1G helicopter and correlation with flight vibrations data

NASA Technical Reports Server (NTRS)

Corrigan, J. C.; Cronkhite, J. D.; Dompka, R. V.; Perry, K. S.; Rogers, J. P.; Sadler, S. G.

1989-01-01

Under a research program designated Design Analysis Methods for VIBrationS (DAMVIBS), existing analytical methods are used for calculating coupled rotor-fuselage vibrations of the AH-1G helicopter for correlation with flight test data from an AH-1G Operational Load Survey (OLS) test program. The analytical representation of the fuselage structure is based on a NASTRAN finite element model (FEM), which has been developed, extensively documented, and correlated with ground vibration test. One procedure that was used for predicting coupled rotor-fuselage vibrations using the advanced Rotorcraft Flight Simulation Program C81 and NASTRAN is summarized. Detailed descriptions of the analytical formulation of rotor dynamics equations, fuselage dynamic equations, coupling between the rotor and fuselage, and solutions to the total system of equations in C81 are included. Analytical predictions of hub shears for main rotor harmonics 2p, 4p, and 6p generated by C81 are used in conjunction with 2p OLS measured control loads and a 2p lateral tail rotor gearbox force, representing downwash impingement on the vertical fin, to excite the NASTRAN model. NASTRAN is then used to correlate with measured OLS flight test vibrations. Blade load comparisons predicted by C81 showed good agreement. In general, the fuselage vibration correlations show good agreement between anslysis and test in vibration response through 15 to 20 Hz.

Vibrational and structural study of onopordopicrin based on the FTIR spectrum and DFT calculations.

PubMed

Chain, Fernando E; Romano, Elida; Leyton, Patricio; Paipa, Carolina; Catalán, César A N; Fortuna, Mario; Brandán, Silvia Antonia

2015-01-01

In the present work, the structural and vibrational properties of the sesquiterpene lactone onopordopicrin (OP) were studied by using infrared spectroscopy and density functional theory (DFT) calculations together with the 6-31G(∗) basis set. The harmonic vibrational wavenumbers for the optimized geometry were calculated at the same level of theory. The complete assignment of the observed bands in the infrared spectrum was performed by combining the DFT calculations with Pulay's scaled quantum mechanical force field (SQMFF) methodology. The comparison between the theoretical and experimental infrared spectrum demonstrated good agreement. Then, the results were used to predict the Raman spectrum. Additionally, the structural properties of OP, such as atomic charges, bond orders, molecular electrostatic potentials, characteristics of electronic delocalization and topological properties of the electronic charge density were evaluated by natural bond orbital (NBO), atoms in molecules (AIM) and frontier orbitals studies. The calculated energy band gap and the chemical potential (μ), electronegativity (χ), global hardness (η), global softness (S) and global electrophilicity index (ω) descriptors predicted for OP low reactivity, higher stability and lower electrophilicity index as compared with the sesquiterpene lactone cnicin containing similar rings. Copyright © 2015 Elsevier B.V. All rights reserved.

Ab initio study for the IR spectroscopy of PbTiO3 and PbZrO3, primary blocks of PbZr1‑x Ti x O3

NASA Astrophysics Data System (ADS)

Peperstraete, Yoann; Amzallag, Emilie; Tétot, Robert; Roy, Pascale

2018-05-01

PbTiO3 (PT) and PbZrO3 (PZ) are the two primary blocks of the solid solution PbZr1‑x Ti x O3 (PZT). They can be modelled in different ways; but, in order to do comparable DFT calculations on PZT, with different values of x, one must find a unique method that can be used for both PT and PZ. In particular, we want to evaluate their vibrational properties to compare them with experimental data. Density functional theory (DFT) is used to perform structure geometry optimizations and electronic structure calculations, both on low- and high-temperature phase. Then, harmonic vibrational frequencies of their low-temperature phase are determined for transverse and longitudinal optical (TO & LO) phonons. Moreover, a detailed study of the eigenvectors shows that accurate calculations are necessary to correctly interpret and understand the IR spectra. In the end, the comparison of our theoretical results with previous experimental and theoretical data confirm the strong potential of the SOGGA (second-order generalized gradient approximation) functional to correctly describe PT, PZ and, hopefully, PZT; especially their structural and vibrational properties.

Aeroelastic analysis for helicopter rotors with blade appended pendulum vibration absorbers. Mathematical derivations and program user's manual

NASA Technical Reports Server (NTRS)

Bielawa, R. L.

1982-01-01

Mathematical development is presented for the expanded capabilities of the United Technologies Research Center (UTRC) G400 Rotor Aeroelastic Analysis. This expanded analysis, G400PA, simulates the dynamics of teetered rotors, blade pendulum vibration absorbers and the higher harmonic excitations resulting from prescribed vibratory hub motions and higher harmonic blade pitch control. Formulations are also presented for calculating the rotor impedance matrix appropriate to these higher harmonic blade excitations. This impedance matrix and the associated vibratory hub loads are intended as the rotor blade characteristics elements for use in the Simplified Coupled Rotor/Fuselage Vibration Analysis (SIMVIB). Sections are included presenting updates to the development of the original G400 theory, and material appropriate to the user of the G400PA computer program. This material includes: (1) a general descriptionof the tructuring of the G400PA FORTRAN coding, (2) a detaild description of the required input data and other useful information for successfully running the program, and (3) a detailed description of the output results.

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

Zhang, Hailong; Vibration Control Lab, School of Electrical and Automation Engineering, Nanjing Normal University, Nanjing 210042; Zhang, Ning

Magneto-rheological (MR) damper possesses inherent hysteretic characteristics. We investigate the resulting nonlinear behaviors of a two degree-of-freedom (2-DoF) MR vibration isolation system under harmonic external excitation. A MR damper is identified by employing the modified Bouc-wen hysteresis model. By numerical simulation, we characterize the nonlinear dynamic evolution of period-doubling, saddle node bifurcating and inverse period-doubling using bifurcation diagrams of variations in frequency with a fixed amplitude of the harmonic excitation. The strength of chaos is determined by the Lyapunov exponent (LE) spectrum. Semi-physical experiment on the 2-DoF MR vibration isolation system is proposed. We trace the time history and phasemore » trajectory under certain values of frequency of the harmonic excitation to verify the nonlinear dynamical evolution of period-doubling bifurcations to chaos. The largest LEs computed with the experimental data are also presented, confirming the chaotic motion in the experiment. We validate the chaotic motion caused by the hysteresis of the MR damper, and show the transitions between distinct regimes of stable motion and chaotic motion of the 2-DoF MR vibration isolation system for variations in frequency of external excitation.« less

Mixed quantum-classical simulation of the hydride transfer reaction catalyzed by dihydrofolate reductase based on a mapped system-harmonic bath model

NASA Astrophysics Data System (ADS)

Xu, Yang; Song, Kai; Shi, Qiang

2018-03-01

The hydride transfer reaction catalyzed by dihydrofolate reductase is studied using a recently developed mixed quantum-classical method to investigate the nuclear quantum effects on the reaction. Molecular dynamics simulation is first performed based on a two-state empirical valence bond potential to map the atomistic model to an effective double-well potential coupled to a harmonic bath. In the mixed quantum-classical simulation, the hydride degree of freedom is quantized, and the effective harmonic oscillator modes are treated classically. It is shown that the hydride transfer reaction rate using the mapped effective double-well/harmonic-bath model is dominated by the contribution from the ground vibrational state. Further comparison with the adiabatic reaction rate constant based on the Kramers theory confirms that the reaction is primarily vibrationally adiabatic, which agrees well with the high transmission coefficients found in previous theoretical studies. The calculated kinetic isotope effect is also consistent with the experimental and recent theoretical results.

Molecular vibrational states during a collision

NASA Technical Reports Server (NTRS)

Recamier, Jose A.; Jauregui, Rocio

1995-01-01

Alternative algebraic techniques to approximate a given Hamiltonian by a harmonic oscillator are described both for time-independent and time-dependent systems. We apply them to the description of a one dimensional atom-diatom collision. From the resulting evolution operator, we evaluate vibrational transition probabilities as well as other time-dependent properties. As expected, the ground vibrational state becomes a squeezed state during the collision.

Intensity distributions and isolated attosecond pulse generation from molecular high-order harmonic generation in H2+ driven by nonhomogeneous field

NASA Astrophysics Data System (ADS)

Feng, Liqiang; Chu, Tianshu

2017-10-01

Intensity distributions and isolated attosecond pulse generation from the molecular high-order harmonic generation (MHHG) in H2+ and T2+ driven by the nonhomogeneous field have been theoretically investigated. (i) Generally speaking, the intensities of the harmonics driven by the homogeneous field can be enhanced as the initial vibrational state increases and much more intense harmonics can be obtained from the light nuclei. However, with the introduction of the nonhomogeneous effect, the enhanced ratios of the harmonic yields are decreased as the initial vibrational state increases. Moreover, the intensities of the harmonics from H2+ and T2+ are very sensitive to the nonhomogeneous effect of the laser field. (ii) The contributions of the MHHG from the two-H nuclei present the periodic variation as a function of the laser phase for the case of the symmetric nonhomogeneous field. However, for the case of the positive and the negative asymmetric nonhomogeneous fields, the left-H and the right-H play the dominating role in the MHHG, respectively. Moreover, as the angle between the laser polarization direction and the molecular axis increases, the intensity differences of the harmonics from the two-H nuclei are increased. (iii) By properly adding a half-cycle pulse into the positive asymmetric nonhomogeneous field, a supercontinuum with the bandwidth of 279 eV and an isolated 25 as pulse can be obtained.

Anomalous vibrational properties in the continuum limit of glasses

NASA Astrophysics Data System (ADS)

Shimada, Masanari; Mizuno, Hideyuki; Ikeda, Atsushi

2018-02-01

The low-temperature thermal properties of glasses are anomalous with respect to those of crystals. These thermal anomalies indicate that the low-frequency vibrational properties of glasses differ from those of crystals. Recent studies revealed that, in the simplest model of glasses, i.e., the harmonic potential system, phonon modes coexist with soft localized modes in the low-frequency (continuum) limit. However, the nature of low-frequency vibrational modes of more realistic models is still controversial. In the present work, we study the Lennard-Jones (LJ) system using large-scale molecular-dynamics (MD) simulation and establish that the vibrational property of the LJ glass converges to coexistence of the phonon modes and the soft localized modes in the continuum limit as in the case of the harmonic potential system. Importantly, we find that the low-frequency vibrations are rather sensitive to the numerical scheme of potential truncation, which is usually implemented in the MD simulation, and this is the reason why contradictory arguments have been reported by previous works. We also discuss the physical origin of this sensitiveness by means of a linear stability analysis.

A flexural crack model for damage detection in reinforced concrete structures

NASA Astrophysics Data System (ADS)

Hamad, W. I.; Owen, J. S.; Hussein, M. F. M.

2011-07-01

The use of changes in vibration data for damage detection of reinforced concrete structures faces many challenges that obstruct its transition from a research topic to field applications. Among these is the lack of appropriate damage models that can be deployed in the damage detection methods. In this paper, a model of a simply supported reinforced concrete beam with multiple cracks is developed to examine its use for damage detection and structural health monitoring. The cracks are simulated by a model that accounts for crack formation, propagation and closure. The beam model is studied under different dynamic excitations, including sine sweep and single excitation frequency, for various damage levels. The changes in resonant frequency with increasing loads are examined along with the nonlinear vibration characteristics. The model demonstrates that the resonant frequency reduces by about 10% at the application of 30% of the ultimate load and then drops gradually by about 25% at 70% of the ultimate load. The model also illustrates some nonlinearity in the dynamic response of damaged beams. The appearance of super-harmonics shows that the nonlinearity is higher when the damage level is about 35% and then decreases with increasing damage. The restoring force-displacement relationship predicted the reduction in the overall stiffness of the damaged beam. The model quantitatively predicts the experimental vibration behaviour of damaged RC beams and also shows the damage dependency of nonlinear vibration behaviour.

Application of least mean square algorithm to suppression of maglev track-induced self-excited vibration

NASA Astrophysics Data System (ADS)

Zhou, D. F.; Li, J.; Hansen, C. H.

2011-11-01

Track-induced self-excited vibration is commonly encountered in EMS (electromagnetic suspension) maglev systems, and a solution to this problem is important in enabling the commercial widespread implementation of maglev systems. Here, the coupled model of the steel track and the magnetic levitation system is developed, and its stability is investigated using the Nyquist criterion. The harmonic balance method is employed to investigate the stability and amplitude of the self-excited vibration, which provides an explanation of the phenomenon that track-induced self-excited vibration generally occurs at a specified amplitude and frequency. To eliminate the self-excited vibration, an improved LMS (Least Mean Square) cancellation algorithm with phase correction (C-LMS) is employed. The harmonic balance analysis shows that the C-LMS cancellation algorithm can completely suppress the self-excited vibration. To achieve adaptive cancellation, a frequency estimator similar to the tuner of a TV receiver is employed to provide the C-LMS algorithm with a roughly estimated reference frequency. Numerical simulation and experiments undertaken on the CMS-04 vehicle show that the proposed adaptive C-LMS algorithm can effectively eliminate the self-excited vibration over a wide frequency range, and that the robustness of the algorithm suggests excellent potential for application to EMS maglev systems.

Molecular structure and vibrational study of diprotonated guanazolium using DFT calculations and FT-IR and FT-Raman spectroscopies.

PubMed

Guennoun, L; Zaydoun, S; El Jastimi, J; Marakchi, K; Komiha, N; Kabbaj, O K; El Hajji, A; Guédira, F

2012-11-01

The purpose of this manuscript is to discuss our investigations of diprotonated guanazolium chloride using vibrational spectroscopy and quantum chemical methods. The solid phase FT-IR and FT-Raman spectra were recorded in the regions 4000-400cm(-1) and 3600-50cm(-1) respectively, and the band assignments were supported by deuteration effects. Different sites of diprotonation have been theoretically examined at the B3LYP/6-31G level. The results of energy calculations show that the diprotonation process occurs with the two pyridine-like nitrogen N2 and N4 of the triazole ring. The molecular structure, harmonic vibrational wave numbers, infrared intensities and Raman activities were calculated for this form by DFT/B3LYP methods, using a 6-31G basis set. Both the optimized geometries and the theoretical and experimental spectra for diprotonated guanazolium under a stable form are compared with theoretical and experimental data of the neutral molecule reported in our previous work. This comparison reveals that the diprotonation occurs on the triazolic nucleus, and provide information about the hydrogen bonding in the crystal. The scaled vibrational wave number values of the diprotonated form are in close agreement with the experimental data. The normal vibrations were characterized in terms of potential energy distribution (PED) using the VEDA 4 program. Copyright © 2012 Elsevier B.V. All rights reserved.

Molecular structure and vibrational study of diprotonated guanazolium using DFT calculations and FT-IR and FT-Raman spectroscopies

NASA Astrophysics Data System (ADS)

Guennoun, L.; Zaydoun, S.; El jastimi, J.; Marakchi, K.; Komiha, N.; Kabbaj, O. K.; El Hajji, A.; Guédira, F.

2012-11-01

The purpose of this manuscript is to discuss our investigations of diprotonated guanazolium chloride using vibrational spectroscopy and quantum chemical methods. The solid phase FT-IR and FT-Raman spectra were recorded in the regions 4000-400 cm-1 and 3600-50 cm-1 respectively, and the band assignments were supported by deuteration effects. Different sites of diprotonation have been theoretically examined at the B3LYP/6-31G∗ level. The results of energy calculations show that the diprotonation process occurs with the two pyridine-like nitrogen N2 and N4 of the triazole ring. The molecular structure, harmonic vibrational wave numbers, infrared intensities and Raman activities were calculated for this form by DFT/B3LYP methods, using a 6-31G∗ basis set. Both the optimized geometries and the theoretical and experimental spectra for diprotonated guanazolium under a stable form are compared with theoretical and experimental data of the neutral molecule reported in our previous work. This comparison reveals that the diprotonation occurs on the triazolic nucleus, and provide information about the hydrogen bonding in the crystal. The scaled vibrational wave number values of the diprotonated form are in close agreement with the experimental data. The normal vibrations were characterized in terms of potential energy distribution (PED) using the VEDA 4 program.

Structural, vibrational and thermal studies of a new nonlinear optical material: L-asparagine-L-tartaric acid.

PubMed

Moovendaran, K; Srinivasan, Bikshandarkoil R; Kalyana Sundar, J; Martin Britto Dhas, S A; Natarajan, S

2012-06-15

Crystals of a new nonlinear optical (NLO) material, viz., L-asparagine-L-tartaric acid (LALT) (1) were grown by slow evaporation of an aqueous solution containing equimolar concentrations of L-asparagine and L-tartaric acid. The structure of the title compound which crystallizes in the non-centrosymmetric monoclinic space group P2(1) consists of a molecule of L-asparagine and a molecule of free l-tartaric acid both of which are interlinked by three varieties of H-bonding interactions namely O-H···O, N-H···O and C-H···O. The UV-Vis-NIR spectrum of 1 reveals its transparent nature while the vibrational spectra confirm the presence of the functional groups in 1. The thermal stability and second harmonic generation (SHG) conversion efficiency of 1 were investigated. Copyright © 2012 Elsevier B.V. All rights reserved.

Optimum Parameters of a Tuned Liquid Column Damper in a Wind Turbine Subject to Stochastic Load

NASA Astrophysics Data System (ADS)

Alkmim, M. H.; de Morais, M. V. G.; Fabro, A. T.

2017-12-01

Parameter optimization for tuned liquid column dampers (TLCD), a class of passive structural control, have been previously proposed in the literature for reducing vibration in wind turbines, and several other applications. However, most of the available work consider the wind excitation as either a deterministic harmonic load or random load with white noise spectra. In this paper, a global direct search optimization algorithm to reduce vibration of a tuned liquid column damper (TLCD), a class of passive structural control device, is presented. The objective is to find optimized parameters for the TLCD under stochastic load from different wind power spectral density. A verification is made considering the analytical solution of undamped primary system under white noise excitation by comparing with result from the literature. Finally, it is shown that different wind profiles can significantly affect the optimum TLCD parameters.

Ab initio study of the molecular structure and vibrational spectrum of nitric acid and its protonated forms

NASA Technical Reports Server (NTRS)

Lee, Timothy J.; Rice, Julia E.

1992-01-01

The equilibrium structures, harmonic vibrational frequencies, IR intensities, and relative energetics of HNO3 and its protonated form H2NO3+ were investigated using double-zeta plus polarization and triple-zeta plus polarization basis sets in conjunction with high-level ab initio methods. The latter include second-order Moller-Plesset perturbation theory, the single and double excitation coupled cluster (CCSD) methods, a perturbational estimate of the effects of connected triple excitations (CCSD(T)), and the self-consistent field. To determine accurate energy differences CCSD(T) energies were computed using large atomic natural orbital basis sets. Four different isomers of H2NO3+ were considered. The lowest energy form of protonated nitric acid was found to correspond to a complex between H2O and NO2+, which is consistent with earlier theoretical and experimental studies.

Structural and vibrational analyses of new potential anticancer drug 2-(phenylmethyl)-2-azaspiro[5.11]heptadecane-1,3,7-trione

NASA Astrophysics Data System (ADS)

Vitnik, Željko J.; Popović-Đorđević, Jelena B.; Vitnik, Vesna D.

2017-06-01

The establishment of the most stable structures of 2-(phenylmethyl)-2-azaspiro[5.11]heptadecane-1,3,7-trione, potential anticancer and antimicrobial drug has been investigated in this work. A detailed interpretation of experimental and calculated IR, UV and NMR spectra were reported. The equilibrium geometry, harmonic vibrational frequencies and electronic properties have been investigated with Density Functional Theory using B3LYP/6-311++G(d,p) method. The scaled theoretical wavenumber showed very good agreement with the experimental values. The charge transfer in the molecule was confirmed with NBO analysis. Ultraviolet-visible spectrum was calculated using TD-DFT method and compared with experimental spectrum. The calculated energy and oscillator strength well reproduce the experimental data. The molecular electrostatic potential surface map portrays potential binding sites of the title molecule.

Site-specific recoil-induced effects on inner-shell photoionization of linear triatomic molecules: N 1 s photoelectron spectra of N2 O

NASA Astrophysics Data System (ADS)

Krivosenko, Yu. S.; Pavlychev, A. A.

2016-11-01

We investigate hard X-ray ionization of linear triatomic molecules accenting recoil-induced effects on the dynamics of molecular frame. This dynamics is studied within the two-springs and harmonic approximations. The mode-channel relationship connecting the excitations of vibrational, rotational and translational degrees of freedom with the Σ → Σ and Σ → Π photoionization channels is applied to compute the N 1s-1 photoelectron spectra of molecular N2 O for various photon energies. The distinct ionized-site- and molecular-orientation-specific changes in the vibration structure of the 1 s photoelectron lines of terminal and central nitrogen atoms are revealed and discussed.

Bandgaps and directional properties of two-dimensional square beam-like zigzag lattices

NASA Astrophysics Data System (ADS)

Wang, Yan-Feng; Wang, Yue-Sheng; Zhang, Chuanzeng

2014-12-01

In this paper we propose four kinds of two-dimensional square beam-like zigzag lattice structures and study their bandgaps and directional propagation of elastic waves. The band structures are calculated by using the finite element method. Both the in-plane and out-of-plane waves are investigated simultaneously via the three-dimensional Euler beam elements. The mechanism of the bandgap generation is analyzed by studying the vibration modes at the bandgap edges. The effects of the geometry parameters of the xy- and z-zigzag lattices on the bandgaps are investigated and discussed. Multiple complete bandgaps are found owing to the separation of the degeneracy by introducing bending arms. The bandgaps are sensitive to the geometry parameters of the periodic systems. The deformed displacement fields of the harmonic responses of a finite lattice structure subjected to harmonic loads at different positions are illustrated to show the directional wave propagation. An extension of the proposed concept to the hexagonal lattices is also presented. The research work in this paper is relevant to the practical design of cellular structures with enhanced vibro-acoustics performance.

Tripod self-assembled monolayer on Au(111) prepared by reaction of hydroxyl-terminated alkylthiols with SiCl4.

PubMed

Ichimura, Andrew S; Lew, Wanda; Allara, David L

2008-03-18

Infrared reflection spectroscopy (IRS), single wavelength ellipsometry, and density functional theory were used to elucidate the structure of a molecular tripod self-assembled monolayer (SAM) on polycrystalline gold{111} substrates. The tripod SAM was formed by the reaction of SiCl4 with a densely packed monolayer of 2-mercaptoethanol, 6-mercaptohexanol, and 16-mercaptohexadecanol under inert atmosphere. After reaction with SiCl4, IRS spectra show an intense absorption at approximately 1112 cm(-1) that is attributed to Si-O-C asymmetric stretching vibration of a molecular tripod structure. Harmonic vibrational frequencies computed at the B3LYP/6-311+g** level of theory for the mercaptoethanol tripod SAM closely match the experimental IRS spectra, giving further support for the tripod structure. When rinsed with methanol or water, the Si-Cl-terminated SAM becomes capped with Si-OMe or Si-OH. The silanol-terminated tripod SAM is expected to find use in the preparation of thin zeolite and silica films on gold substrates.

Structural characteristics and harmonic vibrational analysis of the stable conformer of 2,3-epoxypropanol by quantum chemical methods.

PubMed

Arjunan, V; Rani, T; Santhanam, R; Mohan, S

2012-10-01

The FT-IR and FT-Raman spectra of H bond inner conformer of 2,3-epoxypropanol have been recorded in the regions 3700-400 and 3700-100 cm(-1), respectively. The spectra were interpreted in terms of fundamentals modes, combination and overtone bands. The normal coordinate analysis was carried out to confirm the precision of the assignments. The structure of the conformers H bond inner and H bond outer1 were optimised and the structural characteristics were determined by density functional theory (DFT) using B3LYP and MP2 methods with 6-31G** and 6-311++G** basis sets. The vibrational frequencies were calculated in all these methods and were compared with the experimental frequencies which yield good agreement between observed and calculated frequencies. The electronic properties HOMO and LUMO energies were measured by time-dependent TD-DFT approach. Copyright © 2012 Elsevier B.V. All rights reserved.

Characterization of the Acoustic Radiation Properties of Laminated and Sandwich Composite Panels in Thermal Environment

NASA Astrophysics Data System (ADS)

Sharma, Nitin; Ranjan Mahapatra, Trupti; Panda, Subrata Kumar; Sahu, Pruthwiraj

2018-03-01

In this article, the acoustic radiation characteristics of laminated and sandwich composite spherical panels subjected to harmonic point excitation under thermal environment are investigated. The finite element (FE) simulation model of the vibrating panel structure is developed in ANSYS using ANSYS parametric design language (APDL) code. Initially, the critical buckling temperatures of the considered structures are obtained and the temperature loads are assorted accordingly. Then, the modal analysis of the thermally stressed panels is performed and the thermo-elastic free vibration responses so obtained are validated with the benchmark solutions. Subsequently, an indirect boundary element (BE) method is utilized to conduct a coupled FE-BE analysis to compute the sound radiation properties of panel structure. The agreement of the present sound power responses with the existing results available in the published literature establishes the validity of the proposed scheme. Finally, the current standardised scheme is extended to solve several numerical examples to bring out the influence of various parameters on the thermo-acoustic characteristics of laminated composite panels.

Rotor vibration caused by external excitation and rub

NASA Technical Reports Server (NTRS)

Matsushita, O.; Takagi, M.; Kikuchi, K.; Kaga, M.

1982-01-01

For turbomachinery with low natural frequencies, considerations have been recently required for rotor vibrations caused by external forces except unbalance one, such as foundation motion, seismic wave, rub and so forth. Such a forced vibration is investigated analytically and experimentally in the present paper. Vibrations in a rotor-bearing system under a harmonic excitation are analyzed by the modal technique in the case of a linear system including gyroscopic effect. For a nonlinear system a new and powerful quasi-modal technique is developed and applied to the vibration caused by rub.

First principles investigation of structural, vibrational and thermal properties of black and blue phosphorene

NASA Astrophysics Data System (ADS)

Arif Khalil, R. M.; Ahmad, Javed; Rana, Anwar Manzoor; Bukhari, Syed Hamad; Tufiq Jamil, M.; Tehreem, Tuba; Nissar, Umair

2018-05-01

In this investigation, structural, dynamical and thermal properties of black and blue phosphorene (P) are presented through the first principles calculations based on the density functional theory (DFT). These DFT calculations depict that due to the approximately same values of ground state energy at zero Kelvin and Helmholtz free energy at room-temperature, it is expected that both structures can coexist at transition temperature. Lattice dynamics of both phases were investigated by using the finite displacement supercell approach. It is noticed on the basis of harmonic approximation thermodynamic calculations that the blue phase is thermodynamically more stable than the black phase above 155 K.

Experimentally fitted biodynamic models for pedestrian-structure interaction in walking situations

NASA Astrophysics Data System (ADS)

Toso, Marcelo André; Gomes, Herbert Martins; da Silva, Felipe Tavares; Pimentel, Roberto Leal

2016-05-01

The interaction between moving humans and structures usually occurs in slender structures in which the level of vibration is potentially high. Furthermore, there is the addition of mass to the structural system due to the presence of people and an increase in damping due to the human body´s ability to absorb vibrational energy. In this paper, a test campaign is presented to obtain parameters for a single degree of freedom (SDOF) biodynamic model that represents the action of a walking pedestrian in the vertical direction. The parameters of this model are the mass (m), damping (c) and stiffness (k). The measurements were performed on a force platform, and the inputs were the spectral acceleration amplitudes of the first three harmonics at the waist level of the test subjects and the corresponding amplitudes of the first three harmonics of the vertical ground reaction force. This leads to a system of nonlinear equations that is solved using a gradient-based optimization algorithm. A set of individuals took part in the tests to ensure inter-subject variability, and, regression expressions and an artificial neural network (ANN) were used to relate the biodynamic parameters to the pacing rate and the body mass of the pedestrians. The results showed some scatter in damping and stiffness that could not be precisely correlated with the masses and pacing rates of the subjects. The use of the ANN resulted in significant improvements in the parameter expressions with a low uncertainty. Finally, the measured vertical accelerations on a prototype footbridge show the adequacy of the numerical model for the representation of the effects of walking pedestrians on a structure. The results are consistent for many crowd densities.

Structure and vibrational analysis of methyl 3-amino-2-butenoate.

PubMed

Berenji, Ali Reza; Tayyari, Sayyed Faramarz; Rahimizadeh, Mohammad; Eshghi, Hossein; Vakili, Mohammad; Shiri, Ali

2013-02-01

The molecular structure and vibrational spectra of methyl 3-(amino)-2-butenoate (MAB) and its deuterated analogous, D(3)MAB, were investigated using density functional theory (DFT) calculations. The geometrical parameters and harmonic vibrational wavenumbers of MAB and D(3)MAB were obtained at the B3LYP/6-311++G(d,p) level. The calculated vibrational wavenumbers were compared with the corresponding experimental results. The assignment of the IR and Raman spectra of MAB and D(3)MAB was facilitated by calculating the anharmonic wavenumbers at the B3LYP/6-311G(d,p) level as well as recording and calculating the MAB spectra in CCl(4) solution. The assigned normal modes were compared with a similar molecule, 4-amino-3-penten-2-one (APO). The theoretical results were in good agreement with the experimental data. All theoretical and experimental results indicate that substitution of a methyl group with a methoxy group considerably weakens the intramolecular hydrogen bond and reduces the π-electron delocalization in the chelated ring system. The IR spectra also indicate that in the solid state, MAB is not only engaged in an intramolecular hydrogen bond, but also forms an intermolecular hydrogen bond. However, the intermolecular hydrogen bond will be removed in dilute CCl(4) solution. Copyright © 2012 Elsevier B.V. All rights reserved.

Efficient Procedure for the Numerical Calculation of Harmonic Vibrational Frequencies Based on Internal Coordinates

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

Miliordos, Evangelos; Xantheas, Sotiris S.

We propose a general procedure for the numerical calculation of the harmonic vibrational frequencies that is based on internal coordinates and Wilson’s GF methodology via double differentiation of the energy. The internal coordinates are defined as the geometrical parameters of a Z-matrix structure, thus avoiding issues related to their redundancy. Linear arrangements of atoms are described using a dummy atom of infinite mass. The procedure has been automated in FORTRAN90 and its main advantage lies in the nontrivial reduction of the number of single-point energy calculations needed for the construction of the Hessian matrix when compared to the corresponding numbermore » using double differentiation in Cartesian coordinates. For molecules of C 1 symmetry the computational savings in the energy calculations amount to 36N – 30, where N is the number of atoms, with additional savings when symmetry is present. Typical applications for small and medium size molecules in their minimum and transition state geometries as well as hydrogen bonded clusters (water dimer and trimer) are presented. Finally, in all cases the frequencies based on internal coordinates differ on average by <1 cm –1 from those obtained from Cartesian coordinates.« less

Aeroelastic Computations of a Compressor Stage Using the Harmonic Balance Method

NASA Technical Reports Server (NTRS)

Reddy, T. S. R.

2010-01-01

The aeroelastic characteristics of a compressor stage were analyzed using a computational fluid dynamic (CFD) solver that uses the harmonic balance method to solve the governing equations. The three dimensional solver models the unsteady flow field due to blade vibration using the Reynolds-Averaged Navier-Stokes equations. The formulation enables the study of the effect of blade row interaction through the inclusion of coupling modes between blade rows. It also enables the study of nonlinear effects of high amplitude blade vibration by the inclusion of higher harmonics of the fundamental blade vibration frequency. In the present work, the solver is applied to study in detail the aeroelastic characteristics of a transonic compressor stage. Various parameters were included in the study: number of coupling modes, blade row axial spacing, and operating speeds. Only the first vibration mode is considered with amplitude of oscillation in the linear range. Both aeroelastic stability (flutter) of rotor blade and unsteady loading on the stator are calculated. The study showed that for the stage considered, the rotor aerodynamic damping is not influenced by the presence of the stator even when the axial spacing is reduced by nearly 25 percent. However, the study showed that blade row interaction effects become important for the unsteady loading on the stator when the axial spacing is reduced by the same amount.

Bladed wheels damage detection through Non-Harmonic Fourier Analysis improved algorithm

NASA Astrophysics Data System (ADS)

Neri, P.

2017-05-01

Recent papers introduced the Non-Harmonic Fourier Analysis for bladed wheels damage detection. This technique showed its potential in estimating the frequency of sinusoidal signals even when the acquisition time is short with respect to the vibration period, provided that some hypothesis are fulfilled. Anyway, previously proposed algorithms showed severe limitations in cracks detection at their early stage. The present paper proposes an improved algorithm which allows to detect a blade vibration frequency shift due to a crack whose size is really small compared to the blade width. Such a technique could be implemented for condition-based maintenance, allowing to use non-contact methods for vibration measurements. A stator-fixed laser sensor could monitor all the blades as they pass in front of the spot, giving precious information about the wheel health. This configuration determines an acquisition time for each blade which become shorter as the machine rotational speed increases. In this situation, traditional Discrete Fourier Transform analysis results in poor frequency resolution, being not suitable for small frequency shift detection. Non-Harmonic Fourier Analysis instead showed high reliability in vibration frequency estimation even with data samples collected in a short time range. A description of the improved algorithm is provided in the paper, along with a comparison with the previous one. Finally, a validation of the method is presented, based on finite element simulations results.

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

NASA Astrophysics Data System (ADS)

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

2017-02-01

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

High-pressure phase diagram of hydrogen and deuterium sulfides from first principles: Structural and vibrational properties including quantum and anharmonic effects

NASA Astrophysics Data System (ADS)

Bianco, Raffaello; Errea, Ion; Calandra, Matteo; Mauri, Francesco

2018-06-01

We study the structural and vibrational properties of the high-temperature superconducting sulfur trihydride and trideuteride in the high-pressure I m 3 ¯m and R 3 m phases by first-principles density-functional-theory calculations. On lowering pressure, the rhombohedral transition I m 3 ¯m →R 3 m is expected, with hydrogen-bond desymmetrization and occurrence of trigonal lattice distortion. With both Perdew-Burke-Ernzerhof (PBE) and Becke-Lee-Yang-Parr (BLYP) exchange-correlation functional, in hydrostatic conditions we find that, contrary to what is suggested in some recent experiments, if the rhombohedral distortion exists it affects mainly the hydrogen bonds, whereas the resulting cell distortion is minimal. We estimate that the occurrence of a stress anisotropy of approximately 10 % could explain this discrepancy. Assuming hydrostatic conditions, we calculate the critical pressure at which the rhombohedral transition occurs. Quantum and anharmonic effects, which are relevant in this system, are included at nonperturbative level with the stochastic self-consistent harmonic approximation. Within this approach, we determine the transition pressure by calculating the free-energy Hessian, a method that allows to estimate the critical pressure with much higher precision (and much lower computational cost) compared with the free-energy "finite-difference" approach previously used. Using PBE and BLYP, we find that quantum anharmonic effects are responsible for a strong reduction of the critical pressure with respect to the one obtained with the classical harmonic approach. Interestingly, for the two functionals, even if the transition pressures at classical harmonic level differ by 83 GPa, the transition pressures including quantum anharmonic effects differ only by 23 GPa. Moreover, we observe a prominent isotope effect, as we estimate higher transition pressure for D3S than for H3S . Finally, within the stochastic self-consistent harmonic approximation, with PBE we calculate the anharmonic phonon spectral functions in the I m 3 ¯m phase. The strong anharmonicity of the system is confirmed by the occurrence of very large anharmonic broadenings leading to complex non-Lorentzian line shapes. Generally, for the high-energy hydrogen bond-stretching modes, the anharmonic phonon broadening is of the same magnitude of the electron-phonon one. However, for the vibrational spectra at zone center, accessible, e.g., by infrared spectroscopy, the broadenings are very small (linewidth at most around 2 meV) and anharmonic phonon quasiparticles are well defined.

New Hybridized Surface Wave Approach for Geotechnical Modeling of Shear Wave Velocity at Strong Motion Recording Stations

NASA Astrophysics Data System (ADS)

Kayen, R.; Carkin, B.; Minasian, D.

2006-12-01

Strong motion recording (SMR) networks often have little or no shear wave velocity measurements at stations where characterization of site amplification and site period effects is needed. Using the active Spectral Analysis of Surface Waves (SASW) method, and passive H/V microtremor method we have investigated nearly two hundred SMR sites in California, Alaska, Japan, Australia, China and Taiwan. We are conducting these studies, in part, to develop a new hybridized method of site characterization that utilizes a parallel array of harmonic-wave sources for active-source SASW, and a single long period seismometer for passive-source microtremor measurement. Surface wave methods excel in their ability to non-invasively and rapidly characterize the variation of ground stiffness properties with depth below the surface. These methods are lightweight, inexpensive to deploy, and time-efficient. They have been shown to produce accurate and deep soil stiffness profiles. By placing and wiring shakers in a large parallel circuit, either side-by-side on the ground or in a trailer-mounted array, a strong in-phase harmonic wave can be produced. The effect of arraying many sources in parallel is to increase the amplitude of waves received at far-away spaced seismometers at low frequencies so as to extend the longest wavelengths of the captured dispersion curve. The USGS system for profiling uses this concept by arraying between two and eight electro-mechanical harmonic-wave shakers. With large parallel arrays of vibrators, a dynamic force in excess of 1000 lb can be produced to vibrate the ground and produce surface waves. We adjust the harmonic wave through a swept-sine procedure to profile surface wave dispersion down to a frequency of 1 Hz and out to surface wave-wavelengths of 200-1000 meters, depending on the site stiffness. The parallel-array SASW procedure is augmented using H/V microtremor data collected with the active source turned off. Passive array microtremor data reveal the natural and resonance characteristics of the ground by capturing persistent natural vibrations. These microtremors are the result of the interaction of surface waves arriving from distant sources and the stiffness structure of the site under investigation. As such, these resonance effects are effective in constraining the layer thicknesses of the SASW shear wave velocity structure and aid in determining the depth of the deepest layer. Together, the hybridized SASW and H/V procedure provides a complete data set for modeling the geotechnical aspects of ground amplification of earthquake motions. Data from these investigations are available at http://walrus.wr.usgs.gov/geotech.

Impulse damping control of an experimental structure

NASA Technical Reports Server (NTRS)

Redmond, J.; Meyer, J. L.; Silverberg, L.

1993-01-01

The characteristics associated with the fuel optimal control of a harmonic oscillator are extended to develop a near minimum fuel control algorithm for the vibration suppression of spacecraft. The operation of single level thrusters is regulated by recursive calculations of the standard deviations of displacement and velocity resulting in a bang-off-bang controller. A vertically suspended 16 ft cantilevered beam was used in the experiment. Results show that the structure's response was easily manipulated by minor alterations in the control law and the control system performance was not seriously degraded in the presence of multiple actuator failures.

Friction damping of two-dimensional motion and its application in vibration control

NASA Technical Reports Server (NTRS)

Menq, C.-H.; Chidamparam, P.; Griffin, J. H.

1991-01-01

This paper presents an approximate method for analyzing the two-dimensional friction contact problem so as to compute the dynamic response of a structure constrained by friction interfaces. The friction force at the joint is formulated based on the Coulomb model. The single-term harmonic balance scheme, together with the receptance approach of decoupling the effect of the friction force on the structure from those of the external forces has been utilized to obtain the steady state response. The computational efficiency and accuracy of the method are demonstrated by comparing the results with long-term time solutions.

Anharmonic contribution to the stabilization of Mg(OH)2 from first principles.

PubMed

Treviño, P; Garcia-Castro, A C; López-Moreno, S; Bautista-Hernández, A; Bobocioiu, E; Reynard, B; Caracas, R; Romero, A H

2018-06-20

Geometrical and vibrational characterization of magnesium hydroxide was performed using density functional theory. Four possible crystal symmetries were explored: P3[combining macron] (No. 147, point group -3), C2/m (No. 12, point group 2), P3m1 (No. 156, point group 3m) and P3[combining macron]m1 (No. 164, point group -3m) which are the currently accepted geometries found in the literature. While a lot of work has been performed on Mg(OH)2, in particular for the P3[combining macron]m1 phase, there is still a debate on the observed ground state crystal structure and the anharmonic effects of the OH vibrations on the stabilization of the crystal structure. In particular, the stable positions of hydrogen are not yet defined precisely, which have implications in the crystal symmetry, the vibrational excitations, and the thermal stability. Previous work has assigned the P3[combining macron]m1 polymorph as the low energy phase, but it has also proposed that hydrogens are disordered and they could move from their symmetric position in the P3[combining macron]m1 structure towards P3[combining macron]. In this paper, we examine the stability of the proposed phases by using different descriptors. We compare the XRD patterns with reported experimental results, and a fair agreement is found. While harmonic vibrational analysis shows that most phases have imaginary modes at 0 K, anharmonic vibrational analysis indicates that at room temperature only the C2/m phase is stabilized, whereas at higher temperatures, other phases become thermally competitive.

Separation of traveling and standing waves in a finite dispersive string with partial or continuous viscoelastic foundation

NASA Astrophysics Data System (ADS)

Cheng, Xiangle; Blanchard, Antoine; Tan, Chin An; Lu, Huancai; Bergman, Lawrence A.; McFarland, D. Michael; Vakakis, Alexander F.

2017-12-01

The free and forced vibrations of a linear string with a local spring-damper on a partial elastic foundation, as well as a linear string on a viscoelastic foundation conceptualized as a continuous distribution of springs and dampers, are studied in this paper. Exact, analytical results are obtained for the free and forced response to a harmonic excitation applied at one end of the string. Relations between mode complexity and energy confinement with the dispersion in the string system are examined for the steady-state forced vibration, and numerical methods are applied to simulate the transient evolution of energy propagation. Eigenvalue loci veering and normal mode localization are observed for weakly coupled subsystems, when the foundation stiffness is sufficiently large, for both the spatially symmetric and asymmetric systems. The forced vibration results show that nonproportional damping-induced mode complexity, for which there are co-existing regions of purely traveling waves and standing waves, is attainable for the dispersive string system. However, this wave transition phenomenon depends strongly on the location of the attached discrete spring-damper relative to the foundation and whether the excitation frequency Ω is above or below the cutoff frequency ωc. When Ω<ωc, the wave transition cannot be attained for a string on an elastic foundation, but is possible if the string is on a viscoelastic foundation. Although this study is primarily formulated for a harmonic boundary excitation at one end of the string, generalization of the mode complexity can be deduced for the steady-state forced response of the string-foundation system to synchronous end excitations and is confirmed numerically. This work represents a novel study to understand the wave transitions in a dispersive structural system and lays the groundwork for potentially effective passive vibration control strategies.

Preparation of spherical particles by vibrating orifice technique

NASA Astrophysics Data System (ADS)

Shibata, Shuichi; Tomizawa, Atsushi; Yoshikawa, Hidemi; Yano, Tetsuji; Yamane, Masayuki

2000-05-01

Preparation of micrometer-sized spherical particles containing Rhodamine 6G (R6G) has been investigated for the spherical cavity micro-laser. Using phenyl triethoxy silane (PTES) as a starting material, R6G-doped monodisperse spherical particles were prepared by the vibrating orifice technique. Processing consists of two major processes: (1) Hydrolysis and polymerization of PTES and (2) Droplet formation from PTES oligomers by vibrating orifice technique. A cylindrical liquid jet passing through the orifice of 10 and 20 micrometers in diameter breaks up into equal- sized droplets by mechanical vibration. Alcohol solvent of these droplets was evaporated during flying with carrier gas and subsequently solidified in ammonium water trap. For making smooth surface and god shaped particles, control of molecular weight of PTES oligomer was essential. R6G-doped hybrid spherical particles of 4 to 10 micrometers size of cavity structure were successfully obtained. The spherical particles were pumped by a second harmonic pulse of Q- switched Nd:YAG laser and laser emission peaks were observed at wavelengths which correspond to the resonance modes.

Vibrational spectrum and assignments of 2-(4-methoxyphenyl)-1 H-benzo[ d]imidazole by ab initio Hartree-Fock and density functional methods

NASA Astrophysics Data System (ADS)

Arslan, Hakan; Algül, Öztekin

2008-06-01

The room temperature attenuated total reflection Fourier transform infrared spectrum of the 2-(4-methoxyphenyl)-1 H-benzo[ d]imidazole has been recorded with diamond/ZnSe prism. The conformational behaviour, structural stability of optimized geometry, frequency and intensity of the vibrational bands of the title compound were investigated by utilizing ab initio calculations with 6-311G** basis set at HF, B3LYP, BLYP, B3PW91 and mPW1PW91 levels. The harmonic vibrational frequencies were calculated and scaled values have been compared with experimental IR spectrum. The observed and the calculated frequencies are found to be in good agreement. The theoretical vibrational spectra of the title compound were interpreted by means of potential energy distributions using VEDA 4 program. Furthermore, the optimal uniform scaling factors calculated for the title compound are 0.9120, 0.9596, 0.9660, 0.9699, and 0.9993 for HF, mPW1PW91, B3PW91, B3LYP and BLYP methods, respectively.

Intramolecular hydrogen bonding in N-salicylideneaniline: FT-IR spectrum and quantum chemical calculations

NASA Astrophysics Data System (ADS)

Moosavi-Tekyeh, Zainab; Dastani, Najmeh

2015-12-01

FT-IR and FT-Raman spectra of N-salicylideneaniline (SAn) and its deuterated analogue (D-SAn) are recorded, and the theoretical calculations are performed on their molecular structures and vibrational frequencies. The same calculations are performed for SAn in different solutions using the polarizable conductor continuum model (CPCM) method. Comparisons between the spectra obtained and the corresponding theoretical calculations are used to assign the vibrational frequencies for these compounds. The spectral behavior of SAn upon deuteration is also used to distinguish the positions of OH vibrational frequencies. The hydrogen bond strength of SAn is investigated by applying the atoms-in-molecules (AIM) theory, natural bond orbital (NBO) analysis, and geometry calculations. The harmonic vibrational frequencies of SAn are calculated at B3LYP and X3LYP levels of theory using 6-31G*, 6-311G**, and 6-311++G** basis sets. The AIM results support a medium hydrogen bonding in SAn. The observed νOH/νOD and γOH/γOD for SAn appear at 2940/2122 and 830/589 cm-1, respectively.

Scaling of mode shapes from operational modal analysis using harmonic forces

NASA Astrophysics Data System (ADS)

Brandt, A.; Berardengo, M.; Manzoni, S.; Cigada, A.

2017-10-01

This paper presents a new method for scaling mode shapes obtained by means of operational modal analysis. The method is capable of scaling mode shapes on any structure, also structures with closely coupled modes, and the method can be used in the presence of ambient vibration from traffic or wind loads, etc. Harmonic excitation can be relatively easily accomplished by using general-purpose actuators, also for force levels necessary for driving large structures such as bridges and highrise buildings. The signal processing necessary for mode shape scaling by the proposed method is simple and the method can easily be implemented in most measurement systems capable of generating a sine wave output. The tests necessary to scale the modes are short compared to typical operational modal analysis test time. The proposed method is thus easy to apply and inexpensive relative to some other methods for scaling mode shapes that are available in literature. Although it is not necessary per se, we propose to excite the structure at, or close to, the eigenfrequencies of the modes to be scaled, since this provides better signal-to-noise ratio in the response sensors, thus permitting the use of smaller actuators. An extensive experimental activity on a real structure was carried out and the results reported demonstrate the feasibility and accuracy of the proposed method. Since the method utilizes harmonic excitation for the mode shape scaling, we propose to call the method OMAH.

Exploiting bistable oscillator subharmonics for magnified broadband vibration energy harvesting

NASA Astrophysics Data System (ADS)

Huguet, Thomas; Badel, Adrien; Lallart, Mickaël

2017-10-01

Recent research on primary battery alternatives for supplying autonomous wireless devices has recently highlighted the advantages of nonlinear oscillators' dynamics and more particularly bistable oscillators' behavior for ambient vibration harvesting. The key property of bistable oscillators compared to linear ones is their enhanced operational frequency bandwidth under harmonic excitation, potentially leading to a better adaptation to the environment. However, the classical frequency response characterization of such devices does not reveal all the possible dynamic behaviors offered by bistable oscillators. Thus, subharmonic motions are experimentally investigated in this letter, and their energy harvesting potential as well as their ability to enhance the bistable generator bandwidth is evaluated. The results obtained with a generator integrating buckled beams for the bistability feature show that, in addition to the commonly considered harmonic behavior, subharmonics allow widening of the useful operating frequency band of the bistable microgenerator by 180% compared to the sole exploitation of the first harmonic motion.

Computing multiple periodic solutions of nonlinear vibration problems using the harmonic balance method and Groebner bases

NASA Astrophysics Data System (ADS)

Grolet, Aurelien; Thouverez, Fabrice

2015-02-01

This paper is devoted to the study of vibration of mechanical systems with geometric nonlinearities. The harmonic balance method is used to derive systems of polynomial equations whose solutions give the frequency component of the possible steady states. Groebner basis methods are used for computing all solutions of polynomial systems. This approach allows to reduce the complete system to an unique polynomial equation in one variable driving all solutions of the problem. In addition, in order to decrease the number of variables, we propose to first work on the undamped system, and recover solution of the damped system using a continuation on the damping parameter. The search for multiple solutions is illustrated on a simple system, where the influence of the retained number of harmonic is studied. Finally, the procedure is applied on a simple cyclic system and we give a representation of the multiple states versus frequency.

Construction of a mathematical model of the human body, taking the nonlinear rigidity of the spine into account

NASA Technical Reports Server (NTRS)

Glukharev, K. K.; Morozova, N. I.; Potemkin, B. A.; Solovyev, V. S.; Frolov, K. V.

1973-01-01

A mathematical model of the human body was constructed, under the action of harmonic vibrations, in the 2.5-7 Hz frequency range. In this frequency range, the model of the human body as a vibrating system, with concentrated parameters is considered. Vertical movements of the seat and vertical components of vibrations of the human body are investigated.

Efficient forced vibration reanalysis method for rotating electric machines

NASA Astrophysics Data System (ADS)

Saito, Akira; Suzuki, Hiromitsu; Kuroishi, Masakatsu; Nakai, Hideo

2015-01-01

Rotating electric machines are subject to forced vibration by magnetic force excitation with wide-band frequency spectrum that are dependent on the operating conditions. Therefore, when designing the electric machines, it is inevitable to compute the vibration response of the machines at various operating conditions efficiently and accurately. This paper presents an efficient frequency-domain vibration analysis method for the electric machines. The method enables the efficient re-analysis of the vibration response of electric machines at various operating conditions without the necessity to re-compute the harmonic response by finite element analyses. Theoretical background of the proposed method is provided, which is based on the modal reduction of the magnetic force excitation by a set of amplitude-modulated standing-waves. The method is applied to the forced response vibration of the interior permanent magnet motor at a fixed operating condition. The results computed by the proposed method agree very well with those computed by the conventional harmonic response analysis by the FEA. The proposed method is then applied to the spin-up test condition to demonstrate its applicability to various operating conditions. It is observed that the proposed method can successfully be applied to the spin-up test conditions, and the measured dominant frequency peaks in the frequency response can be well captured by the proposed approach.

Active twist control methodology for vibration reduction of a helicopter with dissimilar rotor system

NASA Astrophysics Data System (ADS)

Pawar, Prashant M.; Jung, Sung Nam

2009-03-01

In this work, an active vibration reduction of hingeless composite rotor blades with dissimilarity is investigated using the active twist concept and the optimal control theory. The induced shear strain on the actuation mechanism by the piezoelectric constant d15 from the PZN-8% PT-based single-crystal material is used to achieve more active twisting to suppress the extra vibrations. The optimal control algorithm is based on the minimization of an objective function comprised of quadratic functions of vibratory hub loads and voltage control harmonics. The blade-to-blade dissimilarity is modeled using the stiffness degradation of composite blades. The optimal controller is applied to various possible dissimilarities arising from different damage patterns of composite blades. The governing equations of motion are derived using Hamilton's principle. The effects of composite materials and smart actuators are incorporated into the comprehensive aeroelastic analysis system. Numerical results showing the impact of addressing the blade dissimilarities on hub vibrations and voltage inputs required to suppress the vibrations are demonstrated. It is observed that all vibratory shear forces are reduced considerably and the major harmonics of moments are reduced significantly. However, the controller needs further improvement to suppress 1/rev moment loads. A mechanism to achieve vibration reduction for the dissimilar rotor system has also been identified.

L-Nitroargininium picrate

NASA Astrophysics Data System (ADS)

Apreyan, R. A.; Fleck, M.; Atanesyan, A. K.; Sukiasyan, R. P.; Petrosyan, A. M.

2015-12-01

L-Nitroargininium picrate has been obtained from an aqueous solution containing equimolar quantities of L-nitroarginine and picric acid by slow evaporation. Single crystal was grown by evaporation method. Crystal structure was determined at room temperature. The salt crystallizes in monoclinic crystal system (space group P21). Vibrational spectra and thermal properties were studied. Second harmonic generation efficiency measured by powder method is found to be four times higher than in L-nitroarginine, which in turn is ten times more efficient than KDP (KH2PO4).

Realistic Features in Analysing the Effect of the Seismic Motion upon Localized Structures Considering Base Isolation Influence on Their Dynamic Behaviour

NASA Astrophysics Data System (ADS)

Apostol, Bogdan Felix; Florin Balan, Stefan; Ionescu, Constantin

2017-12-01

The effects of the earthquakes on buildings and the concept of seismic base isolation are investigated by using the model of the vibrating bar embedded at one end. The normal modes and the eigenfrequencies of the bar are highlighted and the amplification of the response due to the excitation of the normal modes (eigenmodes) is computed. The effect is much enhanced at resonance, for oscillating shocks which contain eigenfrequencies of the bar. Also, the response of two linearly joined bars with one end embedded is calculated. It is shown that for very different elastic properties the eigenfrequencies are due mainly to the “softer” bar. The effect of the base isolation in seismic structural engineering is assessed by formulating the model of coupled harmonic oscillators, as a simplified model for the structure building-foundation viewed as two coupled vibrating bars. The coupling decreases the lower eigenfrequencies of the structure and increases the higher ones. Similar amplification factors are derived for coupled oscillators at resonance with an oscillating shock.

The Study of Damped Harmonic Oscillations Using an Electronic Counter

ERIC Educational Resources Information Center

Wadhwa, Ajay

2009-01-01

We study damped harmonic oscillations in mechanical systems like the loaded spring and simple pendulum with the help of an oscillation measuring electronic counter. The experimental data are used in a software program that solves the differential equation for damped vibrations of any system and determines its position, velocity and acceleration as…

Ab Initio Calculations of Anharmonic Vibrational Spectroscopy for Hydrogen Fluoride (HF)n (n=3,4) and Mixed Hydrogen Fluoride/Water (HF)n(H20)n (n=1,2,4) Clusters

NASA Technical Reports Server (NTRS)

Chaban, Galina M.; Gerber, R. Benny; Kwak, Dochan (Technical Monitor)

2001-01-01

Anharmonic vibrational frequencies and intensities are computed for hydrogen fluoride clusters (HF)n with n=3,4 and mixed clusters of hydrogen fluoride with water (HF)n(H2O)n where n=1,2. For the (HF)4(H2O)4 complex, the vibrational spectra are calculated at the harmonic level, and anharmonic effects are estimated. Potential energy surfaces for these systems are obtained at the MP2/TZP level of electronic structure theory. Vibrational states are calculated from the potential surface points using the correlation-corrected vibrational self-consistent field (CC-VSCF) method. The method accounts for the anharmonicities and couplings between all vibrational modes and provides fairly accurate anharmonic vibrational spectra that can be directly compared with experimental results without a need for empirical scaling. For (HF)n, good agreement is found with experimental data. This agreement shows that the MP2 potential surfaces for these systems are reasonably reliable. The accuracy is best for the stiff intramolecular modes, which indicates the validity of MP2 in describing coupling between intramolecular and intermolecular degrees of freedom. For (HF)n(H2O)n experimental results are unavailable. The computed intramolecular frequencies show a strong dependence on cluster size. Intensity features are predicted for future experiments.

FT-IR, FT-Raman, NMR spectra, density functional computations of the vibrational assignments (for monomer and dimer) and molecular geometry of anticancer drug 7-amino-2-methylchromone

NASA Astrophysics Data System (ADS)

Mariappan, G.; Sundaraganesan, N.

2014-04-01

Vibrational assignments for the 7-amino-2-methylchromone (abbreviated as 7A2MC) molecule using a combination of experimental vibrational spectroscopic measurements and ab initio computational methods are reported. The optimized geometry, intermolecular hydrogen bonding, first order hyperpolarizability and harmonic vibrational wavenumbers of 7A2MC have been investigated with the help of B3LYP density functional theory method. The calculated molecular geometry parameters, the theoretically computed vibrational frequencies for monomer and dimer and relative peak intensities were compared with experimental data. DFT calculations using the B3LYP method and 6-31 + G(d,p) basis set were found to yield results that are very comparable to experimental IR and Raman spectra. Detailed vibrational assignments were performed with DFT calculations and the potential energy distribution (PED) obtained from the Vibrational Energy Distribution Analysis (VEDA) program. Natural Bond Orbital (NBO) study revealed the characteristics of the electronic delocalization of the molecular structure. 13C and 1H NMR spectra have been recorded and 13C and 1H nuclear magnetic resonance chemical shifts of the molecule have been calculated using the gauge independent atomic orbital (GIAO) method. Furthermore, All the possible calculated values are analyzed using correlation coefficients linear fitting equation and are shown strong correlation with the experimental data.

Ab initio calculations of anharmonic vibrational spectroscopy for hydrogen fluoride (HF)n (n = 3, 4) and mixed hydrogen fluoride/water (HF)n(H2O)n (n = 1, 2, 4) clusters

NASA Technical Reports Server (NTRS)

Chaban, Galina M.; Gerber, R. Benny

2002-01-01

Anharmonic vibrational frequencies and intensities are computed for hydrogen fluoride clusters (HF)n, with n = 3, 4 and mixed clusters of hydrogen fluoride with water (HF)n(H2O)n where n = 1, 2. For the (HF)4(H2O)4 complex, the vibrational spectra are calculated at the harmonic level, and anharmonic effects are estimated. Potential energy surfaces for these systems are obtained at the MP2/TZP level of electronic structure theory. Vibrational states are calculated from the potential surface points using the correlation-corrected vibrational self-consistent field method. The method accounts for the anharmonicities and couplings between all vibrational modes and provides fairly accurate anharmonic vibrational spectra that can be directly compared with experimental results without a need for empirical scaling. For (HF)n, good agreement is found with experimental data. This agreement shows that the Moller-Plesset (MP2) potential surfaces for these systems are reasonably reliable. The accuracy is best for the stiff intramolecular modes, which indicates the validity of MP2 in describing coupling between intramolecular and intermolecular degrees of freedom. For (HF)n(H2O)n experimental results are unavailable. The computed intramolecular frequencies show a strong dependence on cluster size. Intensity features are predicted for future experiments.

Third harmonic generation in air ambient and laser ablated carbon plasma

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

Singh, Ravi Pratap, E-mail: ravips@iitk.ac.in; Gupta, Shyam L.; Thareja, Raj K.

2015-12-15

We report the third harmonic generation of a nanosecond laser pulse (1.06 μm) in air ambient and in the presence of nanoparticles from laser ablated carbon plasma. Significant decrease in the threshold of third harmonic generation and multi-fold increment in the intensity of generated third harmonic is observed in presence of carbon plasma. The third harmonic in air is due to the quasi-resonant four photon process involving vibrationally excited states of molecular ion of nitrogen due to electron impact ionization and laser pulse. Following optical emission spectroscopic observations we conclude that the presence of C{sub 2} and CN in the ablatedmore » plume play a vital role in the observed third harmonic signals.« less

Vibration characteristics of OH-58A helicopter main rotor transmission

NASA Technical Reports Server (NTRS)

Lewicki, David G.; Coy, John J.

1987-01-01

Experimental vibration tests covering a range of torque and speed conditions were performed on the OH-58A helicopter main rotor transmission at the NASA Lewis Research Center. Signals from accelerometers located on the transmission housing were analyzed by using Fourier spectra, power spectral density functions, and averaging techniques. Most peaks of the Fourier spectra occurred at the spiral bevel and planetary gear mesh harmonics. The highest level of vibration occurred at the spiral bevel meshing frequency. Transmission speed and vibration measurement location had a significant effect on measured vibration; transmission torque and measurement direction had a small effect.

Dynamic characteristics of the blisk with synchronized switch damping based on negative capacitor

NASA Astrophysics Data System (ADS)

Liu, J.; Li, L.; Huang, X.; Jezequel, L.

2017-10-01

In this paper, we propose a method to suppress the vibration of the integral bladed disk ('blisk' for short) in aero-engines using synchronized switch damping based on negative capacitor (SSDNC). Different from the classical piezoelectric shunt damping, SSDNC is a type of nonlinear piezoelectric damping. A multi-harmonic balance method combined with the alternating frequency/time method (MHBM-AFT) is used to predict and further analyze the dynamic characteristics of the electromechanical system, and an arc-length continuation technique is used to improve the convergence of the method. In order to validate the algorithm as well as to recognize the characteristics of the system with SSDNC, a two degree-of-freedom (2-DOF) system with SSDNC is studied at first. The nonlinear complex modal information is calculated and compared with those of the corresponding system with a linear RL shunt circuit. The results indicate that the natural frequencies and modal damping ratio do not change with the modal amplitude, which means that SSDNC has the same modal damping corresponding to different system energy levels. In addition, SSDNC can improve the damping level of all the modes nearly without affecting the natural frequencies of the system. Then, the forced response of the blisk with SSDNC in the frequency domain is calculated and analyzed, including a tuned blisk, which is excited by the traveling wave excitation with a single harmonic and multi-harmonic, and a mistuned blisk, which is excited by traveling wave excitation with a single harmonic and multi-harmonic. We present two advantages of the SSDNC technique when compared with piezoelectric shunt damping. First, SSDNC can suppress the vibration of the blisk under a multi-harmonic wideband the traveling wave, and second, the vibration suppression performance of SSDNC is insensitive to the mistuning of mechanical parameters of the blisk. The results will be of great significance in overcoming the problem of the amplitude magnification induced by the inevitable mistuning of the blisk in aero-engines.

Vibrational excitation of hydrogen molecules by two-photon absorption and third-harmonic generation

NASA Astrophysics Data System (ADS)

Miyamoto, Yuki; Hara, Hideaki; Hiraki, Takahiro; Masuda, Takahiko; Sasao, Noboru; Uetake, Satoshi; Yoshimi, Akihiro; Yoshimura, Koji; Yoshimura, Motohiko

2018-01-01

We report the coherent excitation of the vibrational state of hydrogen molecules by two-photon absorption and the resultant third-harmonic generation (THG). Parahydrogen molecules cooled by liquid nitrogen are irradiated by mid-infrared nanosecond pulses at 4.8 μm with a nearly Fourier-transform-limited linewidth. The first excited vibrational state of parahydrogen is populated by two-photon absorption of the mid-infrared photons. Because of the narrow linewidth of the mid-infrared pulses, coherence between the ground and excited states is sufficient to induce higher-order processes. Near-infrared photons from the THG are observed at 1.6 μm. The dependence of the intensity of the near-infrared radiation on mid-infrared pulse energy, target pressure, and cell length is determined. We used a simple formula for THG with consideration of realistic experimental conditions to explain the observed results.

Crystal structure, vibrational spectra, optical and DFT studies of bis (3-azaniumylpropyl) azanium pentachloroantimonate (III) chloride monohydrate (C6H20N3)SbCl5·Cl·H2O.

PubMed

Ahmed, Houssem Eddine; Kamoun, Slaheddine

2017-09-05

The crystal structure of (C 6 H 20 N 3 )SbCl 5 ·Cl·H 2 O is built up of [NH 3 (CH 2 ) 3 NH 2 (CH 2 ) 3 NH 3 ] 3+ cations, [SbCl 5 ] 2- anions, free Cl - anions and neutral water molecules connected together by NH⋯Cl, NH⋯O and OH⋯Cl hydrogen bonds. The optical band gap determined by diffuse reflection spectroscopy (DRS) is 3.78eV for a direct allowed transition. Optimized molecular geometry, atomic Mulliken charges, harmonic vibrational frequencies, HOMO-LUMO and related molecular properties of the (C 6 H 20 N 3 )SbCl 5 ·Cl·H 2 O compound were calculated by Density functional theory (DFT) using B3LYP method with GenECP sets. The calculated structural parameters (bond lengths and angles) are in good agreement with the experimental XRD data. The vibrational unscaled wavenumbers were calculated and scaled by a proper scaling factor of 0.984. Acceptable consistency was observed between calculated and experimental results. The assignments of wavenumbers were made on the basis of potential energy distribution (PED) using Vibrational Energy Distribution Analysis (VEDA) software. The HOMO-LUMO study was extended to calculate various molecular parameters like ionization potential, electron affinity, global hardness, electro-chemical potential, electronegativity and global electrophilicity of the given molecule. Copyright © 2017 Elsevier B.V. All rights reserved.

Crystal structure, vibrational spectra, optical and DFT studies of bis (3-azaniumylpropyl) azanium pentachloroantimonate (III) chloride monohydrate (C6H20N3)SbCl5·Cl·H2O

NASA Astrophysics Data System (ADS)

Ahmed, Houssem Eddine; Kamoun, Slaheddine

2017-09-01

The crystal structure of (C6H20N3)SbCl5·Cl·H2O is built up of [NH3(CH2)3NH2(CH2)3NH3]3 + cations, [SbCl5]2 - anions, free Cl- anions and neutral water molecules connected together by Nsbnd H ⋯ Cl, Nsbnd H ⋯ O and Osbnd H ⋯ Cl hydrogen bonds. The optical band gap determined by diffuse reflection spectroscopy (DRS) is 3.78 eV for a direct allowed transition. Optimized molecular geometry, atomic Mulliken charges, harmonic vibrational frequencies, HOMO-LUMO and related molecular properties of the (C6H20N3)SbCl5·Cl·H2O compound were calculated by Density functional theory (DFT) using B3LYP method with GenECP sets. The calculated structural parameters (bond lengths and angles) are in good agreement with the experimental XRD data. The vibrational unscaled wavenumbers were calculated and scaled by a proper scaling factor of 0.984. Acceptable consistency was observed between calculated and experimental results. The assignments of wavenumbers were made on the basis of potential energy distribution (PED) using Vibrational Energy Distribution Analysis (VEDA) software. The HOMO-LUMO study was extended to calculate various molecular parameters like ionization potential, electron affinity, global hardness, electro-chemical potential, electronegativity and global electrophilicity of the given molecule.

A complete vibrational study on a potential environmental toxicant agent, the 3,3',4,4'-tetrachloroazobenzene combining the FTIR, FTRaman, UV-Visible and NMR spectroscopies with DFT calculations.

PubMed

Castillo, María V; Pergomet, Jorgelina L; Carnavale, Gustavo A; Davies, Lilian; Zinczuk, Juan; Brandán, Silvia A

2015-01-05

In this study 3,3',4,4'-tetrachloroazobenzene (TCAB) was prepared and then characterized by infrared, Raman, multidimensional nuclear magnetic resonance (NMR) and ultraviolet-visible spectroscopies. The density functional theory (DFT) together with the 6-31G(*) and 6-311++G(**) basis sets were used to study the structures and vibrational properties of the two cis and trans isomers of TCAB. The harmonic vibrational wavenumbers for the optimized geometries were calculated at the same theory levels. A complete assignment of all the observed bands in the vibrational spectra of TCAB was performed combining the DFT calculations with the scaled quantum mechanical force field (SQMFF) methodology. The molecular electrostatic potentials, atomic charges, bond orders and frontier orbitals for the two isomers of TCAB were compared and analyzed. The comparison of the theoretical ultraviolet-visible spectrum with the corresponding experimental demonstrates a good concordance while the calculated (1)H and (13)C chemicals shifts are in good conformity with the corresponding experimental NMR spectra of TCAB in solution. The npp(*) transitions for both forms were studied by natural bond orbital (NBO) while the topological properties were calculated by employing Bader's Atoms in the Molecules (AIM) theory. This study shows that the cis and trans isomers exhibit different structural and vibrational properties and absorption bands. Copyright © 2014. Published by Elsevier B.V.

The molecular structure and vibrational spectra of N-(2,2-diphenylacetyl)- N'-(naphthalen-1yl)-thiourea by Hartree-Fock and density functional methods

NASA Astrophysics Data System (ADS)

Arslan, Hakan; Mansuroglu, Demet Sezgin; VanDerveer, Don; Binzet, Gun

2009-04-01

N-(2,2-Diphenylacetyl)- N'-(naphthalen-1yl)-thiourea (PANT) has been synthesized and characterized by elemental analysis, IR spectroscopy and 1H NMR spectroscopy. The crystal and molecular structure of the title compound has been determined from single crystal X-ray diffraction data. It crystallizes in the triclinic space group P-1, Z = 2 with a = 10.284(2) Å, b = 10.790(2) Å, c = 11.305(2) Å, α = 64.92(3)°, β = 89.88(3)°, γ = 62.99(3)°, V = 983.7(3) Å 3 and Dcalc = 1.339 Mg/m 3. The molecular structure, vibrational frequencies and infrared intensities of PANT were calculated by the Hartree-Fock and density functional theory methods (BLYP and B3LYP) using the 6-31G* basis set. The calculated geometric parameters were compared to the corresponding X-ray structure of the title compound. We obtained 22 stable conformers for the title compound; however Conformer 1 is approximately 9.53 kcal/mol more stable than Conformer 22. The comparison of the theoretical and experimental geometry of the title compound shows that the X-ray parameters fairly well reproduce the geometry of Conformer 17. The harmonic vibrations computed for this compound by the B3LYP/6-31G* method are in good agreement with the observed IR spectral data. Theoretical vibrational spectra of the title compound were interpreted by means of PEDs using the VEDA 4 program. A general better performance of the investigated methods was calculated by PAVF 1.0 program.

Neutral vs zwitterionic glycine forms at the water/silica interface: structure, energies, and vibrational features from B3LYP periodic simulations.

PubMed

Rimola, Albert; Civalleri, Bartolomeo; Ugliengo, Piero

2008-12-16

B3LYP periodic calculations with a triple-xi-polarized Gaussian basis set have been used to study adsorption of glycine on a hydroxylated silica surface (2.2 OH/nm2) model derived from the (001) surface of edingtonite. The simulation envisages glycine adsorbed either as a gas-phase molecule or when microsolvated by up to five H20 molecules. Both neutral and zwitterionic forms of glycine have been considered and their structural, energetic, and spectroscopic vibrational features compared internally and with experiments. As a gas phase glycine sticks in its neutral form at the silica surface, the zwitterion being highly unstable and with transition-state character. When glycine is microsolvated at the silica interface, two H20 molecules render the zwitterion population comparable to that of the neutral form whereas with four H2O molecules the neutral glycine population is wiped out in favor of the zwitterion. With four H20 molecules the most stable structure shows no direct contact between glycine and the silica surface, H20 acting as a mediator via H-bond interactions. The B3LYP energies and structural data were also supported by comparing the scaled harmonic vibrational features with literature FTIR data of glycine adsorbed on an amorphous silica surface either from the gas phase or in water solution.

Rapid Aeroelastic Analysis of Blade Flutter in Turbomachines

NASA Technical Reports Server (NTRS)

Trudell, J. J.; Mehmed, O.; Stefko, G. L.; Bakhle, M. A.; Reddy, T. S. R.; Montgomery, M.; Verdon, J.

2006-01-01

The LINFLUX-AE computer code predicts flutter and forced responses of blades and vanes in turbomachines under subsonic, transonic, and supersonic flow conditions. The code solves the Euler equations of unsteady flow in a blade passage under the assumption that the blades vibrate harmonically at small amplitudes. The steady-state nonlinear Euler equations are solved by a separate program, then equations for unsteady flow components are obtained through linearization around the steady-state solution. A structural-dynamics analysis (see figure) is performed to determine the frequencies and mode shapes of blade vibrations, a preprocessor interpolates mode shapes from the structural-dynamics mesh onto the LINFLUX computational-fluid-dynamics mesh, and an interface code is used to convert the steady-state flow solution to a form required by LINFLUX. Then LINFLUX solves the linearized equations in the frequency domain to calculate the unsteady aerodynamic pressure distribution for a given vibration mode, frequency, and interblade phase angle. A post-processor uses the unsteady pressures to calculate generalized aerodynamic forces, response amplitudes, and eigenvalues (which determine the flutter frequency and damping). In comparison with the TURBO-AE aeroelastic-analysis code, which solves the equations in the time domain, LINFLUX-AE is 6 to 7 times faster.

Feed-forward control of gear mesh vibration using piezoelectric actuators

NASA Technical Reports Server (NTRS)

Montague, Gerald T.; Kascak, Albert F.; Palazzolo, Alan; Manchala, Daniel; Thomas, Erwin

1994-01-01

This paper presents a novel means for suppressing gear mesh-related vibrations. The key components in this approach are piezoelectric actuators and a high-frequency, analog feed-forward controller. Test results are presented and show up to a 70-percent reduction in gear mesh acceleration and vibration control up to 4500 Hz. The principle of the approach is explained by an analysis of a harmonically excited, general linear vibratory system.

First-principles anharmonic quantum calculations for peptide spectroscopy: VSCF calculations and comparison with experiments.

PubMed

Roy, Tapta Kanchan; Sharma, Rahul; Gerber, R Benny

2016-01-21

First-principles quantum calculations for anharmonic vibrational spectroscopy of three protected dipeptides are carried out and compared with experimental data. Using hybrid HF/MP2 potentials, the Vibrational Self-Consistent Field with Second-Order Perturbation Correction (VSCF-PT2) algorithm is used to compute the spectra without any ad hoc scaling or fitting. All of the vibrational modes (135 for the largest system) are treated quantum mechanically and anharmonically using full pair-wise coupling potentials to represent the interaction between different modes. In the hybrid potential scheme the MP2 method is used for the harmonic part of the potential and a modified HF method is used for the anharmonic part. The overall agreement between computed spectra and experiment is very good and reveals different signatures for different conformers. This study shows that first-principles spectroscopic calculations of good accuracy are possible for dipeptides hence it opens possibilities for determination of dipeptide conformer structures by comparison of spectroscopic calculations with experiment.

Development of panel loudspeaker system: design, evaluation and enhancement.

PubMed

Bai, M R; Huang, T

2001-06-01

Panel speakers are investigated in terms of structural vibration and acoustic radiation. A panel speaker primarily consists of a panel and an inertia exciter. Contrary to conventional speakers, flexural resonance is encouraged such that the panel vibrates as randomly as possible. Simulation tools are developed to facilitate system integration of panel speakers. In particular, electro-mechanical analogy, finite element analysis, and fast Fourier transform are employed to predict panel vibration and the acoustic radiation. Design procedures are also summarized. In order to compare the panel speakers with the conventional speakers, experimental investigations were undertaken to evaluate frequency response, directional response, sensitivity, efficiency, and harmonic distortion of both speakers. The results revealed that the panel speakers suffered from a problem of sensitivity and efficiency. To alleviate the problem, a woofer using electronic compensation based on H2 model matching principle is utilized to supplement the bass response. As indicated in the result, significant improvement over the panel speaker alone was achieved by using the combined panel-woofer system.

Glycine glycinium picrate—Reinvestigation of the structure and vibrational spectra

NASA Astrophysics Data System (ADS)

Ghazaryan, V. V.; Fleck, M.; Petrosyan, A. M.

2011-01-01

The crystal of diglycine picrate (glycine glycinum picrate) has been obtained from an aqueous solution containing stoichiometric quantities of the components. The species crystallizes in the monoclinic system (space group P2 1/ c). The crystal structure was determined with high accuracy, IR and Raman spectra are discussed and compared with previous results, and the molecular structure is presented. It was shown that crystals of diglycine picrate obtained from the solution containing equimolar quantities may contain picric acid as impurity, which is the reason for the previously reported observation of second harmonic generation in this centrosymmetric crystal. With this example we want to point out the risk of misinterpretation of SHG signals in general.

Tiltrotor Vibration Reduction Through Higher Harmonic Control

NASA Technical Reports Server (NTRS)

Nixon, Mark W.; Kvaternik, Raymond G.; Settle, T. Ben

1997-01-01

The results of a joint NASA/Army/Bell Helicopter Textron wind-tunnel test to assess the potential of higher harmonic control (HHC) for reducing vibrations in tiltrotor aircraft operating in the airplane mode of flight, and to evaluate the effectiveness of a Bell-developed HHC algorithm called MAVSS (Multipoint Adaptive Vibration Suppression System) are presented. The test was conducted in the Langley Transonic Dynamics Tunnel using an unpowered 1/5-scale semispan aeroelastic model of the V-22 which was modified to incorporate an HHC system employing both the rotor swashplate and the wing flaperon. The effectiveness of the swashplate and the flaperon acting either singly or in combination in reducing IP and 3P wing vibrations over a wide range of tunnel airspeeds and rotor rotational speeds was demonstrated. The MAVSS algorithm was found to be robust to variations in tunnel airspeed and rotor speed, requiring only occasional on-line recalculations of the system transfer matrix. HHC had only a small (usually beneficial) effect on blade loads but increased pitch link loads by 25%. No degradation in aeroelastic stability was noted for any of the conditions tested.

Vibrational spectral investigation, NBO, first hyperpolarizability and UV-Vis spectral analysis of 3,5-dichlorobenzonitrile and m-bromobenzonitrile by ab initio and density functional theory methods.

PubMed

Senthil kumar, J; Jeyavijayan, S; Arivazhagan, M

2015-02-05

The FT-IR and FT-Raman spectra of 3,5-dichlorobenzonitrile and m-bromobenzonitrile have been recorded in the region 4000-400 cm(-1) and 3500-50 cm(-1), respectively. The optimized geometry, wave numbers and intensity of vibrational bonds of title molecules are obtained by ab initio and DFT level of theory with complete relaxation in the potential energy surface using 6-311++G(d, p) basis set. A complete vibrational assignments aided by the theoretical harmonic frequency, analysis have been proposed. The harmonic vibrational frequencies calculated have been compared with experimental FT-IR and FT-Raman spectra. The observed and calculated frequencies are found to be in good agreement. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using natural bond orbital (NBO) analysis. The UV-Vis spectral analysis of the molecules has also been done which confirms the charge transfer of the molecules. Furthermore, the first hyperpolarizability and total dipole moment of the molecules have been calculated. Copyright © 2014 Elsevier B.V. All rights reserved.

Theoretical characterization of the F(2)O(3) molecule by coupled-cluster methods.

PubMed

Huang, Ming-Ju; Watts, John D

2010-09-23

Coupled-cluster calculations with extended basis sets that include noniterative connected triple excitations (CCSD(T)) have been used to study the FOOOF isomer of F(2)O(3). Second-order Moller-Plessett perturbation theory (MP2) and density-functional theory (B3LYP functional) calculations have also been performed for comparison. Two local minima of similar energy, namely, conformers of C(2) and C(s) symmetry have been located. Structures, harmonic vibrational frequencies, and standard enthalpies and free energies of formation have been calculated. The calculated bond lengths of F(2)O(3) are more characteristic of those in F(2)O and a "normal" peroxide than the unusual bond lengths in F(2)O(2). Both conformers have equal F-O and O-O bond lengths, contrary to a recent suggestion of an unsymmetrical structure. The harmonic vibrational frequencies can aid possible identification of gaseous F(2)O(3). The calculated Δ(f)H° and Δ(f)G° are 110 and 173 kJ mol(-1), respectively. These values are based on extrapolation of CCSD(T) results with augmented triple- and quadruple-ζ basis sets and are expected to be within chemical accuracy (i.e., 1 kcal mol(-1) or 4 kJ mol(-1)). F(2)O(3) is calculated to be stable to decomposition to either FO + FOO or F(2) + O(3), but unstable to decomposition to its elements, to F(2)O(2) + (1)/(2)O(2), and to F(2)O + O(2).

Optimal apparent damping as a function of the bandwidth of an array of vibration absorbers.

PubMed

Vignola, Joseph; Glean, Aldo; Judge, John; Ryan, Teresa

2013-08-01

The transient response of a resonant structure can be altered by the attachment of one or more substantially smaller resonators. Considered here is a coupled array of damped harmonic oscillators whose resonant frequencies are distributed across a frequency band that encompasses the natural frequency of the primary structure. Vibration energy introduced to the primary structure, which has little to no intrinsic damping, is transferred into and trapped by the attached array. It is shown that, when the properties of the array are optimized to reduce the settling time of the primary structure's transient response, the apparent damping is approximately proportional to the bandwidth of the array (the span of resonant frequencies of the attached oscillators). Numerical simulations were conducted using an unconstrained nonlinear minimization algorithm to find system parameters that result in the fastest settling time. This minimization was conducted for a range of system characteristics including the overall bandwidth of the array, the ratio of the total array mass to that of the primary structure, and the distributions of mass, stiffness, and damping among the array elements. This paper reports optimal values of these parameters and demonstrates that the resulting minimum settling time decreases with increasing bandwidth.

Anharmonic phonons and second-order phase-transitions by the stochastic self-consistent harmonic approximation

NASA Astrophysics Data System (ADS)

Mauri, Francesco

Anharmonic effects can generally be treated within perturbation theory. Such an approach breaks down when the harmonic solution is dynamically unstable or when the anharmonic corrections of the phonon energies are larger than the harmonic frequencies themselves. This situation occurs near lattice-related second-order phase-transitions such as charge-density-wave (CDW) or ferroelectric instabilities or in H-containing materials, where the large zero-point motion of the protons results in a violation of the harmonic approximation. Interestingly, even in these cases, phonons can be observed, measured, and used to model transport properties. In order to treat such cases, we developed a stochastic implementation of the self-consistent harmonic approximation valid to treat anharmonicity in the nonperturbative regime and to obtain, from first-principles, the structural, thermodynamic and vibrational properties of strongly anharmonic systems. I will present applications to the ferroelectric transitions in SnTe, to the CWD transitions in NbS2 and NbSe2 (in bulk and monolayer) and to the hydrogen-bond symmetrization transition in the superconducting hydrogen sulfide system, that exhibits the highest Tc reported for any superconductor so far. In all cases we are able to predict the transition temperature (pressure) and the evolution of phonons with temperature (pressure). This project has received funding from the European Union's Horizon 2020 research and innovation programme under Grant agreement No. 696656 GrapheneCore1.

Relaxor ferroelectricity, ferromagnetic and optical second harmonic properties in lanthanum lithium niobate (La0.05Li0.85NbO3) nanoparticles

NASA Astrophysics Data System (ADS)

Díaz-Moreno, Carlos A.; Ding, Yu; Li, Chunqiang; Portelles, Jorge; Heiras, J.; Hurtado-Macias, A.; Farias, J. R.; González-Hernández, J.; Yacamán, M. J.; López, Jorge

2017-07-01

Relaxor ferroelectricity, ferromagnetism and Second Harmonic Generation properties were founded and studied as a function of a reduction heat treatment at 650 °C in a Ar-5%H2 atmosphere in stoichiometric La0.05Li0.85NbO3 nanoparticles of 40 nm. A diffuse dielectric anomaly related with relaxor behavior from 25 °C to 800 °C in a frequency range from 100 Hz to 1 MHz was founded. It also shows ferromagnetic anhysterestic type and ferroelectric hysteresis loops at room temperature with a magnetic spin remnant of 2.5 × 10-3 emu/g and polarization saturation of 0.235 μC/cm2, remnant polarization of 0.141 μC/cm2, coercive field of 1.35 kV/cm, respectively. It shows very good second harmonic generation signal at 450 nm and 500 nm. High Resolution Transmission Electron Microscopy, X-ray Photoelectron Spectroscopy and Raman spectroscopy, indicate an ABO3 perovskite structure, new electronic binding energy structure for La (5s, 4d), Li (1s), Nb (4s, 3d, 4p) and oxygen (1s, 2s) and new vibrations modes on octahedron NbO6 related to multiferroic single phase nanoparticles, respectively.

Theoretical Studies on Heavy Metal Sulfides in Solution

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

Tossell, John A.

2007-10-31

'Calculating the stabilities, Raman and UV spectra and acidities of As sulfides in aqueous solution', J. A. Tossell, M. D. Zimmermann and G. R. Helz. Some of the Raman spectra obtained by reacting aqueous As(OH)3 with aqueous bisulfide are shown, taken from Wood, et al. (2002). To interpret these spectra we have carried out an extensive series of calculations, detailed for the case of AsS(SH){sub 2}{sup -} in Table 1 below. By employing state of the art quantum chemical techniques to determine gas-phase harmonic and anharmonic frequencies and solution phase corrections we can accurately match features in the experimental spectrummore » shown in the top figure. The AsS(SH){sub 2}{sup -}...22 H{sub 2}O nanocluster employed is shown in the lower figure. For this species we have calculated the equilibrium structure and the harmonic vibrational spectrum at the CBSB7 B3LYP level. For the free solute species AsS(SH){sub 2}{sup -} we have carried out a whole series of calculations, evaluating harmonic and anharmonic vibrational frequencies at a number of different quantum mechanical levels. In the spectra below, Fig. 3 and Fig. 5 from Wood, et al. (2002), the features around 700-800 cm{sup -1} are attributed to As-O stretches and those around 350-450 cm{sup -1} to As-S stretches. In the nanocluster an isolated vibrational feature is observed at 425 cm{sup -1}, an As=S stretch, close to the value (415 cm{sup -1}) determined by Wood, et al. (2002). Analysis of the calculated frequencies for AsS(SH){sub 2}{sup -} within a polarizable continuum model yields a similar result. Taking the highest level harmonic results, obtained from a CCSD calculation, and adding anharmonic and PCM corrections at the B3LYP level (designated (3) + (5) - (1) in Table 1) gives a frequency for the intense high frequency As=S stretch within 15 cm{sup -1} of experiment. Although there is still interesting work to be done on the stabilities and the Raman and UV spectra of As sulfides, most of the basic concepts have been worked out and we are therefore proposing to move to a new area, that of humic acids (while continuing our studies complexes formed by As oxides and sulfides, now applied to functional groups present in humic acids).« less

Ab initio study of the structural, vibrational and thermal properties of Ge2Sb2Te5

NASA Astrophysics Data System (ADS)

Odhiambo, Henry; Othieno, Herick

2015-05-01

The structural, vibrational and thermal properties of hexagonal as well as cubic Ge2Sb2Te5 (GST) have been calculated from first principles. The relative stability of the possible stacking sequences of hexagonal GST has been confirmed to depend on the choice for the exchange-correlation (XC) energy functional. It is apparent that without the inclusion of the Te 4d orbitals in the valence states, the lattice parameters can be underestimated by as much as 3.9% compared to experiment and all-electron calculations. From phonon dispersion curves, it has been confirmed that the hexagonal phase is, indeed, stable whereas the cubic phase is metastable. In particular, calculations based on the quasi-harmonic approximation (QHA) reveal an extra heat capacity beyond the Dulong-Petit limit at high temperatures for both hexagonal and cubic GST. Moreover, cubic GST exhibits a residual entropy at 0 K, in agreement with experimental studies which attribute this phenomenon to substitutional disorder on the Sb/Ge/v sublattice.

Incorporating nuclear vibrational energies into the "atom in molecules" analysis: An analytical study

NASA Astrophysics Data System (ADS)

Gharabaghi, Masumeh; Shahbazian, Shant

2017-04-01

The quantum theory of atoms in molecules (QTAIM) is based on the clamped nucleus paradigm and solely working with the electronic wavefunctions, so does not include nuclear vibrations in the AIM analysis. On the other hand, the recently extended version of the QTAIM, called the multi-component QTAIM (MC-QTAIM), incorporates both electrons and quantum nuclei, i.e., those nuclei treated as quantum waves instead of clamped point charges, into the AIM analysis using non-adiabatic wavefunctions. Thus, the MC-QTAIM is the natural framework to incorporate the role of nuclear vibrations into the AIM analysis. In this study, within the context of the MC-QTAIM, the formalism of including nuclear vibrational energy in the atomic basin energy is developed in detail and its contribution is derived analytically using the recently proposed non-adiabatic Hartree product nuclear wavefunction. It is demonstrated that within the context of this wavefunction, the quantum nuclei may be conceived pseudo-adiabatically as quantum oscillators and both isotropic harmonic and anisotropic anharmonic oscillator models are used to compute the zero-point nuclear vibrational energy contribution to the basin energies explicitly. Inspired by the results gained within the context of the MC-QTAIM analysis, a heuristic approach is proposed within the context of the QTAIM to include nuclear vibrational energy in the basin energy from the vibrational wavefunction derived adiabatically. The explicit calculation of the basin contribution of the zero-point vibrational energy using the uncoupled harmonic oscillator model leads to results consistent with those derived from the MC-QTAIM.

Incorporating nuclear vibrational energies into the "atom in molecules" analysis: An analytical study.

PubMed

Gharabaghi, Masumeh; Shahbazian, Shant

2017-04-21

The quantum theory of atoms in molecules (QTAIM) is based on the clamped nucleus paradigm and solely working with the electronic wavefunctions, so does not include nuclear vibrations in the AIM analysis. On the other hand, the recently extended version of the QTAIM, called the multi-component QTAIM (MC-QTAIM), incorporates both electrons and quantum nuclei, i.e., those nuclei treated as quantum waves instead of clamped point charges, into the AIM analysis using non-adiabatic wavefunctions. Thus, the MC-QTAIM is the natural framework to incorporate the role of nuclear vibrations into the AIM analysis. In this study, within the context of the MC-QTAIM, the formalism of including nuclear vibrational energy in the atomic basin energy is developed in detail and its contribution is derived analytically using the recently proposed non-adiabatic Hartree product nuclear wavefunction. It is demonstrated that within the context of this wavefunction, the quantum nuclei may be conceived pseudo-adiabatically as quantum oscillators and both isotropic harmonic and anisotropic anharmonic oscillator models are used to compute the zero-point nuclear vibrational energy contribution to the basin energies explicitly. Inspired by the results gained within the context of the MC-QTAIM analysis, a heuristic approach is proposed within the context of the QTAIM to include nuclear vibrational energy in the basin energy from the vibrational wavefunction derived adiabatically. The explicit calculation of the basin contribution of the zero-point vibrational energy using the uncoupled harmonic oscillator model leads to results consistent with those derived from the MC-QTAIM.

Study on structural and spectral properties of isobavachalcone and 4-hydroxyderricin by computational method

NASA Astrophysics Data System (ADS)

Rong, Yuzhi; Wu, Jinhong; Liu, Xing; Zhao, Bo; Wang, Zhengwu

Isobavachalcone and 4-hydroxyderricin, two major chalcone constituents isolated from the roots of Angelica keiskei KOIDZUMI, exhibit numerous biological activities. Quantum chemical methods have been employed to investigate their structural and spectral properties. The ground state structures were optimized using density functional B3LYP method with 6-311G (d, p) basis set in both gas and solvent phases. Based on the optimized geometries, the harmonic vibrational frequency, the 1H and 13C nuclear magnetic resonance (NMR) chemical shift using the GIAO method were calculated at the same level of theory, with the aim of verifying the experimental values. Results reveal that B3LYP has been a good method to study their vibrational spectroscopic and NMR spectral properties of the two chalcones. The electronic absorption spectra were calculated using the time-dependent density functional theory (TDDFT) method. The solvent polarity effects were considered and calculated using the polarizable continuum model (PCM). Results also show that substitutions of different electron donating groups can alter the absorption properties and shift the spectra to a higher wavelength region.

Predictions of wing and pylon forces caused by propeller installation

NASA Technical Reports Server (NTRS)

Martinez, Rudolph

1987-01-01

Replacement of current turbojets by high-efficiency unducted propfans could have the unfortunate side effect of increasing cabin noise, essentially because unsteady-aerodynamic mechanisms are likely to be introduced whereby some of the energy saved may be lost again, to the production of propeller noise and to wing/pylon vibrations coupling to the cabin as a sounding board. The present study estimates theoretically associated harmonic aerodynamic forces for two candidate configurations: a pusher propeller which chops through the mean wake of the pylon supporting it, and in the process generates a blade-rate force driving the structure, and a tractor wing-mounted propeller, whose trailing rotating wake induces an unsteady downwash field generating unsteady wing airloads. Reported predictions of such propfan aerodynamic sources of structure-borne sound, or vibration, could be the basis for devising means for their mechanical isolation, and thus for the effective interruption of the structural noise path into the cabin. Both mechanisms are analyzed taking advantage of the high subsonic Mach number and high reduced frequency of the interaction between the impinging flow and the affected aerodynamic element.

Determination of the electromechanical coupling factor of gallium orthophosphate (GaPO4) and its influence on resonance-frequency temperature dependencies.

PubMed

Nosek, Jaroslav; Pustka, Martin

2006-01-01

The quartz homeotype gallium orthophosphate (GaPO4) is a representative of piezoelectric single crystals of large electromechanical coupling factor. It is known that its coupling factor kappa26 associated with the resonators vibrating in the thickness-shear mode is approximately two times greater than that of quartz. This property increases the spacing between the series and parallel resonance frequencies of resonators, as well as the difference between the resonance frequency temperature dependencies of the fundamental and harmonic resonance frequencies of resonators vibrating in the thickness-shear mode. In this paper, the methods for determination of the coupling factor kappa26 are presented, and the computed values are compared with the measured ones. The influence of the coupling factor to the resonance-frequency temperature dependencies of the fundamental and third harmonics of selected rotated Y-cut GaPO4 resonators vibrating in the thickness-shear mode is presented. The purely elastic case for a laterally unbounded plate, which corresponds closely to the limiting case of high harmonic resonance frequency-temperature behavior was assumed for the calculations. The computed temperature coefficients for the Y-cut orientation and calculated turnover point temperatures TTP for different (YX1) orientations are presented.

Quantum wavepacket ab initio molecular dynamics: an approach for computing dynamically averaged vibrational spectra including critical nuclear quantum effects.

PubMed

Sumner, Isaiah; Iyengar, Srinivasan S

2007-10-18

We have introduced a computational methodology to study vibrational spectroscopy in clusters inclusive of critical nuclear quantum effects. This approach is based on the recently developed quantum wavepacket ab initio molecular dynamics method that combines quantum wavepacket dynamics with ab initio molecular dynamics. The computational efficiency of the dynamical procedure is drastically improved (by several orders of magnitude) through the utilization of wavelet-based techniques combined with the previously introduced time-dependent deterministic sampling procedure measure to achieve stable, picosecond length, quantum-classical dynamics of electrons and nuclei in clusters. The dynamical information is employed to construct a novel cumulative flux/velocity correlation function, where the wavepacket flux from the quantized particle is combined with classical nuclear velocities to obtain the vibrational density of states. The approach is demonstrated by computing the vibrational density of states of [Cl-H-Cl]-, inclusive of critical quantum nuclear effects, and our results are in good agreement with experiment. A general hierarchical procedure is also provided, based on electronic structure harmonic frequencies, classical ab initio molecular dynamics, computation of nuclear quantum-mechanical eigenstates, and employing quantum wavepacket ab initio dynamics to understand vibrational spectroscopy in hydrogen-bonded clusters that display large degrees of anharmonicities.

Vibrational, UV spectra, NBO, first order hyperpolarizability and HOMO-LUMO analysis of carvedilol

NASA Astrophysics Data System (ADS)

Swarnalatha, N.; Gunasekaran, S.; Nagarajan, M.; Srinivasan, S.; Sankari, G.; Ramkumaar, G. R.

2015-02-01

In this work, we have investigated experimentally and theoretically on the molecular structure, vibrational spectra, UV spectral analysis and NBO studies of cardio-protective drug carvedilol. The FT-Raman and FT-IR spectra for carvedilol in the solid phase have been recorded in the region 4000-100 cm-1 and 4000-400 cm-1 respectively. Theoretical calculations were performed by using density functional theory (DFT) method at B3LYP/6-31G(d,p) and B3LYP/6-31++G(d,p) basis set levels. The harmonic vibrational frequencies, the optimized geometric parameters have been interpreted and compared with the reported experimental values. The complete vibrational assignments were performed on the basis of potential energy distribution (PED) of the vibrational modes. The thermodynamic properties and molecular electrostatic potential surfaces of the molecule were constructed. The electronic absorption spectrum was recorded in the region 400-200 nm and electronic properties such as HOMO and LUMO energies were calculated. The stability of the molecule arising from hyper conjugative interactions and charge delocalization have been analyzed from natural bond orbital (NBO) analysis. The first order hyperpolarizability of the title molecule was also calculated. The photo stability of carvedilol under different storage conditions were analyzed using UV-Vis spectral technique.

Molecular docking, spectroscopic studies and quantum calculations on nootropic drug.

PubMed

Uma Maheswari, J; Muthu, S; Sundius, Tom

2014-04-05

A systematic vibrational spectroscopic assignment and analysis of piracetam [(2-oxo-1-pyrrolidineacetamide)] have been carried out using FT-IR and FT-Raman spectral data. The vibrational analysis was aided by an electronic structure calculation based on the hybrid density functional method B3LYP using a 6-311G++(d,p) basis set. Molecular equilibrium geometries, electronic energies, IR and Raman intensities, and harmonic vibrational frequencies have been computed. The assignments are based on the experimental IR and Raman spectra, and a complete assignment of the observed spectra has been proposed. The UV-visible spectrum of the compound was recorded and the electronic properties, such as HOMO and LUMO energies and the maximum absorption wavelengths λmax were determined by the time-dependent DFT (TD-DFT) method. The geometrical parameters, vibrational frequencies and absorption wavelengths were compared with the experimental data. The complete vibrational assignments are performed on the basis of the potential energy distributions (PED) of the vibrational modes in terms of natural internal coordinates. The simulated FT-IR, FT-Raman, and UV spectra of the title compound have been constructed. Molecular docking studies have been carried out in the active site of piracetam by using Argus Lab. In addition, the potential energy surface, HOMO and LUMO energies, first-order hyperpolarizability and the molecular electrostatic potential have been computed. Copyright © 2014 Elsevier B.V. All rights reserved.

Optimal placement of tuning masses for vibration reduction in helicopter rotor blades

NASA Technical Reports Server (NTRS)

Pritchard, Jocelyn I.; Adelman, Howard M.

1988-01-01

Described are methods for reducing vibration in helicopter rotor blades by determining optimum sizes and locations of tuning masses through formal mathematical optimization techniques. An optimization procedure is developed which employs the tuning masses and corresponding locations as design variables which are systematically changed to achieve low values of shear without a large mass penalty. The finite-element structural analysis of the blade and the optimization formulation require development of discretized expressions for two performance parameters: modal shaping parameter and modal shear amplitude. Matrix expressions for both quantities and their sensitivity derivatives are developed. Three optimization strategies are developed and tested. The first is based on minimizing the modal shaping parameter which indirectly reduces the modal shear amplitudes corresponding to each harmonic of airload. The second strategy reduces these amplitudes directly, and the third strategy reduces the shear as a function of time during a revolution of the blade. The first strategy works well for reducing the shear for one mode responding to a single harmonic of the airload, but has been found in some cases to be ineffective for more than one mode. The second and third strategies give similar results and show excellent reduction of the shear with a low mass penalty.

FTIR, FT-Raman, FT-NMR, UV-visible and quantum chemical investigations of 2-amino-4-methylbenzothiazole.

PubMed

Arjunan, V; Sakiladevi, S; Rani, T; Mythili, C V; Mohan, S

2012-03-01

The FT-IR (4000-400 cm(-1)) and FT-Raman (4000-100 cm(-1)) spectral measurements and complete assignments of the observed spectra of 2-amino-4-methylbenzothiazole (2A4MBT) have been proposed. Ab initio and DFT calculations have been performed and the structural parameters of the compound were determined from the optimised geometry with 6-31G(d,p), 6-311++G(d,p) and cc-pVDZ basis sets and giving energies, harmonic vibrational frequencies, depolarisation ratios, IR intensities and Raman activities. (1)H and (13)C NMR spectra were recorded and (1)H and (13)C nuclear magnetic resonance chemical shifts of the molecule were calculated using the gauge independent atomic orbital (GIAO) method. UV-visible spectrum of the compound was also recorded and the electronic properties, such as HOMO, LUMO and band gap energies were measured by time-dependent DFT (TD-DFT) approach. The geometric parameters, energies, harmonic vibrational frequencies, IR intensities, Raman activities chemical shifts and absorption wavelengths were compared with the available experimental data of the molecule. The influences of methyl and amino groups on the skeletal modes and on the proton chemical shifts have been investigated. Copyright © 2011 Elsevier B.V. All rights reserved.

Hydrogen bonded nonlinear optical γ-glycine: Crystal growth and characterization

NASA Astrophysics Data System (ADS)

Narayana Moolya, B.; Jayarama, A.; Sureshkumar, M. R.; Dharmaprakash, S. M.

2005-07-01

Single crystals of γ-glycine(GG) were grown by solvent evaporation technique from a mixture of aqueous solutions of glycine and ammonium nitrate at ambient temperature. X-ray diffraction, thermogravimetric/differential thermal analysis, Fourier transform infrared spectral techniques were employed to characterize the crystal. The lattice parameters were calculated and they agree well with the reported values. GG exists as dipolar ions in which the carboxyl group is present as a carboxylate ion and the amino group as an ammonium ion. Due to this dipolar nature, glycine has a high decomposition temperature. The UV cutoff of GG is below 300 nm and has a wide transparency window, which is suitable for second harmonic generation of laser in the blue region. Nonlinear optical characteristics of GG were studied using Q switched Nd:YAG laser ( λ=1064 nm). The second harmonic generation conversion efficiency of GG is 1.5 times that of potassium dihydrogen phosphate . The X-ray diffraction and Fourier transform infrared spectral studies show the presence of strong hydrogen bonds which create and stabilize the crystal structure in GG. The main contributions to the nonlinear optical properties in GG results from the presence of the hydrogen bond and from the vibrational part due to very intense infrared bands of the hydrogen bond vibrations. GG is thermally stable up to 441 K.

Refinement and evaluation of helicopter real-time self-adaptive active vibration controller algorithms

NASA Technical Reports Server (NTRS)

Davis, M. W.

1984-01-01

A Real-Time Self-Adaptive (RTSA) active vibration controller was used as the framework in developing a computer program for a generic controller that can be used to alleviate helicopter vibration. Based upon on-line identification of system parameters, the generic controller minimizes vibration in the fuselage by closed-loop implementation of higher harmonic control in the main rotor system. The new generic controller incorporates a set of improved algorithms that gives the capability to readily define many different configurations by selecting one of three different controller types (deterministic, cautious, and dual), one of two linear system models (local and global), and one or more of several methods of applying limits on control inputs (external and/or internal limits on higher harmonic pitch amplitude and rate). A helicopter rotor simulation analysis was used to evaluate the algorithms associated with the alternative controller types as applied to the four-bladed H-34 rotor mounted on the NASA Ames Rotor Test Apparatus (RTA) which represents the fuselage. After proper tuning all three controllers provide more effective vibration reduction and converge more quickly and smoothly with smaller control inputs than the initial RTSA controller (deterministic with external pitch-rate limiting). It is demonstrated that internal limiting of the control inputs a significantly improves the overall performance of the deterministic controller.

Vibrational investigation on FT-IR and FT-Raman spectra, IR intensity, Raman activity, peak resemblance, ideal estimation, standard deviation of computed frequencies analyses and electronic structure on 3-methyl-1,2-butadiene using HF and DFT (LSDA/B3LYP/B3PW91) calculations.

PubMed

Ramalingam, S; Jayaprakash, A; Mohan, S; Karabacak, M

2011-11-01

FT-IR and FT-Raman (4000-100 cm(-1)) spectral measurements of 3-methyl-1,2-butadiene (3M12B) have been attempted in the present work. Ab-initio HF and DFT (LSDA/B3LYP/B3PW91) calculations have been performed giving energies, optimized structures, harmonic vibrational frequencies, IR intensities and Raman activities. Complete vibrational assignments on the observed spectra are made with vibrational frequencies obtained by HF and DFT (LSDA/B3LYP/B3PW91) at 6-31G(d,p) and 6-311G(d,p) basis sets. The results of the calculations have been used to simulate IR and Raman spectra for the molecule that showed good agreement with the observed spectra. The potential energy distribution (PED) corresponding to each of the observed frequencies are calculated which confirms the reliability and precision of the assignment and analysis of the vibrational fundamentals modes. The oscillation of vibrational frequencies of butadiene due to the couple of methyl group is also discussed. A study on the electronic properties such as HOMO and LUMO energies, were performed by time-dependent DFT (TD-DFT) approach. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. The thermodynamic properties of the title compound at different temperatures reveal the correlations between standard heat capacities (C) standard entropies (S), and standard enthalpy changes (H). Crown Copyright © 2011. Published by Elsevier B.V. All rights reserved.

Theoretical Study of Infrared and Raman Spectra of Hydrated Magnesium Sulfate Salts

NASA Technical Reports Server (NTRS)

Chaban, Galina M.; Huo, Winifred M.; Lee, Timothy J.; Kwak, Dochan (Technical Monitor)

2002-01-01

Harmonic and anharmonic vibrational frequencies, as well as infrared and Raman intensities, are calculated for MgSO4.nH20 (n=1-3). Electronic structure theory at the second order Moller-Plesset perturbation theory (MP2) level with a triple-zeta + polarization (TZP) basis set is used to determine the geometry, properties, and vibrational spectra of pure and hydrated MgSO4 salts. The direct vibrational self-consistent field (VSCF) method and its correlation corrected (CC-VSCF) extension are used to determine anharmonic corrections to vibrational frequencies and intensities for the pure MgSO4 and its complex with one water molecule. Very significant differences are found between vibrational of water molecules in complexes with MgSO4 and pure water. Some of the O-H stretching frequencies are shifted to the red very significantly (by up to 1500-2000/cm) upon complexation with magnesium sulfate. They should be observed between 1700 and 3000/cm in a region very different from the corresponding O-H stretch frequency region of pure water (3700-3800/cm). In addition, the SO2 stretching vibrations are found at lower frequency regions than the water vibrations. They can serve as unique identifiers for the presence of sulfate salts. The predicted infrared and Raman spectra should be of valuable help in the design of future missions and analysis of observed data from the ice surface of Jupiter's moon Europa that possibly contains hydrated MgSO4 salts.

Energy dissipation in fragmented geomaterials associated with impacting oscillators

NASA Astrophysics Data System (ADS)

Khudyakov, Maxim; Pasternak, Elena; Dyskin, Arcady

2016-04-01

In wave propagation through fragmented geomaterials forced by periodic loadings, the elements (fragments) strike against each other when passing through the neutral position (position with zero mutual rotation), quickly damping the oscillations. Essentially the impacts act as shock absorbers albeit localised at the neutral points. In order to analyse the vibrations of and wave propagation in such structures, a differential equation of a forced harmonic oscillator was investigated, where the each time the system passes through the neutral point the velocity gets reduced by multiplying it with the restitution coefficient which characterise the impact of the fragments. In forced vibrations the impact times depend on both the forced oscillations and the restitution coefficient and form an irregular sequence. Numerical solution of the differential equation was performed using Mathematica software. Along with vibration diagrams, the dependence of the energy dissipation on the ratio of the forcing frequency to the natural frequency was obtained. For small positive values of the restitution coefficient (less than 0.5), the asymmetric oscillations were found, and the phase of the forced vibrations determined the direction of the asymmetry. Also, at some values of the forcing frequencies and the restitution coefficient chaotic behaviour was found.

Molecular structure, vibrational spectra, NBO, UV and first order hyperpolarizability, analysis of 4-Chloro-dl-phenylalanine by density functional theory.

PubMed

Govindarasu, K; Kavitha, E

2014-12-10

The Fourier transform infrared (4000-400cm(-1)) and Fourier transform Raman (3500-50cm(-1)) spectra of 4-Chloro-dl-phenylalanine (4CLPA) were recorded and analyzed. The equilibrium geometry, bonding features and harmonic vibrational wavenumbers were investigated with the help of density functional theory (DFT) method using B3LYP/6-31G(d,p) as basis set. The observed vibrational wavenumbers were compared with the calculated results. Natural bond orbital analysis confirms the presence of intramolecular charge transfer and the hydrogen bonding interaction. Predicted electronic absorption spectra from TD-DFT calculation have been analyzed comparing with the UV-Vis (200-800nm) spectrum. The effects of chlorine and ethylene group substituent in benzene ring in the vibrational wavenumbers have been analyzed. The HOMO-LUMO energy gap explains the charge interaction taking place within the molecule. The first order hyperpolarizability (β0) and related properties (β, α0 and Δα) of 4CLPA were calculated. The Chemical reactivity and chemical potential of 4CLPA is calculated. In addition, molecular electrostatic potential (MEP), frontier molecular orbital (FMO) analysis were investigated using theoretical calculations. Published by Elsevier B.V.

Application of Raman spectroscopy, surface-enhanced Raman scattering (SERS), and density functional theory for the identification of phenethylamines.

PubMed

Taplin, Francis; O'Donnell, Deanna; Kubic, Thomas; Leona, Marco; Lombardi, John

2013-10-01

We evaluated the normal Raman (NR) and the surface-enhanced Raman scattering (SERS) of three sympathomimetic amines: phenethylamine, ephedrine, and 3,4-methylenedioxymethamphetamine (MDMA). In addition, quantum mechanical calculations-geometry optimization and calculations of the harmonic vibrational frequencies-were performed using the density functional theory (DFT) approach. Vibrational assignments were made by comparing the experimental and calculated spectra. The study found that both NR and SERS provided excellent spectra for the drugs tested. Certain conditions, such as response to various laser wavelengths and background fluorescence of the analyte, could be easily managed using SERS techniques. The DFT-calculated spectra could be correlated with the experimental spectra without the aid of a scaling factor. We also present a set of discriminant bands, useful for distinguishing the three compounds, despite their structural similarities.

Structural and vibrational studies on 1-(5-methyl-[1,3,4] thiadiazol-2-yl)-pyrolidin-2-ol

NASA Astrophysics Data System (ADS)

Ramesh Babu, N.; Saleem, H.; Subashchandrabose, S.; Padusha, M. Syed Ali; Bharanidharan, S.

2016-01-01

FT-Raman and FT-IR spectra were recorded for1-(5-methyl-[1,3,4]thiadiazol-2-yl)-pyrolidin-2-ol (MTPN) sample in solid state. The equilibrium geometries, harmonic vibrational frequencies, IR and the Raman scattering intensities were computed using DFT/6-311++G (d,p) level. Results obtained at this level of theory were used for a detailed interpretation of the IR and Raman spectra, based on the TED of the normal modes. Molecular parameters such as bond lengths, bond angles and dihedral angles were calculated. The intra-molecular charge transfer was calculated by means of NBO. Hyperconjugative interaction energy was more during the π-π∗ transition. Energy gap of the molecule has been found using HOMO and LUMO calculation, hence the less band gap, which seems to be more stable.

Sweep excitation with order tracking: A new tactic for beam crack analysis

NASA Astrophysics Data System (ADS)

Wei, Dongdong; Wang, KeSheng; Zhang, Mian; Zuo, Ming J.

2018-04-01

Crack detection in beams and beam-like structures is an important issue in industry and has attracted numerous investigations. A local crack leads to global system dynamics changes and produce non-linear vibration responses. Many researchers have studied these non-linearities for beam crack diagnosis. However, most reported methods are based on impact excitation and constant frequency excitation. Few studies have focused on crack detection through external sweep excitation which unleashes abundant dynamic characteristics of the system. Together with a signal resampling technique inspired by Computed Order Tracking, this paper utilize vibration responses under sweep excitations to diagnose crack status of beams. A data driven method for crack depth evaluation is proposed and window based harmonics extracting approaches are studied. The effectiveness of sweep excitation and the proposed method is experimentally validated.

Helicopter aeroelastic stability and response - Current topics and future trends

NASA Technical Reports Server (NTRS)

Friedmann, Peretz P.

1990-01-01

This paper presents several current topics in rotary wing aeroelasticity and concludes by attempting to anticipate future trends and developments. These topics are: (1) the role of geometric nonlinearities; (2) structural modeling, and aeroelastic analysis of composite rotor blades; (3) aeroelastic stability and response in forward flight; (4) modeling of coupled rotor/fuselage aeromechanical problems and their active control; and (5) the coupled rotor-fuselage vibration problem and its alleviation by higher harmonic control. Selected results illustrating the fundamental aspects of these topics are presented. Future developments are briefly discussed.

Mean-trajectory approximation for electronic and vibrational-electronic nonlinear spectroscopy

NASA Astrophysics Data System (ADS)

Loring, Roger F.

2017-04-01

Mean-trajectory approximations permit the calculation of nonlinear vibrational spectra from semiclassically quantized trajectories on a single electronically adiabatic potential surface. By describing electronic degrees of freedom with classical phase-space variables and subjecting these to semiclassical quantization, mean-trajectory approximations may be extended to compute both nonlinear electronic spectra and vibrational-electronic spectra. A general mean-trajectory approximation for both electronic and nuclear degrees of freedom is presented, and the results for purely electronic and for vibrational-electronic four-wave mixing experiments are quantitatively assessed for harmonic surfaces with linear electronic-nuclear coupling.

Non-linear vibrational response of Ge and SiC membranes

NASA Astrophysics Data System (ADS)

Zhou, L. Q.; Colston, G.; Pearce, M. J.; Prince, R. G.; Myronov, M.; Leadley, D. R.; Trushkevych, O.; Edwards, R. S.

2017-07-01

Characterisation of membranes produced for use as micro-electro-mechanical systems using vibrational techniques can give a measure of their behaviour and suitability for operation in different environments. Two membranes are studied here: germanium (Ge) and cubic silicon carbide (3C-SiC) on a silicon (Si) substrate. When driven at higher displacements, the membranes exhibit self-protecting behaviour. The resonant vibration amplitude is limited to a maximum value of around 10 nm, through dissipation of energy via higher harmonic vibrations. This is observed for both materials, despite their different Young's moduli and defect densities.

Vibration characterization and control of miniature Stirling-cycle cryocoolers for space application

NASA Technical Reports Server (NTRS)

Ross, R. G., Jr.; Johnson, D. L.; Kotsubo, V.

1991-01-01

This paper provides a summary overview of the vibration characteristics of split Stirling cryocoolers of the Oxford type and describes means being developed to achieve vibration levels consistent with the exacting requirements of sensitive infrared spectrometer instruments currently under development for NASA applications. A key emphasis of the paper is on exploring both active and passive means of reducing the residual upper harmonics of the drive frequency that remain with nulled back-to-back compressor and displacer units. Vibration supression results, measured with JPL's unique six-DOF force dynamometer, are presented for an 80 K Stirling cooler.

The Effect of Vibration on Quartz Crystal Resonators.

DTIC Science & Technology

1980-05-01

harmonic vibration with maximum acceleration of 5g, the AF is AFmax = yAmax F = (2 x lO- /g)(5g)(5 x 106 Hz) (24) AF = 0.05 Hz max If the vibration...function of (NAF /f ) which can be written as ( yAmax NF /f ). max v mx o v" 14 o0a CL 0 0 0-w w m w l, I- osr tooR- 15w If NI is relabeled ais F, is

Modelling the nonlinear behaviour of double walled carbon nanotube based resonator with curvature factors

NASA Astrophysics Data System (ADS)

Patel, Ajay M.; Joshi, Anand Y.

2016-10-01

This paper deals with the nonlinear vibration analysis of a double walled carbon nanotube based mass sensor with curvature factor or waviness, which is doubly clamped at a source and a drain. Nonlinear vibrational behaviour of a double-walled carbon nanotube excited harmonically near its primary resonance is considered. The double walled carbon nanotube is harmonically excited by the addition of an excitation force. The modelling involves stretching of the mid plane and damping as per phenomenon. The equation of motion involves four nonlinear terms for inner and outer tubes of DWCNT due to the curved geometry and the stretching of the central plane due to the boundary conditions. The vibrational behaviour of the double walled carbon nanotube with different surface deviations along its axis is analyzed in the context of the time response, Poincaré maps and Fast Fourier Transformation diagrams. The appearance of instability and chaos in the dynamic response is observed as the curvature factor on double walled carbon nanotube is changed. The phenomenon of Periodic doubling and intermittency are observed as the pathway to chaos. The regions of periodic, sub-harmonic and chaotic behaviour are clearly seen to be dependent on added mass and the curvature factors in the double walled carbon nanotube. Poincaré maps and frequency spectra are used to explicate and to demonstrate the miscellany of the system behaviour. With the increase in the curvature factor system excitations increases and results in an increase of the vibration amplitude with reduction in excitation frequency.

Insight into structural phase transitions from the decoupled anharmonic mode approximation

NASA Astrophysics Data System (ADS)

Adams, Donat J.; Passerone, Daniele

2016-08-01

We develop a formalism (decoupled anharmonic mode approximation, DAMA) that allows calculation of the vibrational free energy using density functional theory even for materials which exhibit negative curvature of the potential energy surface with respect to atomic displacements. We investigate vibrational modes beyond the harmonic approximation and approximate the potential energy surface with the superposition of the accurate potential along each normal mode. We show that the free energy can stabilize crystal structures at finite temperatures which appear dynamically unstable at T  =  0. The DAMA formalism is computationally fast because it avoids statistical sampling through molecular dynamics calculations, and is in principle completely ab initio. It is free of statistical uncertainties and independent of model parameters, but can give insight into the mechanism of a structural phase transition. We apply the formalism to the perovskite cryolite, and investigate the temperature-driven phase transition from the P21/n to the Immm space group. We calculate a phase transition temperature between 710 and 950 K, in fair agreement with the experimental value of 885 K. This can be related to the underestimation of the interaction of the vibrational states. We also calculate the main axes of the thermal ellipsoid and can explain the experimentally observed increase of its volume for the fluorine by 200-300% throughout the phase transition. Our calculations suggest the appearance of tunneling states in the high temperature phase. The convergence of the vibrational DOS and of the critical temperature with respect of reciprocal space sampling is investigated using the polarizable-ion model.

Insight into structural phase transitions from the decoupled anharmonic mode approximation.

PubMed

Adams, Donat J; Passerone, Daniele

2016-08-03

We develop a formalism (decoupled anharmonic mode approximation, DAMA) that allows calculation of the vibrational free energy using density functional theory even for materials which exhibit negative curvature of the potential energy surface with respect to atomic displacements. We investigate vibrational modes beyond the harmonic approximation and approximate the potential energy surface with the superposition of the accurate potential along each normal mode. We show that the free energy can stabilize crystal structures at finite temperatures which appear dynamically unstable at T  =  0. The DAMA formalism is computationally fast because it avoids statistical sampling through molecular dynamics calculations, and is in principle completely ab initio. It is free of statistical uncertainties and independent of model parameters, but can give insight into the mechanism of a structural phase transition. We apply the formalism to the perovskite cryolite, and investigate the temperature-driven phase transition from the P21/n to the Immm space group. We calculate a phase transition temperature between 710 and 950 K, in fair agreement with the experimental value of 885 K. This can be related to the underestimation of the interaction of the vibrational states. We also calculate the main axes of the thermal ellipsoid and can explain the experimentally observed increase of its volume for the fluorine by 200-300% throughout the phase transition. Our calculations suggest the appearance of tunneling states in the high temperature phase. The convergence of the vibrational DOS and of the critical temperature with respect of reciprocal space sampling is investigated using the polarizable-ion model.

Spectroscopic Imaging of Deep Tissue through Photoacoustic Detection of Molecular Vibration

PubMed Central

Wang, Pu; Rajian, Justin R.; Cheng, Ji-Xin

2013-01-01

The quantized vibration of chemical bonds provides a way of imaging target molecules in a complex tissue environment. Photoacoustic detection of harmonic vibrational transitions provides an approach to visualize tissue content beyond the ballistic photon regime. This method involves pulsed laser excitation of overtone transitions in target molecules inside a tissue. Fast relaxation of the vibrational energy into heat results in a local temperature rise on the order of mK and a subsequent generation of acoustic waves detectable with an ultrasonic transducer. In this perspective, we review recent advances that demonstrate the advantages of vibration-based photoacoustic imaging and illustrate its potential in diagnosing cardiovascular plaques. An outlook into future development of vibrational photoacoustic endoscopy and tomography is provided. PMID:24073304

Amplitude control of the track-induced self-excited vibration for a maglev system.

PubMed

Zhou, Danfeng; Li, Jie; Zhang, Kun

2014-09-01

The Electromagnet Suspension (EMS) maglev train uses controlled electromagnetic forces to achieve suspension, and self-excited vibration may occur due to the flexibility of the track. In this article, the harmonic balance method is applied to investigate the amplitude of the self-excited vibration, and it is found that the amplitude of the vibration depends on the voltage of the power supplier. Based on this observation, a vibration amplitude control method, which controls the amplitude of the vibration by adjusting the voltage of the power supplier, is proposed to attenuate the vibration. A PI controller is designed to control the amplitude of the vibration at a given level. The effectiveness of this method shows a good prospect for its application to commercial maglev systems. Copyright © 2013 ISA. Published by Elsevier Ltd. All rights reserved.

Optimization design of high power ultrasonic circular ring radiator in coupled vibration.

PubMed

Xu, Long; Lin, Shuyu; Hu, Wenxu

2011-10-01

This paper presents a new high power ultrasonic (HPU) radiator, which consists of a transducer, an ultrasonic horn, and a metal circular ring. Both the transducer and horn in longitudinal vibrations are used to drive a metal circular ring in a radial-axial coupled vibration. This coupled vibration cannot only generate ultrasound in both the radial and axial directions, but also focus the ultrasound inside the circular ring. Except for the radial-axial coupled vibration mode, the third longitudinal harmonic vibration mode with relative large vibration amplitude is also detected, which can be used as another operation mode. Overall, the HPU with these two vibration modes should have good potential to be applied in liquid processing, such as sonochemistry, ultrasonic cleaning, and Chinese herbal medicine extraction. Copyright © 2011 Elsevier B.V. All rights reserved.

The effects of low-frequency vibrations on hepatic profile of blood

NASA Astrophysics Data System (ADS)

Damijan, Z.

2008-02-01

Body vibrations training has become popular in sports training, fitness activity, it is still a rare form of physical rehabilitation.. Vibrations are transmitted onto the whole body or some body parts of an exercising person via a vibration platform subjected to mechanical vertical vibrations. During the training session a participant has to maintain his body position or do exercises that engage specific muscles whilst vibrations of the platform are transmitted onto the person's body. This paper is the continuation of the earlier study covering the effects of low-frequency vibrations on selected physiological parameters of the human body. The experiments were conducted to find the answer to the question if vibration exposure (total duration of training sessions 6 hours 20 min) should produce any changes in hepatic profile of blood. Therefore a research program was undertaken at the University of Science and Technology AGH UST to investigate the effects of low-frequency vibration on selected parameters of hepatic profile of human blood. Cyclic fluctuations of bone loading were induced by the applied harmonic vibration 3.5 Hz and amplitude 0.004 m. The experiments utilizing two vibrating platforms were performed in the Laboratory of Structural Acoustics and Biomedical Engineering AGH-UST. The applied vibrations were harmless and not annoying, in accordance with the standard PN-EN ISO 130901-1, 1998. 23 women volunteers had 19 sessions on subsequent working days, at the same time of day. during the tests the participants remained in the standing position, passive. The main hypothesis has it that short-term low-frequency vibration exposure might bring about the changes of the hepatic profile of blood, including: bilirubin (BILIRUBIN), alkaline phosphatase (Alp), alanine aminotransferase (ALT), aspartate aminotransferase (AST) and albumin (ALBUMIN) levels. Research data indicate the low-frequency vibrations exposure produces statistically significant decrease of bilirubin level [umol/l] in blood serum from 14.05 to 9.70 for 82% of participants, the probability level being p = 0.000041.

Structural and vibrational study of 2-MethoxyEthylAmmonium Nitrate (2-OMeEAN): Interpretation of experimental results with ab initio molecular dynamics

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

Campetella, M.; Caminiti, R.; Bencivenni, L.

2016-07-14

In this work we report an analysis of the bulk phase of 2-methoxyethylammonium nitrate based on ab initio molecular dynamics. The structural and dynamical features of the ionic liquid have been characterized and the computational findings have been compared with the experimental X-ray diffraction patterns, with infrared spectroscopy data, and with the results obtained from molecular dynamics simulations. The experimental infrared spectrum was interpreted with the support of calculated vibrational density of states as well as harmonic frequency calculations of selected gas phase clusters. Particular attention was addressed to the high frequency region of the cation (ω > 2000 cm{supmore » −1}), where the vibrational motions involve the NH{sub 3}+ group responsible for hydrogen bond formation, and to the frequency range 1200-1400 cm{sup −1} where the antisymmetric stretching mode (ν{sub 3}) of nitrate is found. Its multiple absorption lines in the liquid arise from the removal of the degeneracy present in the D{sub 3h} symmetry of the isolated ion. Our ab initio molecular dynamics leads to a rationalization of the frequency shifts and splittings, which are inextricably related to the structural modifications induced by a hydrogen bonding environment. The DFT calculations lead to an inhomogeneous environment.« less

Shunted Piezoelectric Vibration Damping Analysis Including Centrifugal Loading Effects

NASA Technical Reports Server (NTRS)

Min, James B.; Duffy, Kirsten P.; Provenza, Andrew J.

2011-01-01

Excessive vibration of turbomachinery blades causes high cycle fatigue problems which require damping treatments to mitigate vibration levels. One method is the use of piezoelectric materials as passive or active dampers. Based on the technical challenges and requirements learned from previous turbomachinery rotor blades research, an effort has been made to investigate the effectiveness of a shunted piezoelectric for the turbomachinery rotor blades vibration control, specifically for a condition with centrifugal rotation. While ample research has been performed on the use of a piezoelectric material with electric circuits to attempt to control the structural vibration damping, very little study has been done regarding rotational effects. The present study attempts to fill this void. Specifically, the objectives of this study are: (a) to create and analyze finite element models for harmonic forced response vibration analysis coupled with shunted piezoelectric circuits for engine blade operational conditions, (b) to validate the experimental test approaches with numerical results and vice versa, and (c) to establish a numerical modeling capability for vibration control using shunted piezoelectric circuits under rotation. Study has focused on a resonant damping control using shunted piezoelectric patches on plate specimens. Tests and analyses were performed for both non-spinning and spinning conditions. The finite element (FE) shunted piezoelectric circuit damping simulations were performed using the ANSYS Multiphysics code for the resistive and inductive circuit piezoelectric simulations of both conditions. The FE results showed a good correlation with experimental test results. Tests and analyses of shunted piezoelectric damping control, demonstrating with plate specimens, show a great potential to reduce blade vibrations under centrifugal loading.

Fault diagnosis of rolling element bearings with a spectrum searching method

NASA Astrophysics Data System (ADS)

Li, Wei; Qiu, Mingquan; Zhu, Zhencai; Jiang, Fan; Zhou, Gongbo

2017-09-01

Rolling element bearing faults in rotating systems are observed as impulses in the vibration signals, which are usually buried in noise. In order to effectively detect faults in bearings, a novel spectrum searching method is proposed in this paper. The structural information of the spectrum (SIOS) on a predefined frequency grid is constructed through a searching algorithm, such that the harmonics of the impulses generated by faults can be clearly identified and analyzed. Local peaks of the spectrum are projected onto certain components of the frequency grid, and then the SIOS can interpret the spectrum via the number and power of harmonics projected onto components of the frequency grid. Finally, bearings can be diagnosed based on the SIOS by identifying its dominant or significant components. The mathematical formulation is developed to guarantee the correct construction of the SIOS through searching. The effectiveness of the proposed method is verified with both simulated and experimental bearing signals.

Measuring full-field displacement spectral components using photographs taken with a DSLR camera via an analogue Fourier integral

NASA Astrophysics Data System (ADS)

Javh, Jaka; Slavič, Janko; Boltežar, Miha

2018-02-01

Instantaneous full-field displacement fields can be measured using cameras. In fact, using high-speed cameras full-field spectral information up to a couple of kHz can be measured. The trouble is that high-speed cameras capable of measuring high-resolution fields-of-view at high frame rates prove to be very expensive (from tens to hundreds of thousands of euro per camera). This paper introduces a measurement set-up capable of measuring high-frequency vibrations using slow cameras such as DSLR, mirrorless and others. The high-frequency displacements are measured by harmonically blinking the lights at specified frequencies. This harmonic blinking of the lights modulates the intensity changes of the filmed scene and the camera-image acquisition makes the integration over time, thereby producing full-field Fourier coefficients of the filmed structure's displacements.

Vibration-synchronized magnetic resonance imaging for the detection of myocardial elasticity changes.

PubMed

Elgeti, Thomas; Tzschätzsch, Heiko; Hirsch, Sebastian; Krefting, Dagmar; Klatt, Dieter; Niendorf, Thoralf; Braun, Jürgen; Sack, Ingolf

2012-04-01

Vibration synchronized magnetic resonance imaging of harmonically oscillating tissue interfaces is proposed for cardiac magnetic resonance elastography. The new approach exploits cardiac triggered cine imaging synchronized with extrinsic harmonic stimulation (f = 22.83 Hz) to display oscillatory tissue deformations in magnitude images. Oscillations are analyzed by intensity threshold-based image processing to track wave amplitude variations over the cardiac cycle. In agreement to literature data, results in 10 volunteers showed that endocardial wave amplitudes during systole (0.13 ± 0.07 mm) were significantly lower than during diastole (0.34 ± 0.14 mm, P < 0.001). Wave amplitudes were found to decrease 117 ± 40 ms before myocardial contraction and to increase 75 ± 31 ms before myocardial relaxation. Vibration synchronized magnetic resonance imaging improves the temporal resolution of magnetic resonance elastography as it overcomes the use of extra motion encoding gradients, is less sensitive to susceptibility artifacts, and does not suffer from dynamic range constraints frequently encountered in phase-based magnetic resonance elastography. Copyright © 2012 Wiley Periodicals, Inc.

On-the-Fly ab Initio Semiclassical Calculation of Glycine Vibrational Spectrum

PubMed Central

2017-01-01

We present an on-the-fly ab initio semiclassical study of vibrational energy levels of glycine, calculated by Fourier transform of the wavepacket correlation function. It is based on a multiple coherent states approach integrated with monodromy matrix regularization for chaotic dynamics. All four lowest-energy glycine conformers are investigated by means of single-trajectory semiclassical spectra obtained upon classical evolution of on-the-fly trajectories with harmonic zero-point energy. For the most stable conformer I, direct dynamics trajectories are also run for each vibrational mode with energy equal to the first harmonic excitation. An analysis of trajectories evolved up to 50 000 atomic time units demonstrates that, in this time span, conformers II and III can be considered as isolated species, while conformers I and IV show a pretty facile interconversion. Therefore, previous perturbative studies based on the assumption of isolated conformers are often reliable but might be not completely appropriate in the case of conformer IV and conformer I for which interconversion occurs promptly. PMID:28489368

Effect of Synthesized Propeller Vibration on Passenger Annoyance in a Turboprop Interior Noise Environment

NASA Technical Reports Server (NTRS)

Clevenson, S. A.

1982-01-01

The effect of synthesized propeller vibration on passenger annoyance to aircraft noise was investigated in passenger ride quality apparatus. Passenger reactions of annoyance to a wide range of potential turboprop interior noise environments were obtained under three simulated vibration conditions: no vibration, armrest vibration, and armrest plus cabin vibration. The noises, ranging from 71 to 95 dB(A) consisted of a turbulent boundary layer with a factorial combination of five blade passage frequencies (50 to 200 Hz), two harmonic roll offs, and three tone to noise ratios. Results indicate that passenger annoyance to noise in the presence of armrest vibration did not significantly change. However, those passengers exposed to cabin plus armrest vibration while being exposed to noise lower rating for the combined cabin vibration and noise environment compared with the rating for the noise along environment. This result is predicted by the ride quality model.

Dealing with periodical loads and harmonics in operational modal analysis using time-varying transmissibility functions

NASA Astrophysics Data System (ADS)

Weijtjens, Wout; Lataire, John; Devriendt, Christof; Guillaume, Patrick

2014-12-01

Periodical loads, such as waves and rotating machinery, form a problem for operational modal analysis (OMA). In OMA only the vibrations of a structure of interest are measured and little to nothing is known about the loads causing these vibrations. Therefore, it is often assumed that all dynamics in the measured data are linked to the system of interest. Periodical loads defy this assumption as their periodical behavior is often visible within the measured vibrations. As a consequence most OMA techniques falsely associate the dynamics of the periodical load with the system of interest. Without additional information about the load, one is not able to correctly differentiate between structural dynamics and the dynamics of the load. In several applications, e.g. turbines and helicopters, it was observed that because of periodical loads one was unable to correctly identify one or multiple modes. Transmissibility based OMA (TOMA) is a completely different approach to OMA. By using transmissibility functions to estimate the structural dynamics of the system of interest, all influence of the load-spectrum can be eliminated. TOMA therefore allows to identify the modal parameters without being influenced by the presence of periodical loads, such as harmonics. One of the difficulties of TOMA is that the analyst is required to find two independent datasets, each associated with a different loading condition of the system of interest. This poses a dilemma for TOMA; how can an analyst identify two different loading conditions when little is known about the loads on the system? This paper tackles that problem by assuming that the loading conditions vary continuously over time, e.g. the changing wind directions. From this assumption TOMA is developed into a time-varying framework. This development allows TOMA to not only cope with the continuously changing loading conditions. The time-varying framework also enables the identification of the modal parameters from a single dataset. Moreover, the time-varying TOMA approach can be implemented in such a way that the analyst no longer has to identify different loading conditions. For these combined reasons the time-varying TOMA is less dependent on the user and requires less testing time than the earlier TOMA-technique.

Diagnostic tool for structural health monitoring: effect of material nonlinearity and vibro-impact process

NASA Astrophysics Data System (ADS)

Hiwarkar, V. R.; Babitsky, V. I.; Silberschmidt, V. V.

2013-07-01

Numerous techniques are available for monitoring structural health. Most of these techniques are expensive and time-consuming. In this paper, vibration-based techniques are explored together with their use as diagnostic tools for structural health monitoring. Finite-element simulations are used to study the effect of material nonlinearity on dynamics of a cracked bar. Additionally, several experiments are performed to study the effect of vibro-impact behavior of crack on its dynamics. It was observed that a change in the natural frequency of the cracked bar due to crack-tip plasticity and vibro-impact behavior linked to interaction of crack faces, obtained from experiments, led to generation of higher harmonics; this can be used as a diagnostic tool for structural health monitoring.

Comparison of sEMG processing methods during whole-body vibration exercise.

PubMed

Lienhard, Karin; Cabasson, Aline; Meste, Olivier; Colson, Serge S

2015-12-01

The objective was to investigate the influence of surface electromyography (sEMG) processing methods on the quantification of muscle activity during whole-body vibration (WBV) exercises. sEMG activity was recorded while the participants performed squats on the platform with and without WBV. The spikes observed in the sEMG spectrum at the vibration frequency and its harmonics were deleted using state-of-the-art methods, i.e. (1) a band-stop filter, (2) a band-pass filter, and (3) spectral linear interpolation. The same filtering methods were applied on the sEMG during the no-vibration trial. The linear interpolation method showed the highest intraclass correlation coefficients (no vibration: 0.999, WBV: 0.757-0.979) with the comparison measure (unfiltered sEMG during the no-vibration trial), followed by the band-stop filter (no vibration: 0.929-0.975, WBV: 0.661-0.938). While both methods introduced a systematic bias (P < 0.001), the error increased with increasing mean values to a higher degree for the band-stop filter. After adjusting the sEMG(RMS) during WBV for the bias, the performance of the interpolation method and the band-stop filter was comparable. The band-pass filter was in poor agreement with the other methods (ICC: 0.207-0.697), unless the sEMG(RMS) was corrected for the bias (ICC ⩾ 0.931, %LOA ⩽ 32.3). In conclusion, spectral linear interpolation or a band-stop filter centered at the vibration frequency and its multiple harmonics should be applied to delete the artifacts in the sEMG signals during WBV. With the use of a band-stop filter it is recommended to correct the sEMG(RMS) for the bias as this procedure improved its performance. Copyright © 2015 Elsevier Ltd. All rights reserved.

Modeling non-harmonic behavior of materials from experimental inelastic neutron scattering and thermal expansion measurements

NASA Astrophysics Data System (ADS)

Bansal, Dipanshu; Aref, Amjad; Dargush, Gary; Delaire, Olivier

2016-09-01

Based on thermodynamic principles, we derive expressions quantifying the non-harmonic vibrational behavior of materials, which are rigorous yet easily evaluated from experimentally available data for the thermal expansion coefficient and the phonon density of states. These experimentally-derived quantities are valuable to benchmark first-principles theoretical predictions of harmonic and non-harmonic thermal behaviors using perturbation theory, ab initio molecular-dynamics, or Monte-Carlo simulations. We illustrate this analysis by computing the harmonic, dilational, and anharmonic contributions to the entropy, internal energy, and free energy of elemental aluminum and the ordered compound \\text{FeSi} over a wide range of temperature. Results agree well with previous data in the literature and provide an efficient approach to estimate anharmonic effects in materials.

Design aspects of harmonic drive gear and performance improvement of its by problems identification: A review

NASA Astrophysics Data System (ADS)

Routh, Bikash

2018-04-01

The present paper aims at review on different aspects of harmonic drive gear to identify literature gap for future research. The present article is started first making the comparative study of harmonic drive gear over conventional gear, highlighting its historical background, its application, limitation etc. and then describing working principle of each and every components of it with detail dimensioning and modelling. The present article is further extended to study the different design aspects i.e. synthesis of tooth profiles, lubrication, stress, strain, torque, load sharing, kinematics error and vibration in details etc., identifying problems and then suggesting future perspective for the performance improvement of harmonic drive gear.

In vivo time-harmonic multifrequency elastography of the human liver

NASA Astrophysics Data System (ADS)

Tzschätzsch, Heiko; Ipek-Ugay, Selcan; Guo, Jing; Streitberger, Kaspar-Josche; Gentz, Enno; Fischer, Thomas; Klaua, Robert; Schultz, Michael; Braun, Jürgen; Sack, Ingolf

2014-04-01

Elastography is capable of noninvasively detecting hepatic fibrosis by imposing mechanical stress and measuring the viscoelastic response in the liver. Magnetic resonance elastography (MRE) relies on time-harmonic vibrations, while most dynamic ultrasound elastography methods employ transient stimulation methods. This study attempts to benefit from the advantages of time-harmonic tissue stimulation, i.e. relative insensitivity to obesity and ascites and mechanical approachability of the entire liver, and the advantages of ultrasound, i.e. time efficiency, low costs, and wide availability, by introducing in vivo time-harmonic elastography (THE) of the human liver using ultrasound and a broad range of harmonic stimulation frequencies. THE employs continuous harmonic shear vibrations at 7 frequencies from 30 to 60 Hz in a single examination and determines the elasticity and the viscosity of the liver from the dispersion of the shear wave speed within the applied frequency range. The feasibility of the method is demonstrated in the livers of eight healthy volunteers and a patient with cirrhosis. Multifrequency MRE at the same drive frequencies was used as elastographic reference method. Similar values of shear modulus and shear viscosity according the Kelvin-Voigt model were obtained by MRE and THE, indicating that the new method is suitable for in vivo quantification of the shear viscoelastic properties of the liver, however, in real-time and at a fraction of the costs of MRE. In conclusion, THE may provide a useful tool for fast assessment of the viscoelastic properties of the liver at low costs and without limitations in obesity, ascites or hemochromatosis.

The influence of the mechanical behaviour of the middle ear ligaments: a finite element analysis.

PubMed

Gentil, F; Parente, M; Martins, P; Garbe, C; Jorge, R N; Ferreira, A; Tavares, João Manuel R S

2011-01-01

The interest in computer modelling of biomechanical systems, mainly by using the finite element method (FEM), has been increasing, in particular for analysis of the mechanical behaviour of the human ear. In this work, a finite element model of the middle ear was developed to study the dynamic structural response to harmonic vibrations for distinct sound pressure levels applied on the eardrum. The model includes different ligaments and muscle tendons with elastic and hyperelastic behaviour for these supportive structures. Additionally, the nonlinear behaviour of the ligaments and muscle tendons was investigated, as they are the connection between ossicles by contact formulation. Harmonic responses of the umbo and stapes footplate displacements, between 100 Hz and 10 kHz, were obtained and compared with previously published work. The stress state of ligaments (superior, lateral, and anterior of malleus and superior and posterior of incus) was analysed, with the focus on balance of the supportive structures of the middle ear, as ligaments make the link between the ossicular chain and the walls of the tympanic cavity. The results obtained in this work highlight the importance of using hyperelastic models to simulate the mechanical behaviour for the ligaments and tendons.

Crystal structure, Hirshfeld surfaces and DFT computation of NLO active (2E)-2-(ethoxycarbonyl)-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino] prop-2-enoic acid.

PubMed

Venkatesan, Perumal; Thamotharan, Subbiah; Ilangovan, Andivelu; Liang, Hongze; Sundius, Tom

2016-01-15

Nonlinear optical (NLO) activity of the compound (2E)-2-(ethoxycarbonyl)-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino] prop-2-enoic acid is investigated experimentally and theoretically using X-ray crystallography and quantum chemical calculations. The NLO activity is confirmed by both powder Second Harmonic Generation (SHG) experiment and first hyper polarizability calculation. The title compound displays 8 fold excess of SHG activity when compared with the standard compound KDP. The gas phase geometry optimization and vibrational frequencies calculations are performed using density functional theory (DFT) incorporated in B3LYP with 6-311G++(d,p) basis set. The title compound crystallizes in non-centrosymmetric space group P21. Moreover, the crystal structure is primarily stabilized through intramolecular N-H···O and O-H···O hydrogen bonds and intermolecular C-H···O and C-H···π interactions. These intermolecular interactions are analyzed and quantified using Hirshfeld surface analysis and PIXEL method. The detailed vibrational assignments are performed on the basis of the potential energy distributions (PED) of the vibrational modes. Copyright © 2015 Elsevier B.V. All rights reserved.

Anharmonic effects in IR, Raman, and Raman optical activity spectra of alanine and proline zwitterions.

PubMed

Danecek, Petr; Kapitán, Josef; Baumruk, Vladimír; Bednárová, Lucie; Kopecký, Vladimír; Bour, Petr

2007-06-14

The difference spectroscopy of the Raman optical activity (ROA) provides extended information about molecular structure. However, interpretation of the spectra is based on complex and often inaccurate simulations. Previously, the authors attempted to make the calculations more robust by including the solvent and exploring the role of molecular flexibility for alanine and proline zwitterions. In the current study, they analyze the IR, Raman, and ROA spectra of these molecules with the emphasis on the force field modeling. Vibrational harmonic frequencies obtained with 25 ab initio methods are compared to experimental band positions. The role of anharmonic terms in the potential and intensity tensors is also systematically explored using the vibrational self-consistent field, vibrational configuration interaction (VCI), and degeneracy-corrected perturbation calculations. The harmonic approach appeared satisfactory for most of the lower-wavelength (200-1800 cm(-1)) vibrations. Modern generalized gradient approximation and hybrid density functionals, such as the common B3LYP method, provided a very good statistical agreement with the experiment. Although the inclusion of the anharmonic corrections still did not lead to complete agreement between the simulations and the experiment, occasional enhancements were achieved across the entire region of wave numbers. Not only the transitional frequencies of the C-H stretching modes were significantly improved but also Raman and ROA spectral profiles including N-H and C-H lower-frequency bending modes were more realistic after application of the VCI correction. A limited Boltzmann averaging for the lowest-frequency modes that could not be included directly in the anharmonic calculus provided a realistic inhomogeneous band broadening. The anharmonic parts of the intensity tensors (second dipole and polarizability derivatives) were found less important for the entire spectral profiles than the force field anharmonicities (third and fourth energy derivatives), except for a few weak combination bands which were dominated by the anharmonic tensor contributions.

Anharmonic effects in IR, Raman, and Raman optical activity spectra of alanine and proline zwitterions

NASA Astrophysics Data System (ADS)

Daněček, Petr; Kapitán, Josef; Baumruk, Vladimír; Bednárová, Lucie; Kopecký, Vladimír; Bouř, Petr

2007-06-01

The difference spectroscopy of the Raman optical activity (ROA) provides extended information about molecular structure. However, interpretation of the spectra is based on complex and often inaccurate simulations. Previously, the authors attempted to make the calculations more robust by including the solvent and exploring the role of molecular flexibility for alanine and proline zwitterions. In the current study, they analyze the IR, Raman, and ROA spectra of these molecules with the emphasis on the force field modeling. Vibrational harmonic frequencies obtained with 25 ab initio methods are compared to experimental band positions. The role of anharmonic terms in the potential and intensity tensors is also systematically explored using the vibrational self-consistent field, vibrational configuration interaction (VCI), and degeneracy-corrected perturbation calculations. The harmonic approach appeared satisfactory for most of the lower-wavelength (200-1800cm-1) vibrations. Modern generalized gradient approximation and hybrid density functionals, such as the common B3LYP method, provided a very good statistical agreement with the experiment. Although the inclusion of the anharmonic corrections still did not lead to complete agreement between the simulations and the experiment, occasional enhancements were achieved across the entire region of wave numbers. Not only the transitional frequencies of the C-H stretching modes were significantly improved but also Raman and ROA spectral profiles including N-H and C-H lower-frequency bending modes were more realistic after application of the VCI correction. A limited Boltzmann averaging for the lowest-frequency modes that could not be included directly in the anharmonic calculus provided a realistic inhomogeneous band broadening. The anharmonic parts of the intensity tensors (second dipole and polarizability derivatives) were found less important for the entire spectral profiles than the force field anharmonicities (third and fourth energy derivatives), except for a few weak combination bands which were dominated by the anharmonic tensor contributions.

Vibrational Power Flow Analysis of Rods and Beams

NASA Technical Reports Server (NTRS)

Wohlever, James Christopher; Bernhard, R. J.

1988-01-01

A new method to model vibrational power flow and predict the resulting energy density levels in uniform rods and beams is investigated. This method models the flow of vibrational power in a manner analogous to the flow of thermal power in a heat conduction problem. The classical displacement solutions for harmonically excited, hysteretically damped rods and beams are used to derive expressions for the vibrational power flow and energy density in the rod and beam. Under certain conditions, the power flow in these two structural elements will be shown to be proportional to the energy density gradient. Using the relationship between power flow and energy density, an energy balance on differential control volumes in the rod and beam leads to a Poisson's equation which models the energy density distribution in the rod and beam. Coupling the energy density and power flow solutions for rods and beams is also discussed. It is shown that the resonant behavior of finite structures complicates the coupling of solutions, especially when the excitations are single frequency inputs. Two coupling formulations are discussed, the first based on the receptance method, and the second on the travelling wave approach used in Statistical Energy Analysis. The receptance method is the more computationally intensive but is capable of analyzing single frequency excitation cases. The traveling wave approach gives a good approximation of the frequency average of energy density and power flow in coupled systems, and thus, is an efficient technique for use with broadband frequency excitation.

Note: Real time control of a tunable vibration absorber based on magnetorheological elastomer for suppressing tonal vibrations

NASA Astrophysics Data System (ADS)

Kim, Young-Keun; Bae, Hyo-In; Koo, Jeong-Hoi; Kim, Kyung-Soo; Kim, Soohyun

2012-04-01

An adaptive tunable vibration absober based on magnetorheological elastomer (MRE) is designed as an intelligent device for auto-tuning itself to the time-varying harmonic disturbance force to reduce the unwanted vibration of the primary system in the steady state. The objectives of this note are to develop and implement a continuous control method for a MRE tunable vibration absorber (TVA) and to evaluate its performance in suppressing time-varying tonal vibrations. In the proposed control, the stiffness of MREs is continuously varied based on a nonlinear tuning function that relates the response of the system to the input magnetic field density. Through experiments, it will be shown that the proposed MRE TVA reduces in real time the transmission of a time-varying excited vibration of 48-55 Hz, which shows the potential applicability of the MRE in reducing unwanted vibration to precision devices.

A continuous-wave ultrasound system for displacement amplitude and phase measurement.

PubMed

Finneran, James J; Hastings, Mardi C

2004-06-01

A noninvasive, continuous-wave ultrasonic technique was developed to measure the displacement amplitude and phase of mechanical structures. The measurement system was based on a method developed by Rogers and Hastings ["Noninvasive vibration measurement system and method for measuring amplitude of vibration of tissue in an object being investigated," U.S. Patent No. 4,819,643 (1989)] and expanded to include phase measurement. A low-frequency sound source was used to generate harmonic vibrations in a target of interest. The target was simultaneously insonified by a low-power, continuous-wave ultrasonic source. Reflected ultrasound was phase modulated by the target motion and detected with a separate ultrasonic transducer. The target displacement amplitude was obtained directly from the received ultrasound frequency spectrum by comparing the carrier and sideband amplitudes. Phase information was obtained by demodulating the received signal using a double-balanced mixer and low-pass filter. A theoretical model for the ultrasonic receiver field is also presented. This model coupled existing models for focused piston radiators and for pulse-echo ultrasonic fields. Experimental measurements of the resulting receiver fields compared favorably with theoretical predictions.

Synthesis, FTIR, FT-Raman, UV-visible, ab initio and DFT studies on benzohydrazide.

PubMed

Arjunan, V; Rani, T; Mythili, C V; Mohan, S

2011-08-01

A systematic vibrational spectroscopic assignment and analysis of benzohydrazide (BH) has been carried out by using FTIR and FT-Raman spectral data. The vibrational analysis were aided by electronic structure calculations--ab initio (RHF) and hybrid density functional methods (B3LYP and B3PW91) performed with 6-31G(d,p) and 6-311++G(d,p) basis sets. Molecular equilibrium geometries, electronic energies, IR intensities, harmonic vibrational frequencies, depolarization ratios and Raman activities have been computed. Potential energy distribution (PED) and normal mode analysis have also been performed. The assignments proposed based on the experimental IR and Raman spectra have been reviewed and complete assignment of the observed spectra have been proposed. UV-visible spectrum of the compound was also recorded and the electronic properties, such as HOMO and LUMO energies and λ(max) were determined by time-dependent DFT (TD-DFT) method. The geometrical, thermodynamical parameters and absorption wavelengths were compared with the experimental data. The interactions of carbonyl and hydrazide groups on the benzene ring skeletal modes were investigated. Copyright © 2011 Elsevier B.V. All rights reserved.

Modeling and analysis of a flywheel microvibration isolation system for spacecrafts

NASA Astrophysics Data System (ADS)

Wei, Zhanji; Li, Dongxu; Luo, Qing; Jiang, Jianping

2015-01-01

The microvibrations generated by flywheels running at full speed onboard high precision spacecrafts will affect stability of the spacecraft bus and further degrade pointing accuracy of the payload. A passive vibration isolation platform comprised of multi-segment zig-zag beams is proposed to isolate disturbances of the flywheel. By considering the flywheel and the platform as an integral system with gyroscopic effects, an equivalent dynamic model is developed and verified through eigenvalue and frequency response analysis. The critical speeds of the system are deduced and expressed as functions of system parameters. The vibration isolation performance of the platform under synchronal and high-order harmonic disturbances caused by the flywheel is investigated. It is found that the speed range within which the passive platform is effective and the disturbance decay rate of the system are greatly influenced by the locations of the critical speeds. Structure optimization of the platform is carried out to enhance its performance. Simulation results show that a properly designed vibration isolation platform can effectively reduce disturbances emitted by the flywheel operating above the critical speeds of the system.

Prediction and measurements of vibrations from a railway track lying on a peaty ground

NASA Astrophysics Data System (ADS)

Picoux, B.; Rotinat, R.; Regoin, J. P.; Le Houédec, D.

2003-10-01

This paper introduces a two-dimensional model for the response of the ground surface due to vibrations generated by a railway traffic. A semi-analytical wave propagation model is introduced which is subjected to a set of harmonic moving loads and based on a calculation method of the dynamic stiffness matrix of the ground. In order to model a complete railway system, the effect of a simple track model is taken into account including rails, sleepers and ballast especially designed for the study of low vibration frequencies. The priority has been given to a simple formulation based on the principle of spatial Fourier transforms compatible with good numerical efficiency and yet providing quick solutions. In addition, in situ measurements for a soft soil near a railway track were carried out and will be used to validate the numerical implementation. The numerical and experimental results constitute a significant body of useful data to, on the one hand, characterize the response of the environment of tracks and, on the other hand, appreciate the importance of the speed and weight on the behaviour of the structure.

Coupled rotor-body vibrations with inplane degrees of freedom

NASA Technical Reports Server (NTRS)

Ming-Sheng, H.; Peters, D. A.

1985-01-01

In an effort to understand the vibration mechanisms of helicopters, the following basic studies are considered. A coupled rotor-fuselage vibration analysis including inplane degrees of freedom of both rotor and airframe is performed by matching of rotor and fuselage impedances at the hub. A rigid blade model including hub motion is used to set up the rotor flaplag equations. For the airframe, 9 degrees of freedom and hub offsets are used. The equations are solved by harmonic balance. For a 4-bladed rotor, the coupled responses and hub loads are calculated for various parameters in forward flight. The results show that the addition of inplane degrees of freedom does not significantly affect the vertical vibrations for the cases considered, and that inplane vibrations have similar resonance trends as do flapping vibrations.

Sub-nano tesla magnetic imaging based on room-temperature magnetic flux sensors with vibrating sample magnetometry

NASA Astrophysics Data System (ADS)

Adachi, Yoshiaki; Oyama, Daisuke

2017-05-01

We developed a two-dimensional imaging method for weak magnetic charge distribution using a commercially available magnetic impedance sensor whose magnetic field resolution is 10 pT/Hz1/2 at 10 Hz. When we applied the vibrating sample magnetometry, giving a minute mechanical vibration to the sample and detecting magnetic signals modulated by the vibration frequency, the effects of 1/f noise and the environmental low-frequency band noise were suppressed, and a weak magnetic charge distribution was obtained without magnetic shielding. Furthermore, improvement in the spatial resolution was also expected when the signals were demodulated at the second harmonic frequency of the vibration. In this paper, a preliminary magnetic charge imaging using the vibrating sample magnetometry and its results are demonstrated.

State-to-state models of vibrational relaxation in Direct Simulation Monte Carlo (DSMC)

NASA Astrophysics Data System (ADS)

Oblapenko, G. P.; Kashkovsky, A. V.; Bondar, Ye A.

2017-02-01

In the present work, the application of state-to-state models of vibrational energy exchanges to the Direct Simulation Monte Carlo (DSMC) is considered. A state-to-state model for VT transitions of vibrational energy in nitrogen and oxygen, based on the application of the inverse Laplace transform to results of quasiclassical trajectory calculations (QCT) of vibrational energy transitions, along with the Forced Harmonic Oscillator (FHO) state-to-state model is implemented in DSMC code and applied to flows around blunt bodies. Comparisons are made with the widely used Larsen-Borgnakke model and the in uence of multi-quantum VT transitions is assessed.

Software Defined Doppler Radar as a Contactless Multipurpose Microwave Sensor for Vibrations Monitoring.

PubMed

Raffo, Antonio; Costanzo, Sandra; Di Massa, Giuseppe

2017-01-08

A vibration sensor based on the use of a Software-Defined Radio (SDR) platform is adopted in this work to provide a contactless and multipurpose solution for low-cost real-time vibrations monitoring. In order to test the vibration detection ability of the proposed non-contact method, a 1 GHz Doppler radar sensor is simulated and successfully assessed on targets at various distances, with various oscillation frequencies and amplitudes. Furthermore, an SDR Doppler platform is practically realized, and preliminary experimental validations on a device able to produce a harmonic motion are illustrated to prove the effectiveness of the proposed approach.

Unsteady hydrodynamics of blade forces and acoustic responses of a model scaled submarine excited by propeller's thrust and side-forces

NASA Astrophysics Data System (ADS)

Wei, Yingsan; Wang, Yongsheng

2013-04-01

This study presents the unsteady hydrodynamics of the excitations from a 5-bladed propeller at two rotating speeds running in the wake of a small-scaled submarine and the behavior of the submarine's structure and acoustic responses under the propeller excitations. Firstly, the propeller flow and submarine flows are independently validated. The propulsion of the hull-propeller is simulated using computational fluid dynamics (CFD), so as to obtain the transient responses of the propeller excitations. Finally, the structure and acoustic responses of the submarine under propeller excitations are predicted using a finite element/boundary element model in the frequency domain. Results show that (1) the propeller excitations are tonal at the propeller harmonics, and the propeller transversal force is bigger than vertical force. (2) The structure and acoustic responses of the submarine hull is tonal mainly at the propeller harmonics and the resonant mode frequencies of the hull, and the breathing mode in axial direction as well as the bending modes in vertical and transversal directions of the hull can generate strong structure vibration and underwater noise. (3) The maximum sound pressure of the field points increases with the increasing propeller rotating speed at structure resonances and propeller harmonics, and the rudders resonant mode also contributes a lot to the sound radiation. Lastly, the critical rotating speeds of the submarine propeller are determined, which should be carefully taken into consideration when match the propeller with prime mover in the propulsion system. This work shows the importance of the propeller's tonal excitation and the breathing mode plus the bending modes in evaluating submarine's noise radiation.

On the effect of acoustic coupling on random and harmonic plate vibrations

NASA Technical Reports Server (NTRS)

Frendi, A.; Robinson, J. H.

1993-01-01

The effect of acoustic coupling on random and harmonic plate vibrations is studied using two numerical models. In the coupled model, the plate response is obtained by integration of the nonlinear plate equation coupled with the nonlinear Euler equations for the surrounding acoustic fluid. In the uncoupled model, the nonlinear plate equation with an equivalent linear viscous damping term is integrated to obtain the response of the plate subject to the same excitation field. For a low-level, narrow-band excitation, the two models predict the same plate response spectra. As the excitation level is increased, the response power spectrum predicted by the uncoupled model becomes broader and more shifted towards the high frequencies than that obtained by the coupled model. In addition, the difference in response between the coupled and uncoupled models at high frequencies becomes larger. When a high intensity harmonic excitation is used, causing a nonlinear plate response, both models predict the same frequency content of the response. However, the level of the harmonics and subharmonics are higher for the uncoupled model. Comparisons to earlier experimental and numerical results show that acoustic coupling has a significant effect on the plate response at high excitation levels. Its absence in previous models may explain the discrepancy between predicted and measured responses.

Experimental and theoretical studies on the structure and spectroscopic properties of (E)-1-(2-aminophenyl)-3-(pyridine-4-yl) prop-2-en-1-one

NASA Astrophysics Data System (ADS)

Cruz Ortiz, Andrés Felipe; Sánchez López, Alberto; García Ríos, Alejandro; Cuenú Cabezas, Fernando; Rozo Correa, Ciro Eduardo

2015-10-01

(E)-1-(2-aminophenyl)-3-(pyridine-4-yl)prop-2-en-1-one (or simply 2-aminochalcone) was synthetized and characterized by elemental analysis, FT-IR, NMR, MS and XRD. Molecular geometry optimization, vibrational harmonic frequencies, 1H and 13C NMR chemical shifts were calculated by ab initio (HF and MP2) and density functional theory (DFT) methods, with B3LYP and B3PW91 functionals, using GAUSSIAN 09 program package without any constraint on the geometry. With VEDA software vibrational frequencies were assigned in terms of the potential energy distribution. A detailed interpretation of the FT-IR, NMR and XRD, experimental and calculated, is reported. The HOMO and LUMO energy gap that reflects the chemical activity of the molecule were also studied by DFT and above basis set. All theoretical results correspond to a great extent to experimental ones.

Development of an MR seat suspension with self-powered generation capability

NASA Astrophysics Data System (ADS)

Sun, S. S.; Ning, D. H.; Yang, J.; Du, H.; Zhang, S. W.; Li, W. H.; Nakano, M.

2017-08-01

This paper proposes a self-powered magnetorheological (MR) seat suspension on the basis of a rotary MR damper and an electromagnetic induction device. By applying the self-powering component to the MR seat suspension, the operation cost of the semi-active seat is much cheaper because no external energy is required to control the MR damper. In this paper, the structure, design and analysis of the seat suspension were presented following the introduction section. The property tests of the self-powered seat suspension were conducted using an MTS machine. A robust control algorithm was developed to control the self-powered MR seat suspension and the vibration attenuation performance of the seat suspension was tested under two different vibration excitations, i.e. harmonic excitation and random excitation. The testing result verifies that the self-powered MR seat suspension under proper control can improve the ride comfort for passengers and drivers.

Synthesis, characterization and theoretical studies of 5-(benzylthio)-1-cylopentyl-1H-tetrazole

NASA Astrophysics Data System (ADS)

Saglam, S.; Disli, A.; Erdogdu, Y.; Marchewka, M. K.; Kanagathara, N.; Bay, B.; Güllüoğlu, M. T.

2015-01-01

In this study, 5-(benzylthio)-1-cylopentyl-1H-tetrazole (5B1C1HT) have been synthesized. Boiling points of the obtained compound have been determined and it has been characterized by FT-IR, 1H NMR, 13C-APT and LC-MS spectroscopy techniques. The FT-IR, 1H NMR and 13C-APT spectral measurements of the 5B1C1HT compound and complete assignment of the vibrational bands observed in spectra has been discussed. The spectra were interpreted with the aid of normal coordinate analysis following full structure optimization and force field calculations based on Density Functional Theory (DFT) at 6-311++G**, cc-pVDZ and cc-pVTZ basis sets. The optimized geometry with 6-311++G** basis sets were used to determine the total energy distribution, harmonic vibrational frequencies, IR intensities.

Synthesis, characterization and theoretical studies of 5-(benzylthio)-1-cylopentyl-1H-tetrazole.

PubMed

Saglam, S; Disli, A; Erdogdu, Y; Marchewka, M K; Kanagathara, N; Bay, B; Güllüoğlu, M T

2015-01-25

In this study, 5-(benzylthio)-1-cylopentyl-1H-tetrazole (5B1C1HT) have been synthesized. Boiling points of the obtained compound have been determined and it has been characterized by FT-IR, (1)H NMR, (13)C-APT and LC-MS spectroscopy techniques. The FT-IR, (1)H NMR and (13)C-APT spectral measurements of the 5B1C1HT compound and complete assignment of the vibrational bands observed in spectra has been discussed. The spectra were interpreted with the aid of normal coordinate analysis following full structure optimization and force field calculations based on Density Functional Theory (DFT) at 6-311++G(**), cc-pVDZ and cc-pVTZ basis sets. The optimized geometry with 6-311++G(**) basis sets were used to determine the total energy distribution, harmonic vibrational frequencies, IR intensities. Copyright © 2014 Elsevier B.V. All rights reserved.

Passive interior noise reduction analysis of King Air 350 turboprop aircraft using boundary element method/finite element method (BEM/FEM)

NASA Astrophysics Data System (ADS)

Dandaroy, Indranil; Vondracek, Joseph; Hund, Ron; Hartley, Dayton

2005-09-01

The objective of this study was to develop a vibro-acoustic computational model of the Raytheon King Air 350 turboprop aircraft with an intent to reduce propfan noise in the cabin. To develop the baseline analysis, an acoustic cavity model of the aircraft interior and a structural dynamics model of the aircraft fuselage were created. The acoustic model was an indirect boundary element method representation using SYSNOISE, while the structural model was a finite-element method normal modes representation in NASTRAN and subsequently imported to SYSNOISE. In the acoustic model, the fan excitation sources were represented employing the Ffowcs Williams-Hawkings equation. The acoustic and the structural models were fully coupled in SYSNOISE and solved to yield the baseline response of acoustic pressure in the aircraft interior and vibration on the aircraft structure due to fan noise. Various vibration absorbers, tuned to fundamental blade passage tone (100 Hz) and its first harmonic (200 Hz), were applied to the structural model to study their effect on cabin noise reduction. Parametric studies were performed to optimize the number and location of these passive devices. Effects of synchrophasing and absorptive noise treatments applied to the aircraft interior were also investigated for noise reduction.

Vibrational spectroscopic study of fluticasone propionate

NASA Astrophysics Data System (ADS)

Ali, H. R. H.; Edwards, H. G. M.; Kendrick, J.; Scowen, I. J.

2009-03-01

Fluticasone propionate is a synthetic glucocorticoid with potent anti-inflammatory activity that has been used effectively in the treatment of chronic asthma. The present work reports a vibrational spectroscopic study of fluticasone propionate and gives proposed molecular assignments on the basis of ab initio calculations using BLYP density functional theory with a 6-31G* basis set and vibrational frequencies predicted within the quasi-harmonic approximation. Several spectral features and band intensities are explained. This study generated a library of information that can be employed to aid the process monitoring of fluticasone propionate.

Melde's Experiment on a Vibrating Liquid Foam Microchannel

NASA Astrophysics Data System (ADS)

Cohen, Alexandre; Fraysse, Nathalie; Raufaste, Christophe

2017-12-01

We subject a single Plateau border channel to a transverse harmonic excitation, in an experiment reminiscent of the historical one by Melde on vibrating strings, to study foam stability and wave properties. At low driving amplitudes, the liquid string exhibits regular oscillations. At large ones, a nonlinear regime appears and the acoustic radiation splits the channel into two zones of different cross section area, vibration amplitude, and phase difference with the neighboring soap films. The channel experiences an inertial dilatancy that is accounted for by a new Bernoulli-like relation.

Melde's Experiment on a Vibrating Liquid Foam Microchannel.

PubMed

Cohen, Alexandre; Fraysse, Nathalie; Raufaste, Christophe

2017-12-08

We subject a single Plateau border channel to a transverse harmonic excitation, in an experiment reminiscent of the historical one by Melde on vibrating strings, to study foam stability and wave properties. At low driving amplitudes, the liquid string exhibits regular oscillations. At large ones, a nonlinear regime appears and the acoustic radiation splits the channel into two zones of different cross section area, vibration amplitude, and phase difference with the neighboring soap films. The channel experiences an inertial dilatancy that is accounted for by a new Bernoulli-like relation.

Computational and experimental studies of microvascular void features for passive-adaptation of structural panel dynamic properties

NASA Astrophysics Data System (ADS)

Sears, Nicholas C.; Harne, Ryan L.

2018-01-01

The performance, integrity, and safety of built-up structural systems are critical to their effective employment in diverse engineering applications. In conflict with these goals, harmonic or random excitations of structural panels may promote large amplitude oscillations that are particularly harmful when excitation energies are concentrated around natural frequencies. This contributes to fatigue concerns, performance degradation, and failure. While studies have considered active or passive damping treatments that adapt material characteristics and configurations for structural control, it remains to be understood how vibration properties of structural panels may be tailored via internal material transitions. Motivated to fill this knowledge gap, this research explores an idea of adapting the static and dynamic material distribution of panels through embedded microvascular channels and strategically placed voids that permit the internal movement of fluids within the panels for structural dynamic control. Finite element model and experimental investigations probe how redistributing material in the form of microscale voids influences the global vibration modes and natural frequencies of structural panels. Through parameter studies, the relationships among void shape, number, size, and location are quantified towards their contribution to the changing structural dynamics. For the panel composition and boundary conditions considered in this report, the findings reveal that transferring material between strategically placed voids may result in eigenfrequency changes as great as 10.0, 5.0, and 7.4% for the first, second, and third modes, respectively.

A case study of the fluid structure interaction of a Francis turbine

NASA Astrophysics Data System (ADS)

Müller, C.; Staubli, T.; Baumann, R.; Casartelli, E.

2014-03-01

The Francis turbine runners of the Grimsel 2 pump storage power plant showed repeatedly cracks during the last decade. It is assumed that these cracks were caused by flow induced forces acting on blades and eventual resonant runner vibrations lead to high stresses in the blade root areas. The eigenfrequencies of the runner were simulated in water using acoustic elements and compared to experimental data. Unsteady blades pressure distribution determined by a transient CFD simulation of the turbine were coupled to a FEM simulation. The FEM simulation enabled analyzing the stresses in the runner and the eigenmodes of the runner vibrations. For a part-load operating point, transient CFD simulations of the entire turbine, including the spiral case, the runner and the draft tube were carried out. The most significant loads on the turbine runner resulted from the centrifugal forces and the fluid forces. Such forces effect temporally invariant runner blades loads, in contrast rotor stator interaction or draft tube instabilities induce pressure fluctuations which cause the temporally variable forces. The blades pressure distribution resulting from the flow simulation was coupled by unidirectional-harmonic FEM simulation. The dominant transient blade pressure distribution of the CFD simulation were Fourier transformed, and the static and harmonic portion assigned to the blade surfaces in the FEM model. The evaluation of the FEM simulation showed that the simulated part load operating point do not cause critical stress peaks in the crack zones. The pressure amplitudes and frequencies are very small and interact only locally with the runner blades. As the frequencies are far below the modal frequencies of the turbine runner, resonant vibrations obviously are not excited.

Modeling non-harmonic behavior of materials from experimental inelastic neutron scattering and thermal expansion measurements

DOE PAGES

Bansal, Dipanshu; Aref, Amjad; Dargush, Gary; ...

2016-07-20

Based on thermodynamic principles, we derive expressions quantifying the non-harmonic vibrational behavior of materials, which are rigorous yet easily evaluated from experimentally available data for the thermal expansion coefficient and the phonon density of states. These experimentally-derived quantities are valuable to benchmark first-principles theoretical predictions of harmonic and non-harmonic thermal behaviors using perturbation theory, ab initio molecular-dynamics, or Monte-Carlo simulations. In this study, we illustrate this analysis by computing the harmonic, dilational, and anharmonic contributions to the entropy, internal energy, and free energy of elemental aluminum and the ordered compound FeSi over a wide range of temperature. Our results agreemore » well with previous data in the literature and provide an efficient approach to estimate anharmonic effects in materials.« less

Modeling non-harmonic behavior of materials from experimental inelastic neutron scattering and thermal expansion measurements

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

Bansal, Dipanshu; Aref, Amjad; Dargush, Gary

Based on thermodynamic principles, we derive expressions quantifying the non-harmonic vibrational behavior of materials, which are rigorous yet easily evaluated from experimentally available data for the thermal expansion coefficient and the phonon density of states. These experimentally-derived quantities are valuable to benchmark first-principles theoretical predictions of harmonic and non-harmonic thermal behaviors using perturbation theory, ab initio molecular-dynamics, or Monte-Carlo simulations. In this study, we illustrate this analysis by computing the harmonic, dilational, and anharmonic contributions to the entropy, internal energy, and free energy of elemental aluminum and the ordered compound FeSi over a wide range of temperature. Our results agreemore » well with previous data in the literature and provide an efficient approach to estimate anharmonic effects in materials.« less

A High-Order, Time Invariant, Linearized Model for Application to HHCIAFCS Interaction Studies

NASA Technical Reports Server (NTRS)

Cheng, Rendy P.; Tischler, Mark B.; Celi, Roberto

2003-01-01

This paper describes a methodology for the extraction of a linear time invariant model from a nonlinear helicopter model, and followed by an examination of the interactions of the Higher Harmonic Control (HHC) and the Automatic Flight Control System (AFCS). This new method includes an embedded harmonic analyzer inside a linear time invariant model, which allows the periodicity of the helicopter response to be captured. The: coupled high-order model provides the needed level of dynamic fidelity to permit an analysis and optimization of the AFCS and HHC loops. Results of this study indicate that the closed-loop HHC system has little influence on the AFCS or on the vehicle handling qualities, which indicates that the AFCS does not need modification to work with the HHC system. The results also show that the vibration response to maneuvers must be considered during the HHC design process, which leads to much higher required HHC loop crossover frequencies. This research also demonstrates that the transient vibration response during maneuvers can be reduced by optimizing the closed-loop higher harmonic control laws using conventional control system analyses.

Relative importance of first and second derivatives of nuclear magnetic resonance chemical shifts and spin-spin coupling constants for vibrational averaging.

PubMed

Dracínský, Martin; Kaminský, Jakub; Bour, Petr

2009-03-07

Relative importance of anharmonic corrections to molecular vibrational energies, nuclear magnetic resonance (NMR) chemical shifts, and J-coupling constants was assessed for a model set of methane derivatives, differently charged alanine forms, and sugar models. Molecular quartic force fields and NMR parameter derivatives were obtained quantum mechanically by a numerical differentiation. In most cases the harmonic vibrational function combined with the property second derivatives provided the largest correction of the equilibrium values, while anharmonic corrections (third and fourth energy derivatives) were found less important. The most computationally expensive off-diagonal quartic energy derivatives involving four different coordinates provided a negligible contribution. The vibrational corrections of NMR shifts were small and yielded a convincing improvement only for very accurate wave function calculations. For the indirect spin-spin coupling constants the averaging significantly improved already the equilibrium values obtained at the density functional theory level. Both first and complete second shielding derivatives were found important for the shift corrections, while for the J-coupling constants the vibrational parts were dominated by the diagonal second derivatives. The vibrational corrections were also applied to some isotopic effects, where the corrected values reasonably well reproduced the experiment, but only if a full second-order expansion of the NMR parameters was included. Contributions of individual vibrational modes for the averaging are discussed. Similar behavior was found for the methane derivatives, and for the larger and polar molecules. The vibrational averaging thus facilitates interpretation of previous experimental results and suggests that it can make future molecular structural studies more reliable. Because of the lengthy numerical differentiation required to compute the NMR parameter derivatives their analytical implementation in future quantum chemistry packages is desirable.

A study of the structure of the ν1(HF) absorption band of the СH3СN…HF complex

NASA Astrophysics Data System (ADS)

Gromova, E. I.; Glazachev, E. V.; Bulychev, V. P.; Koshevarnikov, A. M.; Tokhadze, K. G.

2015-09-01

The ν1(HF) absorption band shape of the CH3CN…HF complex is studied in the gas phase at a temperature of 293 K. The spectra of gas mixtures CH3CN/HF are recorded in the region of 4000-3400 cm-1 at a resolution from 0.1 to 0.005 cm-1 with a Bruker IFS-120 HR vacuum Fourier spectrometer in a cell 10 cm in length with wedge-shaped sapphire windows. The procedure used to separate the residual water absorption allows more than ten fine-structure bands to be recorded on the low-frequency wing of the ν1(HF) band. It is shown that the fine structure of the band is formed primarily due to hot transitions from excited states of the low-frequency ν7 librational vibration. Geometrical parameters of the equilibrium nuclear configuration, the binding energy, and the dipole moment of the complex are determined from a sufficiently accurate quantum-chemical calculation. The frequencies and intensities for a number of spectral transitions of this complex are obtained in the harmonic approximation and from variational solutions of anharmonic vibrational problems.

Structural, antimicrobial and computational characterization of 1-benzoyl-3-(5-chloro-2-hydroxyphenyl)thiourea.

PubMed

Atiş, Murat; Karipcin, Fatma; Sarıboğa, Bahtiyar; Taş, Murat; Çelik, Hasan

2012-12-01

A new thiourea derivative, 1-benzoyl-3-(5-chloro-2-hydroxyphenyl)thiourea (bcht) has been synthesized from the reaction of 2-amino-4-chlorophenol with benzoyl isothiocyanate. The title compound has been characterized by elemental analyses, FT-IR, (13)C, (1)H NMR spectroscopy and the single crystal X-ray diffraction analysis. The structure of bcht derived from X-ray diffraction of a single crystal has been presented. The structural and spectroscopic data of the molecule in the ground state were calculated by using density functional method using 6-311++G(d,p) basis set. The complete assignments of all vibrational modes were performed on the basis of the total energy distributions (TED). Isotropic chemical shifts ((13)C NMR and (1)H NMR) were calculated using the gauge-invariant atomic orbital (GIAO) method. Theoretical calculations of bond parameters, harmonic vibration frequencies and nuclear magnetic resonance are in good agreement with experimental results. The UV absorption spectra of the compound that dissolved in ACN and MeOH were recorded. Bcht was also screened for antimicrobial activity against pathogenic bacteria and fungi. Copyright © 2012 Elsevier B.V. All rights reserved.

Theoretical prediction of nuclear magnetic shieldings and indirect spin-spin coupling constants in 1,1-, cis-, and trans-1,2-difluoroethylenes

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

Nozirov, Farhod, E-mail: teobaldk@gmail.com, E-mail: farhod.nozirov@gmail.com; Stachów, Michał, E-mail: michal.stachow@gmail.com; Kupka, Teobald, E-mail: teobaldk@gmail.com, E-mail: farhod.nozirov@gmail.com

2014-04-14

A theoretical prediction of nuclear magnetic shieldings and indirect spin-spin coupling constants in 1,1-, cis- and trans-1,2-difluoroethylenes is reported. The results obtained using density functional theory (DFT) combined with large basis sets and gauge-independent atomic orbital calculations were critically compared with experiment and conventional, higher level correlated electronic structure methods. Accurate structural, vibrational, and NMR parameters of difluoroethylenes were obtained using several density functionals combined with dedicated basis sets. B3LYP/6-311++G(3df,2pd) optimized structures of difluoroethylenes closely reproduced experimental geometries and earlier reported benchmark coupled cluster results, while BLYP/6-311++G(3df,2pd) produced accurate harmonic vibrational frequencies. The most accurate vibrations were obtained using B3LYP/6-311++G(3df,2pd)more » with correction for anharmonicity. Becke half and half (BHandH) density functional predicted more accurate {sup 19}F isotropic shieldings and van Voorhis and Scuseria's τ-dependent gradient-corrected correlation functional yielded better carbon shieldings than B3LYP. A surprisingly good performance of Hartree-Fock (HF) method in predicting nuclear shieldings in these molecules was observed. Inclusion of zero-point vibrational correction markedly improved agreement with experiment for nuclear shieldings calculated by HF, MP2, CCSD, and CCSD(T) methods but worsened the DFT results. The threefold improvement in accuracy when predicting {sup 2}J(FF) in 1,1-difluoroethylene for BHandH density functional compared to B3LYP was observed (the deviations from experiment were −46 vs. −115 Hz)« less

Tabulation of data from the tip aerodynamics and acoustics test

NASA Technical Reports Server (NTRS)

Cross, Jeffrey L.; Tu, Wilson

1990-01-01

In a continuing effort to understand helicopter rotor tip aerodynamics and acoustics, researchers at Ames Research Center conducted a flight test. The test was performed using the NASA White Cobra and a set of highly instrumented blades. Tabular and graphic summaries of two data subsets from the Tip Aerodynamics and Acoustics Test are given. The data presented are for airloads, blade structural loads, blade vibrations, with summary tables of the aircraft states for each test point. The tabular data consist of the first 15 harmonics only, whereas the plots contain the entire measured frequency content.

Developmant of a Reparametrized Semi-Empirical Force Field to Compute the Rovibrational Structure of Large PAHs

NASA Astrophysics Data System (ADS)

Fortenberry, Ryan

The Spitzer Space Telescope observation of spectra most likely attributable to diverse and abundant populations of polycyclic aromatic hydrocarbons (PAHs) in space has led to tremendous interest in these molecules as tracers of the physical conditions in different astrophysical regions. A major challenge in using PAHs as molecular tracers is the complexity of the spectral features in the 3-20 μm region. The large number and vibrational similarity of the putative PAHs responsible for these spectra necessitate determination for the most accurate basis spectra possible for comparison. It is essential that these spectra be established in order for the regions explored with the newest generation of observatories such as SOFIA and JWST to be understood. Current strategies to develop these spectra for individual PAHs involve either matrixisolation IR measurements or quantum chemical calculations of harmonic vibrational frequencies. These strategies have been employed to develop the successful PAH IR spectral database as a repository of basis functions used to fit astronomically observed spectra, but they are limited in important ways. Both techniques provide an adequate description of the molecules in their electronic, vibrational, and rotational ground state, but these conditions do not represent energetically hot regions for PAHs near strong radiation fields of stars and are not direct representations of the gas phase. Some non-negligible matrix effects are known in condensed-phase studies, and the inclusion of anharmonicity in quantum chemical calculations is essential to generate physically-relevant results especially for hot bands. While scaling factors in either case can be useful, they are agnostic to the system studied and are not robustly predictive. One strategy that has emerged to calculate the molecular vibrational structure uses vibrational perturbation theory along with a quartic force field (QFF) to account for higher-order derivatives of the potential energy surface. QFFs can regularly predict the fundamental vibrational frequencies to within 5 cm-1 of experimentally measured values. This level of accuracy represents a reduction in discrepancies by an order of magnitude compared with harmonic frequencies calculated with density functional theory (DFT). The major limitation of the QFF strategy is that the level of electronic-structure theory required to develop a predictive force field is prohibitively time consuming for molecular systems larger than 5 atoms. Recent advances in QFF techniques utilizing informed DFT approaches have pushed the size of the systems studied up to 24 heavy atoms, but relevant PAHs can have up to hundreds of atoms. We have developed alternative electronic-structure methods that maintain the accuracy of the coupled-cluster calculations extrapolated to the complete basis set limit with relativistic and core correlation corrections applied: the CcCR QFF. These alternative methods are based on simplifications of Hartree—Fock theory in which the computationally intensive two-electron integrals are approximated using empirical parameters. These methods reduce computational time to orders of magnitude less than the CcCR calculations. We have derived a set of optimized empirical parameters to minimize the difference molecular ions of astrochemical significance. We have shown that it is possible to derive a set of empirical parameters that will produce RMS energy differences of less than 2 cm- 1 for our test systems. We are proposing to adopt this reparameterization strategy and some of the lessons learned from the informed DFT studies to create a semi-empirical method whose tremendous speed will allow us to study the rovibrational structure of large PAHs with up to 100s of carbon atoms.

On the magnetic circular dichroism of benzene. A density-functional study

NASA Astrophysics Data System (ADS)

Kaminský, Jakub; Kříž, Jan; Bouř, Petr

2017-04-01

Spectroscopy of magnetic circular dichroism (MCD) provides enhanced information on molecular structure and a more reliable assignment of spectral bands than absorption alone. Theoretical modeling can significantly enhance the information obtained from experimental spectra. In the present study, the time dependent density functional theory is employed to model the lowest-energy benzene transitions, in particular to investigate the role of the Rydberg states and vibrational interference in spectral intensities. The effect of solvent is explored on model benzene-methane clusters. For the lowest-energy excitation, the vibrational sub-structure of absorption and MCD spectra is modeled within the harmonic approximation, providing a very good agreement with the experiment. The simulations demonstrate that the Rydberg states have a much stronger effect on the MCD intensities than on the absorption, and a very diffuse basis set must be used to obtain reliable results. The modeling also indicates that the Rydberg-like states and associated transitions may persist in solutions. Continuum-like solvent models are thus not suitable for their modeling; solvent-solute clusters appear to be more appropriate, providing they are large enough.

Revealing the structural nature of the Cd isotopes

NASA Astrophysics Data System (ADS)

Garrett, P. E.; Diaz Varela, A.; Green, K. L.; Jamieson, D. S.; Jigmeddorj, B.; Wood, J. L.; Yates, S. W.

2015-10-01

The even-even Cd isotopes have provided fertile ground for the investigation of collectivity in nuclei. Soon after the development of the Bohr model, the stable Cd isotopes were identified as nearly harmonic vibrators based on their excitation energy patterns. The measurements of enhanced B (E 2) values appeared to support this interpretation. Shape co-existing rotational-like intruder bands were discovered, and mixing between the configurations was invoked to explain the deviation of the decay pattern of multiphonon vibrational states. Very recently, a detailed analysis of the low-lying levels of 110Cd combining results of the (n ,n' γ) reaction and high-statistics β decay, provided strong evidence that the mixing between configurations is weak, except for the ground-state band and ``Kπ =0+ '' intruder band. The analysis of the levels in 110Cd has now been extended to 3 MeV, and combined with data for 112Cd and previous Coulomb excitation data for 114Cd, enables a detailed map of the E 2 collectivity in these nuclei, demanding a complete re-interpretation of the structure of the stable Cd isotopes.

What can vortices tell us about vocal fold vibration and voice production.

PubMed

Khosla, Sid; Murugappan, Shanmugam; Gutmark, Ephraim

2008-06-01

Much clinical research on laryngeal airflow has assumed that airflow is unidirectional. This review will summarize what additional knowledge can be obtained about vocal fold vibration and voice production by studying rotational motion, or vortices, in laryngeal airflow. Recent work suggests two types of vortices that may strongly contribute to voice quality. The first kind forms just above the vocal folds during glottal closing, and is formed by flow separation in the glottis; these flow separation vortices significantly contribute to rapid closing of the glottis, and hence, to producing loudness and high frequency harmonics in the acoustic spectrum. The second is a group of highly three-dimensional and coherent supraglottal vortices, which can produce sound by interaction with structures in the vocal tract. Present work is also described that suggests that certain laryngeal pathologies, such as asymmetric vocal fold tension, will significantly modify both types of vortices, with adverse impact on sound production: decreased rate of glottal closure, increased broadband noise, and a decreased signal to noise ratio. Recent research supports the hypothesis that glottal airflow contains certain vortical structures that significantly contribute to voice quality.

Response of a shell structure subject to distributed harmonic excitation

NASA Astrophysics Data System (ADS)

Cao, Rui; Bolton, J. Stuart

2016-09-01

Previously, a coupled, two-dimensional structural-acoustic ring model was constructed to simulate the dynamic and acoustical behavior of pneumatic tires. Analytical forced solutions were obtained and were experimentally verified through laser velocimeter measurement made using automobile tires. However, the two-dimensional ring model is incapable of representing higher order, in-plane modal motion in either the circumferential or axial directions. Therefore, in this paper, a three-dimensional pressurized circular shell model is proposed to study the in-plane shearing motion and the effect of different forcing conditions. Closed form analytical solutions were obtained for both free and forced vibrations of the shell under simply supported boundary conditions. Dispersion relations were calculated and different wave types were identified by their different speeds. Shell surface mobility results under various input distributions were also studied and compared. Spatial Fourier series decompositions were also performed on the spatial mobility results to give the forced dispersion relations, which illustrate clearly the influence of input force spatial distribution. Such a model has practical application in identifying the sources of noise and vibration problems in automotive tires.

Coupling between plate vibration and acoustic radiation

NASA Technical Reports Server (NTRS)

Frendi, Abdelkader; Maestrello, Lucio; Bayliss, Alvin

1992-01-01

A detailed numerical investigation of the coupling between the vibration of a flexible plate and the acoustic radiation is performed. The nonlinear Euler equations are used to describe the acoustic fluid while the nonlinear plate equation is used to describe the plate vibration. Linear, nonlinear, and quasi-periodic or chaotic vibrations and the resultant acoustic radiation are analyzed. We find that for the linear plate response, acoustic coupling is negligible. However, for the nonlinear and chaotic responses, acoustic coupling has a significant effect on the vibration level as the loading increases. The radiated pressure from a plate undergoing nonlinear or chaotic vibrations is found to propagate nonlinearly into the far-field. However, the nonlinearity due to wave propagation is much weaker than that due to the plate vibrations. As the acoustic wave propagates into the far-field, the relative difference in level between the fundamental and its harmonics and subharmonics decreases with distance.

Hybrid Organic–Inorganic Perovskites on the Move

PubMed Central

2016-01-01

Conspectus Hybrid organic–inorganic perovskites (HOIPs) are crystals with the structural formula ABX3, where A, B, and X are organic and inorganic ions, respectively. While known for several decades, HOIPs have only in recent years emerged as extremely promising semiconducting materials for solar energy applications. In particular, power-conversion efficiencies of HOIP-based solar cells have improved at a record speed and, after only little more than 6 years of photovoltaics research, surpassed the 20% threshold, which is an outstanding result for a solution-processable material. It is thus of fundamental importance to reveal physical and chemical phenomena that contribute to, or limit, these impressive photovoltaic efficiencies. To understand charge-transport and light-absorption properties of semiconducting materials, one often invokes a lattice of ions displaced from their static positions only by harmonic vibrations. However, a preponderance of recent studies suggests that this picture is not sufficient for HOIPs, where a variety of structurally dynamic effects, beyond small harmonic vibrations, arises already at room temperature. In this Account, we focus on these effects. First, we review structure and bonding in HOIPs and relate them to the promising charge-transport and absorption properties of these materials, in terms of favorable electronic properties. We point out that HOIPs are much “softer” mechanically, compared to other efficient solar-cell materials, and that this can result in large ionic displacements at room temperature. We therefore focus next on dynamic structural effects in HOIPs, going beyond a static band-structure picture. Specifically, we discuss pertinent experimental and theoretical findings as to phase-transition behavior and molecular/octahedral rearrangements. We then discuss atomic diffusion phenomena in HOIPs, with an emphasis on the migration of intrinsic and extrinsic ionic species. From this combined perspective, HOIPs appear as highly dynamic materials, in which structural fluctuations and long-range ionic motion have an unusually strong impact on charge-transport and optical properties. We highlight the potential implications of these effects for several intriguing phenomenological observations, ranging from scattering mechanisms and lifetimes of charge carriers to light-induced structural effects and ionic conduction. PMID:26878152

On the molecular structure, vibrational spectra, HOMO-LUMO, molecular electrostatic potential, UV-Vis, first order hyperpolarizability, and thermodynamic investigations of 3-(4-chlorophenyl)-1-(1yridine-3-yl) prop-2-en-1-one by quantum chemistry calculations

NASA Astrophysics Data System (ADS)

Rahmani, Rachida; Boukabcha, Nourdine; Chouaih, Abdelkader; Hamzaoui, Fodil; Goumri-Said, Souraya

2018-03-01

A recent experimental study has allowed synthesis of a new organic nonlinear optical material 3-(4-chlorophenyl)-1-(pyridin-3-yl)prop-2-en-1-one(CPP) with a high second harmonic generation efficiency. We apply density functional theory (DFT, GGA and B3LYP) and Hartree-Fock (HF) methods to calculate the vibrational wavenumbers. They are assigned with by using the potential energy distribution method. The calculated first hyperpolarizability of the title compound is comparable with the reported values of similar derivatives and 25 times that of the standard NLO material urea. The HOMO-LUMO calculations lead to consider GGA-PBE as the best functional to determine the electronic band gap of CPP molecule. We complete this study with assignment of the vibrational modes and perform a comparison with the experimental results. The analysis of MEP map shows that the most reactive site of the CPP molecule is the site containing the oxygen atom. Furthermore, because of the enhancement of molecular vibration within the CPP molecule, the thermodynamic parameters are increasing with the increase of temperature. The FTIR, Raman and NMR spectra are calculated using DFT approach and corroborate the experimental available data.

Detecting Wear In Ball Bearings During Operation

NASA Technical Reports Server (NTRS)

Hine, Michael J.

1988-01-01

Strain-gauge signals at harmonics of ball-bearing-cage frequencies signify wear. Brief report describes experiments in continuing effort to interpret vibrations of machinery in terms of wear in ball bearing.

Characterisation of parallel misalignment in rotating machines by means of the modulated signal of incremental encoders

NASA Astrophysics Data System (ADS)

Meroño Pérez, P. A.; Gómez de León, F. C.; Zaghar, L.

2014-10-01

There are many defects in rotating machines which, when analysed by means of the Fourier spectrum of transversal vibration, show several harmonics of the rotational speed, more specifically the first and the second, although higher harmonics may also be present. Misalignments, looseness, the breakage of fastening screws, broken mechanical seals, are just some of the problems. Nevertheless, the effects of some of these defects differ when the angular vibration is measured using an incremental rotating encoder, which offers an additional aid for diagnosing the problem. In this paper, we analyse the characteristics measurements made of the angular vibrations by means of an incremental rotating encoder, in cases of a parallel misalignment between coupled shafts. The spectral frequency lines obtained from the pulse signal generated by the encoder show a series of equidistant lateral bands around the main frequency, which reveals the existence of a specific angular vibration and, therefore, the frequency modulation produced. The phenomenon is explained using the Bessel functions, which establishes a relationship between the frequency spectrum of the angular vibration and the modulated signal from the encoder. The spectral analysis of the pulsating signal of the encoder displays a set of main lines, which are multiples of the main frequency of the pulses, and a set of sidebands around each one of these spectral lines. The method proposed is verified by means of measurements made on laboratory test benches and on industrial equipment, comparing and analysing the angular vibrations, which are measured using a laser interferometer and incremental encoders.

Effect of tactile vibration on annoyance to synthesized propfan noise

NASA Technical Reports Server (NTRS)

Clevenson, S. A.

1981-01-01

Design information that maximizes passenger comfort for propfan aircraft is presented. Predicted noise and vibration environments and the resultant passenger acceptability were studied. The effect of high frequency tactile vibration (i.e., greater than 30 Hz) on passenger reactions was analyzed. Passenger reactions to a wide range of noise with and without tactile vibration was studied. The passenger ride quality simulator was employed using subjects who evaluated either synthesized propeller noises only, or these noises combined with seat/arm vibration. The noises ranging from 80-100 dB consisted of a turbulent boundary layer noise with a factorial combination of five blade passage frequencies (50-200 Hz), two harmonic rolloffs, and three tone/noise ratios. It is indicated that passenger reaction (annoyance) to noise is not significantly changed in the presence of tactile vibration.

Vibration and noise analysis of a gear transmission system

NASA Technical Reports Server (NTRS)

Choy, F. K.; Qian, W.; Zakrajsek, J. J.; Oswald, F. B.

1993-01-01

This paper presents a comprehensive procedure to predict both the vibration and noise generated by a gear transmission system under normal operating conditions. The gearbox vibrations were obtained from both numerical simulation and experimental studies using a gear noise test rig. In addition, the noise generated by the gearbox vibrations was recorded during the experimental testing. A numerical method was used to develop linear relationships between the gearbox vibration and the generated noise. The hypercoherence function is introduced to correlate the nonlinear relationship between the fundamental noise frequency and its harmonics. A numerical procedure was developed using both the linear and nonlinear relationships generated from the experimental data to predict noise resulting from the gearbox vibrations. The application of this methodology is demonstrated by comparing the numerical and experimental results from the gear noise test rig.

The Transition from Hydrogen Bonding to Ionization in (HCI)n(NH3)n and (HCI)n(H2O)n Clusters: Consequences for Anharmonic Vibrational Spectroscopy

NASA Technical Reports Server (NTRS)

Chaban, Galina M.; Gerber, R. Benny; Janda, Kenneth C.; Kwak, Dochan (Technical Monitor)

2001-01-01

Anharmonic vibrational frequencies and intensities are calculated for 1:1 and 2:2 (HCl)(sub n)(NH3)(sub n) and (HCl)(sub n)(H2O)(sub n) complexes, employing the correlation-corrected vibrational self-consistent field method with ab initio potential surfaces at the MP2/TZP computational level. In this method, the anharmonic coupling between all vibrational modes is included, which is found to be important for the systems studied. For the 4:4 (HCl)(sub n)(H2O)(sub n) complex, the vibrational spectra are calculated at the harmonic level, and anharmonic effects are estimated. Just as the (HCl)(sub n)(NH3)(sub n) structure switches from hydrogen-bonded to ionic for n=2, the (HCl)(sub n)(H2O)(sub n) switches to ionic structure for n=4. For (HCl)2(H2O)2, the lowest energy structure corresponds to the hydrogen-bonded form. However, configurations of the ionic form are separated from this minimum by a barrier of less than an O-H stretching quantum. This suggests the possibility of experiments on ionization dynamics using infrared excitation of the hydrogen-bonded form. The strong cooperative effects on the hydrogen bonding, and concomitant transition to ionic bonding, makes an accurate estimate of the large anharmonicity crucial for understanding the infrared spectra of these systems. The anharmonicity is typically of the order of several hundred wave numbers for the proton stretching motions involved in hydrogen or ionic bonding, and can also be quite large for the intramolecular modes. In addition, the large cooperative effects in the 2:2 and higher order (HCl(sub n)(H2O)(sub n) complexes may have interesting implications for solvation of hydrogen halides at ice surfaces.

Analytically optimal parameters of dynamic vibration absorber with negative stiffness

NASA Astrophysics Data System (ADS)

Shen, Yongjun; Peng, Haibo; Li, Xianghong; Yang, Shaopu

2017-02-01

In this paper the optimal parameters of a dynamic vibration absorber (DVA) with negative stiffness is analytically studied. The analytical solution is obtained by Laplace transform method when the primary system is subjected to harmonic excitation. The research shows there are still two fixed points independent of the absorber damping in the amplitude-frequency curve of the primary system when the system contains negative stiffness. Then the optimum frequency ratio and optimum damping ratio are respectively obtained based on the fixed-point theory. A new strategy is proposed to obtain the optimum negative stiffness ratio and make the system remain stable at the same time. At last the control performance of the presented DVA is compared with those of three existing typical DVAs, which were presented by Den Hartog, Ren and Sims respectively. The comparison results in harmonic and random excitation show that the presented DVA in this paper could not only reduce the peak value of the amplitude-frequency curve of the primary system significantly, but also broaden the efficient frequency range of vibration mitigation.

Electronic spectroscopy of UO(2)Cl(2) isolated in solid Ar.

PubMed

Jin, Jin; Gondalia, Raj; Heaven, Michael C

2009-11-12

Laser-induced fluorescence spectra have been recorded for uranyl chloride isolated in a solid Ar matrix. Pulsed excitation was examined using a XeCl excimer laser (308 nm) and a dye laser operating in the 19500-27500 cm-1 range. Several absorption and emission band systems were observed. The emission spectra were characterized by a nearly harmonic vibrational progression with a frequency of 840 cm-1 starting at 20323 cm-1. The electronic absorption spectra were dominated by five harmonic vibrational progressions with frequencies of approximately 710 cm-1. Comparisons with theoretical calculations indicate that all of the transitions observed were associated with the UO2+2 subunit. They involved the promotion of an electron from a bonding orbital to the metal-centered 5f(delta) and 5f(phi) orbitals. Band origins and vibrational constants for five excited states were obtained. Fluorescence was observed from the lowest-energy excited state alone, regardless of the excitation wavelength. The decay curve was found to be biexponential, with characteristic decay lifetimes of 50 and 260 micros.

Selected topics on the active control of helicopter aeromechanical and vibration problems

NASA Technical Reports Server (NTRS)

Friedmann, Peretz P.

1994-01-01

This paper describes in a concise manner three selected topics on the active control of helicopter aeromechanical and vibration problems. The three topics are as follows: (1) the active control of helicopter air-resonance using an LQG/LTR approach; (2) simulation of higher harmonic control (HHC) applied to a four bladed hingeless helicopter rotor in forward flight; and (3) vibration suppression in forward flight on a hingeless helicopter rotor using an actively controlled, partial span, trailing edge flap, which is mounted on the blade. Only a few selected illustrative results are presented. The results obtained clearly indicate that the partial span, actively controlled flap has considerable potential for vibration reduction in helicopter rotors.

Parametrically disciplined operation of a vibratory gyroscope

NASA Technical Reports Server (NTRS)

Shcheglov, Kirill V. (Inventor); Challoner, A. Dorian (Inventor); Hayworth, Ken J. (Inventor); Peay, Chris S. (Inventor)

2008-01-01

Parametrically disciplined operation of a symmetric nearly degenerate mode vibratory gyroscope is disclosed. A parametrically-disciplined inertial wave gyroscope having a natural oscillation frequency in the neighborhood of a sub-harmonic of an external stable clock reference is produced by driving an electrostatic bias electrode at approximately twice this sub-harmonic frequency to achieve disciplined frequency and phase operation of the resonator. A nearly symmetric parametrically-disciplined inertial wave gyroscope that can oscillate in any transverse direction and has more than one bias electrostatic electrode that can be independently driven at twice its oscillation frequency at an amplitude and phase that disciplines its damping to zero in any vibration direction. In addition, operation of a parametrically-disciplined inertial wave gyroscope is taught in which the precession rate of the driven vibration pattern is digitally disciplined to a prescribed non-zero reference value.

Analysis of vibrational-translational energy transfer using the direct simulation Monte Carlo method

NASA Technical Reports Server (NTRS)

Boyd, Iain D.

1991-01-01

A new model is proposed for energy transfer between the vibrational and translational modes for use in the direct simulation Monte Carlo method (DSMC). The model modifies the Landau-Teller theory for a harmonic oscillator and the rate transition is related to an experimental correlation for the vibrational relaxation time. Assessment of the model is made with respect to three different computations: relaxation in a heat bath, a one-dimensional shock wave, and hypersonic flow over a two-dimensional wedge. These studies verify that the model achieves detailed balance, and excellent agreement with experimental data is obtained in the shock wave calculation. The wedge flow computation reveals that the usual phenomenological method for simulating vibrational nonequilibrium in the DSMC technique predicts much higher vibrational temperatures in the wake region.

Vibrational study and Natural Bond Orbital analysis of serotonin in monomer and dimer states by density functional theory

NASA Astrophysics Data System (ADS)

Borah, Mukunda Madhab; Devi, Th. Gomti

2018-06-01

The vibrational spectral analysis of Serotonin and its dimer were carried out using the Fourier Transform Infrared (FTIR) and Raman techniques. The equilibrium geometrical parameters, harmonic vibrational wavenumbers, Frontier orbitals, Mulliken atomic charges, Natural Bond orbitals, first order hyperpolarizability and some optimized energy parameters were computed by density functional theory with 6-31G(d,p) basis set. The detailed analysis of the vibrational spectra have been carried out by computing Potential Energy Distribution (PED, %) with the help of Vibrational Energy Distribution Analysis (VEDA) program. The second order delocalization energies E(2) confirms the occurrence of intramolecular Charge Transfer (ICT) within the molecule. The computed wavenumbers of Serotonin monomer and dimer were found in good agreement with the experimental Raman and IR values.

Imaging acoustic vibrations in an ear model using spectrally encoded interferometry

NASA Astrophysics Data System (ADS)

Grechin, Sveta; Yelin, Dvir

2018-01-01

Imaging vibrational patterns of the tympanic membrane would allow an accurate measurement of its mechanical properties and provide early diagnosis of various hearing disorders. Various optical technologies have been suggested to address this challenge and demonstrated in vitro using point scanning and full-field interferometry. Spectrally encoded imaging has been previously demonstrated capable of imaging tissue acoustic vibrations with high spatial resolution, including two-dimensional phase and amplitude mapping. In this work, we demonstrate a compact optical apparatus for imaging acoustic vibrations that could be incorporated into a commercially available digital otoscope. By transmitting harmonic sound waves through the otoscope insufflation port and analyzing the spectral interferograms using custom-built software, we demonstrate high-resolution vibration imaging of a circular rubber membrane within an ear model.

Localized, Non-Harmonic Active Flap Motions for Low Frequency In-Plane Rotor Noise Reduction

NASA Technical Reports Server (NTRS)

Sim, Ben W.; Potsdam, Mark; Kitaplioglu, Cahit; LeMasurier, Philip; Lorber, Peter; Andrews, Joseph

2012-01-01

A first-of-its-kind demonstration of the use of localized, non-harmonic active flap motions, for suppressing low frequency, in-plane rotor noise, is reported in this paper. Operational feasibility is verified via testing of the full-scale AATD/Sikorsky/UTRC active flap demonstration rotor in the NFAC's 40- by 80-Foot anechoic wind tunnel. Effectiveness of using localized, non-harmonic active flap motions are compared to conventional four-per-rev harmonic flap motions, and also active flap motions derived from closed-loop acoustics implementations. All three approaches resulted in approximately the same noise reductions over an in-plane three-by-three microphone array installed forward and near in-plane of the rotor in the nearfield. It is also reported that using an active flap in this localized, non-harmonic manner, resulted in no more that 2% rotor performance penalty, but had the tendency to incur higher hub vibration levels.

Harmonic vibro-acoustography.

PubMed

Chen, Shigao; Kinnick, Randall R; Greenleaf, James F; Fatemi, Mostafa

2007-07-01

Vibro-acoustography is an imaging method that uses the radiation force of two interfering ultrasound beams of slightly different frequency to probe an object. An image is made using the acoustic emission resulted from the object vibration at the difference frequency. In this paper, the feasibility of imaging objects at twice the difference frequency (harmonic acoustic emission) is studied. Several possible origins of harmonic acoustic emission are explored. As an example, it is shown that microbubbles close to resonance can produce significant harmonic acoustic emission due to its high nonlinearity. Experiments demonstrate that, compared to the fundamental acoustic emission, harmonic acoustic emission greatly improves the contrast between microbubbles and other objects in vibro-acoustography (an improvement of 17-23 dB in these experiments). Applications of this technique include imaging the nonlinearity of the object and selective detection of microbubbles for perfusion imaging. The impact of microbubble destruction during the imaging process also is discussed.

Novel design of microgyroscopes employing electrostatic actuation and resistance-change based sensing

NASA Astrophysics Data System (ADS)

Ghommem, M.; Abdelkefi, A.

2017-12-01

The nonlinear dynamics of a microgyroscope consisting of a vibrating beam with attached proof mass and operating at high frequency is numerically investigated. The working principle of this inertial sensor is based on exploiting the transfer of the mechanical energy among two vibrations modes via the Coriolis effect to measure the rotation rate. The flexural motion (drive mode) is generated by applying a DC electrostatic load and an AC harmonic load. We propose a novel sensing technique based on resistance change to detect the induced vibrations of the microbeam (sense mode) and extract the rotation rate. The sensing technique is based on transmitting the Coriolis force acting on the proof mass to a probe that affects the resistance of an electrical circuit acting as a variable voltage divider. This is achieved by integrating the probe dipping μpool (PDP) technology deploying a probe electrode that is dipped into a μpool filled with a conductive nonvolatile fluid. Large magnitude of the AC harmonic load is observed to give rise to dynamic pull-in bandwidth in the frequency response characterized by large and uncontrollable vibrations of the microbeam. Operating near the primary frequency while selecting moderate AC voltage results in linear calibration curves while maintaining high sensitivity of the output voltage to the change in the rotation speed. The simulation results demonstrate the feasibility of the novel technique for sensing the induced vibrations to deliver measurements of the angular speed.

Potential Second-Harmonic Ghost Bands in Fourier Transform Infrared (FT-IR) Difference Spectroscopy of Proteins.

PubMed

Ito, Shota; Kandori, Hideki; Lorenz-Fonfria, Victor A

2018-06-01

Fourier transform infrared (FT-IR) difference absorption spectroscopy is a common method for studying the structural and dynamical aspects behind protein function. In particular, the 2800-1800 cm -1 spectral range has been used to obtain information about internal (deuterated) water molecules, as well as site-specific details about cysteine residues and chemically modified and artificial amino acids. Here, we report on the presence of ghost bands in cryogenic light-induced FT-IR difference spectra of the protein bacteriorhodopsin. The presence of these ghost bands can be particularly problematic in the 2800-1900 cm -1 region, showing intensities similar to O-D vibrations from water molecules. We demonstrate that they arise from second harmonics from genuine chromophore bands located in the 1400-850 cm -1 region, generated by double-modulation artifacts caused from reflections of the IR beam at the sample and at the cryostat windows back to the interferometer (inter-reflections). The second-harmonic ghost bands can be physically removed by placing an optical filter of suitable cutoff in the beam path, but at the cost of losing part of the multiplexing advantage of FT-IR spectroscopy. We explored alternatives to the use of optical filters. Tilting the cryostat windows was effective in reducing the intensity of the second harmonic artifacts but tilting the sample windows was not, presumably by their close proximity to the focal point of the IR beam. We also introduce a simple numerical post-processing approach that can partially, but not fully, correct for second-harmonic ghost bands in FT-IR difference spectra.

Vibrational spectroscopic study of terbutaline hemisulphate

NASA Astrophysics Data System (ADS)

Ali, H. R. H.; Edwards, H. G. M.; Kendrick, J.; Scowen, I. J.

2009-05-01

The Raman spectrum of terbutaline hemisulphate is reported for the first time, and molecular assignments are proposed on the basis of ab initio BLYP DFT calculations with a 6-31G* basis set and vibrational frequencies predicted within the quasi-harmonic approximation; these predictions compare favourably with the observed vibrational spectra. Comparison with previously published infrared data explains several spectral features. The results from this study provide data that can be used for the preparative process monitoring of terbutaline hemisulphate, an important β 2 agonist drug in various dosage forms and its interaction with excipients and other components.

Spectral composition of a measuring signal during measurements of vibration rates of a moving body

NASA Technical Reports Server (NTRS)

Daynauskas, I. A. I.; Slepov, N. N.

1973-01-01

Cybernetics diagnostics of machines and mechanisms using the spectral approach is discussed. The problem of establishing the accuracy of determination of the spectral composition is investigated. In systems with rectilinear or rotary movement, the vibrations appear in the form of movement rate vibrations, which are equivalent to frequency modulation of the signal, in proportion to the mean movement rate of the body. The case of a harmonic signal which reproduces and analyzes the characteristics of the frequency modulated signal is discussed. Mathematical models are developed to show the relationships of the parameters.

Analysis of Instantaneous Attractive-Normal Force and Vertical Vibration Control of Combined-Levitation-and-Propulsion SLIM Vehicle

NASA Astrophysics Data System (ADS)

Yoshida, Takashi

Combined-levitation-and-propulsion single-sided linear induction motor (SLIM) vehicle can be levitated without any additional levitation system. When the vehicle runs, the attractive-normal force varies depending on the phase of primary current because of the short primary end effect. The ripple of the attractive-normal force causes the vertical vibration of the vehicle. In this paper, instantaneous attractive-normal force is analyzed by using space harmonic analysis method. And based on the analysis, vertical vibration control is proposed. The validity of the proposed control method is verified by numerical simulation.

Detecting Nano-Scale Vibrations in Rotating Devices by Using Advanced Computational Methods

PubMed Central

del Toro, Raúl M.; Haber, Rodolfo E.; Schmittdiel, Michael C.

2010-01-01

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. PMID:22399918

Nonlinear dynamics of magnetically coupled beams for multi-modal vibration energy harvesting

NASA Astrophysics Data System (ADS)

Abed, I.; Kacem, N.; Bouhaddi, N.; Bouazizi, M. L.

2016-04-01

We investigate the nonlinear dynamics of magnetically coupled beams for multi-modal vibration energy harvesting. A multi-physics model for the proposed device is developed taking into account geometric and magnetic nonlinearities. The coupled nonlinear equations of motion are solved using the Galerkin discretization coupled with the harmonic balance method and the asymptotic numerical method. Several numerical simulations have been performed showing that the expected performances of the proposed vibration energy harvester are significantly promising with up to 130 % in term of bandwidth and up to 60 μWcm-3g-2 in term of normalized harvested power.

Test Operations Procedure (TOP) 01-2-603 Rotorcraft Laboratory Vibration Test Schedules

DTIC Science & Technology

2017-06-12

for all rotary wing aircraft platforms. Tonal amplitudes are tabular based solely on engine revolutions per minute (RPM) and blade count. (4...Power Spectral Density (PSD) format with superimposed sinusoidal components that are associated with the rotor speeds and blade count of each...harmonics are not limited to the 3rd harmonic of the blade passage as in MIL-STD- TOP 01-2-603 12 June 2017 5 810. In addition, attempts were

Transonic streamline of symmetric wing under the influence unilateral oscillations characterized by the spectrum of two frequencies

NASA Astrophysics Data System (ADS)

Zamuraev, V. P.; Kalinina, A. P.

2017-10-01

Forced high-frequency vibrations of the airfoil surface part with the amplitude almost equal to the sound velocity can change significantly the lift force of the symmetric profile streamlined at zero angle of attack. The oscillation consists of two harmonics. The ratio of harmonics frequencies values is equal to 2. The present work shows that the aerodynamic properties depend significantly on the specific energy contribution of each frequency.

Anharmonicity and confinement in zeolites: Structure, spectroscopy, and adsorption free energy of ethanol in H-ZSM-5

DOE PAGES

Alexopoulos, Konstantinos; Lee, Mal -Soon; Liu, Yue; ...

2016-03-21

Here, to account for thermal and entropic effects caused by the dynamics of the motion of the reaction intermediates, ethanol adsorption on the Brønsted acid site of the H-ZSM-5 catalyst has been studied at different temperatures and ethanol loadings using ab initio molecular dynamics (AIMD) simulations, infrared (IR) spectroscopy and calorimetric measurements. At low temperatures (T ≤ 400 K) and ethanol loading, a single ethanol molecule adsorbed in H-ZSM-5 forms a Zundel-like structure where the proton is equally shared between the oxygen of the zeolite and the oxygen of the alcohol. At higher ethanol loading, a second ethanol molecule helpsmore » to stabilize the protonated ethanol at all temperatures by acting as a solvating agent. The vibrational density of states (VDOS), as calculated from the AIMD simulations, are in excellent agreement with measured IR spectra for C 2H 5OH, C 2H 5OD and C 2D 5OH isotopomers and support the existence of both monomers and dimers. A quasi-harmonic approximation (QHA), applied to the VDOS obtained from the AIMD simulations, provides estimates of adsorption free energy within ~10 kJ/mol of the experimentally determined quantities, whereas the traditional approach, employing harmonic frequencies from a single ground state minimum, strongly overestimates the adsorption free energy by at least ~30 kJ/mol. This discrepancy is traced back to the inability of the harmonic approximation to represent the contributions to the vibrational motions of the ethanol molecule upon confinement in the zeolite. KA, MFR, GBM were supported by the Long Term Structural Methusalem Funding by the Flemish Government – grant number BOF09/01M00409. MSL, VAG, RR and JAL were supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences & Biosciences. PNNL is a multiprogram national laboratory operated for DOE by Battelle. Computational resources were provided at W. R. Wiley Environmental Molecular Science Laboratory (EMSL), a national scientific user facility sponsored by the Department of Energy’s Office of Biological and Environmental Research located at PNNL, the National Energy Research Scientific Computing Center (NERSC) at Lawrence Berkeley National Laboratory and the Stevin Supercomputer Infrastructure at Ghent University.« less

Reduction of interior sound fields in flexible cylinders by active vibration control

NASA Technical Reports Server (NTRS)

Jones, J. D.; Fuller, C. R.

1988-01-01

The mechanisms of interior sound reduction through active control of a thin flexible shell's vibrational response are presently evaluated in view of an analytical model. The noise source is a single exterior acoustic monopole. The active control model is evaluated for harmonic excitation; the results obtained indicate spatially-averaged noise reductions in excess of 20 dB over the source plane, for acoustic resonant conditions inside the cavity.

Multi-layer multi-configuration time-dependent Hartree (ML-MCTDH) approach to the correlated exciton-vibrational dynamics in the FMO complex

NASA Astrophysics Data System (ADS)

Schulze, Jan; Shibl, Mohamed F.; Al-Marri, Mohammed J.; Kühn, Oliver

2016-05-01

The coupled quantum dynamics of excitonic and vibrational degrees of freedom is investigated for high-dimensional models of the Fenna-Matthews-Olson complex. This includes a seven- and an eight-site model with 518 and 592 harmonic vibrational modes, respectively. The coupling between local electronic transitions and vibrations is described within the Huang-Rhys model using parameters that are obtained by discretization of an experimental spectral density. Different pathways of excitation energy flow are analyzed in terms of the reduced one-exciton density matrix, focussing on the role of vibrational and vibronic excitations. Distinct features due to both competing time scales of vibrational and exciton motion and vibronically assisted transfer are observed. The question of the effect of initial state preparation is addressed by comparing the case of an instantaneous Franck-Condon excitation at a single site with that of a laser field excitation.

Dynamics Control Approaches to Improve Vibratory Environment of the Helicopter Aircrew

NASA Astrophysics Data System (ADS)

Wickramasinghe, Viresh Kanchana

Although helicopter has become a versatile mode of aerial transportation, high vibration levels leads to poor ride quality for its passengers and aircrew. Undesired vibration transmitted through the helicopter seats have been known to cause fatigue and discomfort to the aircrew in the short-term as well as neck strain and back pain injuries due to long-term exposure. This research study investigated the use of novel active as well as passive methodologies integrated in helicopter seats to mitigate the aircrew exposure to high vibration levels. Due to significantly less certification effort required to modify the helicopter seat structure, application of novel technologies to the seat is more practical compared to flight critical components such as the main rotor to reduce aircrew vibration. In particular, this research effort developed a novel adaptive seat mount approach based on active vibration control technology. This novel design that incorporated two stacked piezoelectric actuators as active struts increases the bending stiffness to avoid the low frequency resonance while generating forces to counteract higher harmonic vibration peaks. A real-time controller implemented using a feed-forward algorithm based on adaptive notches counteracted the forced vibration peaks while a robust feedback control algorithm suppressed the resonance modes. The effectiveness of the adaptive seat mount system was demonstrated through extensive closed-loop control tests on a full-scale helicopter seat using representative helicopter floor vibration profiles. Test results concluded that the proposed adaptive seat mount approach based on active control technology is a viable solution for the helicopter seat vibration control application. In addition, a unique flight test using a Bell-412 helicopter demonstrated that the aircrew is exposed to high levels of vibration during flight and that the whole body vibration spectrum varied substantially depending on operating conditions as well as the aircrew configurations. This investigation also demonstrated the suitability of integrating novel energy absorbing cushion materials to the seat as a low cost solution to improve aircrew vibration suppression. Therefore, it was recommended to pursue certification of novel seat cushion materials as a near-term solution to mitigate undesirable occupational health hazards in helicopter aircrew due to vibration exposure.

Infrared spectra and other properties predictions of 5-amino-3-methyl-4-isoxazolecarbohydrazide with electric field simulation using CPC model

NASA Astrophysics Data System (ADS)

Regiec, Andrzej; Wojciechowski, Piotr; Pietraszko, Adam; Mączyński, Marcin

2018-06-01

Here, the Conductor-like Polarizable Continuum Model (CPCM) was used as a less demanding substitute of Periodic Boundary Conditions (PBC) method to attempt to reliably simulate infrared spectra and some structural parameters of solid compound - 5-amino-3-methyl-4-isoxazolecarbohydrazide (HIX). The measured relative electric permittivity of HIX was used as a simplified equivalent of electric intensity generating by other molecules of 5-amino-3-methyl-4-isoxazolecarbohydrazide in crystal structure. The application of CPCM has resulted in better conformity of calculated molecular parameters with experimentally found. Theoretical geometry was compared with data obtained with X-ray crystallography. Comparison of harmonic approximation with anharmonic one, based on the six selected characteristic vibrations, shows that non-scaled harmonic wavenumbers, calculated with CPCM, well correspond to experimental spectra. Additionally, the results point out that anharmonic approximation appeared to be strong sensitive for input geometry and calculation parameters used, so the results are sometimes unreliable, especially for low wavenumbers. Also, the new feasible ways of the synthesis of the titled compound is presented, one of which is particularly easy and highly efficient.

Understanding of the Dynamics of the Stirling Convertor Advanced by Structural Testing

NASA Technical Reports Server (NTRS)

Hughes, William O.

2003-01-01

The NASA Glenn Research Center, the U.S. Department of Energy, and the Stirling Technology Company (STC) are developing a highly efficient, long-life, free-piston Stirling convertor for use as an advanced spacecraft power system for future NASA missions, including deep-space and Mars surface applications. As part of this development, four structural dynamic test programs were recently performed on Stirling Technology Demonstration Convertors (TDC's) that were designed and built by STC under contract to the Department of Energy. This testing was performed in Glenn's Structural Dynamics Laboratory and Microgravity Emissions Laboratory. The first test program, in November and December 1999, demonstrated that the Stirling TDC could withstand the harsh random vibration experienced during a typical spacecraft launch and survive with no structural damage or functional power performance degradation. This was a critical step in enabling the use of Stirling convertors for future spacecraft power systems. The most severe test was a 12.3grms random vibration test, with test durations of 3 min per axis. The random vibration test levels were chosen to simulate, with margin, the maximum anticipated launch vibration conditions. The Microgravity Emissions Laboratory is typically used to measure the dynamics produced by operating space experiments and the resulting impact to the International Space Station's microgravity environment. For the second Stirling dynamic test program, performed in January 2001, the Microgravity Emissions Laboratory was used to characterize the structure-borne disturbances produced by the normal operation of a pair of Stirling convertors. The forces and moments produced by the normal operation of a Stirling system must be recognized and controlled, if necessary, so that other nearby spacecraft components, such as cameras, are not adversely affected. The Stirling convertor pair emitted relatively benign tonal forces at its operational frequency and associated harmonics. Therefore, Stirling power systems will not disturb spacecraft science experiments if minimal appropriate mounting efforts are made. The third test program, performed in February and May 2001, resulted in a modal characterization of a Stirling convertor. Since the deflection of the TDC piston rod, under vibration excitation, was of particular interest, the outer pressure shell was removed to allow access to the rod. Through this testing, the Stirling TDC's natural frequencies and modes were identified. This knowledge advanced our understanding of the successful 1999 vibration test and may be utilized to optimize the output power of future Stirling designs. The fourth test program, in April 2001, was conducted to characterize the structural response of a pair of Stirling convertors, as a function of their mounting interface stiffness. The test results provide guidance for the Stirling power package interface design. Properly designed, the interface may lead to increased structural capability and power performance beyond what was demonstrated in the successful 1999 vibration test. Dynamic testing performed to date at Glenn has shown that the Stirling convertors can withstand liftoff random vibration environments and meet "good neighbor" vibratory emission requirements. Furthermore, the future utilization of the information obtained during the tests will allow the corporation selected to be the Stirling system integrator to optimize their convertor and system interfaces designs. Glenn's Thermo-Mechanical Systems Branch provides Stirling technology expertise under a Space Act Agreement with the Department of Energy. Additional vibration testing by Glenn's Structural Systems Dynamics Branch is planned to continue to demonstrate the Stirling power system's vibration capability as its technology and flight system designs progress.

Predicting absorption and dispersion in acoustics by direct simulation Monte Carlo: Quantum and classical models for molecular relaxation.

PubMed

Hanford, Amanda D; O'Connor, Patrick D; Anderson, James B; Long, Lyle N

2008-06-01

In the current study, real gas effects in the propagation of sound waves are simulated using the direct simulation Monte Carlo method for a wide range of frequencies. This particle method allows for treatment of acoustic phenomena at high Knudsen numbers, corresponding to low densities and a high ratio of the molecular mean free path to wavelength. Different methods to model the internal degrees of freedom of diatomic molecules and the exchange of translational, rotational and vibrational energies in collisions are employed in the current simulations of a diatomic gas. One of these methods is the fully classical rigid-rotor/harmonic-oscillator model for rotation and vibration. A second method takes into account the discrete quantum energy levels for vibration with the closely spaced rotational levels classically treated. This method gives a more realistic representation of the internal structure of diatomic and polyatomic molecules. Applications of these methods are investigated in diatomic nitrogen gas in order to study the propagation of sound and its attenuation and dispersion along with their dependence on temperature. With the direct simulation method, significant deviations from continuum predictions are also observed for high Knudsen number flows.

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

Hatchell, Brian K.; Mauss, Fredrick J.; Amaya, Ivan A.

Military missiles are exposed to many sources of mechanical vibration that can affect system reliability, safety, and mission effectiveness. The U. S. Army Aviation and Missile Research Development and Engineering Center (AMRDEC) has been developing missile health monitoring systems to assess and improve reliability, reduce life cycle costs, and increase system readiness. One of the most significant exposures to vibration occurs when the missile is being carried by a helicopter or other aviation platform, which is a condition known as captive carry. Recording the duration of captive carry exposure during the missile’s service life can enable the implementation of predictivemore » maintenance and resource management programs. Since the vibration imparted by each class of helicopter varies in frequency and amplitude, tracking the vibration exposure from each helicopter separately can help quantify the severity and harmonic content of the exposure. Under the direction of AMRDEC staff, engineers at the Pacific Northwest National Laboratory have developed a Captive Carry Health Monitor (CCHM) for the Hellfire II missile. The CCHM is an embedded usage monitoring device installed on the outer skin of the Hellfire II missile to record the cumulative hours the host missile has been in captive carry mode. To classify the vibration by class of helicopter, the CCHM analyzes the amplitude and frequency content of the vibration with the Goertzel algorithm to detect the presence of distinctive rotor harmonics. Cumulative usage data are accessible in theater from an external display; monthly usage histograms are accessible through an internal download connector. This paper provides an overview of the CCHM electrical and package design, describes field testing and data analysis techniques used to monitor captive carry identify and the class of helicopter, and discusses the potential application of missile health and usage data for real-time reliability analysis and fleet management.« less

Effect of rotation and magnetic field on free vibrations in a spherical non-homogeneous embedded in an elastic medium

NASA Astrophysics Data System (ADS)

Bayones, F. S.; Abd-Alla, A. M.

2018-06-01

The prime objective of the present paper is to analyze the effect of magnetic field and rotation on the free vibrations of an elastic hollow sphere. The one-dimensional equation of motion is solved in terms of radial displacement. The frequency equation is obtained when the boundaries are free and fixed boundary conditions. The determination is concerned with the eigenvalues of the natural frequency of the free vibrations in the case of harmonic vibrations. The natural frequencies and the mode shapes are calculated numericall and the effects of rotation and magnetic field are discussed. It was shown that the dispersion curves of waves were significantly influenced by the magnetic field and rotation of the elastic sphere.

Asymptotically Exact Solution of the Problem of Harmonic Vibrations of an Elastic Parallelepiped

NASA Astrophysics Data System (ADS)

Papkov, S. O.

2017-11-01

An asymptotically exact solution of the classical problem of elasticity about the steadystate forced vibrations of an elastic rectangular parallelepiped is constructed. The general solution of the vibration equations is constructed in the form of double Fourier series with undetermined coefficients, and an infinite system of linear algebraic equations is obtained for determining these coefficients. An analysis of the infinite system permits determining the asymptotics of the unknowns which are used to convolve the double series in both equations of the infinite systems and the displacement and stress components. The efficiency of this approach is illustrated by numerical examples and comparison with known solutions. The spectrum of the parallelepiped symmetric vibrations is studied for various ratios of its sides.

Charge transfer interactions and nonlinear optical properties of push pull chromophore benzaldehyde phenylhydrazone: A vibrational approach

NASA Astrophysics Data System (ADS)

Ravikumar, C.; Joe, I. Hubert; Jayakumar, V. S.

2008-07-01

FT Raman and IR spectra of the crystallized nonlinear optic (NLO) molecule, benzaldehyde phenylhydrazone (BPH) have been recorded and analyzed. The equilibrium geometry, bonding features and harmonic vibrational frequencies of BPH have been investigated with the help of B3LYP density functional theory (DFT) method. The assignments of the vibrational spectra have been carried out with the help of normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology (SQMFF). From the optimized geometry, the decrease in C-N bond length indicates the electron delocalization over the region of the molecule. The vibrational analysis confirm the charge transfer interaction between the phenyl rings through ≻Cdbnd N-N≺ skeleton.

Fan Flutter Computations Using the Harmonic Balance Method

NASA Technical Reports Server (NTRS)

Bakhle, Milind A.; Thomas, Jeffrey P.; Reddy, T.S.R.

2009-01-01

An experimental forward-swept fan encountered flutter at part-speed conditions during wind tunnel testing. A new propulsion aeroelasticity code, based on a computational fluid dynamics (CFD) approach, was used to model the aeroelastic behavior of this fan. This threedimensional code models the unsteady flowfield due to blade vibrations using a harmonic balance method to solve the Navier-Stokes equations. This paper describes the flutter calculations and compares the results to experimental measurements and previous results from a time-accurate propulsion aeroelasticity code.

An investigation of crankshaft oscillations for cylinder health diagnostics

NASA Astrophysics Data System (ADS)

Geveci, Mert; Osburn, Andrew W.; Franchek, Matthew A.

2005-09-01

The vibrational characteristics of an internal combustion engine crankshaft are investigated from a cylinder health diagnostics point of view. Experimental results from a six-cylinder industrial diesel engine are presented to demonstrate the effects of cylinder imbalance on the individual harmonic components of the engine speed signal. A crank-angle domain numerical model of the crankshaft dynamics for a six-cylinder industrial diesel engine is also adopted to establish the effects of continuous low-power production in individual cylinders of a multi-cylinder engine. Outline of a diagnostics algorithm that makes use of the properties of crankshaft vibration behaviour is provided. In particular, crank-angle domain notch filters are employed to extact the harmonic components of engine speed. The outlined method can be implemented for individual cylinder health diagnostics across a family of multi-cylinder engines and can be formulated to handle changes in crankshaft characteristics due to replacement of mechanical components and/or wear.

A High-Order, Linear Time-Invariant Model for Application to Higher Harmonic Control and Flight Control System Interaction

NASA Technical Reports Server (NTRS)

Cheng, Rendy P.; Tischler, Mark B.; Celi, Roberto

2006-01-01

This research describes a new methodology for the extraction of a high-order, linear time invariant model, which allows the periodicity of the helicopter response to be accurately captured. This model provides the needed level of dynamic fidelity to permit an analysis and optimization of the AFCS and HHC algorithms. The key results of this study indicate that the closed-loop HHC system has little influence on the AFCS or on the vehicle handling qualities, which indicates that the AFCS does not need modification to work with the HHC system. However, the results show that the vibration response to maneuvers must be considered during the HHC design process, and this leads to much higher required HHC loop crossover frequencies. This research also demonstrates that the transient vibration responses during maneuvers can be reduced by optimizing the closed-loop higher harmonic control algorithm using conventional control system analyses.

Resonance ultrasonic vibrations in Cz-Si wafers as a possible diagnostic technique in ion implantation

NASA Astrophysics Data System (ADS)

Zhao, Z. Y.; Ostapenko, S.; Anundson, R.; Tvinnereim, M.; Belyaev, A.; Anthony, M.

2001-07-01

The semiconductor industry does not have effective metrology for well implants. The ability to measure such deep level implants will become increasingly important as we progress along the technology road map. This work explores the possibility of using the acoustic whistle effect on ion implanted silicon wafers. The technique detects the elastic stress and defects in silicon wafers by measuring the sub-harmonic f/2 resonant vibrations on a wafer induced via backside contact to create standing waves, which are measured by a non-contact ultrasonic probe. Preliminary data demonstrates that it is sensitive to implant damage, and there is a direct correlation between this sub-harmonic acoustic mode and some of the implant and anneal conditions. This work presents the results of a feasibility study to assess and quantify the correspondent whistle effect to implant damage, residual damage after annealing and intrinsic defects.

Occurrence of sub-synchronous vibration in a multistage turbine pump and its prevention

NASA Technical Reports Server (NTRS)

Kanai, Yanosuke; Saito, Shinobu

1994-01-01

It is because of the critical importance the prevention of vibration for high-load rotary machinery assumes in ensuring reliability of a plant as a whole that so many investigations and studies have been performed. A peculiar vibration encountered in a multistage turbine pump is presented and discussed. The pump was serving an active power plant in a part that was a veritable 'heart' of the entire plant, and the major vibration component was about 80 percent frequency of revolution. At first, the propagating stall was thought to be responsible, but the absence of higher harmonics made this presumption untenable. Or else, even though previous reports dealt with seemingly similar mechanical vibration troubles, they offer no clear diagnosis nor suggest simple remedial measures. It is for these reasons that the problem was investigated. Through fundamental tests and experiments, several insights into the nature of this anomalous vibration were gained, the fluid force that caused such a vibration was determined, and effective countermeasures were devised.

An Experimental Study of Cavitation Detection in a Centrifugal Pump Using Envelope Analysis

NASA Astrophysics Data System (ADS)

Tan, Chek Zin; Leong, M. Salman

Cavitation represents one of the most common faults in pumps and could potentially lead to a series of failure in mechanical seal, impeller, bearing, shaft, motor, etc. In this work, an experimental rig was setup to investigate cavitation detection using vibration envelope analysis method, and measured parameters included sound, pressure and flow rate for feasibility of cavitation detection. The experiment testing included 3 operating points of the centrifugal pump (B.E.P, 90% of B.E.P and 80% of B.E.P). Suction pressure of the centrifugal pump was decreased gradually until the inception point of cavitation. Vibration measurements were undertaken at various locations including casing, bearing, suction and discharge flange of the centrifugal pump. Comparisons of envelope spectrums under cavitating and non-cavitating conditions were presented. Envelope analysis was proven useful in detecting cavitation over the 3 testing conditions. During the normal operating condition, vibration peak synchronous to rotational speed was more pronounced. It was however during cavitation condition, the half order sub-harmonic vibration component was clearly evident in the envelope spectrums undertaken at all measurement locations except at the pump bearing. The possible explanation of the strong sub-harmonic (½ of BPF) during cavitation existence in the centrifugal pump was due to insufficient time for the bubbles to collapse completely before the end of the single cycle.

Comparison of Five System Identification Algorithms for Rotorcraft Higher Harmonic Control

NASA Technical Reports Server (NTRS)

Jacklin, Stephen A.

1998-01-01

This report presents an analysis and performance comparison of five system identification algorithms. The methods are presented in the context of identifying a frequency-domain transfer matrix for the higher harmonic control (HHC) of helicopter vibration. The five system identification algorithms include three previously proposed methods: (1) the weighted-least- squares-error approach (in moving-block format), (2) the Kalman filter method, and (3) the least-mean-squares (LMS) filter method. In addition there are two new ones: (4) a generalized Kalman filter method and (5) a generalized LMS filter method. The generalized Kalman filter method and the generalized LMS filter method were derived as extensions of the classic methods to permit identification by using more than one measurement per identification cycle. Simulation results are presented for conditions ranging from the ideal case of a stationary transfer matrix and no measurement noise to the more complex cases involving both measurement noise and transfer-matrix variation. Both open-loop identification and closed- loop identification were simulated. Closed-loop mode identification was more challenging than open-loop identification because of the decreasing signal-to-noise ratio as the vibration became reduced. The closed-loop simulation considered both local-model identification, with measured vibration feedback and global-model identification with feedback of the identified uncontrolled vibration. The algorithms were evaluated in terms of their accuracy, stability, convergence properties, computation speeds, and relative ease of implementation.

Multi-Frequency Harmonics Technique for HIFU Tissue Treatment

NASA Astrophysics Data System (ADS)

Rybyanets, Andrey N.; Lugovaya, Maria A.; Rybyanets, Anastasia A.

2010-03-01

New technique for enhancing of tissue lysis and enlarging treatment volume during one HIFU sonification is proposed. The technique consists in simultaneous or alternative (at optimal repetition frequency) excitation of single element HIFU transducer on a frequencies corresponding to odd natural harmonics of piezoceramic element at ultrasound energy levels sufficient for producing cavitational, thermal or mechanical damage of fat cells at each of aforementioned frequencies. Calculation and FEM modeling of transducer vibrations and acoustic field patterns for different frequencies sets were performed. Acoustic pressure in focal plane was measured in water using calibrated hydrophone and 3D acoustic scanning system. In vitro experiments on different tissues and phantoms confirming the advantages of multifrequency harmonic method were performed.

Method for determining size of inhomogeneity localization region based on analysis of secondary wave field of second harmonic

NASA Astrophysics Data System (ADS)

Chernov, N. N.; Zagray, N. P.; Laguta, M. V.; Varenikova, A. Yu

2018-05-01

The article describes the research of the method of localization and determining the size of heterogeneity in biological tissues. The equation for the acoustic harmonic wave, which propagates in the positive direction, is taken as the main one. A three-dimensional expression that describes the field of secondary sources at the observation point is obtained. The simulation of the change of the amplitude values of the vibrational velocity of the second harmonic of the acoustic wave at different coordinates of the inhomogeneity location in three-dimensional space is carried out. For the convenience of mathematical calculations, the area of heterogeneity is reduced to a point.

Adaptation of a modern medium helicopter (Sikorsky S-76) to higher harmonic control

NASA Technical Reports Server (NTRS)

Oleary, J. J.; Kottapalli, S. B. R.; Davis, M. W.

1985-01-01

Sikorsky Aircraft has performed analytical studies, design analyses, and risk reduction tests have been performed for Higher Harmonic Control (HHC) on the S-76. The S-76 is an 8 to 10,000 lb helicopter which cruises at 145 kts. Flight test hardware has been assembled, main servo frequency response tested and upgraded, aircraft control system shake tested and verified, open loop controllers designed and fabricated, closed loop controllers defined and evaluated, and rotors turning ground and flight tests planned for the near future. Open loop analysis shows that about 2 deg of higher harmonic feathering at the blade 75% radius will be required to eliminate 4P vibration in the cockpit.

Mechanisms of high-frequency song generation in brachypterous crickets and the role of ghost frequencies.

PubMed

Robillard, Tony; Montealegre-Z, Fernando; Desutter-Grandcolas, Laure; Grandcolas, Philippe; Robert, Daniel

2013-06-01

Sound production in crickets relies on stridulation, the well-understood rubbing together of a pair of specialised wings. As the file of one wing slides over the scraper of the other, a series of rhythmic impacts causes harmonic oscillations, usually resulting in the radiation of pure tones delivered at low frequencies (2-8 kHz). In the short-winged crickets of the Lebinthini tribe, acoustic communication relies on signals with remarkably high frequencies (>8 kHz) and rich harmonic content. Using several species of the subfamily Eneopterinae, we characterised the morphological and mechanical specialisations supporting the production of high frequencies, and demonstrated that higher harmonics are exploited as dominant frequencies. These specialisations affect the structure of the stridulatory file, the motor control of stridulation and the resonance of the sound radiator. We placed these specialisations in a phylogenetic framework and show that they serve to exploit high-frequency vibrational modes pre-existing in the phylogenetic ancestor. In Eneopterinae, the lower frequency components are harmonically related to the dominant peak, suggesting they are relicts of ancestral carrier frequencies. Yet, such ghost frequencies still occur in the wings' free resonances, highlighting the fundamental mechanical constraints of sound radiation. These results support the hypothesis that such high-frequency songs evolved stepwise, by a form of punctuated evolution that could be related to functional constraints, rather than by only the progressive increase of the ancestral fundamental frequency.

The Shock Pulse Index and Its Application in the Fault Diagnosis of Rolling Element Bearings

PubMed Central

Sun, Peng; Liao, Yuhe; Lin, Jin

2017-01-01

The properties of the time domain parameters of vibration signals have been extensively studied for the fault diagnosis of rolling element bearings (REBs). Parameters like kurtosis and Envelope Harmonic-to-Noise Ratio are the most widely applied in this field and some important progress has been made. However, since only one-sided information is contained in these parameters, problems still exist in practice when the signals collected are of complicated structure and/or contaminated by strong background noises. A new parameter, named Shock Pulse Index (SPI), is proposed in this paper. It integrates the mutual advantages of both the parameters mentioned above and can help effectively identify fault-related impulse components under conditions of interference of strong background noises, unrelated harmonic components and random impulses. The SPI optimizes the parameters of Maximum Correlated Kurtosis Deconvolution (MCKD), which is used to filter the signals under consideration. Finally, the transient information of interest contained in the filtered signal can be highlighted through demodulation with the Teager Energy Operator (TEO). Fault-related impulse components can therefore be extracted accurately. Simulations show the SPI can correctly indicate the fault impulses under the influence of strong background noises, other harmonic components and aperiodic impulse and experiment analyses verify the effectiveness and correctness of the proposed method. PMID:28282883

Structural, vibrational and thermal studies of a new nonlinear optical crystal tetrapropylammonium dihydrogenmonoarsenate bis arsenic acid.

PubMed

Dhouib, Ikram; Feki, Habib; Guionneau, Philippe; Mhiri, Tahar; Elaoud, Zakaria

2014-10-15

Single crystals of tetrapropylammonium dihydrogenmonoarsenate bis arsenic acid [CH3CH2CH2]4N (H2AsO4) (H3AsO4)2, a potential new nonlinear optical (NLO) material of interest were prepared by the slow evaporation technique and characterized by means of single-crystal X-ray diffraction, thermal analysis, FT-IR and Raman spectroscopy. The title compound belongs to the monoclinic space group Ia with the following unit cell dimensions: a=8.116(2) Ǻ, b=33.673(4) Ǻ, c=8.689(2) Ǻ, β=95.34(2)°. The structure consists of infinite parallel two-dimensional planes built of mutually [H2AsO4(-)] and [H3AsO4] tetrahedra connected by strong O-H⋯O hydrogen bonding giving birth to trimmers. The planes of inorganic groups are alternated with those of the organic cations. The geometry, first hyperpolarizability and harmonic vibrational wavenumbers were calculated by means of density functional theory DFT with the B3LYP/6-31G(d) level of theory. Good consistency was found between the calculated results and the experimental structure, IR, and Raman spectra. The detailed interpretation of the vibrational modes was carried out building on the proposed DFT calculations as primary source of assignment and by comparison with the spectroscopic studies of similar compounds. The first hyperpolarizability βtot of the title compound is about 14.6 times more than that of the reference crystal KDP, which may explain the importance of the compound under study. Copyright © 2014 Elsevier B.V. All rights reserved.

Theoretical investigation of the relative stability of Na{sup +}He{sub n} (n = 2–24) clusters: Many-body versus delocalization effects

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

Issaoui, Noureddine, E-mail: issaoui-noureddine@yahoo.fr; Abdessalem, Kawther; Ghalla, Houcine

2014-11-07

The solvation of the Na{sup +} ion in helium clusters has been studied theoretically using optimization methods. A many-body empirical potential was developed to account for Na{sup +}–He and polarization interactions, and the most stable structures of Na{sup +}He{sub n} clusters were determined using the basin-hopping method. Vibrational delocalization was accounted for using zero-point energy corrections at the harmonic or anharmonic levels, the latter being evaluated from quantum Monte Carlo simulations for spinless particles. From the static perspective, many-body effects are found to play a minor role, and the structures obtained reflect homogeneous covering up to n = 10, followedmore » by polyicosahedral packing above this size, the cluster obtained at n = 12 appearing particularly stable. The cationic impurity binds the closest helium atoms sufficiently to negate vibrational delocalization at small sizes. However, this snowball effect is obliterated earlier than shell completion, the nuclear wavefunctions of {sup 4}He{sub n}Na{sup +} with n = 5–7, and n > 10 already exhibiting multiple inherent structures. The decrease in the snowball size due to many-body effects is consistent with recent mass spectrometry measurements.« less

Vibration measurement with nonlinear converter in the presence of noise

NASA Astrophysics Data System (ADS)

Mozuras, Almantas

2017-10-01

Conventional vibration measurement methods use the linear properties of physical converters. These methods are strongly influenced by nonlinear distortions, because ideal linear converters are not available. Practically, any converter can be considered as a linear one, when an output signal is very small. However, the influence of noise increases significantly and signal-to-noise ratio decreases at lower signals. When the output signal is increasing, the nonlinear distortions are also augmenting. If the wide spectrum vibration is measured, conventional methods face a harmonic distortion as well as intermodulation effects. Purpose of this research is to develop a measurement method of wide spectrum vibration by using a converter described by a nonlinear function of type f(x), where x =x(t) denotes the dependence of coordinate x on time t due to the vibration. Parameter x(t) describing the vibration is expressed as Fourier series. The spectral components of the converter output f(x(t)) are determined by using Fourier transform. The obtained system of nonlinear equations is solved using the least squares technique that permits to find x(t) in the presence of noise. This method allows one to carry out the absolute or relative vibration measurements. High resistance to noise is typical for the absolute vibration measurement, but it is necessary to know the Taylor expansion coefficients of the function f(x). If the Taylor expansion is not known, the relative measurement of vibration parameters is also possible, but with lower resistance to noise. This method allows one to eliminate the influence of nonlinear distortions to the measurement results, and consequently to eliminate harmonic distortion and intermodulation effects. The use of nonlinear properties of the converter for measurement gives some advantages related to an increased frequency range of the output signal (consequently increasing the number of equations) that allows one to decrease the noise influence on the measurement results. The greater is the nonlinearity the lower is noise. This method enables the use of the converters that are normally not suitable due to the high nonlinearity.

Investigation of a vibration-damping unit for reduction in low-frequency vibrations of electric motors

NASA Technical Reports Server (NTRS)

Grigoryey, N. V.; Fedorovich, M. A.

1973-01-01

The vibroacoustical characteristics of different types of electric motors are discussed. It is shown that the basic source of low frequency vibrations is rotor unbalance. A flexible damping support, with an antivibrator, is used to obtain the vibroacoustical effect of reduction in the basic harmonic of the electric motor. A model of the electric motor and the damping apparatus is presented. Mathematical models are developed to show the relationships of the parameters. The basic purpose in using a calculation model id the simultaneous replacement of the exciting force created by the rotor unbalance and its inertial rigidity characteristics by a limiting kinematic disturbance.

Nonlinear effects contributing to hand-stopping tones in a horn.

PubMed

Ebihara, Takayasu; Yoshikawa, Shigeru

2013-05-01

Hand stopping is a technique for playing the French horn while closing the bell relatively tightly using the right hand. The resulting timbre is called "penetrating" and "metallic." The effect of hand stopping on the horn input impedance has been studied, but the tone quality has hardly ever been considered. In the present paper, the dominant physical cause of the stopped-tone quality is discussed in detail. Numerical calculations of the transmission function of the stopped-horn model and the measurements of both sound pressure and wall vibration in hand stopping are carried out. They strongly suggest that the metallicness of the stopped tone is characterized by the generation of higher harmonics extending over 10 kHz due to the rapidly corrugating waveform and that the associated wall vibration on the bell may be responsible for this higher harmonic generation. However, excitation experiments and immobilization experiments performed to elucidate the relationship between sound radiation and wall vibration deny their correlation. Instead, the measurement result of the mouthpiece pressure in hand stopping suggests that minute wave corrugations peculiar to the metallic stopped tones are probably formed by nonlinear sound propagation along the bore.

Body vibrational spectra of metal flute models

NASA Astrophysics Data System (ADS)

Hurtgen, Clare M.; Lawson, Dewey T.

2002-11-01

For years, flutists have argued over the tonal advantages of using different precious metals for their instruments. Occasionally, scientists have entered the fray and attempted to offer an objective point of view based on experimental measurements. However, their research often involved actual instruments and performers, ignoring variations in wall thickness, craftsmanship, and human consistency. These experiments have been conducted using a variety of methods; all have concluded that wall material has no effect on tone. This paper approaches the question using simple tubular models, excited by a wind source through a fipple mouthpiece. The amplitude and phase of the harmonic components of the body vibrational signal were measured with a stereo cartridge. Results demonstrated the existence of complex patterns of wall vibrations in the vicinity of a tone hole lattice, at frequencies that match significant harmonics of the air column. Additionally, the tube wall was found to expand in a nonuniform or ''elliptical'' manner due to the asymmetry of the tone holes. While this method is somewhat removed from direct musical applications, it can provide an objective, quantitative basis for assessing the source of differences among flutes. [Work financed by two Undergraduate Research Support grants from Duke University.

Using an expanding nondirect product harmonic basis with an iterative eigensolver to compute vibrational energy levels with as many as seven atoms.

PubMed

Brown, James; Carrington, Tucker

2016-10-14

We demonstrate that it is possible to use a variational method to compute 50 vibrational levels of ethylene oxide (a seven-atom molecule) with convergence errors less than 0.01 cm -1 . This is done by beginning with a small basis and expanding it to include product basis functions that are deemed to be important. For ethylene oxide a basis with fewer than 3 × 10 6 functions is large enough. Because the resulting basis has no exploitable structure we use a mapping to evaluate the matrix-vector products required to use an iterative eigensolver. The expanded basis is compared to bases obtained from pre-determined pruning condition. Similar calculations are presented for molecules with 3, 4, 5, and 6 atoms. For the 6-atom molecule, CH 3 CH, the required expanded basis has about 106 000 functions and is about an order of magnitude smaller than bases made with a pre-determined pruning condition.

Influence of external extrusion on stability of hydrogen molecule and its chaotic behavior

NASA Astrophysics Data System (ADS)

Jarosik, M. W.; SzczÈ©śniak, R.; Durajski, A. P.; Kalaga, J. K.; Leoński, W.

2018-01-01

We have determined the stability conditions of the hydrogen molecule under the influence of an external force of harmonic-type explicitly dependent on the amplitude (A) and frequency (Ω). The ground state of the molecule has been determined in the framework of the Born-Oppenheimer approximation, whereas the energy of the electronic subsystem has been calculated using the Hubbard model including all two-site electron interactions. The diagram of RT0(A ,Ω) , where RT0 denotes the distance between protons after the fixed initial time T0, allowed us to visualize the area of the instability with the complicated structure. We have shown that the vibrations of the hydrogen molecule have a chaotic nature for some points of the instability region. In addition to the amplitude and frequency of the extrusion, the control parameter of the stability of the molecule is the external force associated with pressure. The increase in its value causes the disappearance of the area of the instability and chaotic vibrations.

Vibration due to non-circularity of a rotating ring having discrete radial supports - With application to thin-walled rotor/magnetic bearing systems

NASA Astrophysics Data System (ADS)

Fakkaew, Wichaphon; Cole, Matthew O. T.

2018-06-01

This paper investigates the vibration arising in a thin-walled cylindrical rotor subject to small non-circularity and coupled to discrete space-fixed radial bearing supports. A Fourier series description of rotor non-circularity is incorporated within a mathematical model for vibration of a rotating annulus. This model predicts the multi-harmonic excitation of the rotor wall due to bearing interactions. For each non-circularity harmonic there is a set of distinct critical speeds at which resonance can potentially arise due to flexural mode excitation within the rotor wall. It is shown that whether each potential resonance occurs depends on the multiplicity and symmetry of the bearing supports. Also, a sufficient number of evenly spaced identical supports will eliminate low order resonances. The considered problem is pertinent to the design and operation of thin-walled rotors with active magnetic bearing (AMB) supports, for which small clearances exist between the rotor and bearing and so vibration excitation must be limited to avoid contacts. With this motivation, the mathematical model is further developed for the case of a distributed array of electromagnetic actuators controlled by feedback of measured rotor wall displacements. A case study involving an experimental system with short cylindrical rotor and a single radial AMB support is presented. The results show that flexural mode resonance is largely avoided for the considered design topology. Moreover, numerical predictions based on measured non-circularity show good agreement with measurements of rotor wall vibration, thereby confirming the validity and utility of the theoretical model.

Analysis of Vibration and Acoustic Noise in Permanent Magnet Motors.

NASA Astrophysics Data System (ADS)

Hwang, Sangmoon

The drive motor is a frequent source of vibration and acoustic noise in many precision spindle motors. One of the electromagnetic sources of vibration in permanent magnet motors is the torque ripple, consisting of the reluctance torque and electromagnetic torque fluctuation. This type of vibration is becoming more serious with the advent of new high-grade magnets with increased flux density. Acoustic noise of electromagnetic origin is difficult to predict and its exact mechanism is unclear. The mechanism of noise generation should be revealed to design a quieter motor which is the modern customer's demand. For motor operation at low speeds and loads, torque ripple due to the reluctance torque is often a source of vibration and control difficulty. The reluctance torque in a motor was calculated from the flux density by a finite element method and the Maxwell stress method. Effects of design parameters, such as stator slot width, permanent slot width, airgap length and magnetization direction, were investigated. Magnet pole shaping, by gradually decreasing the magnet thickness toward edges, yields a sinusoidal shape of the reluctance torque with reduced harmonics, thus reducing the vibration. This dissertation also presents two motor design techniques: stator tooth notching and rotor pole skewing with magnet pole shaping, and the effect of each method on the output torque. The analysis shows that the reluctance torque can be nearly eliminated by the suggested designs, with minimal sacrifice of the output torque. In permanent magnet DC motors, the most popular design type is the trapezoidal back electro-motive force (BEMF), for switched DC controllers. It is demonstrated that the output torque profile of one phase energized is qualitatively equivalent to the BEMF profile for motors with reduced reluctance torque. It implies that design of BEMF profile is possible by magnetic modeling of a motor, without expensive and time-consuming experiments for different designs. The effect of various design parameters on the output torque and torque ripple are discussed. Design parameters include winding patterns, magnetization direction, magnet arc length, number of segments in poles and magnet pole shaping. New designs of trapezoidal BEMF motors are proposed to reduce the electromagnetic torque ripple. Magnet stepping and magnet edge shaping with reduced arc length, significantly reduce torque ripple, with minimal sacrifice of the maximum output torque. Acoustic noise of electromagnetic origin is investigated using a magnetic frame which emulates a DC motor. The driving electromagnetic force is calculated using finite element analysis and the resulting vibration and acoustic noise is measured. Acoustic noise of purely electromagnetic origin was also tested with a DC brushless motor to confirm the results of the magnetic frame. The mechanism of noise generation in a DC motor is a quasi-static response of a stator not only at the fundamental frequency but also at higher harmonic frequencies of alternating switched DC, which is a current characteristic of a DC motor. Noise generation is significantly aggravated when some of those harmonics are close to the resonant frequencies of the stator. Therefore, acoustic noise is highly dependent upon the excitation current shape, as higher harmonics may match with resonant frequencies of the stator.

A new treatment for predicting the self-excited vibrations of nonlinear systems with frictional interfaces: The Constrained Harmonic Balance Method, with application to disc brake squeal

NASA Astrophysics Data System (ADS)

Coudeyras, N.; Sinou, J.-J.; Nacivet, S.

2009-01-01

Brake squeal noise is still an issue since it generates high warranty costs for the automotive industry and irritation for customers. Key parameters must be known in order to reduce it. Stability analysis is a common method of studying nonlinear phenomena and has been widely used by the scientific and the engineering communities for solving disc brake squeal problems. This type of analysis provides areas of stability versus instability for driven parameters, thereby making it possible to define design criteria. Nevertheless, this technique does not permit obtaining the vibrating state of the brake system and nonlinear methods have to be employed. Temporal integration is a well-known method for computing the dynamic solution but as it is time consuming, nonlinear methods such as the Harmonic Balance Method (HBM) are preferred. This paper presents a novel nonlinear method called the Constrained Harmonic Balance Method (CHBM) that works for nonlinear systems subject to flutter instability. An additional constraint-based condition is proposed that omits the static equilibrium point (i.e. the trivial static solution of the nonlinear problem that would be obtained by applying the classical HBM) and therefore focuses on predicting both the Fourier coefficients and the fundamental frequency of the stationary nonlinear system. The effectiveness of the proposed nonlinear approach is illustrated by an analysis of disc brake squeal. The brake system under consideration is a reduced finite element model of a pad and a disc. Both stability and nonlinear analyses are performed and the results are compared with a classical variable order solver integration algorithm. Therefore, the objectives of the following paper are to present not only an extension of the HBM (CHBM) but also to demonstrate an application to the specific problem of disc brake squeal with extensively parametric studies that investigate the effects of the friction coefficient, piston pressure, nonlinear stiffness and structural damping.

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

NASA Astrophysics Data System (ADS)

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

2018-06-01

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

The dynamic Casimir effect within a vibrating metal photonic crystal

NASA Astrophysics Data System (ADS)

Ueta, Tsuyoshi

2014-09-01

The lattice-vibrating metal photonic crystal is exactly a system of dynamical Casimir effect connected in series, and so we can expect that a dynamical Casimir effect is enhanced by the photonic band effect. In the present study, when an electromagnetic field between metal plates is in the ground state in a one-dimensional metal photonic crystal, the radiation of electromagnetic wave in excited states has been investigated by artificially introducing lattice vibration to the photonic crystal. In this case as well as a dynamical Casimir effect, it has been shown that the harmonics of a ground state are generated just by vibrating a photonic crystal even without an incident wave. The dependencies of the radiating power on the number of layers and on the wavenumber of the lattice vibration are remarkable. It has been found that the radiation amplitude on lower excited states is not necessarily large and radiation on specific excited levels is large.

Vibrational analysis of 4-chloro-3-nitrobenzonitrile by quantum chemical calculations

NASA Astrophysics Data System (ADS)

Sert, Yusuf; Çırak, Çağrı; Ucun, Fatih

2013-04-01

In the present study, the experimental and theoretical harmonic and anharmonic vibrational frequencies of 4-chloro-3-nitrobenzonitrile were investigated. The experimental FT-IR (400-4000 cm-1) and μ-Raman spectra (100-4000 cm-1) of the molecule in the solid phase were recorded. Theoretical vibrational frequencies and geometric parameters (bond lengths and bond angles) were calculated using ab initio Hartree Fock (HF), density functional B3LYP and M06-2X methods with 6-311++G(d,p) basis set by Gaussian 09 W program, for the first time. The assignments of the vibrational frequencies were performed by potential energy distribution (PED) analysis by using VEDA 4 program. The theoretical optimized geometric parameters and vibrational frequencies were compared with the corresponding experimental data, and they were seen to be in a good agreement with each other. Also, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies were found.

Hyperspectral vibrational photoacoustic imaging of lipids and collagen

NASA Astrophysics Data System (ADS)

Wang, Pu; Wang, Ping; Wang, Han-Wei; Cheng, Ji-Xin

2012-02-01

The recently developed vibrational photoacoustic (VPA) microscopy allows bond-selective imaging of deep tissues by taking advantage of intrinsic contrast from harmonic vibration of C-H bonds. Due to the spectral similarity of molecules in the overtone vibration region, the compositional information is not available from VPA images acquired by single wavelength excitation. Here we demonstrate that lipids and collagen, two critical markers in many kinds of diseases, can be distinguished by hyperspectral VPA imaging. A phantom consisted of rat tail tendon (collagen) and fat tissue (lipids) was constructed. Wavelengths between 1650 and 1850 nm were scanned to excite the first overtone/combination vibration of C-H bond. B-scan hyperspectral VPA images, in which each pixel contains a spectrum, was analyzed by a Multivariate Curve Resolution - Alternating Least Squares (MCR-ALS) algorism to recover the spatial distribution of two chemical components in the phantom.

Nonlinear optical and electroabsorption spectra of polydiacetylene crystals and films

NASA Astrophysics Data System (ADS)

Mukhopadhyay, D.; Soos, Z. G.

1996-01-01

Vibronic structure of nonlinear optical (NLO) coefficients is developed within the Condon approximation, displaced harmonic oscillators, and crude adiabatic states. The displacements of backbone modes of conjugated polymers are taken from vibrational data on the ground and 1B excited state. NLO resonances are modeled by three excitations and transition moments taken from Pariser-Parr-Pople (PPP) theory and optimized to polydiacetylene (PDA) spectra in crystals and films, with blue-shifted 1B exciton. The joint analysis of third-harmonic-generation, two-photon absorption, and nondegenerate four-wave-mixing spectra of PDA crystals and films shows weak two-photon absorption to 2A below 1B, leading to overlapping resonances in the THG spectrum, strong two-photon absorption to an nA state some 35% above 1B, and weak Raman resonances in nondegenerate FWM spectra. The full π-π* spectrum contributes to Stark shifts and field-induced transitions, as shown by PPP results for PDA oligomers. The Stark shift dominates high-resolution electroabsorption (EA) spectra of PDA crystals below 10 K. The close correspondence between EA and the first-derivative I'(ω) of the linear absorption above the 1B exciton in PDA crystals provides an experimental separation of vibrational and electronic contributions that limits any even-parity state in this 0.5 eV interval. An oscillator-strength sum rule is applied to the convergence of PDA oligomers with increasing length, N, and the crystal oscillator strengths are obtained without adjustable parameters. The sum rule for the 1B exciton implies large transition moments to higher-energy Ag states, whose locations in recent models are contrasted to PPP results. Joint analysis of NLO and EA spectra clarifies when a few electronic excitations are sufficient, distinguishes between vibrational and electronic contributions, and supports similar π-electron interactions in conjugated molecules and polymers.

Operational Modal Analysis of the Cablestayed Footbridge

NASA Astrophysics Data System (ADS)

Kortiš, Ján; Daniel, Ľuboš; Farbák, Matúš; Maliar, Lukáš; Škarupa, Milan

2017-12-01

Modern architecture leads to design subtle bridge structures that are more sensitive to increased dynamic loading than the massive ones. This phenomenon can be especially observed on lightweight steel structures such as suspended footbridges. As a result, it is necessary to know precisely its dynamic characteristics, such as natural frequencies, natural shapes and damping of construction. This information can be used for further analysis such as damage detection, system identification, health monitoring, etc. or also for the design of new types of construction. For this purpose, classical modal analysis using trigger load or harmonic vibration exciter in combination with acceleration sensors is used in practice. However, there are many situations where it is not possible to stop the traffic or operation of the bridge. The article presents an experimental measurement of the dynamic parameters of the structure at the operating load using the operational modal analysis.

Experimental and theoretical infrared spectra of famotidine and its interaction with ofloxacin

NASA Astrophysics Data System (ADS)

Sagdinc, Seda; Bayarı, Sevgi

2005-06-01

We present FTIR spectrum of B polymorphic forms of famotidine (fam) that is a powerful histamine H2-receptor antagonist used in the treatment of peptic ulcer. Molecular mechanics and semi empirical AM1, PM3, MNDO and MINDO3 methods have been used to study the molecular geometry, and the harmonic vibrational spectra with the purpose to assist the experimental assignments of famotidine. The calculated geometric parameters have been compared to the corresponding X-ray structure of famotidine and it is found that AM1 structure in agreement with the crystal data. We are also investigated the interaction of famotidine with ofloxacin which is a synthetic antimicrobial agent. The changes observed in the some bands (wavenumber, shape) of interacted compound indicated that there is a weak interaction between two molecules. PM3 calculations are also carried out to determine the possible molecular structure of the interacted compound.

Deformation of Fluid Column by Action of Axial Vibration and Some Aspects of High-Rate Thermocapillary Convection

NASA Technical Reports Server (NTRS)

Feonychev, Alexander I.; Kalachinskaya, Irina S.; Pokhilko, Victor I.

1996-01-01

The deformation of the fluid column by an action of a low-frequency vibration is considered. It is shown that behavior of the free fluid surface depends on the frequency of applied vibration and its amplitude. In the area of very low frequencies when fluid has time to comment on travel of bounding solid walls limiting column, the harmonical oscillations of free surface with given frequency are observed. With increase of vibration frequency the steady-state relief on free fluid surface is formed. If the amplitude of vibration is very small and the frequency corresponding to the first peak in the vibration spectrum on the Mir orbital station, the deformation of free surface tends to zero. Fluid flow induced thermocapillary effect on deformed free surface is more unstable as in the case of smooth cylindrical surface. It was shown that width of heating zone affects very essentially the flow pattern and transition to oscillatory regime of thermocapillary convection.

Multi-layer multi-configuration time-dependent Hartree (ML-MCTDH) approach to the correlated exciton-vibrational dynamics in the FMO complex

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

Schulze, Jan; Kühn, Oliver, E-mail: oliver.kuehn@uni-rostock.de; Shibl, Mohamed F., E-mail: mfshibl@qu.edu.qa

2016-05-14

The coupled quantum dynamics of excitonic and vibrational degrees of freedom is investigated for high-dimensional models of the Fenna-Matthews-Olson complex. This includes a seven- and an eight-site model with 518 and 592 harmonic vibrational modes, respectively. The coupling between local electronic transitions and vibrations is described within the Huang-Rhys model using parameters that are obtained by discretization of an experimental spectral density. Different pathways of excitation energy flow are analyzed in terms of the reduced one-exciton density matrix, focussing on the role of vibrational and vibronic excitations. Distinct features due to both competing time scales of vibrational and exciton motionmore » and vibronically assisted transfer are observed. The question of the effect of initial state preparation is addressed by comparing the case of an instantaneous Franck-Condon excitation at a single site with that of a laser field excitation.« less

Non-planar vibrations of slightly curved pipes conveying fluid in simple and combination parametric resonances

NASA Astrophysics Data System (ADS)

Czerwiński, Andrzej; Łuczko, Jan

2018-01-01

The paper summarises the experimental investigations and numerical simulations of non-planar parametric vibrations of a statically deformed pipe. Underpinning the theoretical analysis is a 3D dynamic model of curved pipe. The pipe motion is governed by four non-linear partial differential equations with periodically varying coefficients. The Galerkin method was applied, the shape function being that governing the beam's natural vibrations. Experiments were conducted in the range of simple and combination parametric resonances, evidencing the possibility of in-plane and out-of-plane vibrations as well as fully non-planar vibrations in the combination resonance range. It is demonstrated that sub-harmonic and quasi-periodic vibrations are likely to be excited. The method suggested allows the spatial modes to be determined basing on results registered at selected points in the pipe. Results are summarised in the form of time histories, phase trajectory plots and spectral diagrams. Dedicated video materials give us a better insight into the investigated phenomena.

QED effects induced harmonics generation in extreme intense laser foil interaction

NASA Astrophysics Data System (ADS)

Yu, J. Y.; Yuan, T.; Liu, W. Y.; Chen, M.; Luo, W.; Weng, S. M.; Sheng, Z. M.

2018-04-01

A new mechanism of harmonics generation (HG) induced by quantum electrodynamics (QED) effects in extreme intense laser foil interaction is found and investigated by particle-in-cell (PIC) simulations. When two laser pulses with identical intensities of 1.6× {10}24 {{W}} {{{cm}}}-2 are counter-incident on a thin foil target, harmonics emission is observed in their reflected electromagnetic waves. Such harmonics radiation is excited due to transversely oscillating electric currents coming from the vibration of QED effect generated {e}-{e}+ pairs. The effects of laser intensity and polarization were studied. By distinguishing the cascade depth of generated photons and pairs, the influence of QED cascades on HG was analyzed. Although the current HG is not an efficient way for radiation source applications, it may provide a unique way to detect the QED processes in the near future ultra-relativistic laser solid interactions.

Structural, vibrational and thermodynamic properties of Mg2SiO4 and MgSiO3 minerals from first-principles simulations

NASA Astrophysics Data System (ADS)

Hernández, E. R.; Brodholt, J.; Alfè, D.

2015-03-01

In this paper we report a computational study of the structural and vibrational properties of the Mg-end members forsterite, wadsleyite and ringwoodite of Mg2SiO4 , and akimotoite, majorite and the perovskite phase of MgSiO3 . Our calculations have been carried out in the framework of Density Functional Theory (DFT) using a plane wave basis set and the Projector-augmented Wave (PAW) method to account for the core electrons. All structures have been fully relaxed at a series of volumes corresponding to the pressure range relevant to the transition zone in the Earth's mantle, and at each volume the phonon frequencies have been obtained and classified. Using the quasi-harmonic approximation, we have estimated a series of thermodynamic properties for each structure, including the Gibbs free energy, from which we have computed approximate phase diagrams for Mg2SiO4 and MgSiO3 . In spite of our reliance on the quasi-harmonic approximation, which is expected to break down at high temperatures, our calculated phase diagrams qualitatively reproduce the main features expected from diagrams fitted to experimental data. For example, from the computed phase diagram for Mg2SiO4 we obtain a post-spinel boundary at P = 22.1 GPa at T = 1873 K, with a slope of -3.4 MPa/K.This supports experimental results suggesting a relatively large slope rather than those favouring a much flatter one. It also suggests that vertical deflections of the 660 km discontinuity due to thermal signatures from plumes and slabs should be similar to those at the 410 km, and that a deflection of 35 km as seen in recent seismic studies could be caused by a thermal anomaly as small as 330 K. We also identify the triple point between the ringwoodite, ilmenite (plus periclase) and perovskite (plus periclase) phases to be at P = 22.9 GPa and T = 1565 K. Our results clearly illustrate the stringent requirements made on theoretical models in order to extract predictions compatible with the available experimental data.

Potential energy surface of cyclooctatetraene

NASA Astrophysics Data System (ADS)

Andrés, José L.; Castaño, Obis; Morreale, Antonio; Palmeiro, Raul; Gomperts, Roberto

1998-01-01

We present a theoretical study of the cyclooctatetraene (COT) molecule. Seven COT structures are located on the singlet ground state potential energy surface. Four of them, which present D2d (tub), Cs (bicyclo[4.2.0]octa-2,4,7-triene or BOT), C2h (chair) and D4 (crown) symmetries are stable species, and the other three are transition state structures showing Cs, D4h, and D8h symmetry. We discuss the symmetry of wave functions for these stationary points. Geometries, energies, and harmonic vibrational frequencies of these structures, and energy gaps between singlet-triplet states and low-lying singlets are presented. For the planar D4h and D8h structures, Jahn-Teller and tunneling effects have also been discussed. Ring inversion, bond shifting and valence isomerization reactive channels from the tub COT conformer are discussed from the point of view of the corresponding transition state structures. Where possible, in order to lend support to this theoretical information comparisons with recent transition state spectroscopy data are made.

Bandgaps and directional propagation of elastic waves in 2D square zigzag lattice structures

NASA Astrophysics Data System (ADS)

Wang, Yan-Feng; Wang, Yue-Sheng; Zhang, Chuanzeng

2014-12-01

In this paper we propose various types of two-dimensional (2D) square zigzag lattice structures, and we study their bandgaps and directional propagation of elastic waves. The band structures and the transmission spectra of the systems are calculated by using the finite element method. The effects of the geometry parameters of the 2D-zigzag lattices on the bandgaps are investigated and discussed. The mechanism of the bandgap generation is analyzed by studying the vibration modes at the bandgap edges. Multiple wide complete bandgaps are found in a wide porosity range owing to the separation of the degeneracy by introducing bending arms. The bandgaps are sensitive to the geometry parameters of the systems. The deformed displacement fields of the transient response of finite structures subjected to time-harmonic loads are presented to show the directional wave propagation. The research in this paper is relevant to the practical design of cellular structures with enhanced vibro-acoustics performance.

Active Flap Control of the SMART Rotor for Vibration Reduction

NASA Technical Reports Server (NTRS)

Hall, Steven R.; Anand, R. Vaidyanathan; Straub, Friedrich K.; Lau, Benton H.

2009-01-01

Active control methodologies were applied to a full-scale active flap rotor obtained during a joint Boeing/ DARPA/NASA/Army test in the Air Force National Full-Scale Aerodynamic Complex 40- by 80-foot anechoic wind tunnel. The active flap rotor is a full-scale MD 900 helicopter main rotor with each of its five blades modified to include an on-blade piezoelectric actuator-driven flap with a span of 18% of radius, 25% of chord, and located at 83% radius. Vibration control demonstrated the potential of active flaps for effective control of vibratory loads, especially normal force loads. Active control of normal force vibratory loads using active flaps and a continuous-time higher harmonic control algorithm was very effective, reducing harmonic (1-5P) normal force vibratory loads by 95% in both cruise and approach conditions. Control of vibratory roll and pitch moments was also demonstrated, although moment control was less effective than normal force control. Finally, active control was used to precisely control blade flap position for correlation with pretest predictions of rotor aeroacoustics. Flap displacements were commanded to follow specific harmonic profiles of 2 deg or more in amplitude, and the flap deflection errors obtained were less than 0.2 deg r.m.s.

Discrete mathematical physics and particle modeling

NASA Astrophysics Data System (ADS)

Greenspan, D.

The theory and application of the arithmetic approach to the foundations of both Newtonian and special relativistic mechanics are explored. Using only arithmetic, a reformulation of the Newtonian approach is given for: gravity; particle modeling of solids, liquids, and gases; conservative modeling of laminar and turbulent fluid flow, heat conduction, and elastic vibration; and nonconservative modeling of heat convection, shock-wave generation, the liquid drop problem, porous flow, the interface motion of a melting solid, soap films, string vibrations, and solitons. An arithmetic reformulation of special relativistic mechanics is given for theory in one space dimension, relativistic harmonic oscillation, and theory in three space dimensions. A speculative quantum mechanical model of vibrations in the water molecule is also discussed.

Critical insights into nuclear collectivity from complementary nuclear spectroscopic methods

NASA Astrophysics Data System (ADS)

Garrett, P. E.; Wood, J. L.; Yates, S. W.

2018-06-01

Low-energy collectivity of nuclei has been, and is being, characterized in a critical manner using data from a variety of spectroscopic methods, including Coulomb excitation, β decay, inelastic scattering of charged and uncharged particles, transfer reactions, etc. In addition to level energies and spins, transition multipolarities and intensities, lifetimes, and nuclear moments are available. The totality of information from these probes must be considered in achieving an accurate vision of the excitations in nuclei and determining the applicability of nuclear models. From these data, major changes in our view of low-energy collectivity in nuclei have emerged; most notable is the demise of the long-held view of low-energy quadrupole collectivity near closed shells as due to vibrations about a spherical equilibrium shape. In this contribution, we focus on the basic predictions of the spherical harmonic vibrator limit of the Bohr Hamiltonian. Properties such as B(E2) values, quadrupole moments, E0 strengths, etc are outlined. Using the predicted properties as a guide, evidence is cited for and against the existence of vibrational states, and especially multi-phonon states, in nuclei that are, or historically were considered to be, spherical or have a nearly spherical shape in their ground state. It is found that very few of the nuclei that were identified in the last major survey seeking nearly spherical harmonic vibrators satisfy the more stringent guidelines presented herein. Details of these fundamental shifts in our view of low-energy collectivity in nuclei are presented.

Bifurcations and Chaos of AN Immersed Cantilever Beam in a Fluid and Carrying AN Intermediate Mass

NASA Astrophysics Data System (ADS)

AL-QAISIA, A. A.; HAMDAN, M. N.

2002-06-01

The concern of this work is the local stability and period-doubling bifurcations of the response to a transverse harmonic excitation of a slender cantilever beam partially immersed in a fluid and carrying an intermediate lumped mass. The unimodal form of the non-linear dynamic model describing the beam-mass in-plane large-amplitude flexural vibration, which accounts for axial inertia, non-linear curvature and inextensibility condition, developed in Al-Qaisia et al. (2000Shock and Vibration7 , 179-194), is analyzed and studied for the resonance responses of the first three modes of vibration, using two-term harmonic balance method. Then a consistent second order stability analysis of the associated linearized variational equation is carried out using approximate methods to predict the zones of symmetry breaking leading to period-doubling bifurcation and chaos on the resonance response curves. The results of the present work are verified for selected physical system parameters by numerical simulations using methods of the qualitative theory, and good agreement was obtained between the analytical and numerical results. Also, analytical prediction of the period-doubling bifurcation and chaos boundaries obtained using a period-doubling bifurcation criterion proposed in Al-Qaisia and Hamdan (2001 Journal of Sound and Vibration244, 453-479) are compared with those of computer simulations. In addition, results of the effect of fluid density, fluid depth, mass ratio, mass position and damping on the period-doubling bifurcation diagrams are studies and presented.

Identification of breathing cracks in a beam structure with entropy

NASA Astrophysics Data System (ADS)

Wimarshana, Buddhi; Wu, Nan; Wu, Christine

2016-04-01

A cantilever beam with a breathing crack is studied to detect and evaluate the crack using entropy measures. Closed cracks in engineering structures lead to proportional complexities to their vibration responses due to weak bi-linearity imposed by the crack breathing phenomenon. Entropy is a measure of system complexity and has the potential in quantifying the complexity. The weak bi-linearity in vibration signals can be amplified using wavelet transformation to increase the sensitivity of the measurements. A mathematical model of harmonically excited unit length steel cantilever beam with a breathing crack located near the fixed end is established, and an iterative numerical method is applied to generate accurate time domain dynamic responses. The bi-linearity in time domain signals due to the crack breathing are amplified by wavelet transformation first, and then the complexities due to bi-linearity is quantified using sample entropy to detect the possible crack and estimate the crack depth. It is observed that the method is capable of identifying crack depths even at very early stages of 3% with the increase in the entropy values more than 10% compared with the healthy beam. The current study extends the entropy based damage detection of rotary machines to structural analysis and takes a step further in high-sensitivity structural health monitoring by combining wavelet transformation with entropy calculations. The proposed technique can also be applied to other types of structures, such as plates and shells.

Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries.

PubMed

Alecu, I M; Zheng, Jingjing; Zhao, Yan; Truhlar, Donald G

2010-09-14

Optimized scale factors for calculating vibrational harmonic and fundamental frequencies and zero-point energies have been determined for 145 electronic model chemistries, including 119 based on approximate functionals depending on occupied orbitals, 19 based on single-level wave function theory, three based on the neglect-of-diatomic-differential-overlap, two based on doubly hybrid density functional theory, and two based on multicoefficient correlation methods. Forty of the scale factors are obtained from large databases, which are also used to derive two universal scale factor ratios that can be used to interconvert between scale factors optimized for various properties, enabling the derivation of three key scale factors at the effort of optimizing only one of them. A reduced scale factor optimization model is formulated in order to further reduce the cost of optimizing scale factors, and the reduced model is illustrated by using it to obtain 105 additional scale factors. Using root-mean-square errors from the values in the large databases, we find that scaling reduces errors in zero-point energies by a factor of 2.3 and errors in fundamental vibrational frequencies by a factor of 3.0, but it reduces errors in harmonic vibrational frequencies by only a factor of 1.3. It is shown that, upon scaling, the balanced multicoefficient correlation method based on coupled cluster theory with single and double excitations (BMC-CCSD) can lead to very accurate predictions of vibrational frequencies. With a polarized, minimally augmented basis set, the density functionals with zero-point energy scale factors closest to unity are MPWLYP1M (1.009), τHCTHhyb (0.989), BB95 (1.012), BLYP (1.013), BP86 (1.014), B3LYP (0.986), MPW3LYP (0.986), and VSXC (0.986).

RDM lifetime measurements in 107Cd

NASA Astrophysics Data System (ADS)

Andgren, K.; Ashley, S. F.; Regan, P. H.; McCutchan, E. A.; Zamfir, N. V.; Amon, L.; Cakirli, R. B.; Casten, R. F.; Clark, R. M.; Gürdal, G.; Keyes, K. L.; Meyer, D. A.; Erduran, M. N.; Papenberg, A.; Pietralla, N.; Plettner, C.; Rainovski, G.; Ribas, R. V.; Thomas, N. J.; Vinson, J.; Warner, D. D.; Werner, V.; Williams, E.

2005-10-01

Lifetimes for decays linking near-yrast states in 107Cd have been measured using the recoil distance method (RDM). The nucleus of interest was populated via the 98Mo(12C,3n)107Cd fusion-evaporation reaction at an incident beam energy of 60 MeV. From the measured lifetimes, transition probabilities have been deduced and compared with the theoretical B(E2) values for limiting cases of harmonic vibrational and axially deformed rotational systems. Our initial results suggest a rotor-like behaviour for the structure based on the unnatural-parity, h11/2 orbital in 107Cd, providing further evidence for the role of this 'shape-polarizing' orbital in stabilizing the nuclear deformation in the A ~ 100 transitional region.

High resolution spectroscopy in the microwave and far infrared

NASA Technical Reports Server (NTRS)

Pickett, Herbert M.

1990-01-01

High resolution rotational spectroscopy has long been central to remote sensing techniques in atmospheric sciences and astronomy. As such, laboratory measurements must supply the required data to make direct interpretation of data for instruments which sense atmospheres using rotational spectra. Spectral measurements in the microwave and far infrared regions are also very powerful tools when combined with infrared measurements for characterizing the rotational structure of vibrational spectra. In the past decade new techniques were developed which have pushed high resolution spectroscopy into the wavelength region between 25 micrometers and 2 mm. Techniques to be described include: (1) harmonic generation of microwave sources, (2) infrared laser difference frequency generation, (3) laser sideband generation, and (4) ultrahigh resolution interferometers.

Structural and theoretical study of 1-[1-oxo-3-phenyl-(2-benzosulfonamide)-propyl amido] - anthracene-9,10-dione to be i-motif inhibitor

NASA Astrophysics Data System (ADS)

Vatsal, Manu; Devi, Vandna; Awasthi, Pamita

2018-04-01

The 1-[1-oxo-3-phenyl-(2-benzosulfonamide)-propyl amido] - anthracene-9,10-dione (BPAQ) an analogue of anthracenedione class of antibiotic has been synthesized. To characterize molecular functional groups FT-IR and FT-Raman spectrum were recorded and vibrational frequencies were assigned accordingly. The optimized geometrical parameters, vibrational assignments, chemical shifts and thermodynamic properties of title compound were computed by ab initio calculations at Density Functional Theory (DFT) method with 6-31G(d,p) as basis set. The calculated harmonic vibrational frequencies of molecule were then analysed in comparison to experimental FT-IR and Raman spectrum. Gauge independent atomic orbital (GIAO) method was used for determining, (1H) and carbon (13C) nuclear magnetic resonance (NMR) spectra of the molecule. Molecular parameters were calculated along with its periodic boundary conditions calculation (PBC) analysis supported by X-ray diffraction studies. The frontier molecular orbital (HOMO, LUMO) analysis describes charge distribution and stability of the molecule which concluded that nucleophilic substitution is more preferred and the mullikan charge analysis also confirmed the same. Further the title compound showed an inhibitory action at d(TCCCCC), an intermolecular i-motif sequence, hence molecular docking study suggested the inhibitory activity of the compound at these junction.

Bond compressibility and bond Grüneisen parameters of CdTe

NASA Astrophysics Data System (ADS)

Fornasini, P.; Grisenti, R.; Irifune, T.; Shinmei, T.; Mathon, O.; Pascarelli, S.; Rosa, A. D.

2018-06-01

Extended x-ray absorption fine structure (EXAFS) at the Cd K edge and diffraction patterns have been measured on CdTe as a function of pressure from 100 kPa (1 bar) to 5 GPa using a cell with nano-polycrystalline diamond anvils and an x-ray focussing scanning spectrometer. Three phases—zincblende (ZB), mixed cinnabar-ZB and rocksalt (RS)—are well distinguished in different pressure intervals. The bond compressibility measured by EXAFS in the ZB phase is slightly smaller than the one measured by diffraction and decreases significantly faster when the pressure increases; the difference is attributed to the effect of relative vibrations perpendicular to the Cd–Te bond. The parallel mean square relative displacement (MSRD) decreases, the perpendicular MSRD increases when the pressure increases, leading to an increasing anisotropy of relative atomic vibrations. A constant-temperature bond Grüneisen parameter (GP) has been evaluated for the ZB phase and compared with the constant-pressure bond GP measured in a previous experiment; an attempt is made to connect the bond GPs measured by EXAFS and the more familiar thermodynamic GP and mode GPs; the comparisons suggest the inadequacy of the quasi-harmonic approximation to deal with the local vibrational properties sampled by EXAFS.

Spectroscopic (FT-IR, FT-Raman, NMR and UV-Visible) and quantum chemical studies of molecular geometry, Frontier molecular orbital, NLO, NBO and thermodynamic properties of salicylic acid.

PubMed

Suresh, S; Gunasekaran, S; Srinivasan, S

2014-11-11

The solid phase FT-IR and FT-Raman spectra of 2-hydroxybenzoic acid (salicylic acid) have been recorded in the region 4000-400 and 4000-100 cm(-1) respectively. The optimized molecular geometry and fundamental vibrational frequencies are interpreted with the aid of structure optimizations and normal coordinate force field calculations based on density functional theory (DFT) method and a comparative study between Hartree Fork (HF) method at 6-311++G(d,p) level basis set. The calculated harmonic vibrational frequencies are scaled and they are compared with experimentally obtained FT-IR and FT-Raman spectra. A detailed interpretation of the vibrational spectra of this compound has been made on the basis of the calculated potential energy distribution (PED). The time dependent DFT method is employed to predict its absorption energy and oscillator strength. The linear polarizability (α) and the first order hyper polarizability (β) values of the investigated molecule have been computed. The electronic properties, such as HOMO and LUMO energies, molecular electrostatic potential (MEP) are also performed. Stability of the molecule arising from hyper conjugative interaction, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. Published by Elsevier B.V.

Spectroscopic and DFT studies of flurbiprofen as dimer and its Cu(II) and Hg(II) complexes

NASA Astrophysics Data System (ADS)

Sagdinc, Seda; Pir, Hacer

2009-07-01

The vibrational study in the solid state of flurbiprofen and its Cu(II) and Hg(II) complexes was performed by IR and Raman spectroscopy. The changes observed between the IR and Raman spectra of the ligand and of the complexes allowed us to establish the coordination mode of the metal in both complexes. The comparative vibrational analysis of the free ligand and its complexes gave evidence that flurbiprofen binds metal (II) through the carboxylate oxygen. The fully optimized equilibrium structure of flurbiprofen and its metal complexes was obtained by density functional B3LYP method by using LanL2DZ and 6-31 G(d,p) basis sets. The harmonic vibrational frequencies, infrared intensities and Raman scattering activities of flurbiprofen were calculated by density functional B3LYP methods by using 6-31G(d,p) basis set. The scaled theoretical wavenumbers showed very good agreement with the experimental values. The electronic properties of the free molecule and its complexes were also performed at B3LYP/6-31G(d,p) level of theory. Detailed interpretations of the infrared and Raman spectra of flurbiprofen are reported. The UV-vis spectra of flurbiprofen and its metal complexes were also investigated in organic solvents.

Symplectic analysis of vertical random vibration for coupled vehicle track systems

NASA Astrophysics Data System (ADS)

Lu, F.; Kennedy, D.; Williams, F. W.; Lin, J. H.

2008-10-01

A computational model for random vibration analysis of vehicle-track systems is proposed and solutions use the pseudo excitation method (PEM) and the symplectic method. The vehicle is modelled as a mass, spring and damping system with 10 degrees of freedom (dofs) which consist of vertical and pitching motion for the vehicle body and its two bogies and vertical motion for the four wheelsets. The track is treated as an infinite Bernoulli-Euler beam connected to sleepers and hence to ballast and is regarded as a periodic structure. Linear springs couple the vehicle and the track. Hence, the coupled vehicle-track system has only 26 dofs. A fixed excitation model is used, i.e. the vehicle does not move along the track but instead the track irregularity profile moves backwards at the vehicle velocity. This irregularity is assumed to be a stationary random process. Random vibration theory is used to obtain the response power spectral densities (PSDs), by using PEM to transform this random multiexcitation problem into a deterministic harmonic excitation one and then applying symplectic solution methodology. Numerical results for an example include verification of the proposed method by comparing with finite element method (FEM) results; comparison between the present model and the traditional rigid track model and; discussion of the influences of track damping and vehicle velocity.

KOSMOS: a universal morph server for nucleic acids, proteins and their complexes.

PubMed

Seo, Sangjae; Kim, Moon Ki

2012-07-01

KOSMOS is the first online morph server to be able to address the structural dynamics of DNA/RNA, proteins and even their complexes, such as ribosomes. The key functions of KOSMOS are the harmonic and anharmonic analyses of macromolecules. In the harmonic analysis, normal mode analysis (NMA) based on an elastic network model (ENM) is performed, yielding vibrational modes and B-factor calculations, which provide insight into the potential biological functions of macromolecules based on their structural features. Anharmonic analysis involving elastic network interpolation (ENI) is used to generate plausible transition pathways between two given conformations by optimizing a topology-oriented cost function that guarantees a smooth transition without steric clashes. The quality of the computed pathways is evaluated based on their various facets, including topology, energy cost and compatibility with the NMA results. There are also two unique features of KOSMOS that distinguish it from other morph servers: (i) the versatility in the coarse-graining methods and (ii) the various connection rules in the ENM. The models enable us to analyze macromolecular dynamics with the maximum degrees of freedom by combining a variety of ENMs from full-atom to coarse-grained, backbone and hybrid models with one connection rule, such as distance-cutoff, number-cutoff or chemical-cutoff. KOSMOS is available at http://bioengineering.skku.ac.kr/kosmos.

A novel model of interaction between high frequency electromagnetic non-ionizing fields and microtubules viewed as coupled two-degrees of freedom harmonic oscillators.

PubMed

Caligiuri, Luigi Maxmilian

2015-01-01

The question regarding the potential biological and adverse health effects of non-ionizing electromagnetic fields on living organisms is of primary importance in biophysics and medicine. Despite the several experimental evidences showing such occurrence in a wide frequency range from extremely low frequency to microwaves, a definitive theoretical model able to explain a possible mechanism of interaction between electromagnetic fields and living matter, especially in the case of weak and very weak intensities, is still missing. In this paper it has been suggested a possible mechanism of interaction involving the resonant absorption of electromagnetic radiation by microtubules. To this aim these have been modeled as non-dissipative forced harmonic oscillators characterized by two coupled "macroscopic" degrees of freedom, respectively describing longitudinal and transversal vibrations induced by the electromagnetic field. We have shown that the proposed model, although at a preliminary stage, is able to explain the ability of even weak electromagnetic radiating electromagnetic fields to transfer high quantities of energy to living systems by means of a resonant mechanism, so capable to easily damage microtubules structure.

Quantum dynamics of a plane pendulum

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

Leibscher, Monika; Schmidt, Burkhard

A semianalytical approach to the quantum dynamics of a plane pendulum is developed, based on Mathieu functions which appear as stationary wave functions. The time-dependent Schroedinger equation is solved for pendular analogs of coherent and squeezed states of a harmonic oscillator, induced by instantaneous changes of the periodic potential energy function. Coherent pendular states are discussed between the harmonic limit for small displacements and the inverted pendulum limit, while squeezed pendular states are shown to interpolate between vibrational and free rotational motion. In the latter case, full and fractional revivals as well as spatiotemporal structures in the time evolution ofmore » the probability densities (quantum carpets) are quantitatively analyzed. Corresponding expressions for the mean orientation are derived in terms of Mathieu functions in time. For periodic double well potentials, different revival schemes, and different quantum carpets are found for the even and odd initial states forming the ground tunneling doublet. Time evolution of the mean alignment allows the separation of states with different parity. Implications for external (rotational) and internal (torsional) motion of molecules induced by intense laser fields are discussed.« less

Forced Vibration Analysis of a Multidegree Impact Vibrator

NASA Astrophysics Data System (ADS)

Pun, D.; Lau, S. L.; Law, S. S.; Cao, D. Q.

1998-06-01

The dynamics of a multidegree impact vibrator subject to harmonic loading is investigated. The system is represented by a lumped mass model which hits and rebounds from a rigid wall during vibration. The periodic solution to the equations of motion withNforcing cycles andPimpacts is formulated. The variational equations and the resulting transition matrix for investigating local stability of the periodic solutions are derived. A two-degree-of-freedom example is analysed, and a variety of motion types are found. Chaotic windows are present between regions of periodic response, and at these boundariesN-Pmotions are prevalent. Low velocity impacts are evident at exciting frequencies away from the natural frequencies. Two basins of attraction are computed, and the sensitivity to initial conditions is noted. The quality of theN-Pmotion is discussed from an engineering application perspective.

Vibrational entropy of a protein: large differences between distinct conformations.

PubMed

Goethe, Martin; Fita, Ignacio; Rubi, J Miguel

2015-01-13

In this article, it is investigated whether vibrational entropy (VE) is an important contribution to the free energy of globular proteins at ambient conditions. VE represents the major configurational-entropy contribution of these proteins. By definition, it is an average of the configurational entropies of the protein within single minima of the energy landscape, weighted by their occupation probabilities. Its large part originates from thermal motion of flexible torsion angles giving rise to the finite peak widths observed in torsion angle distributions. While VE may affect the equilibrium properties of proteins, it is usually neglected in numerical calculations as its consideration is difficult. Moreover, it is sometimes believed that all well-packed conformations of a globular protein have similar VE anyway. Here, we measure explicitly the VE for six different conformations from simulation data of a test protein. Estimates are obtained using the quasi-harmonic approximation for three coordinate sets, Cartesian, bond-angle-torsion (BAT), and a new set termed rotamer-degeneracy lifted BAT coordinates by us. The new set gives improved estimates as it overcomes a known shortcoming of the quasi-harmonic approximation caused by multiply populated rotamer states, and it may serve for VE estimation of macromolecules in a very general context. The obtained VE values depend considerably on the type of coordinates used. However, for all coordinate sets we find large entropy differences between the conformations, of the order of the overall stability of the protein. This result may have important implications on the choice of free energy expressions used in software for protein structure prediction, protein design, and NMR refinement.

Proton affinity of methyl nitrate - Less than proton affinity of nitric acid

NASA Technical Reports Server (NTRS)

Lee, Timothy J.; Rice, Julia E.

1992-01-01

Several state-of-the-art ab initio quantum mechanical methods were used to investigate the equilibrium structure, dipole moments, harmonic vibrational frequencies, and IR intensities of methyl nitrate, methanol, and several structures of protonated methyl nitrate, using the same theoretical methods as in an earlier study (Lee and Rice, 1992) of nitric acid. The ab initio results for methyl nitrate and methanol were found to be in good agreement with available experimental data. The proton affinity (PA) of methyl nitrate was calculated to be 176.9 +/-5 kcal/mol, in excellent agreement with the experimental value 176 kcal/mol obtained by Attina et al. (1987) and less than the PA value of nitric acid. An explanation of the discrepancy of the present results with those of an earlier study on protonated nitric acid is proposed.

Probing and controlling terahertz-driven structural dynamics with surface sensitivity

DOE PAGES

Bowlan, Pamela Renee; Bowlan, J.; Trugman, S. A.; ...

2017-03-17

Intense, single-cycle terahertz (THz) pulses are powerful tools to understand and control material properties through low-energy resonances, such as phonons. Combining this with optical second harmonic generation (SHG) makes it possible to observe the resulting ultrafast structural changes with surface sensitivity. This makes SHG an ideal method to probe phonon dynamics in topological insulators (TI), materials with unique surface transport properties. Here, we resonantly excite a phonon mode in the TI Bi 2Se 3with THz pulses and use SHG to separate the resulting symmetry changes at the surface from the bulk. Furthermore, we coherently control the lattice vibrations with amore » pair of THz pulses. Lastly, our work demonstrates a versatile, table-top tool to probe and control phonon dynamics in a range of systems, particularly at surfaces and interfaces.« less

Rolling Bearing Fault Diagnosis Based on an Improved HTT Transform

PubMed Central

Tang, Guiji; Tian, Tian; Zhou, Chong

2018-01-01

When rolling bearing failure occurs, vibration signals generally contain different signal components, such as impulsive fault feature signals, background noise and harmonic interference signals. One of the most challenging aspects of rolling bearing fault diagnosis is how to inhibit noise and harmonic interference signals, while enhancing impulsive fault feature signals. This paper presents a novel bearing fault diagnosis method, namely an improved Hilbert time–time (IHTT) transform, by combining a Hilbert time–time (HTT) transform with principal component analysis (PCA). Firstly, the HTT transform was performed on vibration signals to derive a HTT transform matrix. Then, PCA was employed to de-noise the HTT transform matrix in order to improve the robustness of the HTT transform. Finally, the diagonal time series of the de-noised HTT transform matrix was extracted as the enhanced impulsive fault feature signal and the contained fault characteristic information was identified through further analyses of amplitude and envelope spectrums. Both simulated and experimental analyses validated the superiority of the presented method for detecting bearing failures. PMID:29662013

Non-Linear Steady State Vibrations of Beams Excited by Vortex Shedding

NASA Astrophysics Data System (ADS)

LEWANDOWSKI, R.

2002-05-01

In this paper the non-linear vibrations of beams excited by vortex-shedding are considered. In particular, the steady state responses of beams near the synchronization region are taken into account. The main aerodynamic properties of wind are described by using the semi-empirical model proposed by Hartlen and Currie. The finite element method and the strip method are used to formulate the equation of motion of the system treated. The harmonic balance method is adopted to derive the amplitude equations. These equations are solved with the help of the continuation method which is very convenient to perform the parametric studies of the problem and to determine the response curve in the synchronization region. Moreover, the equations of motion are also integrated using the Newmark method. The results of calculations of several example problems are also shown to confirm the efficiency and accuracy of the presented method. The results obtained by the harmonic balance method and by the Newmark methods are in good agreement with each other.

Post-capture vibration suppression of spacecraft via a bio-inspired isolation system

NASA Astrophysics Data System (ADS)

Dai, Honghua; Jing, Xingjian; Wang, Yu; Yue, Xiaokui; Yuan, Jianping

2018-05-01

Inspired by the smooth motions of a running kangaroo, a bio-inspired quadrilateral shape (BIQS) structure is proposed to suppress the vibrations of a free-floating spacecraft subject to periodic or impulsive forces, which may be encountered during on-orbit servicing missions. In particular, the BIQS structure is installed between the satellite platform and the capture mechanism. The dynamical model of the BIQS isolation system, i.e. a BIQS structure connecting the platform and the capture mechanism at each side, is established by Lagrange's equations to simulate the post-capture dynamical responses. The BIQS system suffering an impulsive force is dealt with by means of a modified version of Lagrange's equations. Furthermore, the classical harmonic balance method is used to solve the nonlinear dynamical system subject to periodic forces, while for the case under impulsive forces the numerical integration method is adopted. Due to the weightless environment in space, the present BIQS system is essentially an under-constrained dynamical system with one of its natural frequencies being identical to zero. The effects of system parameters, such as the number of layers in BIQS, stiffness, assembly angle, rod length, damping coefficient, masses of satellite platform and capture mechanism, on the isolation performance of the present system are thoroughly investigated. In addition, comparisons between the isolation performances of the presently proposed BIQS isolator and the conventional spring-mass-damper (SMD) isolator are conducted to demonstrate the advantages of the present isolator. Numerical simulations show that the BIQS system has a much better performance than the SMD system under either periodic or impulsive forces. Overall, the present BIQS isolator offers a highly efficient passive way for vibration suppressions of free-floating spacecraft.

Dynamics of crystalline acetanilide: Analysis using neutron scattering and computer simulation

NASA Astrophysics Data System (ADS)

Hayward, R. L.; Middendorf, H. D.; Wanderlingh, U.; Smith, J. C.

1995-04-01

The unusual temperature dependence of several optical spectroscopic vibrational bands in crystalline acetanilide has been interpreted as providing evidence for dynamic localization. Here we examine the vibrational dynamics of crystalline acetanilide over a spectral range of ˜20-4000 cm-1 using incoherent neutron scattering experiments, phonon normal mode calculations and molecular dynamics simulations. A molecular mechanics energy function is parametrized and used to perform the normal mode analyses in the full configurational space of the crystal i.e., including the intramolecular and intermolecular degrees of freedom. One- and multiphonon incoherent inelastic neutron scattering intensities are calculated from harmonic analyses in the first Brillouin zone and compared with the experimental data presented here. Phonon dispersion relations and mean-square atomic displacements are derived from the harmonic model and compared with data derived from coherent inelastic neutron scattering and neutron and x-ray diffraction. To examine the temperature effects on the vibrations the full, anharmonic potential function is used in molecular dynamics simulations of the crystal at 80, 140, and 300 K. Several, but not all, of the spectral features calculated from the molecular dynamics simulations exhibit temperature-dependent behavior in agreement with experiment. The significance of the results for the interpretation of the optical spectroscopic results and possible improvements to the model are discussed.

Experimental IR and Raman spectra and quantum chemical studies of molecular structures, conformers and vibrational characteristics of L-ascorbic acid and its anion and cation

NASA Astrophysics Data System (ADS)

Yadav, R. A.; Rani, P.; Kumar, M.; Singh, R.; Singh, Priyanka; Singh, N. P.

2011-12-01

IR and spectra of the L-ascorbic acid ( L-AA) also known as vitamin C have been recorded in the region 4000-50 cm -1. In order to make vibrational assignments of the observed IR and Raman bands computations were carried out by employing the RHF and DFT methods to calculate the molecular geometries and harmonic vibrational frequencies along with other related parameters for the neutral L-AA and its singly charged anionic ( L-AA -) and cationic ( L-AA +) species. Significant changes have been found for different characteristics of a number of vibrational modes. The four ν(O-H) modes of the L-AA molecule are found in the order ν(O 9-H 10) > ν(O 19-H 20) > ν(O 7-H 8) > ν(O 14-H 15) which could be due to complexity of hydrogen bonding in the lactone ring and the side chain. The C dbnd O stretching wavenumber ( ν46) decreases by 151 cm -1 in going from the neutral to the anionic species whereas it increases by 151 cm -1 in going from the anionic to the cationic species. The anionic radicals have less kinetic stabilities and high chemical reactivity as compared to the neutral molecule. It is found that the cationic radical of L-AA is kinetically least stable and chemically most reactive as compared to its neutral and anionic species.

Nuclear quantum many-body dynamics. From collective vibrations to heavy-ion collisions

NASA Astrophysics Data System (ADS)

Simenel, Cédric

2012-11-01

A summary of recent researches on nuclear dynamics with realistic microscopic quantum approaches is presented. The Balian-Vénéroni variational principle is used to derive the time-dependent Hartree-Fock (TDHF) equation describing the dynamics at the mean-field level, as well as an extension including small-amplitude quantum fluctuations which is equivalent to the time-dependent random-phase approximation (TDRPA). Such formalisms as well as their practical implementation in the nuclear physics framework with modern three-dimensional codes are discussed. Recent applications to nuclear dynamics, from collective vibrations to heavy-ion collisions are presented. Particular attention is devoted to the interplay between collective motions and internal degrees of freedom. For instance, the harmonic nature of collective vibrations is questioned. Nuclei are also known to exhibit superfluidity due to pairing residual interaction. Extensions of the theoretical approach to study such pairing vibrations are now available. Large amplitude collective motions are investigated in the framework of heavy-ion collisions leading, for instance, to the formation of a compound system. How fusion is affected by the internal structure of the collision partners, such as their deformation, is discussed. Other mechanisms in competition with fusion, and responsible for the formation of fragments which differ from the entrance channel (transfer reactions, deep-inelastic collisions, and quasi-fission) are investigated. Finally, studies of actinide collisions forming, during very short times of few zeptoseconds, the heaviest nuclear systems available on Earth, are presented.

Molecular structure, vibrational spectroscopic (FT-IR, FT-Raman), UV-vis spectra, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis, thermodynamic properties of benzophenone 2,4-dicarboxylic acid by ab initio HF and density functional method

NASA Astrophysics Data System (ADS)

Chaitanya, K.

2012-02-01

The FT-IR (4000-450 cm -1) and FT-Raman spectra (3500-100 cm -1) of benzophenone 2,4-dicarboxylic acid (2,4-BDA) have been recorded in the condensed state. Density functional theory calculation with B3LYP/6-31G(d,p) basis set have been used to determine ground state molecular geometries (bond lengths and bond angles), harmonic vibrational frequencies, infrared intensities, Raman activities and bonding features of the title compounds. The assignments of the vibrational spectra have been carried out with the help of normal co-ordinate analysis (NCA) following the scaled quantum mechanical force field (SQMFF) methodology. The first order hyperpolarizability ( β0) and related properties ( β, α0 and Δ α) of 2,4-BDA is calculated using HF/6-31G(d,p) method on the finite-field approach. The stability of molecule has been analyzed by using NBO analysis. The calculated first hyperpolarizability shows that the molecule is an attractive molecule for future applications in non-linear optics. The calculated HOMO and LUMO energies show that charge transfer occurs within these molecules. Mulliken population analysis on atomic charges is also calculated. Because of vibrational analyses, the thermodynamic properties of the title compound at different temperatures have been calculated. Finally, the UV-vis spectra and electronic absorption properties were explained and illustrated from the frontier molecular orbitals.

Structural and vibrational spectroscopic studies on charge transfer and ionic hydrogen bonding interactions of melaminium benzoate dihydrate

NASA Astrophysics Data System (ADS)

Kanagathara, N.; Marchewka, M. K.; Drozd, M.; Gunasekaran, S.; Rajakumar, P. R.; Anbalagan, G.

2015-06-01

Single crystals of melaminium benzoate dihydrate (MBDH) have been grown from aqueous solution by the slow solvent evaporation method at room temperature. Crystalline nature of the grown crystal has been confirmed by X-ray powder diffraction studies. The optimized geometry, frequency and intensity of the vibrational bands of MBDH were obtained by the Hartree-Fock and density functional theory using B3LYP/cam-B3LYP with 6-311++G(d,p) basis set. The harmonic vibrational frequencies were calculated and the scaled values have been compared with the experimental FT-IR and FT-Raman spectral values. The obtained vibrational wavenumbers and optimized geometric parameters are found to be in good agreement with the experimental data. UV-Visible spectrum was recorded in the region 200-400 nm and the electronic properties, HOMO-LUMO energies and other related electronic parameters are calculated. The isotropic chemical shifts computed by 1H and 13C NMR analysis also show good agreement with experimental observation. Natural bond orbital (NBO) analysis has been performed on MBDH compound to analyze the stability of the molecule arising from hyperconjugative interactions and charge delocalization. Molecular electrostatic potential surface (MEP) has also been performed by DFT/cam-B3LYP method with 6-311++G(d,p) basis set. Differential scanning calorimetric measurements performed on the powder sample indicate the phase transition point approximately at 368 and 358 K for heating and cooling, respectively.

Structural and vibrational spectroscopic studies on charge transfer and ionic hydrogen bonding interactions of melaminium benzoate dihydrate.

PubMed

Kanagathara, N; Marchewka, M K; Drozd, M; Gunasekaran, S; Rajakumar, P R; Anbalagan, G

2015-06-15

Single crystals of melaminium benzoate dihydrate (MBDH) have been grown from aqueous solution by the slow solvent evaporation method at room temperature. Crystalline nature of the grown crystal has been confirmed by X-ray powder diffraction studies. The optimized geometry, frequency and intensity of the vibrational bands of MBDH were obtained by the Hartree-Fock and density functional theory using B3LYP/cam-B3LYP with 6-311++G(d,p) basis set. The harmonic vibrational frequencies were calculated and the scaled values have been compared with the experimental FT-IR and FT-Raman spectral values. The obtained vibrational wavenumbers and optimized geometric parameters are found to be in good agreement with the experimental data. UV-Visible spectrum was recorded in the region 200-400 nm and the electronic properties, HOMO-LUMO energies and other related electronic parameters are calculated. The isotropic chemical shifts computed by (1)H and (13)C NMR analysis also show good agreement with experimental observation. Natural bond orbital (NBO) analysis has been performed on MBDH compound to analyze the stability of the molecule arising from hyperconjugative interactions and charge delocalization. Molecular electrostatic potential surface (MEP) has also been performed by DFT/cam-B3LYP method with 6-311++G(d,p) basis set. Differential scanning calorimetric measurements performed on the powder sample indicate the phase transition point approximately at 368 and 358K for heating and cooling, respectively. Copyright © 2015 Elsevier B.V. All rights reserved.

Degree of dispersion monitoring by ultrasonic transmission technique and excitation of the transducer's harmonics

NASA Astrophysics Data System (ADS)

Schober, G.; Heidemeyer, P.; Kretschmer, K.; Bastian, M.; Hochrein, T.

2014-05-01

The degree of dispersion of filled polymer compounds is an important quality parameter for various applications. For instance, there is an influence on the chroma in pigment colored plastics or on the mechanical properties of filled or reinforced compounds. Most of the commonly used offline methods are work-intensive and time-consuming. Moreover, they do not allow an all-over process monitoring. In contrast, the ultrasonic technique represents a suitable robust and process-capable inline method. Here, we present inline ultrasonic measurements on polymer melts with a fundamental frequency of 1 MHz during compounding. In order to extend the frequency range we additionally excite the fundamental and the odd harmonics vibrations at 3 and 5 MHz. The measurements were carried out on a compound consisting of polypropylene and calcium carbonate. For the simulation of agglomerates calcium carbonate with a larger particle size was added with various rates. The total filler content was kept constant. The frequency selective analysis shows a linear correlation between the normalized extinction and the rate of agglomerates simulated by the coarser filler. Further experiments with different types of glass beads with a well-defined particle size verify these results. A clear correlation between the normalized extinction and the glass bead size as well as a higher damping with increasing frequency corresponds to the theoretical assumption. In summary the dispersion quality can be monitored inline by the ultrasonic technique. The excitation of the ultrasonic transducer's harmonics generates more information about the material as the usage of the pure harmonic vibration.

Combined inelastic neutron scattering and solid state DFT study of dynamics of hydrogen atoms in trioctahedral 1M phlogopite

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

Smrčok, Ľubomír; Kolesnikov, Alexander I; Rieder, Milan

2012-01-01

Inelastic neutron scattering (INS) was used to study vibrational dynamics of the hydrogen atoms in natural trioctahedral phlogopite, K0.93Na0.03(Mg2.47Fe0.22Al0.16Fe0.04Tl0.06)[Si2.84Al1.16]O10OH1.71F0.28Cl0.01, within the 50-1000 cm-1 energy range. The INS spectra collected using direct geometry spectrometer SEQUOIA at ORNL were interpreted by means of the solid-state DFT calculations covering both normal mode analysis and molecular dynamics. To optimize the structure and to calculate the vibrational modes under harmonic approximation both a hybrid PBE0 and the AM05 functional were used, while the molecular dynamics calculations (60ps/1fs) were performed only with the computationally less-demanding AM05 functional. The main contributions to the dominant band within ~750-550more » cm-1 are symmetric and antisymmetric Mg-O-H bending modes, overlapping with the skeletal stretching and bending modes causing weaker secondary movements of H atoms of inner hydroxyl groups. Signatures of the Mg-O-H bending modes appear down to ~400 cm-1, where a region of octahedra deformation modes starts. These deformations cause just shallow movements of the hydrogen atoms and are mirrored by the modes with close vibrational energies. The region from ~330 cm-1 down to the low energy end of the spectrum portrays induced vibrations of the H atoms caused by deformation of individual polyhedra, translational vibrations of the parts of the 2:1 layer relative one to another, and librational and translational vibrations of the layer. The main difference between the INS spectrum of dioctahedral Al-muscovite and trioctahedral Mg-phlogopite is that the Mg-O-H modes are all assigned to in-plane vibrations of the respective hydrogen atoms.« less

Combined inelastic neutron scattering and solid-state DFT study of dynamics of hydrogen atoms in trioctahedral 1 M phlogopite

NASA Astrophysics Data System (ADS)

Smrčok, L'ubomír; Kolesnikov, Alexander I.; Rieder, Milan

2012-10-01

Inelastic neutron scattering (INS) was used to study the vibrational dynamics of the hydrogen atoms in natural trioctahedral phlogopite, K0.93Na0.03(Mg2.47Fe0.22Al0.16Fe0.04Tl0.06)[Si2.84Al1.16]O10OH1.71F0.28Cl0.01, within the 50-1,000 cm-1 energy range. The INS spectra collected using direct geometry spectrometer SEQUOIA (ORNL) were interpreted by means of the solid-state DFT calculations covering both normal mode analysis and molecular dynamics. To optimize the structure and to calculate the vibrational modes under harmonic approximation, both a hybrid PBE0 and the AM05 functional were used, while the molecular dynamics calculations (60 ps/1 fs) were performed only with the computationally less-demanding AM05 functional. The main contributions to the dominant band within ~750-550 cm-1 are symmetric and antisymmetric Mg-O-H bending modes, overlapping with the skeletal stretching and bending modes causing weaker secondary movements of H atoms of inner hydroxyl groups. Signatures of the Mg-O-H bending modes appear down to ~400 cm-1, where a region of octahedra deformation modes starts. These deformations cause just shallow movements of the hydrogen atoms and are mirrored by the modes with close vibrational energies. The region from ~330 cm-1 down to the low-energy end of the spectrum portrays induced vibrations of the H atoms caused by deformation of individual polyhedra, translational vibrations of the parts of the 2:1 layer relative one to another, and librational and translational vibrations of the layer. The main difference between the INS spectrum of dioctahedral Al-muscovite and trioctahedral Mg-phlogopite is that the Mg-O-H modes are all assigned to in-plane vibrations of the respective hydrogen atoms.

Simple wave drivers: electric toothbrush, shaver and razor

NASA Astrophysics Data System (ADS)

Kağan Temiz, Burak; Yavuz, Ahmet

2018-05-01

This study was conducted to develop simple and low-cost wave drivers that can be used in experiments on string waves. These wave drivers were made using a toothbrush (Oral-B Vitality), an electric shaver (Braun 7505) and a razor (Gillette Fusion Proglide Power). A common feature of all of these product is that they have vibration motors. In the experiments, string waves were generated by transferring these vibrations to a stretched string. By changing the tightness and length of the string, standing waves were generated, and various harmonics were observed.

Free and forced vibrations of an eccentrically rotating string on a viscoelastic foundation

NASA Astrophysics Data System (ADS)

Soedel, S. M.; Soedel, W.

1989-12-01

Equations of motion of an eccentrically rotating cord on a viscoelastic foundation, derived by way of Hamilton's principle, are solved for free and forced vibrations. The natural frequencies during rotation are bifurcations of the stationary string values. The natural modes are complex and can be interpreted as mode pairs spinning with and against the string rotation. The general forced solution is expanded in terms of these complex modes. Results are given for an example of steady state harmonic response because of its practical significance to aircraft or automobile tire design.

Neutron spectroscopy of γ manganese hydride

NASA Astrophysics Data System (ADS)

Antonov, V. E.; Cornell, K.; Dorner, B.; Fedotov, V. K.; Grosse, G.; Kolesnikov, A. I.; Wagner, F. E.; Wipf, H.

2000-02-01

The vibrational spectrum of fcc γ-MnH 0.41 synthesized under high pressure of gaseous hydrogen was studied by inelastic neutron scattering at 2 K in the range of energy transfers from 25 to 400 meV. The fundamental band of optical hydrogen vibrations consists of a peak at 111 meV with a broad shoulder towards higher energies, which extends up to about 140 meV. At higher energy transfers, the spectrum originates from multiphonon neutron scattering and exhibits approximately harmonic behaviour. The results are compared with the available data for other metal hydrides.

Ab initio simulations of iron-nickel alloys at Earth's core conditions

NASA Astrophysics Data System (ADS)

Côté, Alexander S.; Vočadlo, Lidunka; Brodholt, John P.

2012-09-01

We report ab initio density functional theory calculations on iron-nickel (FeNi) alloys at conditions representative of the Earth's inner core. We test different concentrations of Ni, up to ∼39 wt% using ab initio lattice dynamics, and investigate the thermodynamic and vibrational stability of the three candidate crystal structures (bcc, hcp and fcc). First of all, at inner core pressures, we find that pure Fe transforms from the hcp to the fcc phase at around 6000 K. Secondly, in agreement with low pressure experiments on Fe-Ni alloys, we find the fcc structure is stabilised by the incorporation of Ni under core pressures and temperatures. Our results show that the fcc structure may, therefore, be stable under core conditions depending on the temperature in the inner core and the Ni content. Lastly, we find that within the quasi-harmonic approximation, there is no stability field for FeNi alloys in the bcc structure under core conditions.

A Novel Method to Reconstruct the Force Curve by Higher Harmonics of the First Two Flexural Modes in Frequency Modulation Atomic Force Microscope (FM-AFM).

PubMed

Zhang, Suoxin; Qian, Jianqiang; Li, Yingzi; Zhang, Yingxu; Wang, Zhenyu

2018-06-04

Atomic force microscope (AFM) is an idealized tool to measure the physical and chemical properties of the sample surfaces by reconstructing the force curve, which is of great significance to materials science, biology, and medicine science. Frequency modulation atomic force microscope (FM-AFM) collects the frequency shift as feedback thus having high force sensitivity and it accomplishes a true noncontact mode, which means great potential in biological sample detection field. However, it is a challenge to establish the relationship between the cantilever properties observed in practice and the tip-sample interaction theoretically. Moreover, there is no existing method to reconstruct the force curve in FM-AFM combining the higher harmonics and the higher flexural modes. This paper proposes a novel method that a full force curve can be reconstructed by any order higher harmonics of the first two flexural modes under any vibration amplitude in FM-AFM. Moreover, in the small amplitude regime, short range forces are reconstructed more accurately by higher harmonics analysis compared with fundamental harmonics using the Sader-Jarvis formula.

Nonlinear acoustics and honeycomb materials

NASA Astrophysics Data System (ADS)

Thompson, D. O.

2012-05-01

The scope of research activity that Bruce Thompson embraced was very large. In this talk three different research topics that the author shared with Bruce are reviewed. They represent Bruce's introduction to NDE and include nonlinear acoustics, nondestructive measurements of adhesive bond strengths in honeycomb panels, and studies of flexural wave dispersion in honeycomb materials. In the first of these, four harmonics of a 30 Mhz finite amplitude wave were measured for both fused silica and aluminum single crystals with varying lengths and amounts of cold work using a capacity microphone with heterodyne receiver with a flat frequency response from 30 to 250 Mhz. The results for fused silica with no dislocation structure could be described by a model due to Fubini, originally developed for gases, that depends upon only the second and third order elastic constants and not the fourth and higher order constants. The same was not true for the aluminum with dislocation structures. These results raised some questions about models for harmonic generation in materials with dislocations. In the second topic, experiments were made to determine the adhesive bond strengths of honeycomb panels using the vibrational response of the panels (Chladni figures). The results showed that both the damping characteristics of panel vibrations as a whole and velocity of propagation of elastic waves that travel along the surface and sample the bondline can be correlated with destructively determined bond strengths. Finally, the phase velocity of flexural waves traveling along a 1-inch honeycomb sandwich panel was determined from 170 Hz to 50 Khz, ranging from 2.2×104 cm/sec at the low end to 1.18×105 cm/sec at 40 Khz. The dispersion arises from the finite thickness of the panel and agreed with the results of continuum models for the honeycomb. Above 40 Khz, this was not the case. The paper concludes with a tribute to Bruce for his many wonderful contributions and lessons beyond his technical legacy for all of us.

Vibrational analysis of 4-chloro-3-nitrobenzonitrile by quantum chemical calculations.

PubMed

Sert, Yusuf; Çırak, Çağrı; Ucun, Fatih

2013-04-15

In the present study, the experimental and theoretical harmonic and anharmonic vibrational frequencies of 4-chloro-3-nitrobenzonitrile were investigated. The experimental FT-IR (400-4000 cm(-1)) and μ-Raman spectra (100-4000 cm(-1)) of the molecule in the solid phase were recorded. Theoretical vibrational frequencies and geometric parameters (bond lengths and bond angles) were calculated using ab initio Hartree Fock (HF), density functional B3LYP and M06-2X methods with 6-311++G(d,p) basis set by Gaussian 09 W program, for the first time. The assignments of the vibrational frequencies were performed by potential energy distribution (PED) analysis by using VEDA 4 program. The theoretical optimized geometric parameters and vibrational frequencies were compared with the corresponding experimental data, and they were seen to be in a good agreement with each other. Also, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies were found. Copyright © 2013 Elsevier B.V. All rights reserved.

Vibrational corrections to the second hyperpolarizabilities of Al{sub n}P{sub n} clusters

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

Feitoza, Luan; Instituto Federal de Brasília–IFB, Campus Planaltina, 73380-900 Brasília, DF; Silveira, Orlando

2015-12-14

In this work, we report results of vibrational corrections to the second hyperpolarizabilities of Al{sub 2}P{sub 2}, Al{sub 3}P{sub 3}, Al{sub 4}P{sub 4}, Al{sub 6}P{sub 6}, and Al{sub 9}P{sub 9} clusters. The vibrational corrections were calculated through the perturbation theoretic method of Bishop and Kirtman and also using a variational methodology at the second order Møller-Plesset perturbation theory level with the aug-cc-pVDZ basis set. Results show that the vibrational corrections are important, accounting for more than half of the corresponding electronic second hyperpolarizabilities at the static limit. Comparisons between results obtained through both methods show very good agreements for themore » terms [α{sup 2}] and [μβ] but significant differences for the term [μ{sup 2}α]. Dynamic vibrational corrections to the second hyperpolarizabilities related to the dc-second harmonic generation, intensity dependent refractive index, and dc-Kerr nonlinear optical processes are also reported.« less

Finite element modelling to assess the effect of surface mounted piezoelectric patch size on vibration response of a hybrid beam

NASA Astrophysics Data System (ADS)

Rahman, N.; Alam, M. N.

2018-02-01

Vibration response analysis of a hybrid beam with surface mounted patch piezoelectric layer is presented in this work. A one dimensional finite element (1D-FE) model based on efficient layerwise (zigzag) theory is used for the analysis. The beam element has eight mechanical and a variable number of electrical degrees of freedom. The beams are also modelled in 2D-FE (ABAQUS) using a plane stress piezoelectric quadrilateral element for piezo layers and a plane stress quadrilateral element for the elastic layers of hybrid beams. Results are presented to assess the effect of size of piezoelectric patch layer on the free and forced vibration responses of thin and moderately thick beams under clamped-free and clamped-clamped configurations. The beams are subjected to unit step loading and harmonic loading to obtain the forced vibration responses. The vibration control using in phase actuation potential on piezoelectric patches is also studied. The 1D-FE results are compared with the 2D-FE results.

Removal of Stationary Sinusoidal Noise from Random Vibration Signals.

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

Johnson, Brian; Cap, Jerome S.

In random vibration environments, sinusoidal line noise may appear in the vibration signal and can affect analysis of the resulting data. We studied two methods which remove stationary sine tones from random noise: a matrix inversion algorithm and a chirp-z transform algorithm. In addition, we developed new methods to determine the frequency of the tonal noise. The results show that both of the removal methods can eliminate sine tones in prefabricated random vibration data when the sine-to-random ratio is at least 0.25. For smaller ratios down to 0.02 only the matrix inversion technique can remove the tones, but the metricsmore » to evaluate its effectiveness also degrade. We also found that using fast Fourier transforms best identified the tonal noise, and determined that band-pass-filtering the signals prior to the process improved sine removal. When applied to actual vibration test data, the methods were not as effective at removing harmonic tones, which we believe to be a result of mixed-phase sinusoidal noise.« less

Ab initio and DFT study of hydrogen bond interactions between ascorbic acid and dimethylsulfoxide based on FT-IR and FT-Raman spectra

NASA Astrophysics Data System (ADS)

Niazazari, Naser; Zatikyan, Ashkhen L.; Markarian, Shiraz A.

2013-06-01

The hydrogen bonding of 1:1 complexes formed between L-ascorbic acid (LAA) and dimethylsulfoxide (DMSO) has been studied by means of ab initio and density functional theory (DFT) calculations. Solutions of L-ascorbic acid (AA) in dimethylsulfoxide (DMSO) have been studied by means of both FT-IR (4000-220 cm-1) and FT-Raman spectroscopy. Ab initio Hartree-Fock (HF) and DFT methods have been used to determine the structure and energies of stable conformers of various types of L-AA/DMSO complexes in gas phase and solution. The basis sets 6-31++G∗∗ and 6-311+G∗ were used to describe the structure, energy, charges and vibrational frequencies of interacting complexes in the gas phase. The optimized geometric parameters and interaction energies for various complexes at different theories have been estimated. Binding energies have been corrected for basis set superposition error (BSSE) and harmonic vibrational frequencies of the structures have been calculated to obtain the stable forms of the complexes. The self-consistent reaction field (SCRF) has been used to calculate the effect of DMSO as the solvent on the geometry, energy and charges of complexes. The solvent effect has been studied using the Onsager models. It is shown that the polarity of the solvent plays an important role on the structures and relative stabilities of different complexes. The results obtained show that there is a satisfactory correlation between experimental and theoretical predictions.

High-throughput density-functional perturbation theory phonons for inorganic materials

NASA Astrophysics Data System (ADS)

Petretto, Guido; Dwaraknath, Shyam; P. C. Miranda, Henrique; Winston, Donald; Giantomassi, Matteo; van Setten, Michiel J.; Gonze, Xavier; Persson, Kristin A.; Hautier, Geoffroy; Rignanese, Gian-Marco

2018-05-01

The knowledge of the vibrational properties of a material is of key importance to understand physical phenomena such as thermal conductivity, superconductivity, and ferroelectricity among others. However, detailed experimental phonon spectra are available only for a limited number of materials, which hinders the large-scale analysis of vibrational properties and their derived quantities. In this work, we perform ab initio calculations of the full phonon dispersion and vibrational density of states for 1521 semiconductor compounds in the harmonic approximation based on density functional perturbation theory. The data is collected along with derived dielectric and thermodynamic properties. We present the procedure used to obtain the results, the details of the provided database and a validation based on the comparison with experimental data.

Effect of Split or Partial Electrodes on the Forced Vibrations of Bar-Type Piezoceramic Transducers

NASA Astrophysics Data System (ADS)

Karlash, V. L.

2016-09-01

The effect of a nonuniform electric load on the admittance and dynamic electromechanical coupling coefficient (EMCC) of energy converters is analyzed using, as examples, well-known problems of the forced vibrations of narrow piezoceramic plates with partial or split electrodes. It is shown that the antiphase excitation of vibrations can be effective to extract harmonics and to increase the operating frequencies of resonators. The presence of unelectroded sections can result in some increase in the EMCCof the principal resonance. If some electrodes are short-circuited, then odd and even longitudinal modes can be excited, which are absent when the electrodes are not split. The calculation of the stress state and admittance is in good agreement with experiments

Molecular Solid EOS based on Quasi-Harmonic Oscillator approximation for phonons

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

Menikoff, Ralph

2014-09-02

A complete equation of state (EOS) for a molecular solid is derived utilizing a Helmholtz free energy. Assuming that the solid is nonconducting, phonon excitations dominate the specific heat. Phonons are approximated as independent quasi-harmonic oscillators with vibrational frequencies depending on the specific volume. The model is suitable for calibrating an EOS based on isothermal compression data and infrared/Raman spectroscopy data from high pressure measurements utilizing a diamond anvil cell. In contrast to a Mie-Gruneisen EOS developed for an atomic solid, the specific heat and Gruneisen coefficient depend on both density and temperature.

Quantum chemical approach for condensed-phase thermochemistry (V): Development of rigid-body type harmonic solvation model

NASA Astrophysics Data System (ADS)

Tarumi, Moto; Nakai, Hiromi

2018-05-01

This letter proposes an approximate treatment of the harmonic solvation model (HSM) assuming the solute to be a rigid body (RB-HSM). The HSM method can appropriately estimate the Gibbs free energy for condensed phases even where an ideal gas model used by standard quantum chemical programs fails. The RB-HSM method eliminates calculations for intra-molecular vibrations in order to reduce the computational costs. Numerical assessments indicated that the RB-HSM method can evaluate entropies and internal energies with the same accuracy as the HSM method but with lower calculation costs.

Electronic conductance of a poly(p-phenylene)-like nanowire in the presence of thermal atomic vibrations

NASA Astrophysics Data System (ADS)

Shariati, Ashrafalsadat; Rabani, Hassan; Mardaani, Mohammad

2017-10-01

We present a theoretical method based on Green’s function technique and tight-binding approach as well as harmonic approximation in order to calculate the coherent electronic conductance of an extended poly(p-phenylene) oligomer in the presence of thermal atomic vibrations. We study two proposed mass-spring models for atomic vibrations: one, including rigid benzene rings connected to each other by vibrating bonds; and in another, the bonds along the oligomer vibrate even in the benzene rings. The electron-phonon (e-ph) interaction influences the electron hopping energies linearly with respect to atomic displacements. The model shows that the conductance spectra exhibit some new energy gaps in the presence of e-ph interaction even at zero temperature. The conductance is more affected by e-ph interaction when the atomic vibrations are supposed to be present in the benzene rings. At the edges of the band energy and central gap, the phonon-assisted phenomena can be observed. Generally, the increasing e-ph interaction strength as well as temperature destroys the electronic conductance especially in the resonance region.

The design of an energy harvesting device for prolonging the working time of DC equipment

NASA Astrophysics Data System (ADS)

Wen, Yayuan; Deng, Huaxia; Zhang, Jin; Yu, Liandong

2016-01-01

Energy harvesting (EH) derives from the idea of converting the ambient energy into electric energy, which can solve the problem of DC supply for some electronic equipment. PZT is a typical piezoelectric material of inorganic, which has been developed as EH devices to transfer ambient vibration energy into electric energy. However, these PZT devices require relatively violent excitation, and easy to be fatigue fracture under the resonance condition. In this paper, PVDF, which is a kind of soft piezoelectric polymer, is adopted for developing transducer. The PVDF devices are flexible and have longer life time than PZT devices under the harmonic environment. The EH researches are mainly focused on the development of energy transfer efficiency either by the mechanical structure of transducer or the improvement of circuit. However, the practicality and stability of the EH devices are important in the practical engineering applications. In this paper, a charge amplifier is introduced in the circuit in order to guarantee the stability of the battery charging under small ambient vibration conditions. The model of the mechanical structure of PVDF and the electric performance of circuit are developed. The experimental results and simulation show that the stability of battery charging is improved and the working time of DC equipment is prolonged.

Conformational stability, r(0) structural parameters, vibrational assignments and ab initio calculations of ethyldichlorophosphine.

PubMed

Darkhalil, Ikhlas D; Paquet, Charles; Waqas, Mohammad; Gounev, Todor K; Durig, James R

2015-02-05

Variable temperature (-60 to -100 °C) studies of ethyldichlorophosphine, CH3CH2PCl2, of the infrared spectra (4000-400 cm(-1)) dissolved in liquid xenon have been carried out. From these data, the two conformers have been identified and the enthalpy difference has been determined between the more stable trans conformer and the less stable gauche form to be 88±9 cm(-1) (1.04±0.11 kJ/mol). The percentage of abundance of the gauche conformer is estimated to be 57% at ambient temperature. The conformational stabilities have been predicted from ab initio calculations by utilizing many different basis sets up to aug-cc-pVTZ for both MP2(full) and density functional theory calculations by the B3LYP method. Vibrational assignments have been provided for both conformers which have been predicted by MP2(full)/6-31G(d) ab initio calculations to predict harmonic force fields, wavenumbers of the fundamentals, infrared intensities, Raman activities and depolarization ratios for both conformers. Estimated r0 structural parameters have been obtained from adjusted MP2(full)/6-311+G(d,p) calculations. The results are discussed and compared to the corresponding properties of some related molecules. Copyright © 2014 Elsevier B.V. All rights reserved.

Reconstruction of vibroacoustic responses of a highly nonspherical structure using Helmholtz equation least-squares method.

PubMed

Lu, Huancai; Wu, Sean F

2009-03-01

The vibroacoustic responses of a highly nonspherical vibrating object are reconstructed using Helmholtz equation least-squares (HELS) method. The objectives of this study are to examine the accuracy of reconstruction and the impacts of various parameters involved in reconstruction using HELS. The test object is a simply supported and baffled thin plate. The reason for selecting this object is that it represents a class of structures that cannot be exactly described by the spherical Hankel functions and spherical harmonics, which are taken as the basis functions in the HELS formulation, yet the analytic solutions to vibroacoustic responses of a baffled plate are readily available so the accuracy of reconstruction can be checked accurately. The input field acoustic pressures for reconstruction are generated by the Rayleigh integral. The reconstructed normal surface velocities are validated against the benchmark values, and the out-of-plane vibration patterns at several natural frequencies are compared with the natural modes of a simply supported plate. The impacts of various parameters such as number of measurement points, measurement distance, location of the origin of the coordinate system, microphone spacing, and ratio of measurement aperture size to the area of source surface of reconstruction on the resultant accuracy of reconstruction are examined.

The vibrational properties of the bee-killer imidacloprid insecticide: A molecular description

NASA Astrophysics Data System (ADS)

Moreira, Antônio A. G.; De Lima-Neto, Pedro; Caetano, Ewerton W. S.; Barroso-Neto, Ito L.; Freire, Valder N.

2017-10-01

The chemical imidacloprid belongs to the neonicotinoids insecticide class, widely used for insect pest control mainly for crop protection. However, imidacloprid is a non-selective agrochemical to the insects and it is able to kill the most important pollinators, the bees. The high toxicity of imidacloprid requires controlled release and continuous monitoring. For this purpose, high performance liquid chromatography (HPLC) is usually employed; infrared and Raman spectroscopy, however, are simple and viable techniques that can be adapted to portable devices for field application. In this communication, state-of-the-art quantum level simulations were used to predict the infrared and Raman spectra of the most stable conformer of imidacloprid. Four molecular geometries were investigated in vacuum and solvated within the Density Functional Theory (DFT) approach employing the hybrid meta functional M06-2X and the hybrid functional B3LYP. The M062X/PCM model proved to be the best to predict structural features, while the values of harmonic vibrational frequencies were predicted more accurately using the B3LYP functional.

FT-IR, FT-Raman spectra and DFT calculations of melaminium perchlorate monohydrate

NASA Astrophysics Data System (ADS)

Kanagathara, N.; Marchewka, M. K.; Drozd, M.; Renganathan, N. G.; Gunasekaran, S.; Anbalagan, G.

2013-08-01

Melaminium perchlorate monohydrate (MPM), an organic material has been synthesized by slow solvent evaporation method at room temperature. Powder X-ray diffraction analysis confirms that MPM crystal belongs to triclinic system with space group P-1. FTIR and FT Raman spectra are recorded at room temperature. Functional group assignment has been made for the melaminium cations and perchlorate anions. Vibrational spectra have also been discussed on the basis of quantum chemical density functional theory (DFT) calculations using Firefly (PC GAMESS) version 7.1 G. Vibrational frequencies are calculated and scaled values are compared with experimental values. The assignment of the bands has been made on the basis of the calculated PED. The Mulliken charges, HOMO-LUMO orbital energies are analyzed directly from Firefly program log files and graphically illustrated. HOMO-LUMO energy gap and other related molecular properties are also calculated. The theoretically constructed FT-IR and FT-Raman spectra of MPM coincide with the experimental one. The chemical structure of the compound has been established by 1H and 13C NMR spectra. No detectable signal was observed during powder test for second harmonic generation.

The effects of bell vibrations on the acoustic spectrum of the trumpet

NASA Astrophysics Data System (ADS)

Moore, Thomas R.

2003-04-01

The acoustic spectrum of a modern trumpet with the bell section heavily damped has been compared to the spectrum of the same instrument with the bell section left free to vibrate. The amplitude of vibration of the metal was measured in both cases and was shown to be significantly different between the two sets of measurements. Artificial lips were used to ensure consistency between trials. A significant change in the acoustic spectrum between the two cases is found, with the variation being largest in the lower harmonics where the relative power may change by as much as a factor of 2. It is shown that the changes can be explained by a variation in the viscous boundary layer that is attributable to the vibrating walls of the bell. [Work supported by a grant from the Jessie Ball duPont Fund.

Vibration Power Flow In A Constrained Layer Damping Cylindrical Shell

NASA Astrophysics Data System (ADS)

Wang, Yun; Zheng, Gangtie

2012-07-01

In this paper, the vibration power flow in a constrained layer damping (CLD) cylindrical shell using wave propagation approach is investigated. The dynamic equations of the shell are derived with the Hamilton principle in conjunction with the Donnell shell assumption. With these equations, the dynamic responses of the system under a line circumferential cosine harmonic exciting force is obtained by employing the Fourier transform and the residue theorem. The vibration power flows inputted to the system and transmitted along the shell axial direction are both studied. The results show that input power flow varies with driving frequency and circumferential mode order, and the constrained damping layer can obviously restrict the exciting force from inputting power flow into the base shell especially for a thicker viscoelastic layer, a thicker or stiffer constraining layer (CL), and a higher circumferential mode order, can rapidly attenuate the vibration power flow transmitted along the base shell axial direction.

Floating and Tether-Coupled Adhesion of Bacteria to Hydrophobic and Hydrophilic Surfaces

PubMed Central

2018-01-01

Models for bacterial adhesion to substratum surfaces all include uncertainty with respect to the (ir)reversibility of adhesion. In a model, based on vibrations exhibited by adhering bacteria parallel to a surface, adhesion was described as a result of reversible binding of multiple bacterial tethers that detach from and successively reattach to a surface, eventually making bacterial adhesion irreversible. Here, we use total internal reflection microscopy to determine whether adhering bacteria also exhibit variations over time in their perpendicular distance above surfaces. Streptococci with fibrillar surface tethers showed perpendicular vibrations with amplitudes of around 5 nm, regardless of surface hydrophobicity. Adhering, nonfibrillated streptococci vibrated with amplitudes around 20 nm above a hydrophobic surface. Amplitudes did not depend on ionic strength for either strain. Calculations of bacterial energies from their distances above the surfaces using the Boltzman equation showed that bacteria with fibrillar tethers vibrated as a harmonic oscillator. The energy of bacteria without fibrillar tethers varied with distance in a comparable fashion as the DLVO (Derjaguin, Landau, Verwey, and Overbeek)-interaction energy. Distance variations above the surface over time of bacteria with fibrillar tethers are suggested to be governed by the harmonic oscillations, allowed by elasticity of the tethers, piercing through the potential energy barrier. Bacteria without fibrillar tethers “float” above a surface in the secondary energy minimum, with their perpendicular displacement restricted by their thermal energy and the width of the secondary minimum. The distinction between “tether-coupled” and “floating” adhesion is new, and may have implications for bacterial detachment strategies. PMID:29649869

Harmonic template neurons in primate auditory cortex underlying complex sound processing

PubMed Central

Feng, Lei

2017-01-01

Harmonicity is a fundamental element of music, speech, and animal vocalizations. How the auditory system extracts harmonic structures embedded in complex sounds and uses them to form a coherent unitary entity is not fully understood. Despite the prevalence of sounds rich in harmonic structures in our everyday hearing environment, it has remained largely unknown what neural mechanisms are used by the primate auditory cortex to extract these biologically important acoustic structures. In this study, we discovered a unique class of harmonic template neurons in the core region of auditory cortex of a highly vocal New World primate, the common marmoset (Callithrix jacchus), across the entire hearing frequency range. Marmosets have a rich vocal repertoire and a similar hearing range to that of humans. Responses of these neurons show nonlinear facilitation to harmonic complex sounds over inharmonic sounds, selectivity for particular harmonic structures beyond two-tone combinations, and sensitivity to harmonic number and spectral regularity. Our findings suggest that the harmonic template neurons in auditory cortex may play an important role in processing sounds with harmonic structures, such as animal vocalizations, human speech, and music. PMID:28096341

State resolved vibrational relaxation modeling for strongly nonequilibrium flows

NASA Astrophysics Data System (ADS)

Boyd, Iain D.; Josyula, Eswar

2011-05-01

Vibrational relaxation is an important physical process in hypersonic flows. Activation of the vibrational mode affects the fundamental thermodynamic properties and finite rate relaxation can reduce the degree of dissociation of a gas. Low fidelity models of vibrational activation employ a relaxation time to capture the process at a macroscopic level. High fidelity, state-resolved models have been developed for use in continuum gas dynamics simulations based on computational fluid dynamics (CFD). By comparison, such models are not as common for use with the direct simulation Monte Carlo (DSMC) method. In this study, a high fidelity, state-resolved vibrational relaxation model is developed for the DSMC technique. The model is based on the forced harmonic oscillator approach in which multi-quantum transitions may become dominant at high temperature. Results obtained for integrated rate coefficients from the DSMC model are consistent with the corresponding CFD model. Comparison of relaxation results obtained with the high-fidelity DSMC model shows significantly less excitation of upper vibrational levels in comparison to the standard, lower fidelity DSMC vibrational relaxation model. Application of the new DSMC model to a Mach 7 normal shock wave in carbon monoxide provides better agreement with experimental measurements than the standard DSMC relaxation model.

First-Principles Study of the Structural, Optical, Dynamical and Thermodynamic Properties of BaZnO2 Under Pressure

NASA Astrophysics Data System (ADS)

Wang, Yi-Xian; Hu, Cui-E.; Chen, Yang-Mei; Cheng, Yan; Ji, Guang-Fu

2016-11-01

The structural, optical, dynamical, and thermodynamic properties of BaZnO2 under pressure are studied based on the density functional theory. The calculated structural parameters are consistent with the available experimental data. In the ground state, the electronic band structure and density of states indicate that BaZnO2 is an insulator with a direct gap of 2.2 eV. The Mulliken charges are also analyzed to characterize the bonding property. After the structural relaxation, the optical properties are studied. It is found that the dielectric function of E Vert x and EVert y are isotropic, whereas the EVert x and EVert z are anisotropic. The effect of pressure on the energy-loss function in the ultraviolet region becomes more obvious as the pressure increases. Furthermore, the dynamical properties under different pressures are investigated using the finite displacement method. We find that the P3121 phase of BaZnO2 is dynamically stable under the pressure ranging from 0 GPa to 30 GPa. The phonon dispersion curves, phonon density of states, vibrational modes and atoms that contribute to these vibrations at {{\\varvec{Γ }}} point under different pressures are also reported in this work. Finally, by employing the quasi-harmonic approximation, the thermodynamic properties such as the temperature dependence of the thermal expansion coefficient, specific heat, entropy and Gibbs free energy under different pressures are investigated. It is found that the influences of the temperature on the heat capacity are much more significant than that of the pressure on it.

Nonlinear Dynamic Behavior of Impact Damage in a Composite Skin-Stiffener Structure

NASA Technical Reports Server (NTRS)

Ooijevaar, T. H.; Rogge, M. D.; Loendersloot, R.; Warnet, L.; Akkerman, R.; deBoer, A.

2013-01-01

One of the key issues in composite structures for aircraft applications is the early identification of damage. Often, service induced damage does not involve visible plastic deformation, but internal matrix related damage, like delaminations. A wide range of technologies, comprising global vibration and local wave propagation methods can be employed for health monitoring purposes. Traditional low frequency modal analysis based methods are linear methods. The effectiveness of these methods is often limited since they rely on a stationary and linear approximation of the system. The nonlinear interaction between a low frequency wave field and a local impact induced skin-stiffener failure is experimentally demonstrated in this paper. The different mechanisms that are responsible for the nonlinearities (opening, closing and contact) of the distorted harmonic waveforms are separated with the help of phase portraits. A basic analytical model is employed to support the observations.

Theoretical and experimental studies of 3β-acetoxy-5α-cholestan-6-one oxime

NASA Astrophysics Data System (ADS)

Khan, Azhar U.; Avecillia, Fernando; Malik, Nazia; Khan, Md. Shahzad; Khan, Mohd Shahid; Mushtaque, Md.

2016-10-01

Steroidal oxime (3β-acetoxy-5α-cholestan- 6-one oxime) has been synthesized using microwave-induced reaction in 3.5 min using saturated steroidal ketone and aqueous hydroxylamine hydrochloride in ethanol. The structure of the compound was elucidated by UV, IR, 1H NMR and X-ray single crystal structure. The computational quantum chemical studies like, IR, UV analysis were performed by density functional theory (DFT) at Becke-3-Lee-Yang-Parr(B3LYP) exchange-correlation functional in combination with 6-31++G(d,p) basis sets. The harmonic vibrational frequencies, the optimized geometric parameters have been interpreted and compared with experimental values. Theoretical wavelength at 214.88 cm-1 correspond to the experimental value 214.0 cm-1. The nature of this transition is n → π*. The theoretical results are in good agreement with experiment results.

Ab initio characterization of ClOOH - Implications for atmospheric chemistry

NASA Technical Reports Server (NTRS)

Lee, Timothy J.; Rendell, Alistair P.

1993-01-01

The equilibrium structure, dipole moment, harmonic vibrational frequencies, and infrared intensities of ClOOH are determined using the CCSD(T) (singles and doubles coupled-cluster theory plus a perturbational estimate of the effects of connected triple excitations) electronic structure method in conjunction with a TZ2P (triple xi plus double polarization) basis set. The heat of formation of CIOOH is determined (using two different isodesmic reactions) to be +1.5 +/- 1 kcal/mol at 0 K or +0.2 +/- 1 kcal/mol at 298.15 K. Using the computed heat of formation, we examined the stability of ClOOH with respect to the ClO + OH, ClOO + H, and HOO + Cl dissociation limits. Since ClOOH is found to be quite stable, it is argued that the chemistry of ClOOH should be included in any accurate modeling of the stratosphere.

Nuclear magnetic resonance spectral analysis and molecular properties of berberine

NASA Astrophysics Data System (ADS)

Huang, Ming-Ju; Lee, Ken S.; Hurley, Sharon J.

An extensive theoretical study of berberine has been performed at the ab initio HF/6-31G**, HF/6-311G**, and B3LYP/6-311G** levels with and without solvent effects. The optimized structures are compared with X-ray data. We found that the optimized structures with solvent effects are in slightly better agreement with X-ray data than those without solvent effects. The 1H and 13C nuclear magnetic resonance (NMR) chemical shifts of berberine were calculated by using the gauge-independent atomic orbital (GIAO) (with and without solvent effects), CSGT, and IGAIM methods. The calculated chemical shifts were compared with the two-dimensional NMR experimental data. Overall, the calculated chemical shifts show very good agreement with the experimental results. The harmonic vibrational frequencies for berberine were calculated at the B3LYP/6-311G** level.

Effect of individual blade control on noise radiation

NASA Technical Reports Server (NTRS)

Swanson, S. M.; Jacklin, Stephen A.; Niesl, G.; Blaas, Achim; Kube, R.

1995-01-01

In a joint research program of NASA Ames Research Center, ZF Luftfahrttechnik, the German Aerospace Research Establishment (DLR), and EUROCOPTER Deutschland, a wind tunnel test was performed to evaluate the effects of Individual Blade Control (IBC) on rotor noise. This test was conducted in the 40x80 ft wind tunnel at NASA Ames Research Center, utilizing a full scale MBB-BO 105 four-bladed rotor system. Three microphones were installed for determination of the radiated noise, two of them on a moveable traverse below the advancing blade side and one in a fixed location below the retreating side. Acoustic results are presented for flight conditions with Blade-Vortex-Interaction (BVI) noise radiation. High noise level reductions were measured for single harmonic control inputs. In addition to the single harmonic inputs, multi-harmonic inputs were evaluated by superimposing 2/rev to 6/rev harmonics. For the first time the efficiency of sharp wavelets (60 deg and 90 deg width) on acoustic noise were measured. In order to achieve an adequate wavelet shape at the blade tip, corrections were made to account for the blade torsional behavior. In parallel with the acoustic measurements, vibratory loads were measured during the BVI flight condition to correlate the effects of IBC on noise and vibrations. It is shown how noise levels and vibrations are affected by specific IBC control inputs. In addition, correlations are made between noise levels and acoustic time histories with IBC phase and amplitude variations. For one IBC input mode with high noise reducing efficiency, a sweep of the moveable microphone traverse below the advancing side shows the effect on BVI noise directivity.

Energy harvesting from a DE-based dynamic vibro-impact system

NASA Astrophysics Data System (ADS)

Yurchenko, D.; Val, D. V.; Lai, Z. H.; Gu, G.; Thomson, G.

2017-10-01

Dielectric elastomer (DE) generators may be used in harvesting energy from ambient vibrations. Based on existing research on the mechanical properties of a circular DE membrane, a DE-based dynamic vibro-impact system is proposed in this paper to convert vibrational energy into electrical one. The dimensional, electrical and dynamic parameters of the DE membrane are analysed and then used to numerically estimate the output voltage of the proposed system. The system output performances under harmonic excitation are further discussed. At last, the comparison study has been conducted with an electromagnetic energy harvesting system, served as a ‘shaking’ flashlight.

The influence of anharmonic and solvent effects on the theoretical vibrational spectra of the guanine-cytosine base pairs in Watson-Crick and Hoogsteen configurations.

PubMed

Bende, Attila; Muntean, Cristina M

2014-03-01

The theoretical IR and Raman spectra of the guanine-cytosine DNA base pairs in Watson-Crick and Hoogsteen configurations were computed using DFT method with M06-2X meta-hybrid GGA exchange-correlation functional, including the anharmonic corrections and solvent effects. The results for harmonic frequencies and their anharmonic corrections were compared with our previously calculated values obtained with the B3PW91 hybrid GGA functional. Significant differences were obtained for the anharmonic corrections calculated with the two different DFT functionals, especially for the stretching modes, while the corresponding harmonic frequencies did not differ considerable. For the Hoogtseen case the H⁺ vibration between the G-C base pair can be characterized as an asymmetric Duffing oscillator and therefore unrealistic anharmonic corrections for normal modes where this proton vibration is involved have been obtained. The spectral modification due to the anharmonic corrections, solvent effects and the influence of sugar-phosphate group for the Watson-Crick and Hoogsteen base pair configurations, respectively, were also discussed. For the Watson-Crick case also the influence of the stacking interaction on the theoretical IR and Raman spectra was analyzed. Including the anharmonic correction in our normal mode analysis is essential if one wants to obtain correct assignments of the theoretical frequency values as compared with the experimental spectra.

Observations of volcanic tremor during January-February 2005 eruption of Mt. Veniaminof, Alaska

USGS Publications Warehouse

De Angelis, Slivio; McNutt, Stephen R.

2007-01-01

Mt. Veniaminof, Alaska Peninsula, is a stratovolcano with a summit ice-filled caldera containing a small intracaldera cone and active vent. From January 2 to February 21, 2005, Mt. Veniaminof erupted. The eruption was characterized by numerous small ash emissions (VEI 0 to 1) and accompanied by low-frequency earthquake activity and volcanic tremor. We have performed spectral analyses of the seismic signals in order to characterize them and to constrain their source. Continuous tremor has durations of minutes to hours with dominant energy in the band 0.5– 4.0 Hz, and spectra characterized by narrow peaks either irregularly (non-harmonic tremor) or regularly spaced (harmonic tremor). The spectra of non-harmonic tremor resemble those of low-frequency events recorded simultaneously with surface ash explosions, suggesting that the source mechanisms might be similar or related. We propose that non-harmonic tremor at Mt. Veniaminof results from the coalescence of gas bubbles while low-frequency events are related to the disruption of large gas pockets within the conduit. Harmonic tremor, characterized by regular and quasisinusoidal waveforms, has duration of hours. Spectra containing up to five harmonics suggest the presence of a resonating source volume that vibrates in a longitudinal acoustic mode. An interesting feature of harmonic tremor is that frequency is observed to change over time; spectral lines move towards higher or lower values while the harmonic nature of the spectra is maintained. Factors controlling the variable characteristics of harmonic tremor include changes in acoustic velocity at the source and variations of the effective size of the resonator.

All-theoretical prediction of cabin noise due to impingement of propeller vortices on a wing structure

NASA Technical Reports Server (NTRS)

Martinez, R.; Cole, J. E., III; Martini, K.; Westagard, A.

1987-01-01

Reported calculations of structure-borne cabin noise for a small twin engine aircraft powered by tractor propellers rely on the following three-stage methodological breakup of the problem: (1) the unsteady-aerodynamic prediction of wing lift harmonics caused by the whipping action of the vortex system trailed from each propeller; (2) the associated wing/fuselage structural response; (3) the cabin noise field for the computed wall vibration. The first part--the estimate of airloads--skirts a full-fledged aeroelastic situation by assuming the wing to be fixed in space while cancelling the downwash field of the cutting vortices. The model is based on an approximate high-frequency lifting-surface theory justified by the blade rate and flight Mach number of application. Its results drive a finite-element representation of the wing accounting for upper and lower skin surfaces, spars, ribs, and the presence of fuel. The fuselage, modeled as a frame-stiffened cylindrical shell, is bolted to the wing.

Parametric study of fluid flow manipulation with piezoelectric macrofiber composite flaps

NASA Astrophysics Data System (ADS)

Sadeghi, O.; Tarazaga, P.; Stremler, M.; Shahab, S.

2017-04-01

Active Fluid Flow Control (AFFC) has received great research attention due to its significant potential in engineering applications. It is known that drag reduction, turbulence management, flow separation delay and noise suppression through active control can result in significantly increased efficiency of future commercial transport vehicles and gas turbine engines. In microfluidics systems, AFFC has mainly been used to manipulate fluid passing through the microfluidic device. We put forward a conceptual approach for fluid flow manipulation by coupling multiple vibrating structures through flow interactions in an otherwise quiescent fluid. Previous investigations of piezoelectric flaps interacting with a fluid have focused on a single flap. In this work, arrays of closely-spaced, free-standing piezoelectric flaps are attached perpendicular to the bottom surface of a tank. The coupling of vibrating flaps due to their interacting with the surrounding fluid is investigated in air (for calibration) and under water. Actuated flaps are driven with a harmonic input voltage, which results in bending vibration of the flaps that can work with or against the flow-induced bending. The size and spatial distribution of the attached flaps, and the phase and frequency of the input actuation voltage are the key parameters to be investigated in this work. Our analysis will characterize the electrohydroelastic dynamics of active, interacting flaps and the fluid motion induced by the system.

Fault diagnosis of rolling element bearing using a new optimal scale morphology analysis method.

PubMed

Yan, Xiaoan; Jia, Minping; Zhang, Wan; Zhu, Lin

2018-02-01

Periodic transient impulses are key indicators of rolling element bearing defects. Efficient acquisition of impact impulses concerned with the defects is of much concern to the precise detection of bearing defects. However, transient features of rolling element bearing are generally immersed in stochastic noise and harmonic interference. Therefore, in this paper, a new optimal scale morphology analysis method, named adaptive multiscale combination morphological filter-hat transform (AMCMFH), is proposed for rolling element bearing fault diagnosis, which can both reduce stochastic noise and reserve signal details. In this method, firstly, an adaptive selection strategy based on the feature energy factor (FEF) is introduced to determine the optimal structuring element (SE) scale of multiscale combination morphological filter-hat transform (MCMFH). Subsequently, MCMFH containing the optimal SE scale is applied to obtain the impulse components from the bearing vibration signal. Finally, fault types of bearing are confirmed by extracting the defective frequency from envelope spectrum of the impulse components. The validity of the proposed method is verified through the simulated analysis and bearing vibration data derived from the laboratory bench. Results indicate that the proposed method has a good capability to recognize localized faults appeared on rolling element bearing from vibration signal. The study supplies a novel technique for the detection of faulty bearing. Copyright © 2018. Published by Elsevier Ltd.

Vibrational and spectroscopic investigation on the structure of 5H-dibenzo[b,f]azipine-5-carboxamide

NASA Astrophysics Data System (ADS)

Muthu, S.; Renuga, S.

2013-10-01

Fourier transform Raman and Fourier transform infrared spectra of 5H-dibenzo[b,f]azepine-5-carboxamide were recorded in the regions 4000-100 cm-1 and 4000-400 cm-1 respectively in the solid phase. 5H-dibenzo[b,f]azepine-5-carboxamide is typically used for the treatment of seizure disorders and neuropathic pain. The equilibrium geometry harmonic vibrational frequencies, infrared intensities and Raman scattering activities were calculated by density functional B3LYP/6-31G(d,p) method. A detailed interpretation of the vibrational spectra of this compound has been made on the basis of the calculated Potential energy distribution (PED). The thermodynamic functions of the title compound were also performed at the above methods and basis set. A detailed interpretation of the infrared and Raman spectra of 5H-dibenzo[b,f]azepine-5-carboxamide is reported. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The linear polarizability (α) and the first order hyperpolarizability (β) values of the investigated molecule have been computed using DFT quantum mechanical calculations. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. The observed and calculated wave numbers are found to be in good agreement. The experimental spectra also coincide satisfactorily with those of theoretically constructed spectra.

FTIR, FT-Raman spectra and ab initio, DFT vibrational analysis of 2,4-dinitrophenylhydrazine.

PubMed

Sundaraganesan, N; Ayyappan, S; Umamaheswari, H; Joshua, B Dominic

2007-01-01

The FTIR and FT-Raman spectra of 2,4-dinitrophenylhydrazine (2,4-DNPH) has been recorded in the region 4000-400 and 3500-50cm-1, respectively. The optimized geometry, frequency and intensity of the vibrational bands of 2,4-DNPH were obtained by the ab initio and density functional theory (DFT) levels of theory with complete relaxation in the potential energy surface using 6-31G(d,p) and 6-311G(d,p) basis sets. The harmonic vibrational frequencies were calculated and the scaled values have been compared with experimental FTIR and FT-Raman spectra. The observed and the calculated frequencies are found to be in good agreement. The experimental spectra also coincide satisfactorily with those of theoretically constructed bar type spectrograms.

FTIR, FT-Raman spectra and ab initio, DFT vibrational analysis of 2,4-dinitrophenylhydrazine

NASA Astrophysics Data System (ADS)

Sundaraganesan, N.; Ayyappan, S.; Umamaheswari, H.; Dominic Joshua, B.

2007-01-01

The FTIR and FT-Raman spectra of 2,4-dinitrophenylhydrazine (2,4-DNPH) has been recorded in the region 4000-400 and 3500-50 cm -1, respectively. The optimized geometry, frequency and intensity of the vibrational bands of 2,4-DNPH were obtained by the ab initio and density functional theory (DFT) levels of theory with complete relaxation in the potential energy surface using 6-31G(d,p) and 6-311G(d,p) basis sets. The harmonic vibrational frequencies were calculated and the scaled values have been compared with experimental FTIR and FT-Raman spectra. The observed and the calculated frequencies are found to be in good agreement. The experimental spectra also coincide satisfactorily with those of theoretically constructed bar type spectrograms.

The Characteristics of Vibration Isolation System with Damping and Stiffness Geometrically Nonlinear

NASA Astrophysics Data System (ADS)

Lu, Ze-Qi; Chen, Li-Qun; Brennan, Michael J.; Li, Jue-Ming; Ding, Hu

2016-09-01

The paper concerns an investigation into the use of both stiffness and damping nonlinearity in the vibration isolator to improve its effectiveness. The nonlinear damping and nonlinear stiffness are both achieved by horizontal damping and stiffness as the way of the geometrical nonlinearity. The harmonic balance method is used to analyze the force transmissibility of such vibration isolation system. It is found that as the horizontal damping increasing, the height of the force transmissibility peak is decreased and the high-frequency force transmissibility is almost the same. The results are also validated by some numerical method. Then the RMS of transmissibility under Gaussian white noise is calculated numerically, the results demonstrate that the beneficial effects of the damping nonlinearity can be achieved under random excitation.

Evaluation of the effect of vibration nonlinearity on convergence behavior of adaptive higher harmonic controllers

NASA Technical Reports Server (NTRS)

Molusis, J. A.; Mookerjee, P.; Bar-Shalom, Y.

1983-01-01

Effect of nonlinearity on convergence of the local linear and global linear adaptive controllers is evaluated. A nonlinear helicopter vibration model is selected for the evaluation which has sufficient nonlinearity, including multiple minimum, to assess the vibration reduction capability of the adaptive controllers. The adaptive control algorithms are based upon a linear transfer matrix assumption and the presence of nonlinearity has a significant effect on algorithm behavior. Simulation results are presented which demonstrate the importance of the caution property in the global linear controller. Caution is represented by a time varying rate weighting term in the local linear controller and this improves the algorithm convergence. Nonlinearity in some cases causes Kalman filter divergence. Two forms of the Kalman filter covariance equation are investigated.

Piezoelectric monolayers as nonlinear energy harvesters.

PubMed

López-Suárez, Miquel; Pruneda, Miguel; Abadal, Gabriel; Rurali, Riccardo

2014-05-02

We study the dynamics of h-BN monolayers by first performing ab-initio calculations of the deformation potential energy and then solving numerically a Langevine-type equation to explore their use in nonlinear vibration energy harvesting devices. An applied compressive strain is used to drive the system into a nonlinear bistable regime, where quasi-harmonic vibrations are combined with low-frequency swings between the minima of a double-well potential. Due to its intrinsic piezoelectric response, the nonlinear mechanical harvester naturally provides an electrical power that is readily available or can be stored by simply contacting the monolayer at its ends. Engineering the induced nonlinearity, a 20 nm2 device is predicted to harvest an electrical power of up to 0.18 pW for a noisy vibration of 5 pN.

Anomaly detection of turbopump vibration in Space Shuttle Main Engine using statistics and neural networks

NASA Technical Reports Server (NTRS)

Lo, C. F.; Wu, K.; Whitehead, B. A.

1993-01-01

The statistical and neural networks methods have been applied to investigate the feasibility in detecting anomalies in turbopump vibration of SSME. The anomalies are detected based on the amplitude of peaks of fundamental and harmonic frequencies in the power spectral density. These data are reduced to the proper format from sensor data measured by strain gauges and accelerometers. Both methods are feasible to detect the vibration anomalies. The statistical method requires sufficient data points to establish a reasonable statistical distribution data bank. This method is applicable for on-line operation. The neural networks method also needs to have enough data basis to train the neural networks. The testing procedure can be utilized at any time so long as the characteristics of components remain unchanged.

KOSMOS: a universal morph server for nucleic acids, proteins and their complexes

PubMed Central

Seo, Sangjae; Kim, Moon Ki

2012-01-01

KOSMOS is the first online morph server to be able to address the structural dynamics of DNA/RNA, proteins and even their complexes, such as ribosomes. The key functions of KOSMOS are the harmonic and anharmonic analyses of macromolecules. In the harmonic analysis, normal mode analysis (NMA) based on an elastic network model (ENM) is performed, yielding vibrational modes and B-factor calculations, which provide insight into the potential biological functions of macromolecules based on their structural features. Anharmonic analysis involving elastic network interpolation (ENI) is used to generate plausible transition pathways between two given conformations by optimizing a topology-oriented cost function that guarantees a smooth transition without steric clashes. The quality of the computed pathways is evaluated based on their various facets, including topology, energy cost and compatibility with the NMA results. There are also two unique features of KOSMOS that distinguish it from other morph servers: (i) the versatility in the coarse-graining methods and (ii) the various connection rules in the ENM. The models enable us to analyze macromolecular dynamics with the maximum degrees of freedom by combining a variety of ENMs from full-atom to coarse-grained, backbone and hybrid models with one connection rule, such as distance-cutoff, number-cutoff or chemical-cutoff. KOSMOS is available at http://bioengineering.skku.ac.kr/kosmos. PMID:22669912